diff --git a/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/MRCC.txt b/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/MRCC.txt new file mode 100644 index 0000000..ff28858 --- /dev/null +++ b/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/MRCC.txt @@ -0,0 +1,887 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, + Mate Farkas, Peter Nagy, David Mester, 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 + + ************************ 2018-02-07 03:08:17 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +# TITLE +basis=aVTZ-EMSL +#iface=cfour +uncontract=off +itol=18 +calc=CCSDT(Q) +mem=18GB +core=frozen +scftol=10 +cctol=7 +ccmaxit=999 +scfmaxit=9999 +scftype=UHF +scfiguess=ao +charge=-1 +rest=2 +mult=1 +unit=bohr +geom +C +N 1 R + +R=2.2357 + + + + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + basis=avtz-emsl + 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=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + cctol=7 + charge=-1 + cialg=disk + ciguess=off + cmpgrp=auto + core=frozen + corembed=off + dboc=off + dendec=cholesky + dens=0 + 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=zmat + gopt=off + ghost=none + gtol=7 + grtol=10 + hamilton=dc + iface=none + intalg=auto + itol=18 + lcorthr=loose + lccrest=off + lmp2dens=on + lnoepso=3e-5 + lnoepsv=1e-6 + localcc=off + locintrf=disk + maxact=off + maxex=0 + bfbasis=none + mem=18gb + 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= + optmaxit=50 + optetol=1e-6 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloco=off + orblocv=off + osveps=1e-3 + ovirt=off + ovosnorb=80.0 + ptfreq=0.0 + popul=off + pressure=100000 + qmmm=off + refdet=none + rest=2 + rgrid=log3 + rohftype=semicanonical + scspe=1.d0 + scsps=1.2d0 + scspt=0.33333333333333 + scfalg=auto + scfdamp=off + scfdiis=on + scfdiis_end=9999 + scfdiis_start=1 + scfdiis_step=1 + scfdtol=14 + scfext=10 + scfiguess=ao + scflshift=off + scfmaxit=9999 + scftype=uhf + scftol=10 + spairtol=1e-4 + symm= + talg=occ + temp=298.15 + test=off + tprint=off + uncontract=off + unit=bohr + verbosity=2 + wpairtol=0.100000000E-05 + + ************************ 2018-02-07 03:08:18 ************************* + Executing integ... + + Allocation of 18.0 Gbytes of memory... + + Number of atoms: 2 + Charge: -1 + Number of electrons: 14 + Number of core electrons: 4 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 0.00000000 0.00000000 0.00000000 12.000000 6 + 2 N 2.23570000 0.00000000 0.00000000 14.003074 7 + + This molecule is linear. + + Rotational constants [cm-1]: + 1.863748213765 + + Point group: Cxv + Computational point group: C2v + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 0.00000000 -1.20396044 + 2 N 0.00000000 0.00000000 1.03173956 + + Nuclear repulsion energy [au]: 18.786062530751 + + + Basis set information: + + Maximum angular momentum: f + Maximum number of contracted Gaussians: 5 + Maximum number of primitive Gaussians: 11 + Spherical harmonic GTOs are used. + + 1 C avtz-emsl [ 11s 6p 3d 2f | 5s 4p 3d 2f ] + 2 N avtz-emsl [ 11s 6p 3d 2f | 5s 4p 3d 2f ] + + Total number of basis functions: 92 + + + 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 38 + B1 22 + B2 22 + A2 10 + + + Calculation of overlap integrals... + CPU time [min]: 0.164 Wall time [min]: 0.022 + Calculation of kinetic energy integrals... + CPU time [min]: 0.203 Wall time [min]: 0.024 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.221 Wall time [min]: 0.025 + + Calculation of prescreening integrals... + CPU time [min]: 0.356 Wall time [min]: 0.029 + + Calculation of two-electron integrals... + 2% done. + 22% done. + 52% done. + 100% done. + CPU time [min]: 1.281 Wall time [min]: 0.160 + + ************************ 2018-02-07 03:08:28 ************************* + Executing scf... + + Allocation of 18.0 Gbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.047 Wall time [min]: 0.031 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 1 IS -95.7431629846673786 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.165 Wall time [min]: 0.040 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 2 IS -92.1207777553279357 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.300 Wall time [min]: 0.049 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 3 IS -92.2747511079994212 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.370 Wall time [min]: 0.053 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 4 IS -92.3372626413575261 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.476 Wall time [min]: 0.060 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 5 IS -92.3405747370156575 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.570 Wall time [min]: 0.066 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 6 IS -92.3411247801183777 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.711 Wall time [min]: 0.076 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 7 IS -92.3411821844470353 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.758 Wall time [min]: 0.079 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 8 IS -92.3411839144433202 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.853 Wall time [min]: 0.085 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 9 IS -92.3411839561637464 [AU] + ====================================================================== + ITERATION STEP 10 + CPU time [min]: 0.899 Wall time [min]: 0.088 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 10 IS -92.3411839567999380 [AU] + ====================================================================== + ITERATION STEP 11 + CPU time [min]: 0.943 Wall time [min]: 0.091 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 11 IS -92.3411839568117756 [AU] + ====================================================================== + ITERATION STEP 12 + CPU time [min]: 0.988 Wall time [min]: 0.094 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 12 IS -92.3411839568126851 [AU] + ====================================================================== + ITERATION STEP 13 + CPU time [min]: 1.032 Wall time [min]: 0.097 + + ALPHA OCC: 5 1 1 0 + BETA OCC: 5 1 1 0 + ***HARTREE-FOCK ENERGY IN STEP 13 IS -92.3411839568127562 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + A1 B1 B2 A2 + FINAL ALPHA OCC: 5 1 1 0 + FINAL BETA OCC: 5 1 1 0 + + ***FINAL HARTREE-FOCK ENERGY: -92.3411839568127562 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2018-02-07 03:08:35 ************************* + Executing ovirt... + + ovirt, the routine of orbital optimization and integral transformation +Wed Feb 7 03:08:35 EST 2018 + Allocated memory: 18432 Mb + UHF calculation! + integral transformation: AOs --- MOs (alpha-alpha) + # of basis functions, # of int. blocks 92 1 +100 % + second part +100 % + integral transformation is completed! + integral transformation: AOs ------ MOs (beta-beta) + # of basis functions, # of int. blocks 92 1 +100 % + second part +100 % + integral transformation is completed! + integral transformation: AOs ----- MOs (alpha-beta) + size 59248 1 +# of basis functions, # of int. blocks 92 1 + integral transformation +======================================== +Wed Feb 7 03:13:15 EST 2018 + ovirt terminated normally + + ************************ 2018-02-07 03:13:17 ************************* + 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: 38 + Number of diagrams in T^3 equations: 49 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.6045E+12 + Probable CPU time per iteration step (hours): 36.04 + Required memory (Mbytes): 13452.4 + Number of intermediates: 79 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 310.9 + + ************************ 2018-02-07 03:13:18 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of9216.0 Mbytes of memory... + Number of spinorbitals: 180 + Number of alpha electrons: 5 + Number of beta electrons: 5 + Spin multiplicity: 1 + z-component of spin: 0.0 + Spatial symmetry: 1 + Convergence criterion: 1.0E-07 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 282 + Number of 2 -fold excitations: 65873 + Number of 3 -fold excitations: 8108704 + Total number of configurations: 8174860 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 234.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 4 + Number of excitations: 2528981 + Spin case 2 Alpha: 1 Beta: 3 + Number of excitations: 104870144 + Spin case 3 Alpha: 2 Beta: 2 + Number of excitations: 318722832 + Spin case 4 Alpha: 3 Beta: 1 + Number of excitations: 104870144 + Spin case 5 Alpha: 4 Beta: 0 + Number of excitations: 2528981 + Number of 4 -fold excitations: 533521082 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1059.9950 1155.4747 + Integer: 19.1854 + Total: 1079.1804 1174.6601 + + + ************************ 2018-02-07 03:13:32 ************************* + 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... + Number of floating-point operations per iteration step: 1.1842E+10 + Probable CPU time per iteration step (hours): 0.12 + Required memory (Mbytes): 6873.0 + Number of intermediates: 48 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 249.8 + + ************************ 2018-02-07 03:13:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of6873.0 Mbytes of memory... + Number of spinorbitals: 180 + Number of alpha electrons: 5 + Number of beta electrons: 5 + Spin multiplicity: 1 + z-component of spin: 0.0 + Spatial symmetry: 1 + Convergence criterion: 1.0E-07 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 282 + Number of 2 -fold excitations: 65873 + Total number of configurations: 66156 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 190.7 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 245888 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 3808464 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 3808464 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 245888 + Number of 3 -fold excitations: 8108704 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 292.5133 686.5757 + Integer: 0.8179 + Total: 293.3312 687.3936 + + + ************************ 2018-02-07 03:13:34 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPUs: 32 + Allocation of 686.6 Mbytes of memory... + Number of spinorbitals: 180 + Number of alpha electrons: 5 + Number of beta electrons: 5 + Spin multiplicity: 1 + z-component of spin: 0.0 + Spatial symmetry: 1 + Convergence criterion: 1.0E-07 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 282 + Number of 2-fold excitations: 65873 + Total number of determinants: 66156 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 190.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -92.341183956813 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 1.17246969 + CPU time [min]: 6.671 Wall time [min]: 1.894 + + Iteration 1 CC energy: -92.69297773 Energy decrease: 0.35179377 + ====================================================================== + Norm of residual vector: 0.21347082 + CPU time [min]: 11.178 Wall time [min]: 2.568 + + Iteration 2 CC energy: -92.67965965 Energy decrease: 0.01331808 + ====================================================================== + Norm of residual vector: 0.05641490 + CPU time [min]: 15.646 Wall time [min]: 3.163 + + Iteration 3 CC energy: -92.69131266 Energy decrease: 0.01165301 + ====================================================================== + Norm of residual vector: 0.01638842 + CPU time [min]: 20.402 Wall time [min]: 4.219 + + Iteration 4 CC energy: -92.69298432 Energy decrease: 0.00167167 + ====================================================================== + Norm of residual vector: 0.00633110 + CPU time [min]: 24.785 Wall time [min]: 4.780 + + Iteration 5 CC energy: -92.69283138 Energy decrease: 0.00015295 + ====================================================================== + Norm of residual vector: 0.00215093 + CPU time [min]: 29.875 Wall time [min]: 5.941 + + Iteration 6 CC energy: -92.69284771 Energy decrease: 0.00001633 + ====================================================================== + Norm of residual vector: 0.00065393 + CPU time [min]: 34.445 Wall time [min]: 6.591 + + Iteration 7 CC energy: -92.69284511 Energy decrease: 0.00000260 + ====================================================================== + Norm of residual vector: 0.00022548 + CPU time [min]: 38.702 Wall time [min]: 7.342 + + Iteration 8 CC energy: -92.69283831 Energy decrease: 0.00000680 + ====================================================================== + Norm of residual vector: 0.00009102 + CPU time [min]: 43.284 Wall time [min]: 8.157 + + Iteration 9 CC energy: -92.69283783 Energy decrease: 0.00000048 + ====================================================================== + Norm of residual vector: 0.00002878 + CPU time [min]: 48.133 Wall time [min]: 8.843 + + Iteration 10 CC energy: -92.69283799 Energy decrease: 0.00000016 + ====================================================================== + Norm of residual vector: 0.00000885 + CPU time [min]: 52.551 Wall time [min]: 9.642 + + Iteration 11 CC energy: -92.69283771 Energy decrease: 0.00000028 + ====================================================================== + Norm of residual vector: 0.00000272 + CPU time [min]: 57.188 Wall time [min]: 10.647 + + Iteration 12 CC energy: -92.69283764 Energy decrease: 0.00000007 + ====================================================================== + Norm of residual vector: 0.00000081 + CPU time [min]: 62.309 Wall time [min]: 11.172 + + Iteration 13 CC energy: -92.69283767 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000027 + CPU time [min]: 66.835 Wall time [min]: 12.344 + + Iteration 14 CC energy: -92.69283768 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000009 + CPU time [min]: 70.842 Wall time [min]: 12.740 + + Iteration 15 CC energy: -92.69283767 Energy decrease: 3.4810E-09 + ====================================================================== + + Iteration has converged in 15 steps. + + Final results: + Total CCSD energy [au]: -92.692837672897 + Total MP2 energy [au]: -92.692977728434 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 245888 + CPU time [min]: 71.152 Wall time [min]: 12.753 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 3808464 + CPU time [min]: 72.022 Wall time [min]: 12.780 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 3808464 + CPU time [min]: 72.889 Wall time [min]: 12.807 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 245888 + CPU time [min]: 73.278 Wall time [min]: 12.972 + ====================================================================== + Number of 3-fold excitations: 8108704 + CPU time [min]: 73.278 Wall time [min]: 12.972 + + Total CCSD[T] energy [au]: -92.714001384978 + Total CCSD(T) energy [au]: -92.713097996516 + + ************************ 2018-02-07 03:26:34 ************************* + 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: 38 + Number of diagrams in T^3 equations: 49 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.6045E+12 + Probable CPU time per iteration step (hours): 36.04 + Required memory (Mbytes): 13452.4 + Number of intermediates: 79 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 310.9 + + ************************ 2018-02-07 03:26:37 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of9216.0 Mbytes of memory... + Number of spinorbitals: 180 + Number of alpha electrons: 5 + Number of beta electrons: 5 + Spin multiplicity: 1 + z-component of spin: 0.0 + Spatial symmetry: 1 + Convergence criterion: 1.0E-07 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 282 + Number of 2 -fold excitations: 65873 + Number of 3 -fold excitations: 8108704 + Total number of configurations: 8174860 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 234.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 4 + Number of excitations: 2528981 + Spin case 2 Alpha: 1 Beta: 3 + Number of excitations: 104870144 + Spin case 3 Alpha: 2 Beta: 2 + Number of excitations: 318722832 + Spin case 4 Alpha: 3 Beta: 1 + Number of excitations: 104870144 + Spin case 5 Alpha: 4 Beta: 0 + Number of excitations: 2528981 + Number of 4 -fold excitations: 533521082 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1059.9950 1155.4747 + Integer: 19.1854 + Total: 1079.1804 1174.6601 + + + ************************ 2018-02-07 03:26:45 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPUs: 32 + Allocation of 1155.5 Mbytes of memory... + Number of spinorbitals: 180 + Number of alpha electrons: 5 + Number of beta electrons: 5 + Spin multiplicity: 1 + z-component of spin: 0.0 + Spatial symmetry: 1 + Convergence criterion: 1.0E-07 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 282 + Number of 2-fold excitations: 65873 + Number of 3-fold excitations: 8108704 + Total number of determinants: 8174860 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 234.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -92.341183956813 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.32537373 + CPU time [min]: 69.069 Wall time [min]: 5.220 + + Iteration 1 CC energy: -92.69283767 Energy decrease: 3.3130E-10 + ====================================================================== + Norm of residual vector: 0.07918583 + CPU time [min]: 133.898 Wall time [min]: 8.985 + + Iteration 2 CC energy: -92.70836828 Energy decrease: 0.01553060 + ====================================================================== + Norm of residual vector: 0.02977746 + CPU time [min]: 202.009 Wall time [min]: 13.071 + + Iteration 3 CC energy: -92.71172382 Energy decrease: 0.00335555 + ====================================================================== + Norm of residual vector: 0.00886321 + CPU time [min]: 268.083 Wall time [min]: 16.592 + + Iteration 4 CC energy: -92.71243169 Energy decrease: 0.00070786 + ====================================================================== + Norm of residual vector: 0.00374391 + CPU time [min]: 332.897 Wall time [min]: 19.607 + + Iteration 5 CC energy: -92.71281635 Energy decrease: 0.00038466 + ====================================================================== + Norm of residual vector: 0.00142553 + CPU time [min]: 404.322 Wall time [min]: 23.317 + + Iteration 6 CC energy: -92.71283515 Energy decrease: 0.00001880 + ====================================================================== + Norm of residual vector: 0.00065595 + CPU time [min]: 476.697 Wall time [min]: 28.106 + + Iteration 7 CC energy: -92.71282855 Energy decrease: 0.00000660 + ====================================================================== + Norm of residual vector: 0.00031182 + CPU time [min]: 551.295 Wall time [min]: 32.808 + + Iteration 8 CC energy: -92.71283490 Energy decrease: 0.00000635 + ====================================================================== + Norm of residual vector: 0.00012967 + CPU time [min]: 624.070 Wall time [min]: 36.865 + + Iteration 9 CC energy: -92.71283853 Energy decrease: 0.00000363 + ====================================================================== + Norm of residual vector: 0.00005442 + CPU time [min]: 694.325 Wall time [min]: 40.964 + + Iteration 10 CC energy: -92.71283939 Energy decrease: 0.00000085 + ====================================================================== + Norm of residual vector: 0.00002271 + CPU time [min]: 765.783 Wall time [min]: 45.141 + + Iteration 11 CC energy: -92.71283913 Energy decrease: 0.00000026 + ====================================================================== + Norm of residual vector: 0.00000844 + CPU time [min]: 837.032 Wall time [min]: 49.278 + + Iteration 12 CC energy: -92.71283910 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000360 + CPU time [min]: 914.391 Wall time [min]: 53.897 + + Iteration 13 CC energy: -92.71283918 Energy decrease: 0.00000008 + ====================================================================== + Norm of residual vector: 0.00000145 + CPU time [min]: 987.406 Wall time [min]: 58.844 + + Iteration 14 CC energy: -92.71283920 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000058 + CPU time [min]: 1065.874 Wall time [min]: 63.726 + + Iteration 15 CC energy: -92.71283919 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000023 + CPU time [min]: 1141.736 Wall time [min]: 68.274 + + Iteration 16 CC energy: -92.71283919 Energy decrease: 4.3219E-09 + ====================================================================== + Norm of residual vector: 0.00000010 + CPU time [min]: 1215.507 Wall time [min]: 72.009 + + Iteration 17 CC energy: -92.71283919 Energy decrease: 1.3870E-09 + ====================================================================== + Norm of residual vector: 0.00000005 + CPU time [min]: 1276.658 Wall time [min]: 75.479 + + Iteration 18 CC energy: -92.71283919 Energy decrease: 5.2140E-11 + ====================================================================== + + Iteration has converged in 18 steps. + + Final results: + Total CCSDT energy [au]: -92.712839187768 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 4 + Number of excitations: 2528981 + CPU time [min]: 1292.388 Wall time [min]: 76.119 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 3 + Number of excitations: 104870144 + CPU time [min]: 1544.379 Wall time [min]: 84.937 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 2 + Number of excitations: 318722832 + CPU time [min]: 2110.181 Wall time [min]: 104.973 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 1 + Number of excitations: 104870144 + CPU time [min]: 2322.194 Wall time [min]: 112.444 + ====================================================================== + Spin case 5 Alpha: 4 Beta: 0 + Number of excitations: 2528981 + CPU time [min]: 2334.697 Wall time [min]: 112.899 + ====================================================================== + Number of 4-fold excitations: 533521082 + CPU time [min]: 2334.697 Wall time [min]: 112.899 + + Total CCSDT[Q] energy [au]: -92.713371978475 + Total CCSDT(Q) energy [au]: -92.714597414885 + + ************************ 2018-02-07 05:19:40 ************************* + Normal termination of mrcc. + ********************************************************************** +--- SharcNET Job Epilogue --- +Job completed successfully. + jobid: 1521309 + resid: 3002627 + exit status: 0 + allocated time: 7884.21 + user time: 129622 + system time: 15198 +peak rss=5632274432; peak vsz=5632274432 (bytes) +atime=7884.21; utime=129622; stime=15198; exit=0 diff --git a/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/molpro.txt b/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/molpro.txt new file mode 100644 index 0000000..bde060b --- /dev/null +++ b/CN-/X/r=2.2357_Bohr/aug-cc-pV3Z-NR/molpro.txt @@ -0,0 +1,1742 @@ + + Primary working directories : . + Secondary working directories : . + Wavefunction directory : /home/dattani/wfu/ + Main file repository : /home/dattani/Li2_old/CN-/fc/./ + + SHA1 : c51528690e241e4bfddaa1efad45229768b24895 + NAME : 2012.1.15 + ARCHNAME : Linux/x86_64 + FC : /usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/bin/intel64/ifort + FCVERSION : 14.0.2 + BLASLIB : -L/usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : fkfmpg + + Nodes nprocs + alnode147 1 + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,CN- + geometry={C;N,C,2.2357} + gthresh,oneint=1e-18,twoint=1e-18 !,THROVL=1e-11,THRORTH=2.d-6 + THRESH,ENERGY=1d-16 + + basis = aug-cc-pVTZ + + memory 5880, M + + print basis,orbitals=2,civector + + wf,charge=-1,spin=0 + + uhf + rhf + {rcisd;maxit,9999} + {rccsd(t);maxit,9999} + {uccsd(t);maxit,9999} + casscf + {fciqmc;core} + + Variables initialized (781), CPU time= 0.00 sec + Commands initialized (547), CPU time= 0.00 sec, 516 directives. + Default parameters read. Elapsed time= 0.07 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked Oct 10 2014 10:48:57 + + + ********************************************************************************************************************************** + LABEL * + Linux-3.0.101-68-default/alnode147(x86_64) 64 bit serial version DATE: 07-Feb-18 TIME: 09:32:40 + ********************************************************************************************************************************** + + SHA1: c51528690e241e4bfddaa1efad45229768b24895 + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 + + + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-16 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 + + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = AUG-CC-PVTZ + + + Variable memory set to 5880000000 words, buffer space 230000 words + + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S aug-cc-pVTZ selected for orbital group 1 + Library entry C P aug-cc-pVTZ selected for orbital group 1 + Library entry C D aug-cc-pVTZ selected for orbital group 1 + Library entry C F aug-cc-pVTZ selected for orbital group 1 + Library entry N S aug-cc-pVTZ selected for orbital group 2 + Library entry N P aug-cc-pVTZ selected for orbital group 2 + Library entry N D aug-cc-pVTZ selected for orbital group 2 + Library entry N F aug-cc-pVTZ selected for orbital group 2 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + Orientation using atomic masses + Molecule type: Linear + Symmetry elements: X,Y + Rotational constants: 55.8395330 55.8395330 0.0000000 GHz (calculated with average atomic masses) + + Point group C2v + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 0.000000000 0.000000000 -1.203595214 + 2 N 7.00 0.000000000 0.000000000 1.032104786 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.235700000 + ( 1.183081486) + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A1 1 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000 + 2.1 A1 1235.000000 0.004108 -0.000878 0.000000 0.000000 + 3.1 A1 280.800000 0.021087 -0.004540 0.000000 0.000000 + 4.1 A1 79.270000 0.081853 -0.018133 0.000000 0.000000 + 25.590000 0.234817 -0.055760 0.000000 0.000000 + 8.997000 0.434401 -0.126895 0.000000 0.000000 + 3.319000 0.346129 -0.170352 0.000000 0.000000 + 0.905900 0.039378 0.140382 1.000000 0.000000 + 0.364300 -0.008983 0.598684 0.000000 0.000000 + 0.128500 0.002385 0.395389 0.000000 1.000000 + 5.1 A1 1 1s 0.044020 1.000000 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0.041262 0.151814 1.000000 0.000000 + 0.511800 -0.008508 0.599944 0.000000 0.000000 + 0.178700 0.002384 0.387462 0.000000 1.000000 + 24.1 A1 2 1s 0.057600 1.000000 + 25.1 A1 2 2pz 26.630000 0.014670 0.000000 0.000000 + 26.1 A1 5.948000 0.091764 0.000000 0.000000 + 27.1 A1 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 28.1 A1 2 2pz 0.049100 1.000000 + 29.1 A1 2 3d0 1.654000 1.000000 + 30.1 A1 2 3d2+ 1.654000 1.000000 + 31.1 A1 2 3d0 0.469000 1.000000 + 32.1 A1 2 3d2+ 0.469000 1.000000 + 33.1 A1 2 3d0 0.151000 1.000000 + 34.1 A1 2 3d2+ 0.151000 1.000000 + 35.1 A1 2 4f0 1.093000 1.000000 + 36.1 A1 2 4f2+ 1.093000 1.000000 + 37.1 A1 2 4f0 0.364000 1.000000 + 38.1 A1 2 4f2+ 0.364000 1.000000 + 1.2 B1 1 2px 18.710000 0.014031 0.000000 0.000000 + 2.2 B1 4.133000 0.086866 0.000000 0.000000 + 3.2 B1 1.200000 0.290216 0.000000 0.000000 + 0.382700 0.501008 1.000000 0.000000 + 0.120900 0.343406 0.000000 1.000000 + 4.2 B1 1 2px 0.035690 1.000000 + 5.2 B1 1 3d1+ 1.097000 1.000000 + 6.2 B1 1 3d1+ 0.318000 1.000000 + 7.2 B1 1 3d1+ 0.100000 1.000000 + 8.2 B1 1 4f1+ 0.761000 1.000000 + 9.2 B1 1 4f3+ 0.761000 1.000000 + 10.2 B1 1 4f1+ 0.268000 1.000000 + 11.2 B1 1 4f3+ 0.268000 1.000000 + 12.2 B1 2 2px 26.630000 0.014670 0.000000 0.000000 + 13.2 B1 5.948000 0.091764 0.000000 0.000000 + 14.2 B1 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 15.2 B1 2 2px 0.049100 1.000000 + 16.2 B1 2 3d1+ 1.654000 1.000000 + 17.2 B1 2 3d1+ 0.469000 1.000000 + 18.2 B1 2 3d1+ 0.151000 1.000000 + 19.2 B1 2 4f1+ 1.093000 1.000000 + 20.2 B1 2 4f3+ 1.093000 1.000000 + 21.2 B1 2 4f1+ 0.364000 1.000000 + 22.2 B1 2 4f3+ 0.364000 1.000000 + 1.3 B2 1 2py 18.710000 0.014031 0.000000 0.000000 + 2.3 B2 4.133000 0.086866 0.000000 0.000000 + 3.3 B2 1.200000 0.290216 0.000000 0.000000 + 0.382700 0.501008 1.000000 0.000000 + 0.120900 0.343406 0.000000 1.000000 + 4.3 B2 1 2py 0.035690 1.000000 + 5.3 B2 1 3d1- 1.097000 1.000000 + 6.3 B2 1 3d1- 0.318000 1.000000 + 7.3 B2 1 3d1- 0.100000 1.000000 + 8.3 B2 1 4f1- 0.761000 1.000000 + 9.3 B2 1 4f3- 0.761000 1.000000 + 10.3 B2 1 4f1- 0.268000 1.000000 + 11.3 B2 1 4f3- 0.268000 1.000000 + 12.3 B2 2 2py 26.630000 0.014670 0.000000 0.000000 + 13.3 B2 5.948000 0.091764 0.000000 0.000000 + 14.3 B2 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 15.3 B2 2 2py 0.049100 1.000000 + 16.3 B2 2 3d1- 1.654000 1.000000 + 17.3 B2 2 3d1- 0.469000 1.000000 + 18.3 B2 2 3d1- 0.151000 1.000000 + 19.3 B2 2 4f1- 1.093000 1.000000 + 20.3 B2 2 4f3- 1.093000 1.000000 + 21.3 B2 2 4f1- 0.364000 1.000000 + 22.3 B2 2 4f3- 0.364000 1.000000 + 1.4 A2 1 3d2- 1.097000 1.000000 + 2.4 A2 1 3d2- 0.318000 1.000000 + 3.4 A2 1 3d2- 0.100000 1.000000 + 4.4 A2 1 4f2- 0.761000 1.000000 + 5.4 A2 1 4f2- 0.268000 1.000000 + 6.4 A2 2 3d2- 1.654000 1.000000 + 7.4 A2 2 3d2- 0.469000 1.000000 + 8.4 A2 2 3d2- 0.151000 1.000000 + 9.4 A2 2 4f2- 1.093000 1.000000 + 10.4 A2 2 4f2- 0.364000 1.000000 + + NUCLEAR CHARGE: 13 + NUMBER OF PRIMITIVE AOS: 134 + NUMBER OF SYMMETRY AOS: 116 + NUMBER OF CONTRACTIONS: 92 ( 38A1 + 22B1 + 22B2 + 10A2 ) + NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 ) + NUMBER OF VALENCE ORBITALS: 8 ( 4A1 + 2B1 + 2B2 + 0A2 ) + + + NUCLEAR REPULSION ENERGY 18.78606253 + + EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 + EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 + EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 + + Eigenvalues of metric + + 1 0.272E-03 0.172E-02 0.191E-02 0.285E-02 0.149E-01 0.217E-01 0.365E-01 0.580E-01 + 2 0.266E-02 0.169E-01 0.366E-01 0.475E-01 0.896E-01 0.117E+00 0.172E+00 0.245E+00 + 3 0.266E-02 0.169E-01 0.366E-01 0.475E-01 0.896E-01 0.117E+00 0.172E+00 0.245E+00 + 4 0.603E-01 0.147E+00 0.313E+00 0.448E+00 0.520E+00 0.771E+00 0.105E+01 0.174E+01 + + + Contracted 2-electron integrals neglected if value below 1.0D-18 + AO integral compression algorithm 1 Integral accuracy 1.0D-18 + + 22.282 MB (compressed) written to integral file ( 87.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2415093. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2415093 RECORD LENGTH: 524288 + + Memory used in sort: 2.97 MW + + SORT1 READ 3206032. AND WROTE 1981148. INTEGRALS IN 6 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.06 SEC + SORT2 READ 1981148. AND WROTE 2415093. INTEGRALS IN 85 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.08 SEC + + FILE SIZES: FILE 1: 30.0 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 55.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.66 0.57 + REAL TIME * 1.62 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + +1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 7+ 7- + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-17 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.20 (ALPHA) 0.20 (BETA) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 6 2 2 0 + + Molecular orbital dump at record 2200.2 + + Initial alpha occupation 5 1 1 0 + Initial beta occupation 5 1 1 0 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS + 1 0.000D+00 0.000D+00 -92.30928797 112.727594 0.00000 0.00000 0.08694 0 + 2 0.112D-01 0.410D-02 -92.33635915 110.315339 0.00000 0.00000 0.22745 1 + 3 0.317D-02 0.140D-02 -92.33955441 110.200533 0.00000 0.00000 0.15319 2 + 4 0.210D-02 0.591D-03 -92.34079742 109.955925 0.00000 0.00000 0.15691 3 + 5 0.154D-02 0.257D-03 -92.34111218 109.878856 0.00000 0.00000 0.14754 4 + 6 0.167D-02 0.101D-03 -92.34118002 109.838568 0.00000 0.00000 0.14609 5 + 7 0.762D-03 0.241D-04 -92.34118380 109.833410 0.00000 0.00000 0.14560 6 + 8 0.175D-03 0.475D-05 -92.34118395 109.832957 0.00000 0.00000 0.14587 7 + 9 0.228D-04 0.124D-05 -92.34118396 109.832980 0.00000 0.00000 0.14597 6 + 10 0.589D-05 0.376D-06 -92.34118396 109.833000 0.00000 0.00000 0.14601 6 + 11 0.184D-05 0.109D-06 -92.34118396 109.833008 0.00000 0.00000 0.14600 5 + 12 0.804D-06 0.347D-07 -92.34118396 109.833010 0.00000 0.00000 0.14600 6 + 13 0.180D-06 0.924D-08 -92.34118396 109.833012 0.00000 0.00000 0.14600 6 + 14 0.887D-07 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0.020 Max. occupation: 1.980): + + Closed: 5 1 1 0 + Active: 0 0 0 0 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 0.41 700 1000 520 2200 + GEOM BASIS MCVARS UHF + + PROGRAMS * TOTAL UHF INT + CPU TIMES * 0.87 0.21 0.57 + REAL TIME * 1.87 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 7+ 7- + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-17 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. 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-1.6626 -0.051647 0.040093 -0.134568 2.092492 -0.001974 -0.078596 0.244940 -0.011273 0.000000 -0.004028 + 0.000000 -0.132784 0.023577 0.002710 -1.330578 0.004781 -0.038493 0.058574 0.000959 -0.000000 + 0.010205 0.000000 + + 3.2 0 0.3125 -1.8348 -0.147707 -0.173458 -2.026359 -1.534686 0.003862 -0.288599 -0.972934 -0.005824 0.000000 -0.137592 + -0.000000 -0.091800 0.057132 1.191494 3.084076 0.008936 -0.077205 -0.832816 -0.008108 0.000000 + 0.111650 0.000000 + + 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- + 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- + 2 4f1- 2 4f3- + + 1.3 2 -0.1913 -6.9240 0.511254 -0.020288 -0.027368 0.017514 0.022309 0.031938 0.004947 0.007527 0.000000 0.001265 + 0.000000 0.653329 -0.008397 0.021486 0.059090 -0.013790 -0.027323 -0.006690 0.005905 0.000000 + 0.001221 0.000000 + + 2.3 0 0.2334 -1.6626 -0.051647 0.040093 -0.134568 2.092492 -0.001974 -0.078596 0.244940 -0.011273 -0.000000 -0.004028 + -0.000000 -0.132784 0.023577 0.002710 -1.330578 0.004781 -0.038493 0.058574 0.000959 0.000000 + 0.010205 -0.000000 + + 3.3 0 0.3125 -1.8348 -0.147707 -0.173458 -2.026359 -1.534686 0.003862 -0.288599 -0.972934 -0.005824 -0.000000 -0.137592 + 0.000000 -0.091800 0.057132 1.191494 3.084076 0.008936 -0.077205 -0.832816 -0.008108 -0.000000 + 0.111650 -0.000000 + + 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- + + + 1.4 0 0.5133 -2.2028 0.037888 -0.119649 1.205715 -0.008362 0.074642 0.004461 0.022920 -0.223433 -0.010287 0.036034 + + 2.4 0 0.7737 -2.1550 0.017104 -0.135952 -0.982433 0.030630 -0.273970 0.034378 -0.085157 1.690711 0.021393 -0.169147 + + HOMO 1.2 -0.191297 = -5.2054eV + LUMO 6.1 0.209339 = 5.6964eV + LUMO-HOMO 0.400636 = 10.9019eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 0.49 700 1000 520 2200 2100 + GEOM BASIS MCVARS UHF RHF + + PROGRAMS * TOTAL RHF UHF INT + CPU TIMES * 0.89 0.02 0.21 0.57 + REAL TIME * 1.91 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + + +1PROGRAM * CISD (Restricted open-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + Number of core orbitals: 2 ( 2 0 0 0 ) + Number of closed-shell orbitals: 5 ( 3 1 1 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Number of N-1 electron functions: 10 + Number of N-2 electron functions: 45 + Number of singly external CSFs: 282 + Number of doubly external CSFs: 68754 + Total number of CSFs: 69036 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.10 MW + + Starting RMP2 calculation + + Wavefunction is spin-projected + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12850283 -0.34973254 -92.69091650 -0.34973254 -0.00185277 0.35D-16 0.93D-03 1 1 0.06 + 2 1.13076172 -0.35175460 -92.69293856 -0.00202206 -0.00000307 0.98D-18 0.19D-05 2 2 0.06 + 3 1.13083658 -0.35179358 -92.69297754 -0.00003898 -0.00000001 0.25D-19 0.46D-08 3 3 0.06 + 4 1.13083769 -0.35179377 -92.69297773 -0.00000019 -0.00000000 0.60D-21 0.18D-10 4 4 0.07 + 5 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.11D-22 0.38D-13 5 5 0.07 + 6 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.27D-24 0.97D-16 6 6 0.07 + 7 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.10D-25 0.72D-18 6 1 0.07 + 8 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.24D-27 0.16D-20 6 2 0.08 + 9 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.67D-29 0.53D-23 6 3 0.08 + 10 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.19D-30 0.28D-25 6 4 0.08 + 11 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.53D-32 0.18D-27 6 5 0.08 + + Norm of t1 vector: 0.00000003 S-energy: -0.00000000 T1 diagnostic: 0.00000001 + Norm of t2 vector: 0.36171493 P-energy: -0.35179377 + Alpha-Beta: -0.26220043 + Alpha-Alpha: -0.04479667 + Beta-Beta: -0.04479667 + + Spin contamination 0.00000000 + Reference energy -92.341183956812 + RHF-RMP2 correlation energy -0.351793773204 + !RHF-RMP2 energy -92.692977730016 + (NB above energy spin projected) + + Starting RCISD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.10013676 -0.31251516 -92.65369912 -0.31251516 -0.01338782 0.23D-02 0.35D-02 1 1 0.13 + 2 1.10784517 -0.32313491 -92.66431886 -0.01061975 -0.00082450 0.22D-04 0.32D-03 2 2 0.18 + 3 1.11003343 -0.32418425 -92.66536820 -0.00104934 -0.00006198 0.20D-04 0.20D-04 3 3 0.23 + 4 1.11074609 -0.32434063 -92.66552458 -0.00015638 -0.00000870 0.18D-05 0.33D-05 4 4 0.27 + 5 1.11098364 -0.32435804 -92.66554200 -0.00001742 -0.00000067 0.10D-06 0.26D-06 5 5 0.32 + 6 1.11101528 -0.32436069 -92.66554464 -0.00000264 -0.00000006 0.17D-07 0.20D-07 6 6 0.36 + 7 1.11101550 -0.32436087 -92.66554483 -0.00000019 -0.00000001 0.17D-08 0.21D-08 6 1 0.41 + 8 1.11101636 -0.32436088 -92.66554484 -0.00000001 -0.00000000 0.11D-09 0.18D-09 6 2 0.45 + 9 1.11101600 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.90D-11 0.16D-10 6 3 0.49 + 10 1.11101612 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.96D-12 0.14D-11 6 4 0.53 + 11 1.11101615 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.12D-12 0.15D-12 6 5 0.58 + 12 1.11101617 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.12D-13 0.23D-13 6 6 0.63 + 13 1.11101619 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.11D-14 0.36D-14 6 1 0.68 + 14 1.11101620 -0.32436088 -92.66554484 -0.00000000 -0.00000000 0.42D-15 0.46D-15 6 2 0.73 + 15 1.11101620 -0.32436088 -92.66554484 0.00000000 -0.00000000 0.29D-16 0.72D-16 6 3 0.77 + + Norm of t1 vector: 0.04788845 S-energy: 0.00000000 T1 diagnostic: 0.01070818 + Norm of t2 vector: 0.32973155 P-energy: -0.32436088 + Alpha-Beta: -0.25402371 + Alpha-Alpha: -0.03516859 + Beta-Beta: -0.03516859 + + Doubles amplitudes (print threshold = 0.500E-01): + + I J SYM. A SYM. B A B T(IJ, AB) [Alpha-Beta] + + 4 4 2 2 3 3 -0.05371802 + 5 5 3 3 3 3 -0.05371802 + + Spin contamination 0.00000000 + + + ?Inconsistent energies: + + ecorr -0.3243608830 -0.3243608832 0.13D-09 + estrong -0.3243608836 -0.3243608836 -0.56D-16 + eclose 0.0000000000 0.0000000000 0.00D+00 + eweak 0.0000000000 0.0000000000 0.00D+00 + edist 0.0000000000 0.0000000000 0.00D+00 + + RESULTS + ======= + + Reference energy -92.341183956812 + RCISD singles energy 0.000000000406 + RCISD pair energy -0.324360883572 + RCISD correlation energy -0.324360883165 + + !RHF-RCISD energy -92.665544839978 + + Program statistics: + + Available memory in ccsd: 5879999650 + Min. memory needed in ccsd: 251931 + Max. memory used in ccsd: 328537 + Max. memory used in cckext: 317785 (15 integral passes) + Max. memory used in cckint: 104929 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 0.49 700 1000 520 2200 2100 + GEOM BASIS MCVARS UHF RHF + + PROGRAMS * TOTAL RCISD RHF UHF INT + CPU TIMES * 1.68 0.79 0.02 0.21 0.57 + REAL TIME * 3.01 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 0 0 0 ) + Number of closed-shell orbitals: 5 ( 3 1 1 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Memory could be reduced to 2.47 Mwords without degradation in triples + + Number of N-1 electron functions: 10 + Number of N-2 electron functions: 45 + Number of singly external CSFs: 282 + Number of doubly external CSFs: 68754 + Total number of CSFs: 69036 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.04 sec, npass= 1 Memory used: 0.27 MW + + Starting RMP2 calculation + + Wavefunction is spin-projected + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12850283 -0.34973254 -92.69091650 -0.34973254 -0.00185277 0.35D-16 0.93D-03 1 1 0.05 + 2 1.13076172 -0.35175460 -92.69293856 -0.00202206 -0.00000307 0.98D-18 0.19D-05 2 2 0.06 + 3 1.13083658 -0.35179358 -92.69297754 -0.00003898 -0.00000001 0.25D-19 0.46D-08 3 3 0.06 + 4 1.13083769 -0.35179377 -92.69297773 -0.00000019 -0.00000000 0.60D-21 0.18D-10 4 4 0.06 + 5 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.11D-22 0.38D-13 5 5 0.07 + 6 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.27D-24 0.97D-16 6 6 0.07 + 7 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.10D-25 0.72D-18 6 1 0.07 + 8 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.24D-27 0.16D-20 6 2 0.07 + 9 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.67D-29 0.53D-23 6 3 0.08 + 10 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.19D-30 0.28D-25 6 4 0.08 + 11 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.53D-32 0.18D-27 6 5 0.08 + + Norm of t1 vector: 0.00000003 S-energy: -0.00000000 T1 diagnostic: 0.00000001 + Norm of t2 vector: 0.36171493 P-energy: -0.35179377 + Alpha-Beta: -0.26220043 + Alpha-Alpha: -0.04479667 + Beta-Beta: -0.04479667 + + Spin contamination 0.00000000 + Reference energy -92.341183956812 + RHF-RMP2 correlation energy -0.351793773204 + !RHF-RMP2 energy -92.692977730016 + (NB above energy spin projected) + + Starting RCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12105488 -0.33823932 -92.67942327 -0.33823932 -0.01141086 0.23D-02 0.26D-02 1 1 0.15 + 2 1.13261664 -0.34847893 -92.68966288 -0.01023961 -0.00115070 0.12D-03 0.46D-03 2 2 0.21 + 3 1.13831811 -0.35070447 -92.69188842 -0.00222554 -0.00013057 0.50D-04 0.43D-04 3 3 0.28 + 4 1.14118766 -0.35149729 -92.69268124 -0.00079282 -0.00001541 0.85D-05 0.48D-05 4 4 0.33 + 5 1.14204483 -0.35161005 -92.69279401 -0.00011276 -0.00000226 0.17D-05 0.55D-06 5 5 0.39 + 6 1.14233565 -0.35164631 -92.69283026 -0.00003626 -0.00000035 0.27D-06 0.90D-07 6 6 0.45 + 7 1.14241870 -0.35164943 -92.69283339 -0.00000312 -0.00000005 0.35D-07 0.12D-07 6 2 0.51 + 8 1.14245499 -0.35165293 -92.69283688 -0.00000350 -0.00000001 0.28D-08 0.17D-08 6 1 0.57 + 9 1.14246372 -0.35165449 -92.69283845 -0.00000157 -0.00000000 0.28D-09 0.21D-09 6 3 0.64 + 10 1.14246542 -0.35165393 -92.69283788 0.00000057 -0.00000000 0.25D-10 0.24D-10 6 4 0.69 + 11 1.14246542 -0.35165385 -92.69283781 0.00000007 -0.00000000 0.62D-11 0.24D-11 6 5 0.75 + 12 1.14246521 -0.35165376 -92.69283771 0.00000010 -0.00000000 0.12D-11 0.52D-12 6 6 0.81 + 13 1.14246500 -0.35165373 -92.69283769 0.00000002 -0.00000000 0.21D-12 0.67D-13 6 1 0.87 + 14 1.14246494 -0.35165372 -92.69283768 0.00000001 -0.00000000 0.22D-13 0.74D-14 6 2 0.93 + 15 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.61D-14 0.18D-14 6 3 0.99 + 16 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.56D-15 0.26D-15 6 4 1.04 + 17 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.65D-16 0.31D-16 6 5 1.10 + 18 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.60D-17 0.45D-17 6 6 1.16 + 19 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.12D-17 0.63D-18 6 1 1.22 + 20 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.25D-18 0.10D-18 6 2 1.27 + 21 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.51D-19 0.20D-19 6 3 1.33 + 22 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.64D-20 0.25D-20 6 4 1.39 + 23 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.20D-20 0.65D-21 6 5 1.45 + 24 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.44D-22 0.30D-22 6 1 1.51 + 25 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.55D-23 0.60D-23 6 6 1.57 + 26 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.12D-23 0.11D-23 6 2 1.62 + 27 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.40D-24 0.29D-24 6 3 1.68 + 28 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.14D-24 0.11D-24 6 4 1.75 + 29 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.95D-25 0.64D-25 6 5 1.80 + + Norm of t1 vector: 0.07967229 S-energy: 0.00000000 T1 diagnostic: 0.01781527 + D1 diagnostic: 0.03222656 + Norm of t2 vector: 0.36894071 P-energy: -0.35165372 + Alpha-Beta: -0.27652804 + Alpha-Alpha: -0.03756284 + Beta-Beta: -0.03756284 + + Doubles amplitudes (print threshold = 0.500E-01): + + I J SYM. A SYM. B A B T(IJ, AB) [Alpha-Beta] + + 4 4 2 2 3 3 -0.06492224 + 5 5 3 3 3 3 -0.06492224 + + Spin contamination 0.00000000 + + Memory could be reduced to 2.52 Mwords without degradation in triples + + + RESULTS + ======= + + Reference energy -92.341183956812 + RCCSD singles energy 0.000000000999 + RCCSD pair energy -0.351653717138 + RCCSD correlation energy -0.351653716139 + Triples (T) contribution -0.020260323678 + Total correlation energy -0.371914039817 + + RHF-RCCSD energy -92.692837672951 + RHF-RCCSD[T] energy -92.714001384950 + RHF-RCCSD-T energy -92.712744349254 + !RHF-RCCSD(T) energy -92.713097996629 + + Program statistics: + + Available memory in ccsd: 5879999650 + Min. memory needed in ccsd: 251931 + Max. memory used in ccsd: 328537 + Max. memory used in cckext: 317785 (29 integral passes) + Max. memory used in cckint: 266877 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 0.49 700 1000 520 2200 2100 + GEOM BASIS MCVARS UHF RHF + + PROGRAMS * TOTAL RCCSD(T) RCISD RHF UHF INT + CPU TIMES * 4.05 2.34 0.79 0.02 0.21 0.57 + REAL TIME * 6.03 SEC + DISK USED * 56.17 MB + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 0 0 0 ) + Number of closed-shell orbitals: 5 ( 3 1 1 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Memory could be reduced to 2.47 Mwords without degradation in triples + + Number of N-1 electron functions: 10 + Number of N-2 electron functions: 45 + Number of singly external CSFs: 282 + Number of doubly external CSFs: 68754 + Total number of CSFs: 69036 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.04 sec, npass= 1 Memory used: 0.27 MW + + Starting RMP2 calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12850283 -0.34973254 -92.69091650 -0.34973254 -0.00185277 0.35D-16 0.93D-03 1 1 0.07 + 2 1.13076172 -0.35175460 -92.69293856 -0.00202206 -0.00000307 0.98D-18 0.19D-05 2 2 0.07 + 3 1.13083658 -0.35179358 -92.69297754 -0.00003898 -0.00000001 0.25D-19 0.46D-08 3 3 0.08 + 4 1.13083769 -0.35179377 -92.69297773 -0.00000019 -0.00000000 0.60D-21 0.18D-10 4 4 0.09 + 5 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.11D-22 0.38D-13 5 5 0.09 + 6 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.27D-24 0.97D-16 6 6 0.09 + 7 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.10D-25 0.72D-18 6 1 0.09 + 8 1.13083769 -0.35179377 -92.69297773 -0.00000000 -0.00000000 0.24D-27 0.16D-20 6 2 0.09 + 9 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.67D-29 0.53D-23 6 3 0.09 + 10 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.19D-30 0.28D-25 6 4 0.09 + 11 1.13083769 -0.35179377 -92.69297773 0.00000000 -0.00000000 0.53D-32 0.18D-27 6 5 0.10 + + Norm of t1 vector: 0.00000003 S-energy: -0.00000000 T1 diagnostic: 0.00000001 + Norm of t2 vector: 0.36171493 P-energy: -0.35179377 + Alpha-Beta: -0.26220043 + Alpha-Alpha: -0.04479667 + Beta-Beta: -0.04479667 + + Spin contamination 0.00000000 + Reference energy -92.341183956812 + RHF-RMP2 correlation energy -0.351793773204 + !RHF-RMP2 energy -92.692977730016 + + Starting UCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12105488 -0.33823932 -92.67942327 -0.33823932 -0.01141086 0.23D-02 0.26D-02 1 1 0.17 + 2 1.13261967 -0.34848342 -92.68966738 -0.01024410 -0.00115005 0.12D-03 0.46D-03 2 2 0.25 + 3 1.13830881 -0.35069295 -92.69187690 -0.00220953 -0.00013108 0.50D-04 0.43D-04 3 3 0.30 + 4 1.14117824 -0.35150071 -92.69268466 -0.00080776 -0.00001596 0.88D-05 0.50D-05 4 4 0.38 + 5 1.14202182 -0.35160636 -92.69279031 -0.00010565 -0.00000246 0.17D-05 0.65D-06 5 5 0.44 + 6 1.14233119 -0.35164613 -92.69283009 -0.00003977 -0.00000037 0.29D-06 0.96D-07 6 6 0.51 + 7 1.14241418 -0.35164910 -92.69283305 -0.00000297 -0.00000005 0.44D-07 0.14D-07 6 2 0.57 + 8 1.14245477 -0.35165316 -92.69283712 -0.00000406 -0.00000001 0.30D-08 0.19D-08 6 1 0.62 + 9 1.14246331 -0.35165450 -92.69283845 -0.00000134 -0.00000000 0.33D-09 0.24D-09 6 3 0.69 + 10 1.14246552 -0.35165396 -92.69283792 0.00000054 -0.00000000 0.23D-10 0.25D-10 6 4 0.75 + 11 1.14246544 -0.35165388 -92.69283783 0.00000008 -0.00000000 0.62D-11 0.26D-11 6 5 0.81 + 12 1.14246522 -0.35165375 -92.69283771 0.00000012 -0.00000000 0.12D-11 0.54D-12 6 6 0.87 + 13 1.14246499 -0.35165373 -92.69283769 0.00000002 -0.00000000 0.19D-12 0.59D-13 6 1 0.93 + 14 1.14246493 -0.35165372 -92.69283768 0.00000001 -0.00000000 0.24D-13 0.80D-14 6 2 0.98 + 15 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.47D-14 0.11D-14 6 1 1.04 + 16 1.14246492 -0.35165371 -92.69283767 0.00000000 -0.00000000 0.51D-15 0.15D-15 6 3 1.11 + 17 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.48D-16 0.18D-16 6 4 1.18 + 18 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.31D-17 0.18D-17 6 5 1.25 + 19 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.30D-18 0.20D-18 6 6 1.31 + 20 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.37D-19 0.26D-19 6 2 1.37 + 21 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.43D-20 0.31D-20 6 4 1.43 + 22 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.32D-21 0.17D-21 6 1 1.49 + 23 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.47D-22 0.28D-22 6 3 1.55 + 24 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.45D-23 0.37D-23 6 2 1.61 + 25 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.14D-23 0.85D-24 6 5 1.67 + 26 1.14246492 -0.35165372 -92.69283767 -0.00000000 -0.00000000 0.45D-24 0.27D-24 6 6 1.73 + 27 1.14246492 -0.35165372 -92.69283767 0.00000000 -0.00000000 0.15D-24 0.73D-25 6 4 1.79 + + Norm of t1 vector: 0.07967229 S-energy: 0.00000000 T1 diagnostic: 0.01781527 + D1 diagnostic: 0.03222656 + Norm of t2 vector: 0.36894071 P-energy: -0.35165372 + Alpha-Beta: -0.27652804 + Alpha-Alpha: -0.03756284 + Beta-Beta: -0.03756284 + + Doubles amplitudes (print threshold = 0.500E-01): + + I J SYM. A SYM. B A B T(IJ, AB) [Alpha-Beta] + + 4 4 2 2 3 3 -0.06492224 + 5 5 3 3 3 3 -0.06492224 + + Spin contamination 0.00000000 + + Memory could be reduced to 2.52 Mwords without degradation in triples + + + RESULTS + ======= + + Reference energy -92.341183956812 + UCCSD singles energy 0.000000000999 + UCCSD pair energy -0.351653717138 + UCCSD correlation energy -0.351653716139 + Triples (T) contribution -0.020260323678 + Total correlation energy -0.371914039817 + + RHF-UCCSD energy -92.692837672951 + RHF-UCCSD[T] energy -92.714001384950 + RHF-UCCSD-T energy -92.712744349254 + !RHF-UCCSD(T) energy -92.713097996629 + MRCC: -92.713097996516 + + Program statistics: + + Available memory in ccsd: 5879999650 + Min. memory needed in ccsd: 251931 + Max. memory used in ccsd: 328537 + Max. memory used in cckext: 317785 (27 integral passes) + Max. memory used in cckint: 266877 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 0.49 700 1000 520 2200 2100 + GEOM BASIS MCVARS UHF RHF + + PROGRAMS * TOTAL UCCSD(T) RCCSD(T) RCISD RHF UHF INT + CPU TIMES * 6.40 2.35 2.34 0.79 0.02 0.21 0.57 + REAL TIME * 9.00 SEC + DISK USED * 56.17 MB + ********************************************************************************************************************************** + +1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) + + + Number of closed-shell orbitals: 2 ( 2 0 0 0 ) + Number of active orbitals: 8 ( 4 2 2 0 ) + Number of external orbitals: 82 ( 32 20 20 10 ) + + State symmetry 1 + + Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1 + Number of states: 1 + Number of CSFs: 328 (792 determinants, 3136 intermediate states) + + Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1) + + EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 + EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 + EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 + + Wavefunction dump at record 2140.2 + + Convergence thresholds 0.10E-01 (gradient) 0.10E-15 (energy) 0.10E-02 (step length) + + Number of orbital rotations: 280 ( 8 Core/Active 64 Core/Virtual 0 Active/Active 208 Active/Virtual) + Total number of variables: 1072 + + + ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME + + 1 80 22 0 -92.34148419 -92.46246812 -0.12098393 0.00242680 0.00044646 0.02554603 0.15D+01 0.10 + 2 36 27 0 -92.45448727 -92.46075491 -0.00626763 0.07340422 0.00000094 0.00000586 0.31D+00 0.19 + 3 55 24 0 -92.46077547 -92.46077630 -0.00000083 0.00077432 0.00000000 0.00000004 0.35D-02 0.31 + 4 124 12 0 -92.46077630 -92.46077630 -0.00000000 0.00000026 0.00000000 0.00000000 0.13D-05 0.37 + 5 66 5 0 -92.46077630 -92.46077630 -0.00000000 0.00000002 0.00000000 0.00000000 0.12D-06 0.43 + + ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.15D-07 + + + First order charge density matrix for state 1.1 saved on record 2140.2 (density set 1) + + Results for state 1.1 + ===================== + + !MCSCF STATE 1.1 Energy -92.460776303415 + Nuclear energy 18.78606253 + Kinetic energy 92.45420187 + One electron energy -166.21800203 + Two electron energy 54.97116319 + Virial ratio 2.00007111 + + !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.33376546 + Dipole moment /Debye 0.00000000 0.00000000 0.84829162 + + + NATURAL ORBITALS + ================ + + Orb Occ Energy Coefficients + + 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 + 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 2 1s + 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ + 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ + + 1.1 2.00000 -15.227795 -0.003501 -0.008502 0.000649 -0.008685 -0.004109 0.008101 -0.001253 -0.003747 0.000602 -0.000211 + 0.000000 -0.000326 0.000000 -0.000821 0.000000 -0.000380 0.000000 0.000136 0.000000 0.997851 + -0.037425 0.002050 0.007571 -0.001441 -0.022490 0.002353 -0.003085 -0.001730 0.000615 0.000000 + 0.000243 0.000000 0.000396 0.000000 -0.000174 0.000000 0.000174 0.000000 + + 2.1 2.00000 -10.916851 0.998829 -0.024879 0.002582 -0.000326 -0.004825 0.020997 -0.001563 0.000986 0.001489 0.001144 + 0.000000 0.000646 0.000000 0.000528 0.000000 0.000400 0.000000 -0.000050 0.000000 0.002391 + -0.008943 0.000433 -0.004140 -0.003217 -0.009364 0.001580 0.000703 -0.000709 0.000082 0.000000 + -0.000838 0.000000 0.000253 0.000000 -0.000018 0.000000 0.000395 0.000000 + + 3.1 1.99668 -0.605217 0.020352 0.433538 -0.007971 0.078802 0.114437 -0.192864 0.001264 -0.016059 -0.017265 0.002528 + 0.000000 -0.000457 0.000000 -0.000766 0.000000 0.000714 0.000000 -0.000930 0.000000 0.035773 + 0.677837 -0.007220 -0.023317 0.012993 0.285290 -0.008211 0.066862 0.040497 0.000690 0.000000 + -0.001306 0.000000 -0.012304 0.000000 -0.001080 0.000000 0.001881 0.000000 + + 4.1 1.99065 -0.302498 -0.021971 -0.660393 0.009876 -0.147296 -0.140196 0.359578 -0.030259 -0.024864 0.011355 0.004408 + 0.000000 0.001827 0.000000 -0.005016 0.000000 -0.001145 0.000000 -0.001313 0.000000 0.014434 + 0.528826 -0.001959 0.110238 0.092811 0.223359 -0.013241 -0.025598 -0.005909 -0.001518 0.000000 + 0.001497 0.000000 0.002536 0.000000 -0.000693 0.000000 -0.001711 0.000000 + + 5.1 1.98256 -0.547438 -0.019701 0.379327 0.000758 -0.127627 -0.044373 0.665148 -0.064494 -0.125369 0.016804 0.030447 + 0.000000 0.011227 0.000000 -0.014363 0.000000 0.010489 0.000000 -0.012181 0.000000 -0.015873 + 0.311611 0.000198 -0.246939 -0.126253 -0.737677 0.055167 0.159395 -0.001353 0.018202 0.000000 + 0.012768 0.000000 -0.027474 0.000000 -0.004540 0.000000 0.001394 0.000000 + + 6.1 0.01897 1.444533 -0.068313 -0.912193 -0.081262 -0.033507 -0.036040 -1.246477 0.034937 0.083524 -0.035686 0.014801 + 0.000000 -0.036945 0.000000 -0.054141 0.000000 0.026301 0.000000 -0.012693 0.000000 0.084898 + 0.920916 0.111980 0.116345 0.151007 -1.320040 0.129581 0.384383 0.013702 -0.013139 0.000000 + -0.050637 0.000000 -0.039013 0.000000 0.015376 0.000000 0.020032 0.000000 + + 7.1 0.00000 0.208446 -0.033945 -0.117819 -0.003540 -3.660786 -7.632762 -0.012308 -0.284029 -2.050700 -2.608298 -0.006714 + -0.000000 -0.142822 -0.000000 -0.519925 -0.000000 -0.005813 0.000000 -0.030429 -0.000000 -0.005415 + 0.060255 -0.008064 2.320204 9.217366 0.086548 -0.077117 -1.314012 -1.752569 -0.002904 -0.000000 + 0.082491 0.000000 0.217406 0.000000 -0.005957 0.000000 -0.017540 -0.000000 + + 8.1 0.00000 0.253735 -0.028975 -0.002515 0.016778 -1.318130 -2.868562 -0.212750 -0.011404 -0.926380 1.239147 0.012895 + 0.000000 -0.096678 -0.000000 0.173618 -0.000000 -0.003385 0.000000 -0.002696 -0.000000 -0.000499 + 0.042078 0.008322 0.751863 2.498232 0.029521 -0.020113 -0.431128 -1.994483 0.000101 -0.000000 + -0.028251 0.000000 0.186438 0.000000 0.002176 -0.000000 0.004693 0.000000 + + 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ + 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ + 2 4f1+ 2 4f3+ + + 1.2 1.94699 -0.174079 0.540301 -0.021432 -0.034518 0.016087 0.021171 0.027483 0.002050 0.006676 0.000000 -0.000040 + 0.000000 0.671729 -0.013582 0.000049 0.047381 -0.013314 -0.023828 -0.004997 0.005329 0.000000 + 0.000708 0.000000 + + 2.2 0.05858 0.617434 0.882696 0.043713 -0.044682 0.012754 0.005522 0.055446 0.027460 0.001805 0.000000 0.015738 + 0.000000 -1.014731 0.026559 0.182252 0.009086 -0.003953 0.006169 0.015227 0.005173 0.000000 + -0.005612 0.000000 + + 3.2 0.00000 0.241709 0.161406 -0.037338 0.228381 -2.133992 -0.001107 0.084557 -0.264069 0.011484 -0.000000 0.003687 + -0.000000 0.024633 -0.027854 -0.046580 1.325074 -0.006533 0.039120 -0.054759 -0.000514 0.000000 + -0.012753 -0.000000 + + 4.2 0.00000 0.311236 -0.090157 -0.177033 -2.010812 -1.654609 0.003063 -0.287384 -1.006484 -0.005338 0.000000 -0.139561 + -0.000000 -0.122400 0.055187 1.187584 3.180820 0.007803 -0.077617 -0.845650 -0.007876 -0.000000 + 0.111774 0.000000 + + 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- + 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- + 2 4f1- 2 4f3- + + 1.3 1.94699 -0.174079 0.540301 -0.021432 -0.034518 0.016087 0.021171 0.027483 0.002050 0.006676 0.000000 -0.000040 + 0.000000 0.671729 -0.013582 0.000049 0.047381 -0.013314 -0.023828 -0.004997 0.005329 0.000000 + 0.000708 0.000000 + + 2.3 0.05858 0.617434 0.882696 0.043713 -0.044682 0.012754 0.005522 0.055446 0.027460 0.001805 0.000000 0.015738 + 0.000000 -1.014731 0.026559 0.182252 0.009086 -0.003953 0.006169 0.015227 0.005173 0.000000 + -0.005612 0.000000 + + 3.3 0.00000 0.241709 0.161406 -0.037338 0.228381 -2.133992 -0.001107 0.084557 -0.264069 0.011484 0.000000 0.003687 + 0.000000 0.024633 -0.027854 -0.046580 1.325074 -0.006533 0.039120 -0.054759 -0.000514 -0.000000 + -0.012753 0.000000 + + 4.3 0.00000 0.311236 -0.090157 -0.177033 -2.010812 -1.654609 0.003063 -0.287384 -1.006484 -0.005338 -0.000000 -0.139561 + 0.000000 -0.122400 0.055187 1.187584 3.180820 0.007803 -0.077617 -0.845650 -0.007876 0.000000 + 0.111774 -0.000000 + + 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- + + + 1.4 0.00000 0.516158 0.038024 -0.123680 1.203370 -0.008685 0.075602 0.004581 0.021333 -0.216042 -0.010166 0.035316 + + 2.4 0.00000 0.771881 0.016938 -0.140041 -0.987436 0.030769 -0.277312 0.034013 -0.086070 1.694994 0.021370 -0.169128 + + Total charge: -1.000000000000 + + + EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 + + Natural orbital dump at molpro section 2140.2 (Orbital set 2) + + + CI vector + ========= + + 2220 20 20 0.9666150 + 2220 20 02 -0.1128030 + 2220 02 20 -0.1128030 + 2220 ab ba 0.0751562 + 2220 ba ab 0.0751562 + + TOTAL ENERGIES -92.46077630 + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 25.01 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 6 0.63 700 1000 520 2200 2100 2140 + GEOM BASIS MCVARS UHF RHF MCSCF + + PROGRAMS * TOTAL CASSCF UCCSD(T) RCCSD(T) RCISD RHF UHF INT + CPU TIMES * 6.89 0.48 2.35 2.34 0.79 0.02 0.21 0.57 + REAL TIME * 10.52 SEC + DISK USED * 56.17 MB + ********************************************************************************************************************************** + + + PROGRAM * FCIQMC (Monte-Carlo Full Configuration Interaction) Authors: A. Alavi, G. Booth, 2011 + + *** Initialisation *** + + Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1) + + Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) + Active orbitals: 92 ( 38 22 22 10 0 0 0 0) + Active electrons: 14 + Spin quantum number: 0.0 + + Transformed integrals will be written to file FCIDUMP_00019508 (relative to TMPDIR) + File format: FCIDUMP. + + Load integrals 6.9 sec + Transform integrals 7.6 sec + Storage for integrals: 4688992 + Remaining memory: ********* + + Core energy: 18.78606253 + FCIDUMPED... + + Entering NECI for FCIQMC calculation... + Calling with input filename: + FCIQMC_input_00019508 + Using external MPI configuration + Number of processors: 1 + NECI Processor 1 / 1 + Working directory: + /home/dattani/Li2_old/CN-/fc + Running on: alnode147 + Started running on 07/02/2018 at 09:32:58 + ================================================================ + +Molpro unique filename suffix: 00019508 + Reading from file: FCIQMC_input_00019508 + Using the default set of defaults. + +**************************************************************** + + Allocating each processor as a separate node. + Processor Node + 0 0 + I am the node root for node 0 +======== SYSTEM ========== + NUMBER OF ELECTRONS : 14 + No restriction on the spin state of the system, TSPN : F + GLOBAL MS : 0 + *** GENERIC SYSTEM *** + NUMBER OF SPIN ORBITALS IN BASIS : 184 +*** CREATING BASIS FNs FROM FCIDUMP *** + Maximum number of symmetries: 4 + Generating abelian symmetry table with 2 generators + Number of symmetry classes: 4 +*** READING PRIMITIVE INTEGRALS FROM FCIDUMP *** +Memory required for integral storage: 69.83017731 Mb/Shared Memory +Allocated 73222248 bytes of shared memory named: umat + ECORE= 18.7860625307510 + Setting normal GetUMatEl routine + N_alpha: 7 ; N_beta: 7 ; LMS: 0 ; NEl: 14 + Fermi det (D0):( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14) + Symmetry: ( 0, 0, 0) 0 +NECI called from MOLPRO, so assuming orbitals ordered by occupation number. +Calculating orbital energies... +Reordering basis by orbital energies... + +Ordering Basis (Closed): 0 0 0 0 0 0 0 0 +Ordering Basis (Open ): 0 0 0 0 0 0 0 0 + 1 1 0 0 0 -1 ( 0, 0, 0) 0 0 -14.728973625 -14.728973625 # + 2 2 0 0 0 1 ( 0, 0, 0) 0 0 -14.728973625 -14.728973625 # + 3 3 0 0 0 -1 ( 0, 0, 0) 0 0 -10.392136592 -10.392136592 # + 4 4 0 0 0 1 ( 0, 0, 0) 0 0 -10.392136592 -10.392136592 # + 5 5 0 0 0 -1 ( 0, 0, 0) 0 0 -0.463104925 -0.463104925 # + 6 6 0 0 0 1 ( 0, 0, 0) 0 0 -0.463104925 -0.463104925 # + 7 9 0 0 0 -1 ( 0, 0, 0) 0 0 -0.303500324 -0.303500324 # + 8 10 0 0 0 1 ( 0, 0, 0) 0 0 -0.303500324 -0.303500324 # + 9 7 0 0 0 -1 ( 0, 0, 0) 0 0 -0.173142963 -0.173142963 # + 10 8 0 0 0 1 ( 0, 0, 0) 0 0 -0.173142963 -0.173142963 # + 11 13 0 0 0 -1 ( 0, 0, 1) 1 0 -0.008656491 -0.008656491 # + 12 14 0 0 0 1 ( 0, 0, 1) 1 0 -0.008656491 -0.008656491 # + 13 21 0 0 0 -1 ( 0, 0, 0) 0 0 0.205902450 0.205902450 + 14 22 0 0 0 1 ( 0, 0, 0) 0 0 0.205902450 0.205902450 + 15 125 0 0 0 -1 ( 0, 0, 2) 2 0 0.248180165 0.248180165 + 16 126 0 0 0 1 ( 0, 0, 2) 2 0 0.248180165 0.248180165 + 17 85 0 0 0 -1 ( 0, 0, 1) 1 0 0.251618908 0.251618908 + 18 86 0 0 0 1 ( 0, 0, 1) 1 0 0.251618908 0.251618908 + 19 23 0 0 0 -1 ( 0, 0, 0) 0 0 0.269488642 0.269488642 + 20 24 0 0 0 1 ( 0, 0, 0) 0 0 0.269488642 0.269488642 + 21 127 0 0 0 -1 ( 0, 0, 2) 2 0 0.308126647 0.308126647 + 22 128 0 0 0 1 ( 0, 0, 2) 2 0 0.308126647 0.308126647 + 23 87 0 0 0 -1 ( 0, 0, 1) 1 0 0.312077174 0.312077174 + 24 88 0 0 0 1 ( 0, 0, 1) 1 0 0.312077174 0.312077174 + 25 25 0 0 0 -1 ( 0, 0, 0) 0 0 0.323136518 0.323136518 + 26 26 0 0 0 1 ( 0, 0, 0) 0 0 0.323136518 0.323136518 + 27 17 0 0 0 -1 ( 0, 0, 2) 2 0 0.402019748 0.402019748 + 28 18 0 0 0 1 ( 0, 0, 2) 2 0 0.402019748 0.402019748 + 29 27 0 0 0 -1 ( 0, 0, 0) 0 0 0.448957576 0.448957576 + 30 28 0 0 0 1 ( 0, 0, 0) 0 0 0.448957576 0.448957576 + 31 29 0 0 0 -1 ( 0, 0, 0) 0 0 0.529043130 0.529043130 + 32 30 0 0 0 1 ( 0, 0, 0) 0 0 0.529043130 0.529043130 + 33 165 0 0 0 -1 ( 0, 0, 3) 3 0 0.529043130 0.529043130 + 34 166 0 0 0 1 ( 0, 0, 3) 3 0 0.529043130 0.529043130 + 35 129 0 0 0 -1 ( 0, 0, 2) 2 0 0.601147730 0.601147730 + 36 130 0 0 0 1 ( 0, 0, 2) 2 0 0.601147730 0.601147730 + 37 89 0 0 0 -1 ( 0, 0, 1) 1 0 0.610754466 0.610754466 + 38 90 0 0 0 1 ( 0, 0, 1) 1 0 0.610754466 0.610754466 + 39 31 0 0 0 -1 ( 0, 0, 0) 0 0 0.612574630 0.612574630 + 40 32 0 0 0 1 ( 0, 0, 0) 0 0 0.612574630 0.612574630 + 41 131 0 0 0 -1 ( 0, 0, 2) 2 0 0.756377693 0.756377693 + 42 132 0 0 0 1 ( 0, 0, 2) 2 0 0.756377693 0.756377693 + 43 91 0 0 0 -1 ( 0, 0, 1) 1 0 0.758115624 0.758115624 + 44 92 0 0 0 1 ( 0, 0, 1) 1 0 0.758115624 0.758115624 + 45 33 0 0 0 -1 ( 0, 0, 0) 0 0 0.759864126 0.759864126 + 46 34 0 0 0 1 ( 0, 0, 0) 0 0 0.759864126 0.759864126 + 47 35 0 0 0 -1 ( 0, 0, 0) 0 0 0.768660921 0.768660921 + 48 36 0 0 0 1 ( 0, 0, 0) 0 0 0.768660921 0.768660921 + 49 167 0 0 0 -1 ( 0, 0, 3) 3 0 0.768660921 0.768660921 + 50 168 0 0 0 1 ( 0, 0, 3) 3 0 0.768660921 0.768660921 + 51 15 0 0 0 -1 ( 0, 0, 1) 1 0 0.822790681 0.822790681 + 52 16 0 0 0 1 ( 0, 0, 1) 1 0 0.822790681 0.822790681 + 53 37 0 0 0 -1 ( 0, 0, 0) 0 0 0.850775885 0.850775885 + 54 38 0 0 0 1 ( 0, 0, 0) 0 0 0.850775885 0.850775885 + 55 133 0 0 0 -1 ( 0, 0, 2) 2 0 0.864733083 0.864733083 + 56 134 0 0 0 1 ( 0, 0, 2) 2 0 0.864733083 0.864733083 + 57 93 0 0 0 -1 ( 0, 0, 1) 1 0 0.882060937 0.882060937 + 58 94 0 0 0 1 ( 0, 0, 1) 1 0 0.882060937 0.882060937 + 59 19 0 0 0 -1 ( 0, 0, 2) 2 0 0.884978834 0.884978834 + 60 20 0 0 0 1 ( 0, 0, 2) 2 0 0.884978834 0.884978834 + 61 39 0 0 0 -1 ( 0, 0, 0) 0 0 1.061796158 1.061796158 + 62 40 0 0 0 1 ( 0, 0, 0) 0 0 1.061796158 1.061796158 + 63 11 0 0 0 -1 ( 0, 0, 0) 0 0 1.108537498 1.108537498 # + 64 12 0 0 0 1 ( 0, 0, 0) 0 0 1.108537498 1.108537498 # + 65 135 0 0 0 -1 ( 0, 0, 2) 2 0 1.288875738 1.288875738 + 66 136 0 0 0 1 ( 0, 0, 2) 2 0 1.288875738 1.288875738 + 67 95 0 0 0 -1 ( 0, 0, 1) 1 0 1.308948182 1.308948182 + 68 96 0 0 0 1 ( 0, 0, 1) 1 0 1.308948182 1.308948182 + 69 97 0 0 0 -1 ( 0, 0, 1) 1 0 1.382537747 1.382537747 + 70 98 0 0 0 1 ( 0, 0, 1) 1 0 1.382537747 1.382537747 + 71 137 0 0 0 -1 ( 0, 0, 2) 2 0 1.382537747 1.382537747 + 72 138 0 0 0 1 ( 0, 0, 2) 2 0 1.382537747 1.382537747 + 73 43 0 0 0 -1 ( 0, 0, 0) 0 0 1.413102696 1.413102696 + 74 44 0 0 0 1 ( 0, 0, 0) 0 0 1.413102696 1.413102696 + 75 41 0 0 0 -1 ( 0, 0, 0) 0 0 1.415930326 1.415930326 + 76 42 0 0 0 1 ( 0, 0, 0) 0 0 1.415930326 1.415930326 + 77 169 0 0 0 -1 ( 0, 0, 3) 3 0 1.415930326 1.415930326 + 78 170 0 0 0 1 ( 0, 0, 3) 3 0 1.415930326 1.415930326 + 79 139 0 0 0 -1 ( 0, 0, 2) 2 0 1.497575049 1.497575049 + 80 140 0 0 0 1 ( 0, 0, 2) 2 0 1.497575049 1.497575049 + 81 99 0 0 0 -1 ( 0, 0, 1) 1 0 1.512185056 1.512185056 + 82 100 0 0 0 1 ( 0, 0, 1) 1 0 1.512185056 1.512185056 + 83 47 0 0 0 -1 ( 0, 0, 0) 0 0 1.543792414 1.543792414 + 84 48 0 0 0 1 ( 0, 0, 0) 0 0 1.543792414 1.543792414 + 85 171 0 0 0 -1 ( 0, 0, 3) 3 0 1.543792414 1.543792414 + 86 172 0 0 0 1 ( 0, 0, 3) 3 0 1.543792414 1.543792414 + 87 45 0 0 0 -1 ( 0, 0, 0) 0 0 1.545282436 1.545282436 + 88 46 0 0 0 1 ( 0, 0, 0) 0 0 1.545282436 1.545282436 + 89 49 0 0 0 -1 ( 0, 0, 0) 0 0 1.685740372 1.685740372 + 90 50 0 0 0 1 ( 0, 0, 0) 0 0 1.685740372 1.685740372 + 91 141 0 0 0 -1 ( 0, 0, 2) 2 0 1.758330147 1.758330147 + 92 142 0 0 0 1 ( 0, 0, 2) 2 0 1.758330147 1.758330147 + 93 101 0 0 0 -1 ( 0, 0, 1) 1 0 1.785420694 1.785420694 + 94 102 0 0 0 1 ( 0, 0, 1) 1 0 1.785420694 1.785420694 + 95 103 0 0 0 -1 ( 0, 0, 1) 1 0 1.896203901 1.896203901 + 96 104 0 0 0 1 ( 0, 0, 1) 1 0 1.896203901 1.896203901 + 97 143 0 0 0 -1 ( 0, 0, 2) 2 0 1.896203901 1.896203901 + 98 144 0 0 0 1 ( 0, 0, 2) 2 0 1.896203901 1.896203901 + 99 51 0 0 0 -1 ( 0, 0, 0) 0 0 1.942373393 1.942373393 + 100 52 0 0 0 1 ( 0, 0, 0) 0 0 1.942373393 1.942373393 + 101 173 0 0 0 -1 ( 0, 0, 3) 3 0 1.942373393 1.942373393 + 102 174 0 0 0 1 ( 0, 0, 3) 3 0 1.942373393 1.942373393 + 103 53 0 0 0 -1 ( 0, 0, 0) 0 0 2.117878778 2.117878778 + 104 54 0 0 0 1 ( 0, 0, 0) 0 0 2.117878778 2.117878778 + 105 145 0 0 0 -1 ( 0, 0, 2) 2 0 2.170449540 2.170449540 + 106 146 0 0 0 1 ( 0, 0, 2) 2 0 2.170449540 2.170449540 + 107 105 0 0 0 -1 ( 0, 0, 1) 1 0 2.193906773 2.193906773 + 108 106 0 0 0 1 ( 0, 0, 1) 1 0 2.193906773 2.193906773 + 109 55 0 0 0 -1 ( 0, 0, 0) 0 0 2.418228355 2.418228355 + 110 56 0 0 0 1 ( 0, 0, 0) 0 0 2.418228355 2.418228355 + 111 175 0 0 0 -1 ( 0, 0, 3) 3 0 2.418228355 2.418228355 + 112 176 0 0 0 1 ( 0, 0, 3) 3 0 2.418228355 2.418228355 + 113 147 0 0 0 -1 ( 0, 0, 2) 2 0 2.504668157 2.504668157 + 114 148 0 0 0 1 ( 0, 0, 2) 2 0 2.504668157 2.504668157 + 115 107 0 0 0 -1 ( 0, 0, 1) 1 0 2.535292752 2.535292752 + 116 108 0 0 0 1 ( 0, 0, 1) 1 0 2.535292752 2.535292752 + 117 57 0 0 0 -1 ( 0, 0, 0) 0 0 2.561355115 2.561355115 + 118 58 0 0 0 1 ( 0, 0, 0) 0 0 2.561355115 2.561355115 + 119 59 0 0 0 -1 ( 0, 0, 0) 0 0 2.976001443 2.976001443 + 120 60 0 0 0 1 ( 0, 0, 0) 0 0 2.976001443 2.976001443 + 121 149 0 0 0 -1 ( 0, 0, 2) 2 0 3.316709887 3.316709887 + 122 150 0 0 0 1 ( 0, 0, 2) 2 0 3.316709887 3.316709887 + 123 109 0 0 0 -1 ( 0, 0, 1) 1 0 3.343572554 3.343572554 + 124 110 0 0 0 1 ( 0, 0, 1) 1 0 3.343572554 3.343572554 + 125 61 0 0 0 -1 ( 0, 0, 0) 0 0 3.811020337 3.811020337 + 126 62 0 0 0 1 ( 0, 0, 0) 0 0 3.811020337 3.811020337 + 127 111 0 0 0 -1 ( 0, 0, 1) 1 0 3.910676073 3.910676073 + 128 112 0 0 0 1 ( 0, 0, 1) 1 0 3.910676073 3.910676073 + 129 151 0 0 0 -1 ( 0, 0, 2) 2 0 3.910676073 3.910676073 + 130 152 0 0 0 1 ( 0, 0, 2) 2 0 3.910676073 3.910676073 + 131 63 0 0 0 -1 ( 0, 0, 0) 0 0 3.959203215 3.959203215 + 132 64 0 0 0 1 ( 0, 0, 0) 0 0 3.959203215 3.959203215 + 133 177 0 0 0 -1 ( 0, 0, 3) 3 0 3.959203215 3.959203215 + 134 178 0 0 0 1 ( 0, 0, 3) 3 0 3.959203215 3.959203215 + 135 153 0 0 0 -1 ( 0, 0, 2) 2 0 4.001231101 4.001231101 + 136 154 0 0 0 1 ( 0, 0, 2) 2 0 4.001231101 4.001231101 + 137 113 0 0 0 -1 ( 0, 0, 1) 1 0 4.029965384 4.029965384 + 138 114 0 0 0 1 ( 0, 0, 1) 1 0 4.029965384 4.029965384 + 139 65 0 0 0 -1 ( 0, 0, 0) 0 0 4.073878217 4.073878217 + 140 66 0 0 0 1 ( 0, 0, 0) 0 0 4.073878217 4.073878217 + 141 179 0 0 0 -1 ( 0, 0, 3) 3 0 4.073878217 4.073878217 + 142 180 0 0 0 1 ( 0, 0, 3) 3 0 4.073878217 4.073878217 + 143 67 0 0 0 -1 ( 0, 0, 0) 0 0 4.117315084 4.117315084 + 144 68 0 0 0 1 ( 0, 0, 0) 0 0 4.117315084 4.117315084 + 145 155 0 0 0 -1 ( 0, 0, 2) 2 0 4.164682905 4.164682905 + 146 156 0 0 0 1 ( 0, 0, 2) 2 0 4.164682905 4.164682905 + 147 115 0 0 0 -1 ( 0, 0, 1) 1 0 4.199185883 4.199185883 + 148 116 0 0 0 1 ( 0, 0, 1) 1 0 4.199185883 4.199185883 + 149 69 0 0 0 -1 ( 0, 0, 0) 0 0 4.295153632 4.295153632 + 150 70 0 0 0 1 ( 0, 0, 0) 0 0 4.295153632 4.295153632 + 151 157 0 0 0 -1 ( 0, 0, 2) 2 0 4.919781112 4.919781112 + 152 158 0 0 0 1 ( 0, 0, 2) 2 0 4.919781112 4.919781112 + 153 117 0 0 0 -1 ( 0, 0, 1) 1 0 4.966958710 4.966958710 + 154 118 0 0 0 1 ( 0, 0, 1) 1 0 4.966958710 4.966958710 + 155 71 0 0 0 -1 ( 0, 0, 0) 0 0 5.008195143 5.008195143 + 156 72 0 0 0 1 ( 0, 0, 0) 0 0 5.008195143 5.008195143 + 157 119 0 0 0 -1 ( 0, 0, 1) 1 0 5.326803923 5.326803923 + 158 120 0 0 0 1 ( 0, 0, 1) 1 0 5.326803923 5.326803923 + 159 159 0 0 0 -1 ( 0, 0, 2) 2 0 5.326803923 5.326803923 + 160 160 0 0 0 1 ( 0, 0, 2) 2 0 5.326803923 5.326803923 + 161 73 0 0 0 -1 ( 0, 0, 0) 0 0 5.577089235 5.577089235 + 162 74 0 0 0 1 ( 0, 0, 0) 0 0 5.577089235 5.577089235 + 163 181 0 0 0 -1 ( 0, 0, 3) 3 0 5.577089235 5.577089235 + 164 182 0 0 0 1 ( 0, 0, 3) 3 0 5.577089235 5.577089235 + 165 75 0 0 0 -1 ( 0, 0, 0) 0 0 5.825827799 5.825827799 + 166 76 0 0 0 1 ( 0, 0, 0) 0 0 5.825827799 5.825827799 + 167 183 0 0 0 -1 ( 0, 0, 3) 3 0 5.825827799 5.825827799 + 168 184 0 0 0 1 ( 0, 0, 3) 3 0 5.825827799 5.825827799 + 169 161 0 0 0 -1 ( 0, 0, 2) 2 0 5.994081611 5.994081611 + 170 162 0 0 0 1 ( 0, 0, 2) 2 0 5.994081611 5.994081611 + 171 121 0 0 0 -1 ( 0, 0, 1) 1 0 6.036297180 6.036297180 + 172 122 0 0 0 1 ( 0, 0, 1) 1 0 6.036297180 6.036297180 + 173 163 0 0 0 -1 ( 0, 0, 2) 2 0 6.459573234 6.459573234 + 174 164 0 0 0 1 ( 0, 0, 2) 2 0 6.459573234 6.459573234 + 175 123 0 0 0 -1 ( 0, 0, 1) 1 0 6.508907315 6.508907315 + 176 124 0 0 0 1 ( 0, 0, 1) 1 0 6.508907315 6.508907315 + 177 77 0 0 0 -1 ( 0, 0, 0) 0 0 6.541477881 6.541477881 + 178 78 0 0 0 1 ( 0, 0, 0) 0 0 6.541477881 6.541477881 + 179 79 0 0 0 -1 ( 0, 0, 0) 0 0 6.610135302 6.610135302 + 180 80 0 0 0 1 ( 0, 0, 0) 0 0 6.610135302 6.610135302 + 181 81 0 0 0 -1 ( 0, 0, 0) 0 0 11.605123540 11.605123540 + 182 82 0 0 0 1 ( 0, 0, 0) 0 0 11.605123540 11.605123540 + 183 83 0 0 0 -1 ( 0, 0, 0) 0 0 15.892086646 15.892086646 + 184 84 0 0 0 1 ( 0, 0, 0) 0 0 15.892086646 15.892086646 + Fock operator energy: -31.1358923115067 + Setting normal GetUMatEl routine +Setting integer length of determinants as bit-strings to: 4 +Setting integer bit-length of determinants as bit-strings to: 64 + SYMMETRY MULTIPLICATION TABLE + No Symmetry table found. + 10 Symmetry PAIRS + 4 DISTINCT ORBITAL PAIR PRODUCT SYMS + Symmetry and spin of orbitals correctly set up for excitation generators. + Simply transferring this into a spin orbital representation. + Not storing the H matrix. + = -90.0001015914546 + = -167.650373402154 + FDET 1 2 3 + 4 5 6 + 7 8 9 + 10 11 12 + 13 14 + FDet has 7 alpha electrons, and 7 beta electrons. + 21 alpha-alpha occupied electron pairs + 21 beta-beta occupied electron pairs + 49 alpha-beta occupied electron pairs + 3570 alpha-alpha (vacant) hole pairs + 3570 beta-beta (vacant) hole pairs + 7225 alpha-beta (vacant) hole pairs + + Performing FCIQMC.... + +Symmetry of reference determinant is: 0 +Symmetry of reference determinant from spin orbital symmetry info is: 0 +*********** INITIATOR METHOD IN USE *********** +Starting with only the reference determinant in the fixed initiator space. +Value for seed is: 7 + +WARNING. Error in SetupParameters +No iteration number specified. Only running for 100 iterations initially. Change with ITERATIONS option. + +Reference Energy set to: -90.0001015915 +Highest energy determinant is (approximately): 69.8809245388873 +Corresponding to a correlation energy of: 159.881026130342 + Calculating approximate pDoubles for use with excitation generator by looking a excitations from reference. + 137385 double excitations, and 426 single excitations found from reference. This will be used to calculate pDoubles. + pDoubles set to: 0.996909 + pSingles set to: 0.003091 +From analysis of reference determinant and connections, an upper bound for the timestep is: 0.0000347049 + Using initial time-step: 3.470486529328872E-005 +Will dynamically update timestep to limit spawning probability to 3.00000 +Initial Diagonal Shift: 0.0000000000 + Connectivity of HF determinant is: 137811 +Low memory requested for walkers, so increasing memory to 20Mb to avoid memory errors +Memory allocated for a maximum particle number per node of: 524288 +Spawning vectors allowing for a total of 3000 particles to be spawned in any one iteration per core. +Reference processor is: 0 +Initial reference is: ( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14) +Initial number of particles set to 1 and shift will be held at 0.000 until particle number gets to 10000 + Initial memory (without excitgens + temp arrays) consists of : 20.183105 Mb/Processor + Only one array of memory to store main particle list allocated... + Initial memory allocation sucessful... + + Step Shift WalkerCng GrowRate TotWalkers Annihil NoDied NoBorn Proj.E Av.Shift Proj.E.Cyc NoatHF NoatDoubs AccRat UniqueDets IterTime + 0 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 10 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 20 0.000000 1.000000 1.900000 2.000000 0.000000 0.000000 1.000000 -0.5344976E-02 0.000000 -0.1068995E-01 1.000000 1.000000 0.5263158E-01 2 0.0000 + 30 0.000000 0.000000 1.052632 2.000000 0.000000 0.000000 0.000000 -0.7522559E-02 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 40 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.8611350E-02 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 50 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.9264625E-02 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 60 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.9700142E-02 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.40007E-03 + 70 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.1001122E-01 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 80 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.1024454E-01 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 90 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.1042600E-01 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + 100 0.000000 0.000000 1.000000 2.000000 0.000000 0.000000 0.000000 -0.1057117E-01 0.000000 -0.1187772E-01 1.000000 1.000000 0.000000 2 0.0000 + - - - - - - - - - - - - - - - - - - - - - - - - + Total loop-time: 4.000663757324219E-003 + - - - - - - - - - - - - - - - - - - - - - - - - + +Current reference: +( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14) +1111111111111100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 + +Most occupied 2 determinants as excitations from reference: + + Excitation ExcitLevel Seniority Walkers Weight Init? Proc +1111111111111100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 0 0 1.000000 0.70711 Y 0 +1111111101111000000000000000000000000000000000000000000000000000000000100000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000 2 4 -1.000000 0.70711 N 0 + + + Load balancing information based on the last iteration: + Mean number of determinants/process 2.0000000000 + Min number of determinants/process 2 + Max number of determinants/process 2 + + +Calculating approximate errorbar for energy estimates... + +Calculation has not entered variable shift phase. Error analysis therefore not performed. +Direct reblocking of instantaneous energy possible, but this would contain finite sampling bias. + + +RESULTS FOR STATE 1.1 +===================== + + Current reference energy -90.000101591455 + Projected correlation energy -0.010571174799 + No automatic errorbar obtained for projected energy + No reliable averaged shift correlation energy could be obtained automatically + + Total projected energy -90.01067277 + !FCIQMC STATE 1.1 ENERGY -90.010672766253 + + + + ================================================================ + Memory usage + Maximum memory defined is (MB) : 8192.0 + Maximum memory used is (MB) : 90.3 + + Large memory allocations: + + Name Allocated in Deallocated in Size + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + UMat IntInit IntCleanup 69.8MB + WalkVecDets InitFCIMCPar DeallocFciMCMemPar 16.0MB + WalkVecH InitFCIMCPar DeallocFciMCMemPar 4.0MB + TMAT2D SetupTMAT not deallocated 264.5KB + SpawnVec InitFCIMCPar DeallocFciMCMemPar 93.8KB + SpawnVec2 InitFCIMCPar DeallocFciMCMemPar 93.8KB + G1 SysInit not deallocated 10.1KB + Arr SysInit not deallocated 2.9KB + SymReps GENMOLPSYMREPS EndSym 1.4KB + SymPairProds GenSymStatePairs EndSym 768B + ================================================================ + + ================================================================ + Timing report. + + Timing of most expensive procedures. + + Procedure Calls CPU system total + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + NECICUBE 1 1.86 0.00 1.86 + WalkerTime 100 0.00 0.00 0.00 + SysInit 1 0.00 0.00 0.00 + SyncTime 104 0.00 0.00 0.00 + AnnihilTime 100 0.00 0.00 0.00 + CommsTime 100 0.00 0.00 0.00 + Compression interface 100 0.00 0.00 0.00 + Compress Sort interface 100 0.00 0.00 0.00 + AnnMainTime 100 0.00 0.00 0.00 + SortTime 100 0.00 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 1.86 0.00 1.86 + + Global CPU time 1.87 + Global system time 0.00 + Global total time 1.87 + ================================================================ + Calculation ended 07/02/2018 at 09:33:00 + ================================================================ + + CPU-time for FCIQMC: 1.8 sec + Elapsed-time for FCIQMC 1.9 sec + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 25.01 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 6 0.63 700 1000 520 2200 2100 2140 + GEOM BASIS MCVARS UHF RHF MCSCF + + PROGRAMS * TOTAL FCIQMC CASSCF UCCSD(T) RCCSD(T) RCISD RHF UHF INT + CPU TIMES * 13.12 6.23 0.48 2.35 2.34 0.79 0.02 0.21 0.57 + REAL TIME * 20.21 SEC + DISK USED * 56.17 MB + ********************************************************************************************************************************** + + FCIQMC CASSCF UCCSD(T) RCCSD(T) RCISD RHF-SCF UHF-SCF + -90.01067277 -92.46077630 -92.71309800 -92.71309800 -92.66554484 -92.34118396 -92.34118396 + ********************************************************************************************************************************** + Variable memory released diff --git a/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/G16.txt b/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/G16.txt new file mode 100644 index 0000000..c62316e --- /dev/null +++ b/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/G16.txt @@ -0,0 +1,11577 @@ + Entering Gaussian System, Link 0=g16 + Input=ccsd.gjf + Output=ccsd.log + Initial command: + /home/suhwan/g16/l1.exe "/home/suhwan/gas_scr/Gau-107920.inp" -scrdir="/home/suhwan/gas_scr/" + Entering Link 1 = /home/suhwan/g16/l1.exe PID= 107921. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-Feb-2018 + ****************************************** + %Chk=ccsd.chk + %nproc=8 + Will use up to 8 processors via shared memory. + ----------------------------------------------------- + #p #ccsd/aug-cc-pvtz density nosymm scf=tight out=wfn + ----------------------------------------------------- + 1/30=1,38=1,172=1/1; + 2/12=2,15=1,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=9,25=1,30=1,71=1/1,2,3; + 4//1; + 5/5=2,32=2,38=5/2; + 8/6=4,9=120000,10=1/1,4; + 9/5=7,15=1/13; + 11/28=-8,31=1,32=3,42=3/11; + 10/5=6,13=10,31=1/2; + 6/7=2,8=2,9=2,10=2,22=-1,31=2/1; + 99/5=1,6=1100,9=1/99; + Leave Link 1 at Tue Feb 6 19:12:18 2018, MaxMem= 0 cpu: 0.3 elap: 0.0 + (Enter /home/suhwan/g16/l101.exe) + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 0. 0. 0.41273 + N 0. 0. 1.58727 + + ITRead= 0 0 + MicOpt= -1 -1 + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= -0.0000000 -0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Tue Feb 6 19:12:18 2018, MaxMem= 104857600 cpu: 0.5 elap: 0.1 + (Enter /home/suhwan/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.412728 + 2 7 0 0.000000 0.000000 1.587272 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Rotational constants (GHZ): 0.0000000 56.6889270 56.6889270 + Leave Link 202 at Tue Feb 6 19:12:18 2018, MaxMem= 104857600 cpu: 0.3 elap: 0.1 + (Enter /home/suhwan/g16/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 18.9226044363 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Feb 6 19:12:18 2018, MaxMem= 104857600 cpu: 0.3 elap: 0.1 + (Enter /home/suhwan/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 2.56D-04 NBF= 92 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 + Leave Link 302 at Tue Feb 6 19:12:18 2018, MaxMem= 104857600 cpu: 2.4 elap: 0.4 + (Enter /home/suhwan/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 6 19:12:18 2018, MaxMem= 104857600 cpu: 0.2 elap: 0.0 + (Enter /home/suhwan/g16/l401.exe) + ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -92.2032733924107 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue Feb 6 19:12:19 2018, MaxMem= 104857600 cpu: 3.2 elap: 0.4 + (Enter /home/suhwan/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=22225168. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 86526186 LenY= 86513645 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1375607211095 + DIIS: error= 4.88D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1375607211095 IErMin= 1 ErrMin= 4.88D-02 + ErrMax= 4.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-01 BMatP= 7.20D-01 + IDIUse=3 WtCom= 5.12D-01 WtEn= 4.88D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.808 Goal= None Shift= 0.000 + Gap= 0.363 Goal= None Shift= 0.000 + GapD= 0.363 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.83D-03 MaxDP=9.97D-02 OVMax= 1.48D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1753895412690 Delta-E= -0.037828820160 Rises=F Damp=T + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1753895412690 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 7.20D-01 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: -0.409D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.324D+00 0.132D+01 + Gap= 0.603 Goal= None Shift= 0.000 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=1.41D-03 MaxDP=4.78D-02 DE=-3.78D-02 OVMax= 1.11D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -92.2143778904898 Delta-E= -0.038988349221 Rises=F Damp=F + DIIS: error= 1.77D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.2143778904898 IErMin= 3 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-02 BMatP= 1.60D-01 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: -0.290D+00 0.508D+00 0.782D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D+00 0.418D+00 0.821D+00 + Gap= 0.597 Goal= None Shift= 0.000 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=5.83D-04 MaxDP=1.97D-02 DE=-3.90D-02 OVMax= 4.64D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.2223973076960 Delta-E= -0.008019417206 Rises=F Damp=F + DIIS: error= 5.77D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.2223973076960 IErMin= 4 ErrMin= 5.77D-03 + ErrMax= 5.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 3.31D-02 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.77D-02 + Coeff-Com: 0.632D-01-0.135D+00 0.488D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.596D-01-0.127D+00 0.460D-01 0.102D+01 + Gap= 0.589 Goal= None Shift= 0.000 + Gap= 0.445 Goal= None Shift= 0.000 + RMSDP=2.62D-04 MaxDP=6.73D-03 DE=-8.02D-03 OVMax= 2.84D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -92.2242270178327 Delta-E= -0.001829710137 Rises=F Damp=F + DIIS: error= 4.13D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.2242270178327 IErMin= 5 ErrMin= 4.13D-03 + ErrMax= 4.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-04 BMatP= 2.57D-03 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.13D-02 + Coeff-Com: 0.126D-01-0.178D-01-0.670D-01-0.326D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.121D-01-0.171D-01-0.642D-01-0.313D-01 0.110D+01 + Gap= 0.588 Goal= None Shift= 0.000 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=2.10D-04 MaxDP=4.73D-03 DE=-1.83D-03 OVMax= 1.95D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -92.2256113397867 Delta-E= -0.001384321954 Rises=F Damp=F + DIIS: error= 3.69D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.2256113397867 IErMin= 6 ErrMin= 3.69D-03 + ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-04 BMatP= 9.41D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 + Coeff-Com: -0.510D-01 0.820D-01 0.247D+00 0.228D+00-0.284D+01 0.333D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.491D-01 0.790D-01 0.238D+00 0.220D+00-0.273D+01 0.324D+01 + Gap= 0.585 Goal= None Shift= 0.000 + Gap= 0.455 Goal= None Shift= 0.000 + RMSDP=4.72D-04 MaxDP=1.16D-02 DE=-1.38D-03 OVMax= 3.92D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -92.2286115694051 Delta-E= -0.003000229618 Rises=F Damp=F + DIIS: error= 3.35D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2286115694051 IErMin= 7 ErrMin= 3.35D-03 + ErrMax= 3.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 8.74D-04 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-02 + Large coefficients: NSaved= 7 BigCof= 10.31 CofMax= 10.00 Det=-1.09D-06 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: -0.222D-03 0.104D-02-0.831D-02 0.912D+00-0.301D+01 0.310D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.215D-03 0.100D-02-0.803D-02 0.882D+00-0.291D+01 0.303D+01 + Gap= 0.583 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=8.80D-04 MaxDP=2.31D-02 DE=-3.00D-03 OVMax= 7.47D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -92.2332223219531 Delta-E= -0.004610752548 Rises=F Damp=F + DIIS: error= 2.72D-03 at cycle 8 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2332223219531 IErMin= 7 ErrMin= 2.72D-03 + ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 7.64D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 + Coeff-Com: 0.589D-02-0.194D-01-0.101D+00 0.530D+00 0.395D+01-0.676D+01 + Coeff-Com: 0.340D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.573D-02-0.189D-01-0.982D-01 0.515D+00 0.384D+01-0.658D+01 + Coeff: 0.333D+01 + Gap= 0.578 Goal= None Shift= 0.000 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=2.32D-04 MaxDP=5.83D-03 DE=-4.61D-03 OVMax= 1.84D-02 + + Cycle 9 Pass 1 IDiag 1: + E= -92.2337498160601 Delta-E= -0.000527494107 Rises=F Damp=F + DIIS: error= 3.15D-03 at cycle 9 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.2337498160601 IErMin= 7 ErrMin= 2.72D-03 + ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 4.38D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 + Coeff-Com: 0.299D-02-0.358D-01-0.113D-01-0.341D+00 0.290D+01-0.475D+01 + Coeff-Com: 0.234D+01 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.291D-02-0.348D-01-0.110D-01-0.332D+00 0.282D+01-0.462D+01 + Coeff: 0.227D+01 0.899D+00 + Gap= 0.585 Goal= None Shift= 0.000 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=8.51D-04 MaxDP=2.42D-02 DE=-5.27D-04 OVMax= 7.41D-02 + + Cycle 10 Pass 1 IDiag 1: + E= -92.2354396413001 Delta-E= -0.001689825240 Rises=F Damp=F + DIIS: error= 4.50D-04 at cycle 10 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.2354396413001 IErMin= 9 ErrMin= 4.50D-04 + ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 4.38D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 + Coeff-Com: 0.483D-03-0.419D-02 0.480D-02-0.331D-01-0.929D+00 0.158D+01 + Coeff-Com: -0.579D+00-0.133D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.481D-03-0.417D-02 0.478D-02-0.329D-01-0.925D+00 0.157D+01 + Coeff: -0.576D+00-0.133D+00 0.109D+01 + Gap= 0.589 Goal= None Shift= 0.000 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=4.51D-05 MaxDP=1.15D-03 DE=-1.69D-03 OVMax= 3.53D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -92.2354464700654 Delta-E= -0.000006828765 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 11 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.2354464700654 IErMin=10 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.74D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 + Coeff-Com: -0.771D-03 0.102D-01 0.212D-01-0.790D-01-0.589D-01 0.311D+00 + Coeff-Com: -0.275D+00 0.559D-01 0.164D-01 0.999D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.769D-03 0.102D-01 0.212D-01-0.788D-01-0.587D-01 0.310D+00 + Coeff: -0.274D+00 0.558D-01 0.164D-01 0.999D+00 + Gap= 0.586 Goal= None Shift= 0.000 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=2.80D-03 DE=-6.83D-06 OVMax= 8.45D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -92.2354446223957 Delta-E= 0.000001847670 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 12 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -92.2354464700654 IErMin=11 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 9.21D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.809D-04 0.460D-03-0.885D-02 0.319D-01-0.309D-01 0.174D-02 + Coeff-Com: 0.616D-02-0.118D+00 0.100D+00-0.227D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.809D-04 0.460D-03-0.885D-02 0.319D-01-0.309D-01 0.174D-02 + Coeff: 0.616D-02-0.118D+00 0.100D+00-0.227D+00 0.124D+01 + Gap= 0.588 Goal= None Shift= 0.000 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=7.89D-05 MaxDP=2.27D-03 DE= 1.85D-06 OVMax= 6.81D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -92.2354544074659 Delta-E= -0.000009785070 Rises=F Damp=F + DIIS: error= 7.56D-05 at cycle 13 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.2354544074659 IErMin=12 ErrMin= 7.56D-05 + ErrMax= 7.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 2.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.994D-03 0.125D-04 0.212D-02 0.472D-02-0.176D-01 + Coeff-Com: 0.206D-01 0.311D-01-0.406D-01-0.488D-01-0.805D-01 0.113D+01 + Coeff: 0.244D-04-0.994D-03 0.125D-04 0.212D-02 0.472D-02-0.176D-01 + Coeff: 0.206D-01 0.311D-01-0.406D-01-0.488D-01-0.805D-01 0.113D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.19D-05 MaxDP=6.26D-04 DE=-9.79D-06 OVMax= 1.88D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -92.2354555373621 Delta-E= -0.000001129896 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 14 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.2354555373621 IErMin=13 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 3.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.646D-05 0.258D-03 0.394D-03-0.251D-02 0.241D-02 0.158D-02 + Coeff-Com: -0.485D-02-0.513D-02 0.848D-02 0.186D-01-0.464D-01-0.259D+00 + Coeff-Com: 0.129D+01 + Coeff: -0.646D-05 0.258D-03 0.394D-03-0.251D-02 0.241D-02 0.158D-02 + Coeff: -0.485D-02-0.513D-02 0.848D-02 0.186D-01-0.464D-01-0.259D+00 + Coeff: 0.129D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.89D-06 MaxDP=8.37D-05 DE=-1.13D-06 OVMax= 2.53D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -92.2354555580389 Delta-E= -0.000000020677 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 15 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.2354555580389 IErMin=14 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-11 BMatP= 5.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.846D-06-0.261D-04-0.133D-03 0.560D-03-0.293D-03-0.674D-03 + Coeff-Com: 0.112D-02 0.365D-03-0.116D-02-0.190D-02 0.164D-01 0.126D-01 + Coeff-Com: -0.351D+00 0.132D+01 + Coeff: 0.846D-06-0.261D-04-0.133D-03 0.560D-03-0.293D-03-0.674D-03 + Coeff: 0.112D-02 0.365D-03-0.116D-02-0.190D-02 0.164D-01 0.126D-01 + Coeff: -0.351D+00 0.132D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=7.88D-06 DE=-2.07D-08 OVMax= 2.31D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -92.2354555583357 Delta-E= -0.000000000297 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 16 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -92.2354555583357 IErMin=15 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 8.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-06 0.105D-04 0.417D-04-0.169D-03 0.133D-03 0.158D-03 + Coeff-Com: -0.419D-03-0.243D-03 0.460D-03 0.545D-03-0.407D-02-0.720D-02 + Coeff-Com: 0.116D+00-0.526D+00 0.142D+01 + Coeff: -0.302D-06 0.105D-04 0.417D-04-0.169D-03 0.133D-03 0.158D-03 + Coeff: -0.419D-03-0.243D-03 0.460D-03 0.545D-03-0.407D-02-0.720D-02 + Coeff: 0.116D+00-0.526D+00 0.142D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=7.64D-07 DE=-2.97D-10 OVMax= 2.20D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -92.2354555583393 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 5.78D-08 at cycle 17 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -92.2354555583393 IErMin=16 ErrMin= 5.78D-08 + ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 1.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-06-0.179D-05-0.870D-05 0.427D-04 0.290D-04-0.131D-03 + Coeff-Com: 0.125D-03 0.132D-04-0.993D-04 0.790D-04 0.691D-03 0.849D-04 + Coeff-Com: -0.171D-01 0.101D+00-0.499D+00 0.141D+01 + Coeff: 0.110D-06-0.179D-05-0.870D-05 0.427D-04 0.290D-04-0.131D-03 + Coeff: 0.125D-03 0.132D-04-0.993D-04 0.790D-04 0.691D-03 0.849D-04 + Coeff: -0.171D-01 0.101D+00-0.499D+00 0.141D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=3.47D-07 DE=-3.52D-12 OVMax= 1.01D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -92.2354555583395 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 18 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -92.2354555583395 IErMin=17 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-14 BMatP= 2.60D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.01D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.35D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.100D-05-0.709D-05 0.185D-05 0.102D-04-0.115D-04 0.656D-05 + Coeff-Com: -0.148D-05-0.194D-04-0.108D-03 0.381D-03 0.846D-03-0.870D-02 + Coeff-Com: 0.907D-01-0.488D+00 0.141D+01 + Coeff: 0.100D-05-0.709D-05 0.185D-05 0.102D-04-0.115D-04 0.656D-05 + Coeff: -0.148D-05-0.194D-04-0.108D-03 0.381D-03 0.846D-03-0.870D-02 + Coeff: 0.907D-01-0.488D+00 0.141D+01 + Gap= 0.587 Goal= None Shift= 0.000 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=3.49D-09 MaxDP=9.32D-08 DE=-2.84D-13 OVMax= 2.82D-07 + + SCF Done: E(UHF) = -92.2354555583 A.U. after 18 cycles + NFock= 18 Conv=0.35D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.5000 = 1.1680 S= 0.6908 + = 0.00000000000 + KE= 9.210974576002D+01 PE=-2.539797247248D+02 EE= 5.071191897013D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 1.1680, after 0.8636 + Leave Link 502 at Tue Feb 6 19:12:19 2018, MaxMem= 104857600 cpu: 3.6 elap: 0.8 + (Enter /home/suhwan/g16/l801.exe) + Windowed orbitals will be sorted by symmetry type. + ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.16D-04 + Largest core mixing into a valence orbital is 3.48D-05 + Largest valence mixing into a core orbital is 2.37D-04 + Largest core mixing into a valence orbital is 3.70D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 90 NOA= 5 NOB= 4 NVA= 85 NVB= 86 + + **** Warning!!: The largest alpha MO coefficient is 0.16624009D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16514692D+02 + + Leave Link 801 at Tue Feb 6 19:12:20 2018, MaxMem= 104857600 cpu: 0.7 elap: 0.1 + (Enter /home/suhwan/g16/l804.exe) + Open-shell transformation, MDV= 104857600 ITran=4 ISComp=1. + Unit 1 TFree= 509431 TCopy= 277753. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 104435846 + LASXX= 1737880 LTotXX= 1737880 LenRXX= 1737880 + LTotAB= 1801800 MaxLAS= 2747250 LenRXY= 2747250 + NonZer= 3475760 LenScr= 5955584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 10440714 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 104435846 + LASXX= 1399671 LTotXX= 1399671 LenRXX= 2197800 + LTotAB= 1293870 MaxLAS= 2197800 LenRXY= 1293870 + NonZer= 2799342 LenScr= 4895744 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 8387414 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1508690617D-01 E2= -0.4206636836D-01 + alpha-beta T2 = 0.6665421128D-01 E2= -0.2012945204D+00 + beta-beta T2 = 0.1173693764D-01 E2= -0.3492000395D-01 + ANorm= 0.1045695011D+01 + E2 = -0.2782808927D+00 EUMP2 = -0.92513736451018D+02 + (S**2,0)= 0.11680D+01 (S**2,1)= 0.10811D+01 + E(PUHF)= -0.92262817391D+02 E(PMP2)= -0.92538657359D+02 + Leave Link 804 at Tue Feb 6 19:12:21 2018, MaxMem= 104857600 cpu: 10.6 elap: 1.3 + (Enter /home/suhwan/g16/l913.exe) + CIDS: MDV= 104857600. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=22230017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + CIDS: In Core Option IDoMem= 1. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + E(PMP3)= -0.92540710773D+02 + MP4(R+Q)= 0.67479763D-02 + Maximum subspace dimension= 5 + A-vector RMS= 8.1128437D-03 Max= 4.0303365D-02 conv= 1.00D-06. + RLE energy= -0.2789641992 + E3= -0.69676092D-02 EUMP3= -0.92520704060D+02 + E4(DQ)= -0.84303121D-03 UMP4(DQ)= -0.92521547091D+02 + E4(SDQ)= -0.11121235D-01 UMP4(SDQ)= -0.92531825295D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27896329 E(Corr)= -92.514418853 + NORM(A)= 0.10517414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.6501616D-03 Max= 1.7078415D-02 conv= 1.00D-06. + RLE energy= -0.3006860880 + DE(Corr)= -0.29395802 E(CORR)= -92.529413576 Delta=-1.50D-02 + NORM(A)= 0.10728734D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.3381002D-03 Max= 2.4190360D-02 conv= 1.00D-06. + RLE energy= -0.3126343334 + DE(Corr)= -0.30031468 E(CORR)= -92.535770234 Delta=-6.36D-03 + NORM(A)= 0.11137988D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 9.2397746D-04 Max= 7.5305870D-03 conv= 1.00D-06. + RLE energy= -0.3156311476 + DE(Corr)= -0.31238829 E(CORR)= -92.547843848 Delta=-1.21D-02 + NORM(A)= 0.11305336D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 7.2083342D-04 Max= 1.0247562D-02 conv= 1.00D-06. + RLE energy= -0.3162255629 + DE(Corr)= -0.31557057 E(CORR)= -92.551026125 Delta=-3.18D-03 + NORM(A)= 0.11360553D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2060089D-04 Max= 3.0958728D-03 conv= 1.00D-06. + RLE energy= -0.3159188917 + DE(Corr)= -0.31623998 E(CORR)= -92.551695535 Delta=-6.69D-04 + NORM(A)= 0.11373951D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 2.8084418D-04 Max= 3.0127723D-03 conv= 1.00D-06. + RLE energy= -0.3164588343 + DE(Corr)= -0.31622865 E(CORR)= -92.551684212 Delta= 1.13D-05 + NORM(A)= 0.11391441D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 7.9099457D-05 Max= 5.4355631D-04 conv= 1.00D-06. + RLE energy= -0.3162000409 + DE(Corr)= -0.31625528 E(CORR)= -92.551710842 Delta=-2.66D-05 + NORM(A)= 0.11392465D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2881183D-05 Max= 2.7069368D-04 conv= 1.00D-06. + RLE energy= -0.3163370872 + DE(Corr)= -0.31629452 E(CORR)= -92.551750075 Delta=-3.92D-05 + NORM(A)= 0.11395076D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.0012697D-05 Max= 2.6192233D-04 conv= 1.00D-06. + RLE energy= -0.3163145488 + DE(Corr)= -0.31630112 E(CORR)= -92.551756677 Delta=-6.60D-06 + NORM(A)= 0.11396673D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.5081610D-05 Max= 6.3205926D-05 conv= 1.00D-06. + RLE energy= -0.3163342925 + DE(Corr)= -0.31632757 E(CORR)= -92.551783131 Delta=-2.65D-05 + NORM(A)= 0.11397352D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 9.9776047D-06 Max= 1.2840106D-04 conv= 1.00D-06. + RLE energy= -0.3163458423 + DE(Corr)= -0.31633784 E(CORR)= -92.551793399 Delta=-1.03D-05 + NORM(A)= 0.11397994D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.7996630D-06 Max= 3.5775306D-05 conv= 1.00D-06. + RLE energy= -0.3163483986 + DE(Corr)= -0.31634629 E(CORR)= -92.551801845 Delta=-8.45D-06 + NORM(A)= 0.11398228D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.4739280D-06 Max= 4.5411648D-05 conv= 1.00D-06. + RLE energy= -0.3163522018 + DE(Corr)= -0.31634892 E(CORR)= -92.551804476 Delta=-2.63D-06 + NORM(A)= 0.11398496D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.7480108D-06 Max= 1.9939743D-05 conv= 1.00D-06. + RLE energy= -0.3163512491 + DE(Corr)= -0.31635084 E(CORR)= -92.551806403 Delta=-1.93D-06 + NORM(A)= 0.11398585D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 9.3702312D-07 Max= 9.7646058D-06 conv= 1.00D-06. + RLE energy= -0.3163520110 + DE(Corr)= -0.31635154 E(CORR)= -92.551807095 Delta=-6.92D-07 + NORM(A)= 0.11398647D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 5.3717620D-07 Max= 7.4688038D-06 conv= 1.00D-06. + RLE energy= -0.3163522323 + DE(Corr)= -0.31635190 E(CORR)= -92.551807454 Delta=-3.59D-07 + NORM(A)= 0.11398703D+01 + Iteration Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.7044134D-07 Max= 7.4944129D-07 conv= 1.00D-06. + RLE energy= -0.3163526090 + DE(Corr)= -0.31635251 E(CORR)= -92.551808068 Delta=-6.14D-07 + NORM(A)= 0.11398712D+01 + Iteration Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.4601249D-07 Max= 1.7172040D-06 conv= 1.00D-06. + RLE energy= -0.3163529096 + DE(Corr)= -0.31635267 E(CORR)= -92.551808224 Delta=-1.56D-07 + NORM(A)= 0.11398729D+01 + Iteration Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 6.1967643D-08 Max= 3.0642044D-07 conv= 1.00D-06. + RLE energy= -0.3163529900 + DE(Corr)= -0.31635293 E(CORR)= -92.551808490 Delta=-2.67D-07 + NORM(A)= 0.11398732D+01 + Iteration Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 4.3985141D-08 Max= 4.9859597D-07 conv= 1.00D-06. + RLE energy= -0.3163530166 + DE(Corr)= -0.31635298 E(CORR)= -92.551808536 Delta=-4.56D-08 + NORM(A)= 0.11398735D+01 + Iteration Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 2.5008266D-08 Max= 2.3443727D-07 conv= 1.00D-06. + RLE energy= -0.3163529868 + DE(Corr)= -0.31635299 E(CORR)= -92.551808551 Delta=-1.52D-08 + NORM(A)= 0.11398735D+01 + Iteration Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.5069603D-08 Max= 1.3149584D-07 conv= 1.00D-06. + RLE energy= -0.3163529791 + DE(Corr)= -0.31635298 E(CORR)= -92.551808538 Delta= 1.32D-08 + NORM(A)= 0.11398735D+01 + Iteration Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 8.2749235D-09 Max= 7.7907469D-08 conv= 1.00D-06. + RLE energy= -0.3163529680 + DE(Corr)= -0.31635297 E(CORR)= -92.551808532 Delta= 5.53D-09 + NORM(A)= 0.11398735D+01 + CI/CC converged in 24 iterations to DelEn= 5.53D-09 Conv= 1.00D-08 ErrA1= 8.27D-09 Conv= 1.00D-06 + Wavefunction amplitudes converged. E(Corr)= -92.551808532 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.205981D+00 + BB 5 16 0.113257D+00 + BB 6 15 0.113257D+00 + Largest amplitude= 2.06D-01 + + Z-amplitude iterations + + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2851924D-03 Max= 1.5103473D-02 conv= 1.00D-06. + RLE energy= -0.3163526845 + DE(Z)= -0.29027949 E(Z)= -92.525735049 Delta= 2.61D-02 + NORM(A)= 0.11398733D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2851577D-03 Max= 1.5103257D-02 conv= 1.00D-06. + RLE energy= -0.3163533103 + DE(Z)= -0.29027948 E(Z)= -92.525735034 Delta= 1.49D-08 + NORM(A)= 0.11398736D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2852263D-03 Max= 1.5103627D-02 conv= 1.00D-06. + RLE energy= -0.3163512073 + DE(Z)= -0.29027948 E(Z)= -92.525735043 Delta=-9.33D-09 + NORM(A)= 0.11398734D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2849306D-03 Max= 1.5102206D-02 conv= 1.00D-06. + RLE energy= -0.3163505204 + DE(Z)= -0.29027962 E(Z)= -92.525735177 Delta=-1.34D-07 + NORM(A)= 0.11398734D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2848571D-03 Max= 1.5101918D-02 conv= 1.00D-06. + RLE energy= -0.2922890666 + DE(Z)= -0.29027969 E(Z)= -92.525735248 Delta=-7.07D-08 + NORM(A)= 0.11435805D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.2011455D-04 Max= 6.7489534D-04 conv= 1.00D-06. + RLE energy= -0.2924763070 + DE(Z)= -0.29251110 E(Z)= -92.527966661 Delta=-2.23D-03 + NORM(A)= 0.11435238D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.4215662D-05 Max= 1.3713963D-04 conv= 1.00D-06. + RLE energy= -0.2924467203 + DE(Z)= -0.29244796 E(Z)= -92.527903514 Delta= 6.31D-05 + NORM(A)= 0.11435044D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 5.7212476D-06 Max= 6.9071795D-05 conv= 1.00D-06. + RLE energy= -0.2924407601 + DE(Z)= -0.29244411 E(Z)= -92.527899671 Delta= 3.84D-06 + NORM(A)= 0.11435563D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.9545731D-06 Max= 4.0619190D-05 conv= 1.00D-06. + RLE energy= -0.2924431162 + DE(Z)= -0.29244215 E(Z)= -92.527897712 Delta= 1.96D-06 + NORM(A)= 0.11435937D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 2.0155266D-06 Max= 1.8463694D-05 conv= 1.00D-06. + RLE energy= -0.2924437827 + DE(Z)= -0.29244237 E(Z)= -92.527897925 Delta=-2.13D-07 + NORM(A)= 0.11436185D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 9.0325661D-07 Max= 7.2134758D-06 conv= 1.00D-06. + RLE energy= -0.2924445784 + DE(Z)= -0.29244393 E(Z)= -92.527899484 Delta=-1.56D-06 + NORM(A)= 0.11436285D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 5.0240391D-07 Max= 4.1276670D-06 conv= 1.00D-06. + RLE energy= -0.2924434633 + DE(Z)= -0.29244404 E(Z)= -92.527899596 Delta=-1.13D-07 + NORM(A)= 0.11436259D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 2.3500049D-07 Max= 1.3342935D-06 conv= 1.00D-06. + RLE energy= -0.2924432431 + DE(Z)= -0.29244347 E(Z)= -92.527899033 Delta= 5.63D-07 + NORM(A)= 0.11436259D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.5400964D-07 Max= 1.1906833D-06 conv= 1.00D-06. + RLE energy= -0.2924429452 + DE(Z)= -0.29244309 E(Z)= -92.527898646 Delta= 3.87D-07 + NORM(A)= 0.11436247D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 4.0481199D-08 Max= 1.9837324D-07 conv= 1.00D-06. + RLE energy= -0.2924428855 + DE(Z)= -0.29244295 E(Z)= -92.527898513 Delta= 1.32D-07 + NORM(A)= 0.11436247D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 3.2457692D-08 Max= 3.2559985D-07 conv= 1.00D-06. + RLE energy= -0.2924428834 + DE(Z)= -0.29244291 E(Z)= -92.527898466 Delta= 4.76D-08 + NORM(A)= 0.11436248D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + A-vector RMS= 1.7450401D-08 Max= 8.9275678D-08 conv= 1.00D-06. + RLE energy= -0.2924429045 + DE(Z)= -0.29244290 E(Z)= -92.527898456 Delta= 9.46D-09 + NORM(A)= 0.11436250D+01 + CI/CC converged in 17 iterations to DelEn= 9.46D-09 Conv= 1.00D-08 ErrA1= 1.75D-08 Conv= 1.00D-06 + Z-amplitudes converged. + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 0.68082 0.71400 -92.262817 -92.538657 -92.540711 + s+1,s+2 0.75035 0.74990 -92.259399 -92.535358 -92.537573 + s+1 to s+3 0.75000 0.75000 -92.259434 -92.535386 -92.537590 + s+1 to s+4 0.75000 0.75000 -92.259434 -92.535386 -92.537590 + + Discarding MO integrals. + Leave Link 913 at Tue Feb 6 19:12:40 2018, MaxMem= 104857600 cpu: 153.1 elap: 19.2 + (Enter /home/suhwan/g16/l1111.exe) + Unit 1 TFree= 7978087 TCopy= 920571. + Selected functions: + Compute CCSD 2PDM. + IO1PDM= 0 IOW= 0 IO2PDM= 0. + MDV= 104857600. + Frozen-core window: NFC= 2 NFV= 0. + Leave Link 1111 at Tue Feb 6 19:13:39 2018, MaxMem= 104857600 cpu: 469.8 elap: 58.7 + (Enter /home/suhwan/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + Computing CCSD/QCISD derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Electric field/nuclear overlap derivatives assumed to be zero. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 and R2 ints in memory in canonical form, NReq=22225918. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 104857600 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + LinEq1: Iter= 0 NonCon= 1 RMS=5.96D-03 Max=1.16D-01 NDo= 1 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-03 Max=2.11D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=1.34D-03 Max=1.64D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=4.86D-04 Max=5.14D-03 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-04 Max=1.50D-03 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=3.45D-05 Max=3.29D-04 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=4.86D-06 Max=4.49D-05 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=6.28D-07 Max=5.12D-06 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=9.65D-08 Max=8.46D-07 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.53D-07 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=2.08D-09 Max=2.01D-08 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=2.28D-10 Max=2.10D-09 NDo= 1 + LinEq1: Iter= 12 NonCon= 0 RMS=3.15D-11 Max=3.15D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Tue Feb 6 19:13:40 2018, MaxMem= 104857600 cpu: 6.3 elap: 1.2 + (Enter /home/suhwan/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the QCI/CC density. + + ********************************************************************** + + Alpha Natural Orbital Coefficients: + 1 2 3 4 5 + Eigenvalues -- 1.00001 1.00000 0.98921 0.98212 0.97705 + 1 1 C 1S -0.47300 0.85942 -0.13820 -0.00219 0.14048 + 2 2S 0.00569 -0.01212 0.34601 0.03971 -0.41450 + 3 3S -0.01928 0.03567 0.08547 0.00846 -0.10674 + 4 4S -0.00944 0.00453 0.18130 0.12096 -0.27488 + 5 5S -0.00203 0.00216 0.02541 -0.02934 -0.00391 + 6 6PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 + 7 6PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + 8 6PZ -0.00048 0.00036 0.05115 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14F+3 -0.00000 0.00000 + 92 14F-3 0.00000 -0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.406845 0.496995 + 2 N 0.496995 6.599165 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.815683 0.092282 + 2 N 0.092282 -0.000247 + Mulliken charges and spin densities: + 1 2 + 1 C 0.096160 0.907965 + 2 N -0.096160 0.092035 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.096160 0.907965 + 2 N -0.096160 0.092035 + Electronic spatial extent (au): = 93.2049 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5557 Tot= 1.5557 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.0436 YY= -11.0436 ZZ= -13.6578 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8714 YY= 0.8714 ZZ= -1.7428 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -38.4024 XYY= 0.0000 + XXY= 0.0000 XXZ= -11.4236 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -11.4236 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.2696 YYYY= -11.2696 ZZZZ= -111.7921 XXXY= -0.0000 + XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= -0.0000 XXYY= -3.7565 XXZZ= -19.1199 YYZZ= -19.1199 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.892260443634D+01 E-N=-2.542571791686D+02 KE= 9.245916044908D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.54756 615.56351 219.64837 205.32988 + 2 N(14) -0.05579 -18.02760 -6.43270 -6.01336 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.384230 -0.384230 0.768460 + 2 Atom -0.509895 -0.509895 1.019791 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3842 -51.560 -18.398 -17.199 0.9463 0.3234 -0.0000 + 1 C(13) Bbb -0.3842 -51.560 -18.398 -17.199 -0.3234 0.9463 -0.0000 + Bcc 0.7685 103.120 36.796 34.397 0.0000 0.0000 1.0000 + + Baa -0.5099 -19.666 -7.017 -6.560 0.8825 -0.4703 0.0000 + 2 N(14) Bbb -0.5099 -19.666 -7.017 -6.560 0.4703 0.8825 -0.0000 + Bcc 1.0198 39.331 14.034 13.119 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 6 19:13:40 2018, MaxMem= 104857600 cpu: 1.9 elap: 0.3 + (Enter /home/suhwan/g16/l9999.exe) + 1\1\GINC-COB00\SP\UCCSD-FC\Aug-CC-pVTZ\C1N1(2)\SUHWAN\06-Feb-2018\0\\# + p #ccsd/aug-cc-pvtz density nosymm scf=tight out=wfn\\Title Card Requi + red\\0,2\C,0,0.,0.,0.4127277\N,0,0.,0.,1.5872723\\Version=ES64L-G16Rev + A.03\HF=-92.2354556\MP2=-92.5137365\MP3=-92.5207041\MP4D=-92.5282951\M + P4DQ=-92.5215471\PUHF=-92.2628174\PMP2-0=-92.5386574\PMP3-0=-92.540710 + 8\MP4SDQ=-92.5318253\CCSD=-92.5518085\S2=1.168019\S2-1=1.081093\S2A=0. + 863629\RMSD=3.493e-09\Dipole=0.,0.,-0.6120759\Quadrupole=0.6478602,0.6 + 478602,-1.2957204,0.,0.,0.\PG=C*V [C*(C1N1)]\\@ + + Writing a WFN file to "ccsd.wfn" + + + IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, + YOU'LL GET A BAD BOY AND A GOOD PIG. + Job cpu time: 0 days 0 hours 10 minutes 54.0 seconds. + Elapsed time: 0 days 0 hours 1 minutes 22.9 seconds. + File lengths (MBytes): RWF= 1422 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Tue Feb 6 19:13:41 2018. + Initial command: + /home/suhwan/g16/l1.exe "/home/suhwan/gas_scr/Gau-107920.inp" -scrdir="/home/suhwan/gas_scr/" + Entering Link 1 = /home/suhwan/g16/l1.exe PID= 108109. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-Feb-2018 + ****************************************** + %Chk=ccsd.chk + ---------------------------------------------------------------------- + #p Guess=(Save,Only,NaturalOrbitals) Geom=AllCheck ChkBasis Density=(C + heck,current) nosymm + ---------------------------------------------------------------------- + Warning! Basis set taken from checkpoint file. + 1/29=7,38=1,172=1/1; + 2/12=2,15=1,40=1/2; + 3/5=7,6=2,11=9,14=-4,25=1,30=1,67=1,89=1/1,2,3; + 4/5=8/1; + 6/7=3,22=-11,28=1/1; + 99/5=5/99; + Leave Link 1 at Tue Feb 6 19:13:41 2018, MaxMem= 0 cpu: 0.0 elap: 0.0 + (Enter /home/suhwan/g16/l101.exe) + Structure from the checkpoint file: "ccsd.chk" + ------------------- + Title Card Required + ------------------- + Charge = 0 Multiplicity = 2 + Z-Matrix found in chk file. + C,0,0.,0.,0.4127277 + N,0,0.,0.,1.5872723 + Recover connectivity data from disk. + ITRead= 0 0 + MicOpt= -1 -1 + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 3.6000000 4.5500000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /home/suhwan/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.412728 + 2 7 0 0.000000 0.000000 1.587272 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Rotational constants (GHZ): 0.0000000 56.6889270 56.6889270 + Leave Link 202 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /home/suhwan/g16/l301.exe) + Basis read from chk: "ccsd.chk" (5D, 7F) + No pseudopotential information found on chk file. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 18.9226044363 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + No density basis found on file 20724. + Leave Link 301 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.1 + (Enter /home/suhwan/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 2.56D-04 NBF= 92 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 + Leave Link 302 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.2 elap: 0.2 + (Enter /home/suhwan/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/suhwan/g16/l401.exe) + Initial guess from the checkpoint file: "ccsd.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess natural orbitals from previous density. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue Feb 6 19:13:41 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /home/suhwan/g16/l601.exe) + Using densities on the checkpoint file. + + ********************************************************************** + + Population analysis using the QCI/CC density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -15.60662 -11.35883 -1.24226 -0.74303 -0.56737 + Alpha occ. eigenvalues -- -0.51952 -0.51952 + Alpha virt. eigenvalues -- 0.06790 0.07320 0.07969 0.07969 0.12990 + Alpha virt. eigenvalues -- 0.12990 0.15505 0.20361 0.20361 0.25600 + Alpha virt. eigenvalues -- 0.28889 0.28889 0.35462 0.40443 0.40443 + Alpha virt. eigenvalues -- 0.46237 0.46237 0.46746 0.53817 0.55931 + Alpha virt. eigenvalues -- 0.55931 0.65749 0.65749 0.70189 0.92861 + Alpha virt. eigenvalues -- 0.98648 0.98648 1.03174 1.03174 1.06522 + Alpha virt. eigenvalues -- 1.06522 1.10221 1.10221 1.12154 1.20737 + Alpha virt. eigenvalues -- 1.20737 1.23474 1.34514 1.43349 1.43349 + Alpha virt. eigenvalues -- 1.64207 1.64207 1.68183 1.68183 1.86830 + Alpha virt. eigenvalues -- 1.86988 1.86988 2.09312 2.09312 2.10736 + Alpha virt. eigenvalues -- 2.10736 2.21891 2.49539 2.78160 2.78160 + Alpha virt. eigenvalues -- 3.25862 3.33860 3.33860 3.40216 3.40216 + Alpha virt. eigenvalues -- 3.41364 3.41364 3.54309 3.54309 3.63891 + Alpha virt. eigenvalues -- 3.65157 3.65157 3.67528 4.44179 4.44179 + Alpha virt. eigenvalues -- 4.55557 4.96762 4.96762 5.18928 5.18928 + Alpha virt. eigenvalues -- 5.35788 5.35788 5.55194 5.55194 5.96449 + Alpha virt. eigenvalues -- 5.97473 5.97473 6.08049 11.05816 15.44966 + Beta occ. eigenvalues -- -15.63229 -11.30323 -1.25467 -0.62179 -0.53851 + Beta occ. eigenvalues -- -0.53851 + Beta virt. eigenvalues -- -0.03810 0.07322 0.07527 0.07527 0.10091 + Beta virt. eigenvalues -- 0.15676 0.15676 0.16323 0.21621 0.21621 + Beta virt. eigenvalues -- 0.26119 0.29859 0.29859 0.36808 0.39870 + Beta virt. eigenvalues -- 0.39870 0.49412 0.49412 0.51015 0.54763 + Beta virt. eigenvalues -- 0.54996 0.54996 0.68352 0.68352 0.76753 + Beta virt. eigenvalues -- 0.98381 1.00632 1.00632 1.04874 1.04874 + Beta virt. eigenvalues -- 1.08008 1.08008 1.12435 1.14373 1.14373 + Beta virt. eigenvalues -- 1.21269 1.21269 1.24902 1.36100 1.43928 + Beta virt. eigenvalues -- 1.43928 1.63123 1.63123 1.64662 1.64662 + Beta virt. eigenvalues -- 1.87662 1.87662 1.88168 2.09250 2.09250 + Beta virt. eigenvalues -- 2.11570 2.11570 2.25423 2.54734 2.80710 + Beta virt. eigenvalues -- 2.80710 3.32974 3.41657 3.41657 3.45200 + Beta virt. eigenvalues -- 3.45200 3.50031 3.50031 3.59364 3.59364 + Beta virt. eigenvalues -- 3.63806 3.63806 3.64630 3.71857 4.43826 + Beta virt. eigenvalues -- 4.43826 4.55828 4.92486 4.92486 5.13328 + Beta virt. eigenvalues -- 5.13328 5.32429 5.32429 5.52532 5.52532 + Beta virt. eigenvalues -- 5.96601 5.97727 5.97727 6.08822 11.07851 + Beta virt. eigenvalues -- 15.44993 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.60662 -11.35883 -1.24226 -0.74303 -0.56737 + 1 1 C 1S 0.00020 0.97804 -0.15432 -0.14464 0.01422 + 2 2S 0.00069 -0.00578 0.36758 0.41382 -0.02782 + 3 3S 0.00068 0.04274 0.08814 0.10455 -0.00768 + 4 4S -0.00431 0.01503 0.15303 0.26634 0.03401 + 5 5S -0.00029 0.00371 0.02804 -0.02075 -0.03087 + 6 6PX 0.00000 0.00000 -0.00000 0.00000 0.00000 + 7 6PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + 8 6PZ 0.00052 -0.00124 0.11956 -0.21352 -0.20397 + 9 7PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00000 + 11 7PZ -0.00013 0.00413 0.10687 -0.30383 -0.26212 + 12 8PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00000 + 14 8PZ -0.00265 0.00574 0.00836 -0.08815 -0.09304 + 15 9PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00000 + 17 9PZ 0.00001 0.00092 -0.00048 0.00264 -0.00384 + 18 10D 0 -0.00021 0.00103 0.02233 -0.00097 -0.01176 + 19 10D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 + 20 10D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 21 10D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 + 22 10D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00031 0.00170 0.00306 0.00713 0.00325 + 24 11D+1 0.00000 -0.00000 0.00000 -0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 + 26 11D+2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 + 27 11D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + 28 12D 0 -0.00057 0.00119 -0.01133 0.01226 0.00580 + 29 12D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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6 O 1.922473 1.437148 + 7 V 1.009776 1.601323 + 8 V 0.066218 2.427251 + 9 V 0.066218 2.427251 + 10 V 0.018564 4.293310 + 11 V 0.011339 3.437097 + 12 V 0.007792 2.596369 + 13 V 0.007400 1.871818 + 14 V 0.007400 1.871818 + 15 V 0.007128 2.251868 + 16 V 0.007128 2.251868 + 17 V 0.004524 2.574502 + 18 V 0.004265 2.852605 + 19 V 0.004265 2.852605 + 20 V 0.002016 2.911149 + 21 V 0.002016 2.911149 + 22 V 0.001915 3.658021 + 23 V 0.001915 3.658021 + 24 V 0.001608 4.759386 + 25 V 0.000987 4.742791 + 26 V 0.000575 4.563299 + 27 V 0.000575 4.563299 + 28 V 0.000550 3.604690 + 29 V 0.000550 3.604690 + 30 V 0.000513 5.973566 + 31 V 0.000507 4.283888 + 32 V 0.000507 4.283888 + 33 V 0.000459 4.187307 + 34 V 0.000425 3.119469 + 35 V 0.000425 3.119469 + 36 V 0.000405 4.827895 + 37 V 0.000405 4.827895 + 38 V 0.000303 3.913376 + 39 V 0.000303 3.913376 + 40 V 0.000253 3.429152 + 41 V 0.000253 3.429152 + 42 V 0.000241 5.640564 + 43 V 0.000197 8.474552 + 44 V 0.000178 4.189906 + 45 V 0.000178 4.189906 + 46 V 0.000157 5.678178 + 47 V 0.000150 4.583568 + 48 V 0.000150 4.583568 + 49 V 0.000111 5.449914 + 50 V 0.000101 5.233840 + 51 V 0.000101 5.233840 + 52 V 0.000080 4.467819 + 53 V 0.000080 4.467819 + 54 V 0.000065 4.505473 + 55 V 0.000065 4.505473 + 56 V 0.000039 4.039174 + 57 V 0.000038 3.412019 + 58 V 0.000038 3.412019 + 59 V 0.000034 3.153409 + 60 V 0.000034 3.153409 + 61 V 0.000032 2.989553 + 62 V 0.000032 2.989553 + 63 V 0.000027 4.678624 + 64 V 0.000024 2.574669 + 65 V 0.000024 2.574669 + 66 V 0.000022 1.604054 + 67 V 0.000022 1.604054 + 68 V 0.000022 3.973083 + 69 V 0.000015 3.433388 + 70 V 0.000015 3.433388 + 71 V 0.000013 2.509960 + 72 V 0.000013 2.509960 + 73 V 0.000012 4.847169 + 74 V 0.000009 2.008617 + 75 V 0.000009 2.008617 + 76 V 0.000008 4.932577 + 77 V 0.000008 24.218098 + 78 V 0.000008 1.928152 + 79 V 0.000008 1.928152 + 80 V 0.000004 1.339934 + 81 V 0.000004 1.339934 + 82 V 0.000003 17.906874 + 83 V 0.000003 7.132394 + 84 V 0.000002 0.985642 + 85 V 0.000002 0.985642 + 86 V 0.000000 1.261591 + 87 V 0.000000 0.489490 + 88 V 0.000000 0.489490 + 89 V 0.000000 0.280162 + 90 V 0.000000 0.209273 + 91 V -0.000001 0.160208 + 92 V -0.000001 0.160208 + Total kinetic energy from orbitals= 9.220165710399D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.54756 615.56351 219.64837 205.32988 + 2 N(14) -0.05579 -18.02760 -6.43270 -6.01336 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.384230 -0.384230 0.768460 + 2 Atom -0.509895 -0.509895 1.019791 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3842 -51.560 -18.398 -17.199 0.9466 0.3225 -0.0000 + 1 C(13) Bbb -0.3842 -51.560 -18.398 -17.199 -0.3225 0.9466 -0.0000 + Bcc 0.7685 103.120 36.796 34.397 0.0000 0.0000 1.0000 + + Baa -0.5099 -19.666 -7.017 -6.560 0.8717 -0.4900 0.0000 + 2 N(14) Bbb -0.5099 -19.666 -7.017 -6.560 0.4900 0.8717 -0.0000 + Bcc 1.0198 39.331 14.034 13.119 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 6 19:13:42 2018, MaxMem= 104857600 cpu: 0.2 elap: 0.2 + (Enter /home/suhwan/g16/l9999.exe) + + This type of calculation cannot be archived. + + + GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE + ABOUT THINGS THAT MATTER + + -- MAX BEERBOHM + Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 0.9 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Tue Feb 6 19:13:42 2018. diff --git a/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/molpro.txt b/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/molpro.txt new file mode 100644 index 0000000..e05cb94 --- /dev/null +++ b/CN/X/r=2.2196_Bohr/aug-cc-pV3Z-NR/molpro.txt @@ -0,0 +1,1567 @@ + + Primary working directories : . + Secondary working directories : . + Wavefunction directory : /home/dattani/wfu/ + Main file repository : /home/dattani/Li2_old/CN/fc/./ + + SHA1 : c51528690e241e4bfddaa1efad45229768b24895 + NAME : 2012.1.15 + ARCHNAME : Linux/x86_64 + FC : /usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/bin/intel64/ifort + FCVERSION : 14.0.2 + BLASLIB : -L/usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : fkfmpg + + Nodes nprocs + alnode147 1 + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,CN + geometry={C;N,C,2.2196} + gthresh,oneint=1e-18,twoint=1e-18 !,THROVL=1e-11,THRORTH=2.d-6 + THRESH,ENERGY=1d-16 + + basis = aug-cc-pVTZ + + memory 5880, M + + print basis,orbitals=2,civector + + wf,charge=0,spin=1 + core + + rhf + {rcisd;maxit,9999} + {rccsd(t);maxit,9999} + {uccsd(t);maxit,9999} + casscf + {fciqmc} + + Variables initialized (781), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.01 sec, 516 directives. + Default parameters read. Elapsed time= 0.31 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked Oct 10 2014 10:48:57 + + + ********************************************************************************************************************************** + LABEL * + Linux-3.0.101-68-default/alnode147(x86_64) 64 bit serial version DATE: 07-Feb-18 TIME: 08:22:38 + ********************************************************************************************************************************** + + SHA1: c51528690e241e4bfddaa1efad45229768b24895 + ********************************************************************************************************************************** + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 + + + + THRESHOLDS: + + ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 + ENERGY = 1.00D-16 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 + ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 + OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 + THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 + THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 + THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 + THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 + THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 + THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 + + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = AUG-CC-PVTZ + + + Variable memory set to 5880000000 words, buffer space 230000 words + + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S aug-cc-pVTZ selected for orbital group 1 + Library entry C P aug-cc-pVTZ selected for orbital group 1 + Library entry C D aug-cc-pVTZ selected for orbital group 1 + Library entry C F aug-cc-pVTZ selected for orbital group 1 + Library entry N S aug-cc-pVTZ selected for orbital group 2 + Library entry N P aug-cc-pVTZ selected for orbital group 2 + Library entry N D aug-cc-pVTZ selected for orbital group 2 + Library entry N F aug-cc-pVTZ selected for orbital group 2 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + Orientation using atomic masses + Molecule type: Linear + Symmetry elements: X,Y + Rotational constants: 56.6525417 56.6525417 0.0000000 GHz (calculated with average atomic masses) + + Point group C2v + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 0.000000000 0.000000000 -1.194927735 + 2 N 7.00 0.000000000 0.000000000 1.024672265 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.219600000 + ( 1.174561733) + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A1 1 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000 + 2.1 A1 1235.000000 0.004108 -0.000878 0.000000 0.000000 + 3.1 A1 280.800000 0.021087 -0.004540 0.000000 0.000000 + 4.1 A1 79.270000 0.081853 -0.018133 0.000000 0.000000 + 25.590000 0.234817 -0.055760 0.000000 0.000000 + 8.997000 0.434401 -0.126895 0.000000 0.000000 + 3.319000 0.346129 -0.170352 0.000000 0.000000 + 0.905900 0.039378 0.140382 1.000000 0.000000 + 0.364300 -0.008983 0.598684 0.000000 0.000000 + 0.128500 0.002385 0.395389 0.000000 1.000000 + 5.1 A1 1 1s 0.044020 1.000000 + 6.1 A1 1 2pz 18.710000 0.014031 0.000000 0.000000 + 7.1 A1 4.133000 0.086866 0.000000 0.000000 + 8.1 A1 1.200000 0.290216 0.000000 0.000000 + 0.382700 0.501008 1.000000 0.000000 + 0.120900 0.343406 0.000000 1.000000 + 9.1 A1 1 2pz 0.035690 1.000000 + 10.1 A1 1 3d0 1.097000 1.000000 + 11.1 A1 1 3d2+ 1.097000 1.000000 + 12.1 A1 1 3d0 0.318000 1.000000 + 13.1 A1 1 3d2+ 0.318000 1.000000 + 14.1 A1 1 3d0 0.100000 1.000000 + 15.1 A1 1 3d2+ 0.100000 1.000000 + 16.1 A1 1 4f0 0.761000 1.000000 + 17.1 A1 1 4f2+ 0.761000 1.000000 + 18.1 A1 1 4f0 0.268000 1.000000 + 19.1 A1 1 4f2+ 0.268000 1.000000 + 20.1 A1 2 1s 11420.000000 0.000523 -0.000115 0.000000 0.000000 + 21.1 A1 1712.000000 0.004045 -0.000895 0.000000 0.000000 + 22.1 A1 389.300000 0.020775 -0.004624 0.000000 0.000000 + 23.1 A1 110.000000 0.080727 -0.018528 0.000000 0.000000 + 35.570000 0.233074 -0.057339 0.000000 0.000000 + 12.540000 0.433501 -0.132076 0.000000 0.000000 + 4.644000 0.347472 -0.172510 0.000000 0.000000 + 1.293000 0.041262 0.151814 1.000000 0.000000 + 0.511800 -0.008508 0.599944 0.000000 0.000000 + 0.178700 0.002384 0.387462 0.000000 1.000000 + 24.1 A1 2 1s 0.057600 1.000000 + 25.1 A1 2 2pz 26.630000 0.014670 0.000000 0.000000 + 26.1 A1 5.948000 0.091764 0.000000 0.000000 + 27.1 A1 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 28.1 A1 2 2pz 0.049100 1.000000 + 29.1 A1 2 3d0 1.654000 1.000000 + 30.1 A1 2 3d2+ 1.654000 1.000000 + 31.1 A1 2 3d0 0.469000 1.000000 + 32.1 A1 2 3d2+ 0.469000 1.000000 + 33.1 A1 2 3d0 0.151000 1.000000 + 34.1 A1 2 3d2+ 0.151000 1.000000 + 35.1 A1 2 4f0 1.093000 1.000000 + 36.1 A1 2 4f2+ 1.093000 1.000000 + 37.1 A1 2 4f0 0.364000 1.000000 + 38.1 A1 2 4f2+ 0.364000 1.000000 + 1.2 B1 1 2px 18.710000 0.014031 0.000000 0.000000 + 2.2 B1 4.133000 0.086866 0.000000 0.000000 + 3.2 B1 1.200000 0.290216 0.000000 0.000000 + 0.382700 0.501008 1.000000 0.000000 + 0.120900 0.343406 0.000000 1.000000 + 4.2 B1 1 2px 0.035690 1.000000 + 5.2 B1 1 3d1+ 1.097000 1.000000 + 6.2 B1 1 3d1+ 0.318000 1.000000 + 7.2 B1 1 3d1+ 0.100000 1.000000 + 8.2 B1 1 4f1+ 0.761000 1.000000 + 9.2 B1 1 4f3+ 0.761000 1.000000 + 10.2 B1 1 4f1+ 0.268000 1.000000 + 11.2 B1 1 4f3+ 0.268000 1.000000 + 12.2 B1 2 2px 26.630000 0.014670 0.000000 0.000000 + 13.2 B1 5.948000 0.091764 0.000000 0.000000 + 14.2 B1 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 15.2 B1 2 2px 0.049100 1.000000 + 16.2 B1 2 3d1+ 1.654000 1.000000 + 17.2 B1 2 3d1+ 0.469000 1.000000 + 18.2 B1 2 3d1+ 0.151000 1.000000 + 19.2 B1 2 4f1+ 1.093000 1.000000 + 20.2 B1 2 4f3+ 1.093000 1.000000 + 21.2 B1 2 4f1+ 0.364000 1.000000 + 22.2 B1 2 4f3+ 0.364000 1.000000 + 1.3 B2 1 2py 18.710000 0.014031 0.000000 0.000000 + 2.3 B2 4.133000 0.086866 0.000000 0.000000 + 3.3 B2 1.200000 0.290216 0.000000 0.000000 + 0.382700 0.501008 1.000000 0.000000 + 0.120900 0.343406 0.000000 1.000000 + 4.3 B2 1 2py 0.035690 1.000000 + 5.3 B2 1 3d1- 1.097000 1.000000 + 6.3 B2 1 3d1- 0.318000 1.000000 + 7.3 B2 1 3d1- 0.100000 1.000000 + 8.3 B2 1 4f1- 0.761000 1.000000 + 9.3 B2 1 4f3- 0.761000 1.000000 + 10.3 B2 1 4f1- 0.268000 1.000000 + 11.3 B2 1 4f3- 0.268000 1.000000 + 12.3 B2 2 2py 26.630000 0.014670 0.000000 0.000000 + 13.3 B2 5.948000 0.091764 0.000000 0.000000 + 14.3 B2 1.742000 0.298683 0.000000 0.000000 + 0.555000 0.498487 1.000000 0.000000 + 0.172500 0.337023 0.000000 1.000000 + 15.3 B2 2 2py 0.049100 1.000000 + 16.3 B2 2 3d1- 1.654000 1.000000 + 17.3 B2 2 3d1- 0.469000 1.000000 + 18.3 B2 2 3d1- 0.151000 1.000000 + 19.3 B2 2 4f1- 1.093000 1.000000 + 20.3 B2 2 4f3- 1.093000 1.000000 + 21.3 B2 2 4f1- 0.364000 1.000000 + 22.3 B2 2 4f3- 0.364000 1.000000 + 1.4 A2 1 3d2- 1.097000 1.000000 + 2.4 A2 1 3d2- 0.318000 1.000000 + 3.4 A2 1 3d2- 0.100000 1.000000 + 4.4 A2 1 4f2- 0.761000 1.000000 + 5.4 A2 1 4f2- 0.268000 1.000000 + 6.4 A2 2 3d2- 1.654000 1.000000 + 7.4 A2 2 3d2- 0.469000 1.000000 + 8.4 A2 2 3d2- 0.151000 1.000000 + 9.4 A2 2 4f2- 1.093000 1.000000 + 10.4 A2 2 4f2- 0.364000 1.000000 + + NUCLEAR CHARGE: 13 + NUMBER OF PRIMITIVE AOS: 134 + NUMBER OF SYMMETRY AOS: 116 + NUMBER OF CONTRACTIONS: 92 ( 38A1 + 22B1 + 22B2 + 10A2 ) + NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 ) + NUMBER OF VALENCE ORBITALS: 8 ( 4A1 + 2B1 + 2B2 + 0A2 ) + + + NUCLEAR REPULSION ENERGY 18.92232835 + + EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 + EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 + EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 + + Eigenvalues of metric + + 1 0.269E-03 0.169E-02 0.188E-02 0.284E-02 0.148E-01 0.211E-01 0.365E-01 0.577E-01 + 2 0.260E-02 0.166E-01 0.365E-01 0.473E-01 0.882E-01 0.115E+00 0.171E+00 0.243E+00 + 3 0.260E-02 0.166E-01 0.365E-01 0.473E-01 0.882E-01 0.115E+00 0.171E+00 0.243E+00 + 4 0.589E-01 0.145E+00 0.313E+00 0.445E+00 0.518E+00 0.768E+00 0.105E+01 0.174E+01 + + + Contracted 2-electron integrals neglected if value below 1.0D-18 + AO integral compression algorithm 1 Integral accuracy 1.0D-18 + + 22.282 MB (compressed) written to integral file ( 87.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2415093. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2415093 RECORD LENGTH: 524288 + + Memory used in sort: 2.97 MW + + SORT1 READ 3206032. AND WROTE 1981575. INTEGRALS IN 6 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.06 SEC + SORT2 READ 1981575. AND WROTE 2415093. INTEGRALS IN 85 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.08 SEC + + FILE SIZES: FILE 1: 30.0 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 55.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 0.71 0.59 + REAL TIME * 4.75 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 7+ 6- + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-17 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 6 2 2 0 + + Molecular orbital dump at record 2100.2 + + Initial alpha occupancy: 5 1 1 0 + Initial beta occupancy: 4 1 1 0 + Wave function symmetry: 1 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -92.17792847 101.079760 0.00000 0.00000 -1.29361 0 start + 2 0.000D+00 0.114D-01 -92.20321805 100.874711 0.00000 0.00000 -0.45589 1 diag,B + 3 0.154D-01 0.690D-02 -92.21294752 101.340575 0.00000 0.00000 -0.79210 2 diag,B + 4 0.603D-02 0.130D-02 -92.21475551 101.343225 0.00000 0.00000 -0.81057 3 diag,B + 5 0.153D-02 0.840D-03 -92.21615995 101.370222 0.00000 0.00000 -0.84222 4 diag,B + 6 0.148D-02 0.618D-03 -92.21727777 101.378759 0.00000 0.00000 -0.87224 5 diag,B + 7 0.171D-02 0.390D-03 -92.21786574 101.389401 0.00000 0.00000 -0.89966 6 fixocc + 8 0.215D-02 0.112D-03 -92.21787359 101.396722 0.00000 0.00000 -0.90588 7 diag,B + 9 0.210D-03 0.530D-04 -92.21787557 101.393695 0.00000 0.00000 -0.90493 8 diag,B + 10 0.163D-03 0.156D-04 -92.21787576 101.394016 0.00000 0.00000 -0.90496 9 orth + 11 0.350D-04 0.140D-05 -92.21787576 101.393951 0.00000 0.00000 -0.90492 9 diag,B + 12 0.449D-05 0.610D-06 -92.21787576 101.393964 0.00000 0.00000 -0.90491 9 diag,B + 13 0.164D-05 0.152D-06 -92.21787576 101.393958 0.00000 0.00000 -0.90490 9 diag,B + 14 0.314D-06 0.219D-07 -92.21787576 101.393958 0.00000 0.00000 -0.90489 9 diag,B + 15 0.670D-07 0.388D-08 -92.21787576 101.393958 0.00000 0.00000 -0.90489 9 diag,B + 16 0.992D-08 0.824D-09 -92.21787576 101.393958 0.00000 0.00000 -0.90489 9 diag,B + 17 0.345D-08 0.205D-09 -92.21787576 101.393958 0.00000 0.00000 -0.90489 9 diag,B + 18 0.133D-08 0.298D-10 -92.21787576 101.393958 0.00000 0.00000 -0.90489 0 orth + + Final alpha occupancy: 5 1 1 0 + Final beta occupancy: 4 1 1 0 + + !RHF STATE 1.1 Energy -92.217875756501 + Nuclear energy 18.92232835 + One-electron energy -161.83718308 + Two-electron energy 50.69697897 + Virial quotient -1.00301747 + !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90489384 + Dipole moment /Debye 0.00000000 0.00000000 -2.29986010 + + ELECTRON ORBITALS + ================= + + + Orb Occ Energy Couls-En Coefficients + + 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 + 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 2 1s + 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ + 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ + + 1.1 2 -15.6320 -42.7639 0.000496 0.001579 0.000371 -0.004781 -0.000299 0.001203 -0.000415 -0.002878 0.000013 -0.000143 + 0.000000 -0.000060 -0.000000 -0.000511 -0.000000 -0.000494 0.000000 0.000221 -0.000000 0.999030 + -0.002261 0.001034 0.005850 0.000324 -0.006058 0.004073 0.000596 0.000010 0.000591 -0.000000 + -0.000390 0.000000 -0.000019 0.000000 -0.000130 0.000000 0.000323 -0.000000 + + 2.1 2 -11.3563 -32.4420 0.998825 -0.001065 0.001300 0.011357 0.003198 -0.004328 0.006063 0.007562 0.000911 0.000520 + -0.000000 0.002094 0.000000 0.001525 -0.000000 0.000519 0.000000 0.000496 0.000000 -0.001292 + -0.001557 0.000060 -0.009080 -0.005646 -0.000700 0.001225 0.002096 0.000760 -0.000012 -0.000000 + -0.000038 -0.000000 0.000531 0.000000 -0.000402 -0.000000 0.000012 0.000000 + + 3.1 2 -1.2468 -9.8725 -0.018121 0.553848 -0.003086 -0.083710 0.032684 0.358757 -0.053100 -0.109353 0.000130 0.022033 + -0.000000 0.005919 0.000000 -0.011396 -0.000000 0.008054 0.000000 -0.009144 0.000000 -0.012659 + 0.740471 -0.004217 -0.176405 -0.067754 -0.282178 0.025102 0.139039 0.025033 0.014627 0.000000 + 0.012342 0.000000 -0.023751 -0.000000 -0.004444 -0.000000 0.001495 0.000000 + + 4.1 2 -0.6294 -7.7315 -0.000325 -0.522949 0.001203 0.025929 -0.022574 -0.165049 0.023474 0.030989 -0.003007 -0.010578 + 0.000000 -0.000921 0.000000 -0.001505 0.000000 -0.005591 -0.000000 0.005401 -0.000000 0.005984 + 0.578168 0.001796 0.182943 0.074298 0.680649 -0.037799 -0.091932 -0.001308 -0.012493 0.000000 + -0.011204 0.000000 0.001909 -0.000000 0.001963 -0.000000 0.000155 -0.000000 + + 5.1 + -0.6669 -6.8864 -0.010438 -0.601081 -0.000184 -0.020295 0.027088 0.806069 -0.012873 -0.151279 -0.001429 0.000634 + 0.000000 -0.019972 0.000000 -0.016249 -0.000000 0.010178 0.000000 -0.004821 -0.000000 -0.002832 + 0.078001 0.000866 -0.105638 -0.076684 -0.371388 0.031547 0.090138 0.016252 0.010340 0.000000 + 0.006012 -0.000000 -0.017205 0.000000 -0.003932 0.000000 -0.000081 0.000000 + + 6.1 0 0.0674 -2.0389 -0.006552 0.149734 0.022083 -0.842307 -3.328009 -0.145507 -0.037582 -0.935114 0.530846 0.008507 + 0.000000 -0.092168 -0.000000 -0.103965 0.000000 -0.003845 -0.000000 -0.023738 0.000000 0.003683 + 0.038498 0.004179 0.877023 2.570402 0.053603 -0.035313 -0.316523 -1.144342 0.001483 -0.000000 + 0.001444 0.000000 0.049104 -0.000000 -0.000091 0.000000 0.007046 -0.000000 + + 7.1 0 0.0730 -1.8346 0.021577 0.084199 0.001078 2.490899 5.991034 -0.003478 0.194987 1.479078 2.410047 0.000651 + -0.000000 0.090890 0.000000 0.371436 -0.000000 0.003550 -0.000000 0.023124 0.000000 -0.000227 + -0.110529 0.003793 -1.669224 -6.992553 -0.052104 0.053710 0.887416 1.140401 0.001678 -0.000000 + -0.059393 -0.000000 -0.113483 -0.000000 0.004636 -0.000000 0.008246 0.000000 + + 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ + 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ + 2 4f1+ 2 4f3+ + + 1.2 2 -0.5118 -7.4436 0.609490 -0.021532 -0.086358 -0.001707 0.021437 0.024318 -0.006964 0.008745 -0.000000 -0.000806 + -0.000000 0.650202 -0.007419 0.006765 0.022808 -0.016936 -0.034961 -0.019742 0.007083 -0.000000 + 0.003187 -0.000000 + + 2.2 0 0.0734 -2.2991 0.089609 0.025515 -0.015600 1.729727 -0.010669 -0.066368 0.070048 -0.006238 0.000000 -0.004465 + -0.000000 -0.254506 0.011735 -0.017035 -0.994679 0.002581 -0.024616 0.034545 0.000685 0.000000 + 0.004089 0.000000 + + 3.2 0 0.1314 -3.6509 -0.513412 -0.073928 -1.135842 -0.193524 0.021279 -0.104095 -0.199356 -0.008382 0.000000 -0.056483 + 0.000000 0.293235 0.036339 0.591204 1.321020 0.010331 -0.033228 -0.321283 -0.004696 0.000000 + 0.051241 -0.000000 + + 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- + 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- + 2 4f1- 2 4f3- + + 1.3 2 -0.5118 -7.4436 0.609490 -0.021532 -0.086358 -0.001707 0.021437 0.024318 -0.006964 0.008745 0.000000 -0.000806 + 0.000000 0.650202 -0.007419 0.006765 0.022808 -0.016936 -0.034961 -0.019742 0.007083 0.000000 + 0.003187 0.000000 + + 2.3 0 0.0734 -2.2991 0.089609 0.025515 -0.015600 1.729727 -0.010669 -0.066368 0.070048 -0.006238 -0.000000 -0.004465 + 0.000000 -0.254506 0.011735 -0.017035 -0.994679 0.002581 -0.024616 0.034545 0.000685 -0.000000 + 0.004089 -0.000000 + + 3.3 0 0.1314 -3.6509 -0.513412 -0.073928 -1.135842 -0.193524 0.021279 -0.104095 -0.199356 -0.008382 -0.000000 -0.056483 + -0.000000 0.293235 0.036339 0.591204 1.321020 0.010331 -0.033228 -0.321283 -0.004696 0.000000 + 0.051241 0.000000 + + 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- + + + 1.4 0 0.2920 -2.4987 0.035720 -0.074164 1.152047 -0.006205 0.045191 0.004951 0.029317 -0.178693 -0.008850 0.025722 + + 2.4 0 0.5560 -2.4054 0.016833 -0.109288 -1.005852 0.026318 -0.235510 0.033979 -0.068320 1.657532 0.019822 -0.158292 + + HOMO 1.2 -0.511786 = -13.9264eV + LUMO 6.1 0.067429 = 1.8348eV + LUMO-HOMO 0.579215 = 15.7612eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 0.37 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL RHF INT + CPU TIMES * 0.97 0.26 0.59 + REAL TIME * 5.08 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + + +1PROGRAM * CISD (Restricted open-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + Number of closed-shell orbitals: 6 ( 4 1 1 0 ) + Number of active orbitals: 1 ( 1 0 0 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 78 + Number of singly external CSFs: 390 + Number of doubly external CSFs: 122746 + Total number of CSFs: 123136 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.13 MW + + Starting RMP2 calculation + + Wavefunction is spin-projected + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12315331 -0.35585985 -92.57373561 -0.35585985 -0.00173863 0.14D-04 0.81D-03 1 1 0.04 + 2 1.12521019 -0.35776774 -92.57564350 -0.00190789 -0.00000378 0.24D-06 0.19D-05 2 2 0.05 + 3 1.12527482 -0.35780323 -92.57567899 -0.00003550 -0.00000002 0.11D-07 0.74D-08 3 3 0.05 + 4 1.12527517 -0.35780300 -92.57567876 0.00000023 -0.00000000 0.28D-09 0.37D-10 4 4 0.06 + 5 1.12527514 -0.35780299 -92.57567874 0.00000001 -0.00000000 0.75D-11 0.75D-12 5 5 0.07 + 6 1.12527516 -0.35780299 -92.57567875 -0.00000001 -0.00000000 0.12D-13 0.14D-13 6 6 0.07 + 7 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.98D-16 0.97D-16 6 1 0.08 + 8 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.88D-18 0.53D-18 6 2 0.09 + 9 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.86D-20 0.39D-20 6 3 0.10 + 10 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.53D-22 0.53D-22 6 4 0.11 + 11 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.48D-24 0.41D-24 6 5 0.13 + 12 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.14D-25 0.30D-26 6 6 0.14 + 13 1.12527516 -0.35780299 -92.57567875 0.00000000 -0.00000000 0.34D-27 0.32D-28 6 1 0.15 + + Norm of t1 vector: 0.03543713 S-energy: -0.00205493 T1 diagnostic: 0.00071013 + Norm of t2 vector: 0.35216383 P-energy: -0.35574806 + Alpha-Beta: -0.26701976 + Alpha-Alpha: -0.04804754 + Beta-Beta: -0.04068076 + + Spin contamination 0.00000000 + Reference energy -92.217875756501 + RHF-RMP2 correlation energy -0.357802993890 + !RHF-RMP2 energy -92.575678750391 + (NB above energy spin projected) + + Starting RCISD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.09539633 -0.31694723 -92.53482298 -0.31694723 -0.01783832 0.52D-02 0.45D-02 1 1 0.25 + 2 1.10566980 -0.33028933 -92.54816509 -0.01334211 -0.00171651 0.25D-03 0.67D-03 2 2 0.35 + 3 1.11058126 -0.33249951 -92.55037527 -0.00221018 -0.00035613 0.25D-03 0.79D-04 3 3 0.44 + 4 1.11341788 -0.33306315 -92.55093890 -0.00056364 -0.00007521 0.36D-04 0.22D-04 4 4 0.52 + 5 1.11601497 -0.33323357 -92.55110932 -0.00017042 -0.00000822 0.50D-05 0.17D-05 5 5 0.60 + 6 1.11657557 -0.33329315 -92.55116890 -0.00005958 -0.00000125 0.93D-06 0.20D-06 6 6 0.68 + 7 1.11673647 -0.33329848 -92.55117424 -0.00000533 -0.00000024 0.10D-06 0.75D-07 6 1 0.75 + 8 1.11677800 -0.33329920 -92.55117496 -0.00000072 -0.00000004 0.22D-07 0.13D-07 6 2 0.83 + 9 1.11680198 -0.33329934 -92.55117510 -0.00000014 -0.00000001 0.26D-08 0.23D-08 6 4 0.90 + 10 1.11680787 -0.33329938 -92.55117513 -0.00000003 -0.00000000 0.65D-09 0.32D-09 6 3 0.98 + 11 1.11681101 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.14D-09 0.92D-10 6 5 1.05 + 12 1.11680903 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.23D-10 0.17D-10 6 1 1.11 + 13 1.11680912 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.19D-11 0.90D-12 6 6 1.20 + 14 1.11680882 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.30D-12 0.11D-12 6 2 1.27 + 15 1.11680873 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.26D-13 0.10D-13 6 4 1.36 + 16 1.11680871 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.13D-14 0.20D-14 6 3 1.45 + 17 1.11680871 -0.33329938 -92.55117514 -0.00000000 -0.00000000 0.26D-15 0.20D-15 6 1 1.53 + 18 1.11680870 -0.33329938 -92.55117514 0.00000000 -0.00000000 0.19D-16 0.13D-16 6 5 1.61 + + Norm of t1 vector: 0.10113273 S-energy: -0.00258080 T1 diagnostic: 0.01726979 + Norm of t2 vector: 0.32646726 P-energy: -0.33071858 + Alpha-Beta: -0.26142586 + Alpha-Alpha: -0.03809335 + Beta-Beta: -0.03119938 + + Singles amplitudes (print threshold = 0.500E-01): + + I SYM. A A T(IA) [Beta-Beta] + + 4 1 1 0.07364596 + + Spin contamination 0.00000000 + + + Correlated core orbitals: 1.1 2.1 + Orbital energies: -15.6343 -11.3717 + + RCISD core-core energy -0.018051106038 + RCISD core-valence energy -0.012062280955 + RCISD valence correlation energy -0.303185993417 + + + RESULTS + ======= + + Reference energy -92.217875756501 + RCISD singles energy -0.002580795689 + RCISD pair energy -0.330718584737 + RCISD correlation energy -0.333299380426 + + !RHF-RCISD energy -92.551175136927 + + Program statistics: + + Available memory in ccsd: 5879999438 + Min. memory needed in ccsd: 407228 + Max. memory used in ccsd: 550952 + Max. memory used in cckext: 485198 (18 integral passes) + Max. memory used in cckint: 129616 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 0.37 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL RCISD RHF INT + CPU TIMES * 2.59 1.62 0.26 0.59 + REAL TIME * 11.55 SEC + DISK USED * 55.49 MB + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of closed-shell orbitals: 6 ( 4 1 1 0 ) + Number of active orbitals: 1 ( 1 0 0 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Memory could be reduced to 3.11 Mwords without degradation in triples + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 78 + Number of singly external CSFs: 390 + Number of doubly external CSFs: 122746 + Total number of CSFs: 123136 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.04 sec, npass= 1 Memory used: 0.34 MW + + Starting RMP2 calculation + + Wavefunction is spin-projected + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12315331 -0.35585985 -92.57373561 -0.35585985 -0.00173863 0.14D-04 0.81D-03 1 1 0.06 + 2 1.12521019 -0.35776774 -92.57564350 -0.00190789 -0.00000378 0.24D-06 0.19D-05 2 2 0.06 + 3 1.12527482 -0.35780323 -92.57567899 -0.00003550 -0.00000002 0.11D-07 0.74D-08 3 3 0.06 + 4 1.12527517 -0.35780300 -92.57567876 0.00000023 -0.00000000 0.28D-09 0.37D-10 4 4 0.07 + 5 1.12527514 -0.35780299 -92.57567874 0.00000001 -0.00000000 0.75D-11 0.75D-12 5 5 0.07 + 6 1.12527516 -0.35780299 -92.57567875 -0.00000001 -0.00000000 0.12D-13 0.14D-13 6 6 0.08 + 7 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.98D-16 0.97D-16 6 1 0.09 + 8 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.88D-18 0.53D-18 6 2 0.09 + 9 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.86D-20 0.39D-20 6 3 0.10 + 10 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.53D-22 0.53D-22 6 4 0.10 + 11 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.48D-24 0.41D-24 6 5 0.10 + 12 1.12527516 -0.35780299 -92.57567875 -0.00000000 -0.00000000 0.14D-25 0.30D-26 6 6 0.12 + 13 1.12527516 -0.35780299 -92.57567875 0.00000000 -0.00000000 0.34D-27 0.32D-28 6 1 0.12 + + Norm of t1 vector: 0.03543713 S-energy: -0.00205493 T1 diagnostic: 0.00071013 + Norm of t2 vector: 0.35216383 P-energy: -0.35574806 + Alpha-Beta: -0.26701976 + Alpha-Alpha: -0.04804754 + Beta-Beta: -0.04068076 + + Spin contamination 0.00000000 + Reference energy -92.217875756501 + RHF-RMP2 correlation energy -0.357802993890 + !RHF-RMP2 energy -92.575678750391 + (NB above energy spin projected) + + Starting RCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11687497 -0.34246338 -92.56033914 -0.34246338 -0.01448750 0.53D-02 0.27D-02 1 1 0.23 + 2 1.13310349 -0.35445248 -92.57232824 -0.01198910 -0.00232987 0.58D-03 0.86D-03 2 2 0.34 + 3 1.14708726 -0.35794947 -92.57582523 -0.00349699 -0.00067549 0.56D-03 0.12D-03 3 3 0.46 + 4 1.15910813 -0.36019599 -92.57807175 -0.00224652 -0.00023863 0.18D-03 0.47D-04 4 4 0.57 + 5 1.17064532 -0.36148545 -92.57936121 -0.00128946 -0.00009511 0.98D-04 0.97D-05 5 5 0.68 + 6 1.18086730 -0.36217840 -92.58005416 -0.00069295 -0.00002827 0.23D-04 0.56D-05 6 6 0.79 + 7 1.18770437 -0.36249817 -92.58037393 -0.00031977 -0.00000538 0.28D-05 0.15D-05 6 2 0.90 + 8 1.18974618 -0.36257097 -92.58044673 -0.00007280 -0.00000099 0.51D-06 0.27D-06 6 1 1.01 + 9 1.19057970 -0.36261711 -92.58049286 -0.00004614 -0.00000020 0.80D-07 0.57D-07 6 3 1.12 + 10 1.19042958 -0.36259506 -92.58047082 0.00002204 -0.00000003 0.14D-07 0.10D-07 6 4 1.23 + 11 1.19057888 -0.36259911 -92.58047487 -0.00000404 -0.00000000 0.21D-08 0.94D-09 6 5 1.35 + 12 1.19054500 -0.36259623 -92.58047198 0.00000288 -0.00000000 0.18D-09 0.15D-09 6 6 1.46 + 13 1.19053967 -0.36259561 -92.58047136 0.00000062 -0.00000000 0.86D-10 0.13D-10 6 2 1.58 + 14 1.19052739 -0.36259481 -92.58047057 0.00000079 -0.00000000 0.67D-11 0.83D-12 6 1 1.69 + 15 1.19052345 -0.36259453 -92.58047028 0.00000029 -0.00000000 0.37D-12 0.16D-12 6 3 1.80 + 16 1.19052254 -0.36259443 -92.58047019 0.00000009 -0.00000000 0.33D-13 0.38D-13 6 4 1.92 + 17 1.19052224 -0.36259440 -92.58047015 0.00000004 -0.00000000 0.69D-14 0.53D-14 6 5 2.03 + 18 1.19052234 -0.36259440 -92.58047016 -0.00000000 -0.00000000 0.10D-14 0.34D-15 6 6 2.14 + 19 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.14D-15 0.82D-16 6 2 2.26 + 20 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.35D-16 0.22D-16 6 1 2.36 + 21 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.32D-17 0.30D-17 6 3 2.48 + 22 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.37D-19 0.63D-19 6 6 2.59 + 23 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.25D-19 0.77D-20 6 4 2.71 + 24 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.11D-20 0.14D-20 6 5 2.82 + 25 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.75D-22 0.11D-21 6 2 2.93 + 26 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.25D-22 0.60D-23 6 1 3.04 + 27 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.94D-23 0.31D-23 6 3 3.16 + 28 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.27D-23 0.73D-24 6 6 3.27 + 29 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.19D-23 0.49D-24 6 4 3.39 + 30 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.21D-23 0.55D-24 6 5 3.50 + 31 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.17D-23 0.32D-24 6 2 3.61 + 32 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.94D-24 0.19D-24 6 1 3.72 + 33 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.61D-24 0.14D-24 6 5 3.84 + 34 1.19052230 -0.36259440 -92.58047015 -0.00000000 -0.00000000 0.52D-24 0.12D-24 6 3 3.96 + 35 1.19052230 -0.36259440 -92.58047015 0.00000000 -0.00000000 0.52D-24 0.12D-24 6 4 4.08 + + Norm of t1 vector: 0.21973964 S-energy: -0.00337821 T1 diagnostic: 0.04104169 + D1 diagnostic: 0.13963621 + Norm of t2 vector: 0.37714293 P-energy: -0.35921618 + Alpha-Beta: -0.28488648 + Alpha-Alpha: -0.03996104 + Beta-Beta: -0.03436867 + + Singles amplitudes (print threshold = 0.500E-01): + + I SYM. A A T(IA) [Beta-Beta] + + 4 1 1 0.19726353 + + Spin contamination 0.00000000 + + Memory could be reduced to 3.26 Mwords without degradation in triples + + + Correlated core orbitals: 1.1 2.1 + Orbital energies: -15.6343 -11.3717 + + RCCSD core-core energy -0.018160318550 + RCCSD core-valence energy -0.012204338466 + RCCSD valence correlation energy -0.332229740635 + + + RESULTS + ======= + + Reference energy -92.217875756501 + RCCSD singles energy -0.003378214674 + RCCSD pair energy -0.359216182977 + RCCSD correlation energy -0.362594397651 + Triples (T) contribution -0.021133245343 + Total correlation energy -0.383727642993 + + RHF-RCCSD energy -92.580470154152 + RHF-RCCSD[T] energy -92.604898985646 + RHF-RCCSD-T energy -92.600753723542 + !RHF-RCCSD(T) energy -92.601603399494 + + Program statistics: + + Available memory in ccsd: 5879999438 + Min. memory needed in ccsd: 407228 + Max. memory used in ccsd: 550952 + Max. memory used in cckext: 485198 (35 integral passes) + Max. memory used in cckint: 337882 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 0.37 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL RCCSD(T) RCISD RHF INT + CPU TIMES * 8.00 5.41 1.62 0.26 0.59 + REAL TIME * 17.99 SEC + DISK USED * 76.32 MB + ********************************************************************************************************************************** + + +1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-16 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of closed-shell orbitals: 6 ( 4 1 1 0 ) + Number of active orbitals: 1 ( 1 0 0 0 ) + Number of external orbitals: 85 ( 33 21 21 10 ) + + Memory could be reduced to 3.11 Mwords without degradation in triples + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 78 + Number of singly external CSFs: 390 + Number of doubly external CSFs: 122746 + Total number of CSFs: 123136 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 0.06 sec, npass= 1 Memory used: 0.34 MW + + Starting RMP2 calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12381334 -0.35608261 -92.57395836 -0.35608261 -0.00184077 0.42D-04 0.84D-03 1 1 0.07 + 2 1.12608833 -0.35811249 -92.57598825 -0.00202989 -0.00000613 0.82D-06 0.29D-05 2 2 0.08 + 3 1.12618348 -0.35816141 -92.57603717 -0.00004892 -0.00000005 0.32D-07 0.16D-07 3 3 0.08 + 4 1.12618543 -0.35816152 -92.57603728 -0.00000011 -0.00000000 0.10D-08 0.81D-10 4 4 0.08 + 5 1.12618555 -0.35816156 -92.57603732 -0.00000004 -0.00000000 0.25D-10 0.34D-11 5 5 0.09 + 6 1.12618559 -0.35816157 -92.57603733 -0.00000001 -0.00000000 0.32D-13 0.56D-13 6 6 0.09 + 7 1.12618559 -0.35816157 -92.57603733 0.00000000 -0.00000000 0.53D-15 0.65D-15 6 1 0.10 + 8 1.12618559 -0.35816157 -92.57603733 0.00000000 -0.00000000 0.35D-17 0.68D-17 6 2 0.10 + 9 1.12618559 -0.35816157 -92.57603733 -0.00000000 -0.00000000 0.55D-19 0.64D-19 6 3 0.10 + 10 1.12618559 -0.35816157 -92.57603733 -0.00000000 -0.00000000 0.35D-21 0.97D-21 6 4 0.11 + 11 1.12618559 -0.35816157 -92.57603733 -0.00000000 -0.00000000 0.72D-23 0.73D-23 6 5 0.12 + 12 1.12618559 -0.35816157 -92.57603733 -0.00000000 -0.00000000 0.44D-25 0.67D-25 6 6 0.13 + 13 1.12618559 -0.35816157 -92.57603733 0.00000000 -0.00000000 0.67D-27 0.84D-27 6 1 0.14 + + Norm of t1 vector: 0.05059829 S-energy: -0.00274983 T1 diagnostic: 0.00095211 + Norm of t2 vector: 0.35160404 P-energy: -0.35541174 + Alpha-Beta: -0.26679697 + Alpha-Alpha: -0.04801131 + Beta-Beta: -0.04060346 + + Spin contamination 0.00715976 + Reference energy -92.217875756501 + RHF-RMP2 correlation energy -0.358161574306 + !RHF-RMP2 energy -92.576037330807 + + Starting UCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.11719464 -0.34244795 -92.56032371 -0.34244795 -0.01482878 0.52D-02 0.28D-02 1 1 0.25 + 2 1.13368232 -0.35467627 -92.57255203 -0.01222832 -0.00252769 0.57D-03 0.95D-03 2 2 0.38 + 3 1.14811844 -0.35827955 -92.57615530 -0.00360327 -0.00079415 0.63D-03 0.16D-03 3 3 0.53 + 4 1.16037275 -0.36060008 -92.57847584 -0.00232053 -0.00031755 0.23D-03 0.67D-04 4 4 0.64 + 5 1.17466652 -0.36225458 -92.58013033 -0.00165449 -0.00012441 0.12D-03 0.15D-04 5 5 0.76 + 6 1.18681415 -0.36306477 -92.58094052 -0.00081019 -0.00004067 0.33D-04 0.74D-05 6 6 0.86 + 7 1.19452955 -0.36343307 -92.58130882 -0.00036830 -0.00001151 0.75D-05 0.28D-05 6 2 0.97 + 8 1.19879760 -0.36361736 -92.58149311 -0.00018429 -0.00000263 0.10D-05 0.93D-06 6 1 1.09 + 9 1.20037243 -0.36369538 -92.58157114 -0.00007803 -0.00000060 0.78D-07 0.28D-06 6 3 1.19 + 10 1.20037840 -0.36366336 -92.58153912 0.00003202 -0.00000012 0.32D-07 0.52D-07 6 4 1.30 + 11 1.20080106 -0.36368012 -92.58155588 -0.00001676 -0.00000003 0.10D-07 0.93D-08 6 5 1.41 + 12 1.20072147 -0.36367332 -92.58154907 0.00000681 -0.00000001 0.24D-08 0.32D-08 6 6 1.51 + 13 1.20074334 -0.36367270 -92.58154846 0.00000062 -0.00000000 0.15D-08 0.85D-09 6 2 1.62 + 14 1.20070009 -0.36367024 -92.58154600 0.00000246 -0.00000000 0.17D-09 0.25D-09 6 3 1.73 + 15 1.20068794 -0.36366879 -92.58154455 0.00000145 -0.00000000 0.25D-10 0.34D-10 6 1 1.84 + 16 1.20068939 -0.36366873 -92.58154448 0.00000007 -0.00000000 0.75D-11 0.92D-11 6 4 1.95 + 17 1.20069252 -0.36366883 -92.58154459 -0.00000010 -0.00000000 0.18D-11 0.21D-11 6 5 2.07 + 18 1.20069363 -0.36366893 -92.58154469 -0.00000010 -0.00000000 0.34D-12 0.30D-12 6 6 2.17 + 19 1.20069342 -0.36366895 -92.58154471 -0.00000002 -0.00000000 0.24D-13 0.76D-13 6 2 2.29 + 20 1.20069347 -0.36366897 -92.58154472 -0.00000002 -0.00000000 0.41D-14 0.19D-13 6 3 2.40 + 21 1.20069340 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.27D-14 0.32D-14 6 1 2.51 + 22 1.20069341 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.63D-15 0.66D-15 6 4 2.62 + 23 1.20069342 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.15D-15 0.16D-15 6 5 2.73 + 24 1.20069342 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.44D-16 0.48D-16 6 6 2.84 + 25 1.20069342 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.10D-16 0.11D-16 6 2 2.95 + 26 1.20069342 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.13D-17 0.20D-17 6 3 3.05 + 27 1.20069342 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.62D-18 0.42D-18 6 1 3.16 + 28 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.73D-19 0.11D-18 6 4 3.27 + 29 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.42D-19 0.20D-19 6 5 3.38 + 30 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.86D-20 0.49D-20 6 2 3.50 + 31 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.27D-20 0.90D-21 6 6 3.60 + 32 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.61D-21 0.44D-21 6 3 3.72 + 33 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.65D-22 0.82D-22 6 1 3.84 + 34 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.32D-22 0.20D-22 6 4 3.95 + 35 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.15D-22 0.55D-23 6 5 4.06 + 36 1.20069341 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.80D-23 0.17D-23 6 2 4.18 + 37 1.20069341 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.33D-23 0.62D-24 6 6 4.29 + 38 1.20069341 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.16D-23 0.28D-24 6 3 4.40 + 39 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.74D-24 0.13D-24 6 1 4.51 + 40 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.47D-24 0.11D-24 6 6 4.62 + 41 1.20069341 -0.36366897 -92.58154473 -0.00000000 -0.00000000 0.27D-24 0.60D-25 6 5 4.72 + 42 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.21D-24 0.43D-25 6 4 4.84 + 43 1.20069341 -0.36366897 -92.58154473 0.00000000 -0.00000000 0.12D-24 0.40D-25 6 3 4.95 + + Norm of t1 vector: 0.23962892 S-energy: -0.00413656 T1 diagnostic: 0.04386215 + D1 diagnostic: 0.15011494 + Norm of t2 vector: 0.37851208 P-energy: -0.35953241 + Alpha-Beta: -0.28510122 + Alpha-Alpha: -0.04002643 + Beta-Beta: -0.03440476 + + Singles amplitudes (print threshold = 0.500E-01): + + I SYM. A A T(IA) [Beta-Beta] + + 4 1 1 0.21208864 + + Spin contamination 0.00921077 + + Memory could be reduced to 3.26 Mwords without degradation in triples + + + Correlated core orbitals: 1.1 2.1 + Orbital energies: -15.6343 -11.3717 + + UCCSD core-core energy -0.018156652716 + UCCSD core-valence energy -0.012201856299 + UCCSD valence correlation energy -0.333310464136 + + + RESULTS + ======= + + Reference energy -92.217875756501 + UCCSD singles energy -0.004136562832 + UCCSD pair energy -0.359532410319 + UCCSD correlation energy -0.363668973151 + Triples (T) contribution -0.021082673921 + Total correlation energy -0.384751647071 + + RHF-UCCSD energy -92.581544729652 + RHF-UCCSD[T] energy -92.606245949187 + RHF-UCCSD-T energy -92.601804123170 + !RHF-UCCSD(T) energy -92.602627403572 + + Program statistics: + + Available memory in ccsd: 5879999438 + Min. memory needed in ccsd: 407228 + Max. memory used in ccsd: 550952 + Max. memory used in cckext: 485198 (43 integral passes) + Max. memory used in cckint: 337882 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 23.45 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 0.37 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL UCCSD(T) RCCSD(T) RCISD RHF INT + CPU TIMES * 14.26 6.26 5.41 1.62 0.26 0.59 + REAL TIME * 25.43 SEC + DISK USED * 76.32 MB + ********************************************************************************************************************************** + +1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) + + + Number of closed-shell orbitals: 2 ( 2 0 0 0 ) + Number of active orbitals: 8 ( 4 2 2 0 ) + Number of external orbitals: 82 ( 32 20 20 10 ) + + State symmetry 1 + + Number of electrons: 9 Spin symmetry=Doublet Space symmetry=1 + Number of states: 1 + Number of CSFs: 616 (1000 determinants, 3920 intermediate states) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 + EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 + EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 + + Wavefunction dump at record 2140.2 + + Convergence thresholds 0.10E-01 (gradient) 0.10E-15 (energy) 0.10E-02 (step length) + + Number of orbital rotations: 280 ( 8 Core/Active 64 Core/Virtual 0 Active/Active 208 Active/Virtual) + Total number of variables: 1280 + + + ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME + + 1 80 23 0 -92.22223219 -92.37480327 -0.15257108 0.02019745 0.00057109 0.03828614 0.15D+01 0.11 + 2 25 30 0 -92.36447958 -92.37014713 -0.00566754 0.09144146 0.00000034 0.00000406 0.23D+00 0.25 + 3 40 24 0 -92.37016255 -92.37016275 -0.00000020 0.00069633 0.00000000 0.00000006 0.88D-03 0.34 + 4 88 11 0 -92.37016275 -92.37016275 0.00000000 0.00000006 0.00000000 0.00000001 0.11D-06 0.41 + 5 79 11 0 -92.37016275 -92.37016275 0.00000000 0.00000001 0.00000000 0.00000001 0.15D-07 0.47 + 6 65 11 0 -92.37016275 -92.37016275 -0.00000000 0.00000001 0.00000000 0.00000001 0.15D-07 0.55 + 7 79 11 0 -92.37016275 -92.37016275 -0.00000000 0.00000001 0.00000000 0.00000000 0.15D-07 0.63 + 8 79 11 0 -92.37016275 -92.37016275 -0.00000000 0.00000001 0.00000000 0.00000000 0.15D-07 0.70 + + ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.11D-07 + + + First order charge density matrix for state 1.1 saved on record 2140.2 (density set 1) + + Results for state 1.1 + ===================== + + !MCSCF STATE 1.1 Energy -92.370162750273 + Nuclear energy 18.92232835 + Kinetic energy 92.36851370 + One electron energy -162.01128054 + Two electron energy 50.71878944 + Virial ratio 2.00001785 + + !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.59415710 + Dipole moment /Debye 0.00000000 0.00000000 -1.51009780 + + + NATURAL ORBITALS + ================ + + Orb Occ Energy Coefficients + + 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 + 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 2 1s + 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ + 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ + + 1.1 2.00000 -15.599430 0.000765 0.000058 0.000433 -0.004796 -0.000663 -0.002068 -0.000368 -0.002387 -0.000007 -0.000354 + 0.000000 -0.000251 0.000000 -0.000499 0.000000 -0.000535 0.000000 0.000257 0.000000 0.998702 + -0.014484 0.001621 0.007821 0.000841 -0.006880 0.003125 -0.000945 -0.000270 0.000487 0.000000 + -0.000265 0.000000 0.000244 0.000000 -0.000127 0.000000 0.000283 0.000000 + + 2.1 2.00000 -11.303482 0.998690 -0.001706 0.001942 0.009485 0.002889 -0.000128 0.003844 0.005249 0.000817 0.000688 + 0.000000 0.001591 0.000000 0.001215 0.000000 0.000503 0.000000 0.000326 0.000000 -0.001317 + 0.004779 0.000127 -0.007996 -0.005171 0.001163 0.001297 0.002402 0.000846 -0.000021 0.000000 + -0.000396 0.000000 0.000272 0.000000 -0.000268 0.000000 0.000166 0.000000 + + 3.1 1.99072 -1.196278 -0.022875 0.370600 -0.001767 -0.079857 0.027492 0.338740 -0.046507 -0.104635 -0.000279 0.018906 + 0.000000 0.005105 0.000000 -0.012323 0.000000 0.006796 0.000000 -0.007462 0.000000 0.001662 + 0.873607 -0.003633 -0.128950 -0.052899 -0.128841 0.020618 0.119793 0.024793 0.010429 0.000000 + 0.007468 0.000000 -0.023439 0.000000 -0.003795 0.000000 0.001393 0.000000 + + 4.1 1.95718 -0.653299 -0.000704 -0.721583 0.001849 0.031345 -0.027854 -0.147682 0.033026 0.040368 -0.002644 -0.012353 + 0.000000 0.000663 0.000000 -0.000324 0.000000 -0.006377 0.000000 0.007025 0.000000 0.013297 + 0.369516 0.000375 0.215378 0.076769 0.674784 -0.038620 -0.118052 -0.006471 -0.013797 0.000000 + -0.011832 0.000000 0.006741 0.000000 0.002683 0.000000 -0.000285 0.000000 + + 5.1 1.02235 -0.315848 -0.010617 -0.533823 0.001938 -0.045418 0.021443 0.786676 -0.019696 -0.144981 -0.001794 0.008416 + 0.000000 -0.011091 0.000000 -0.014440 0.000000 0.009396 0.000000 -0.007111 0.000000 -0.003174 + -0.007129 0.000905 -0.114806 -0.072423 -0.492811 0.037586 0.110154 0.015972 0.010631 0.000000 + 0.003942 0.000000 -0.019185 0.000000 -0.004069 0.000000 0.000590 0.000000 + + 6.1 0.01835 1.086304 0.067032 0.940758 0.120817 -0.006112 0.096639 1.231292 -0.022514 -0.130782 0.025380 -0.059886 + 0.000000 -0.010341 0.000000 0.049940 0.000000 -0.027677 0.000000 0.012382 0.000000 -0.076527 + -0.842678 -0.084860 -0.180341 -0.168508 1.225207 -0.071611 -0.294215 0.009801 0.028583 0.000000 + 0.053968 0.000000 0.017760 0.000000 -0.017074 0.000000 -0.020660 0.000000 + + 7.1 0.00000 0.071355 0.024168 0.031378 -0.005817 2.673462 6.838116 0.029634 0.194506 1.728384 1.995609 0.000175 + 0.000000 0.126499 -0.000000 0.381348 -0.000000 0.004721 0.000000 0.029187 -0.000000 -0.000037 + -0.099056 0.002728 -1.883043 -7.512041 -0.082797 0.062192 0.950813 1.590758 0.000577 0.000000 + -0.055553 -0.000000 -0.140961 0.000000 0.004327 0.000000 0.006367 -0.000000 + + 8.1 0.00000 0.081384 -0.003636 0.100510 0.017290 0.155989 -0.843634 -0.158378 0.049750 -0.379175 1.490012 0.012133 + -0.000000 -0.041784 0.000000 0.091350 0.000000 -0.000619 -0.000000 -0.011182 0.000000 0.005054 + 0.028859 0.007588 0.184667 -0.239065 -0.016900 -0.007987 0.047024 -0.735327 0.000740 -0.000000 + -0.031831 0.000000 -0.004892 -0.000000 0.002125 -0.000000 0.012664 0.000000 + + 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ + 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ + 2 4f1+ 2 4f3+ + + 1.2 1.92198 -0.489679 0.624503 -0.022728 -0.101572 -0.002745 0.019475 0.018267 -0.009302 0.008109 0.000000 -0.001572 + 0.000000 0.682390 -0.011731 -0.014454 0.018237 -0.015705 -0.029473 -0.016455 0.006683 0.000000 + 0.002291 0.000000 + + 2.2 0.08372 0.275379 0.955505 0.037776 -0.121953 0.000006 -0.010750 0.028609 0.026179 0.001339 0.000000 0.013894 + 0.000000 -0.960643 0.008612 0.135911 -0.007661 -0.006899 0.012312 0.024468 0.003157 0.000000 + -0.009408 0.000000 + + 3.2 0.00000 0.086112 -0.156409 0.010730 -0.276992 1.791179 -0.000373 -0.070350 0.101262 -0.008134 -0.000000 -0.011610 + 0.000000 -0.045815 0.020712 0.104399 -0.819711 0.005836 -0.027424 -0.005785 -0.000457 -0.000000 + 0.012624 0.000000 + + 4.2 0.00000 0.158311 -0.045884 -0.144929 -1.577434 -1.878262 0.001210 -0.220264 -0.811591 -0.004683 0.000000 -0.104774 + -0.000000 -0.133283 0.040814 0.903107 3.145837 0.005995 -0.055236 -0.675466 -0.006294 0.000000 + 0.087201 -0.000000 + + 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- + 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- + 2 4f1- 2 4f3- + + 1.3 1.92198 -0.489679 0.624503 -0.022728 -0.101572 -0.002745 0.019475 0.018267 -0.009302 0.008109 0.000000 -0.001572 + 0.000000 0.682390 -0.011731 -0.014454 0.018237 -0.015705 -0.029473 -0.016455 0.006683 0.000000 + 0.002291 0.000000 + + 2.3 0.08372 0.275379 0.955505 0.037776 -0.121953 0.000006 -0.010750 0.028609 0.026179 0.001339 0.000000 0.013894 + 0.000000 -0.960643 0.008612 0.135911 -0.007661 -0.006899 0.012312 0.024468 0.003157 0.000000 + -0.009408 0.000000 + + 3.3 0.00000 0.086112 -0.156409 0.010730 -0.276992 1.791179 -0.000373 -0.070350 0.101262 -0.008134 0.000000 -0.011610 + -0.000000 -0.045815 0.020712 0.104399 -0.819711 0.005836 -0.027424 -0.005785 -0.000457 0.000000 + 0.012624 -0.000000 + + 4.3 0.00000 0.158311 -0.045884 -0.144929 -1.577434 -1.878262 0.001210 -0.220264 -0.811591 -0.004683 -0.000000 -0.104774 + 0.000000 -0.133283 0.040814 0.903107 3.145837 0.005995 -0.055236 -0.675466 -0.006294 -0.000000 + 0.087201 -0.000000 + + 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- + + + 1.4 0.00000 0.297965 0.035456 -0.085295 1.149628 -0.006030 0.051471 0.005393 0.025936 -0.164332 -0.008644 0.025477 + + 2.4 0.00000 0.551992 0.016182 -0.115934 -1.016915 0.026899 -0.241276 0.033426 -0.067938 1.663717 0.019756 -0.157378 + + + EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 + + Natural orbital dump at molpro section 2140.2 (Orbital set 2) + + + CI vector + ========= + + 22a0 20 20 0.9451922 + 22a0 02 20 -0.1224751 + 22a0 20 02 -0.1224751 + 2a20 20 ba -0.0856371 + 2a20 ba 20 -0.0856371 + 22a0 ba ab 0.0761932 + 22a0 ab ba 0.0761932 + 22b0 aa 20 0.0594645 + 22b0 20 aa 0.0594645 + + TOTAL ENERGIES -92.37016275 + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 25.01 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 5 0.49 700 1000 520 2100 2140 + GEOM BASIS MCVARS RHF MCSCF + + PROGRAMS * TOTAL CASSCF UCCSD(T) RCCSD(T) RCISD RHF INT + CPU TIMES * 15.03 0.77 6.26 5.41 1.62 0.26 0.59 + REAL TIME * 32.52 SEC + DISK USED * 76.32 MB + ********************************************************************************************************************************** + + + PROGRAM * FCIQMC (Monte-Carlo Full Configuration Interaction) Authors: A. Alavi, G. Booth, 2011 + + *** Initialisation *** + + Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1) + + Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) + Active orbitals: 92 ( 38 22 22 10 0 0 0 0) + Active electrons: 13 + Spin quantum number: 0.5 + + Transformed integrals will be written to file FCIDUMP_00013102 (relative to TMPDIR) + File format: FCIDUMP. + + Load integrals 15.0 sec + Transform integrals 15.7 sec + Storage for integrals: 4688992 + Remaining memory: ********* + + Core energy: 18.92232835 + FCIDUMPED... + + Entering NECI for FCIQMC calculation... + Calling with input filename: + FCIQMC_input_00013102 + Using external MPI configuration + Number of processors: 1 + NECI Processor 1 / 1 + Working directory: + /home/dattani/Li2_old/CN/fc + Running on: alnode147 + Started running on 07/02/2018 at 08:23:17 + ================================================================ + +Molpro unique filename suffix: 00013102 + Reading from file: FCIQMC_input_00013102 + Using the default set of defaults. + +**************************************************************** + + Allocating each processor as a separate node. + Processor Node + 0 0 + I am the node root for node 0 +======== SYSTEM ========== + NUMBER OF ELECTRONS : 13 + Restricting the spin state of the system, TSPN : T + GLOBAL MS : 1 + Open shell system - SYMIGNOREENERGIES set. + *** GENERIC SYSTEM *** + High-spin restricted calculation. Seriously Cave Arthropodia. + NUMBER OF SPIN ORBITALS IN BASIS : 184 +*** CREATING BASIS FNs FROM FCIDUMP *** + Reading in ROHF FCIDUMP, and storing as spatial orbitals. + Maximum number of symmetries: 4 + Generating abelian symmetry table with 2 generators + Number of symmetry classes: 4 +*** READING PRIMITIVE INTEGRALS FROM FCIDUMP *** +Memory required for integral storage: 69.83017731 Mb/Shared Memory +Allocated 73222248 bytes of shared memory named: umat + ECORE= 18.9223283474500 + Setting normal GetUMatEl routine + N_alpha: 6 ; N_beta: 7 ; LMS: 1 ; NEl: 13 + Fermi det (D0):( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13) + Symmetry: ( 0, 0, 1) 1 +NECI called from MOLPRO, so assuming orbitals ordered by occupation number. +Calculating orbital energies... +Reordering basis by orbital energies... + +Ordering Basis (Closed): 0 0 0 0 0 0 0 0 +Ordering Basis (Open ): 0 0 0 0 0 0 0 0 + 1 1 0 0 0 -1 ( 0, 0, 0) 0 0 -15.420546250 -15.420546250 # + 2 2 0 0 0 1 ( 0, 0, 0) 0 0 -15.406852178 -15.406852178 # + 3 3 0 0 0 -1 ( 0, 0, 0) 0 0 -10.710702809 -10.710702809 # + 4 4 0 0 0 1 ( 0, 0, 0) 0 0 -10.701619422 -10.701619422 # + 5 5 0 0 0 -1 ( 0, 0, 0) 0 0 -1.155433832 -1.155433832 # + 6 6 0 0 0 1 ( 0, 0, 0) 0 0 -1.060672265 -1.060672265 # + 7 7 0 0 0 -1 ( 0, 0, 0) 0 0 -0.652190301 -0.652190301 # + 8 8 0 0 0 1 ( 0, 0, 0) 0 0 -0.613126747 -0.613126747 # + 9 13 0 0 0 -1 ( 0, 0, 1) 1 0 -0.462162565 -0.462162565 # + 10 10 0 0 0 1 ( 0, 0, 0) 0 0 -0.308336048 -0.308336048 # + 11 9 0 0 0 -1 ( 0, 0, 0) 0 0 -0.329846078 -0.329846078 # + 12 18 0 0 0 1 ( 0, 0, 2) 2 0 0.033933105 0.033933105 + 13 17 0 0 0 -1 ( 0, 0, 2) 2 0 0.012197738 0.012197738 + 14 22 0 0 0 1 ( 0, 0, 0) 0 0 0.055659699 0.055659699 + 15 21 0 0 0 -1 ( 0, 0, 0) 0 0 0.054703607 0.054703607 + 16 14 0 0 0 1 ( 0, 0, 1) 1 0 0.077403839 0.077403839 + 17 125 0 0 0 -1 ( 0, 0, 2) 2 0 0.099363788 0.099363788 + 18 126 0 0 0 1 ( 0, 0, 2) 2 0 0.099670737 0.099670737 + 19 85 0 0 0 -1 ( 0, 0, 1) 1 0 0.099837447 0.099837447 + 20 86 0 0 0 1 ( 0, 0, 1) 1 0 0.103103096 0.103103096 + 21 23 0 0 0 -1 ( 0, 0, 0) 0 0 0.124610839 0.124610839 + 22 24 0 0 0 1 ( 0, 0, 0) 0 0 0.125055842 0.125055842 + 23 127 0 0 0 -1 ( 0, 0, 2) 2 0 0.136684794 0.136684794 + 24 128 0 0 0 1 ( 0, 0, 2) 2 0 0.137060745 0.137060745 + 25 87 0 0 0 -1 ( 0, 0, 1) 1 0 0.137342668 0.137342668 + 26 88 0 0 0 1 ( 0, 0, 1) 1 0 0.141048210 0.141048210 + 27 25 0 0 0 -1 ( 0, 0, 0) 0 0 0.143683713 0.143683713 + 28 26 0 0 0 1 ( 0, 0, 0) 0 0 0.145078186 0.145078186 + 29 27 0 0 0 -1 ( 0, 0, 0) 0 0 0.241071453 0.241071453 + 30 28 0 0 0 1 ( 0, 0, 0) 0 0 0.245082115 0.245082115 + 31 29 0 0 0 -1 ( 0, 0, 0) 0 0 0.309227404 0.309227404 + 32 30 0 0 0 1 ( 0, 0, 0) 0 0 0.316295249 0.316295249 + 33 165 0 0 0 -1 ( 0, 0, 3) 3 0 0.309227404 0.309227404 + 34 166 0 0 0 1 ( 0, 0, 3) 3 0 0.316295249 0.316295249 + 35 15 0 0 0 -1 ( 0, 0, 1) 1 0 0.375172059 0.375172059 + 36 32 0 0 0 1 ( 0, 0, 0) 0 0 0.421485339 0.421485339 + 37 31 0 0 0 -1 ( 0, 0, 0) 0 0 0.419450253 0.419450253 + 38 130 0 0 0 1 ( 0, 0, 2) 2 0 0.424762765 0.424762765 + 39 129 0 0 0 -1 ( 0, 0, 2) 2 0 0.424107331 0.424107331 + 40 90 0 0 0 1 ( 0, 0, 1) 1 0 0.430811158 0.430811158 + 41 89 0 0 0 -1 ( 0, 0, 1) 1 0 0.426984880 0.426984880 + 42 20 0 0 0 1 ( 0, 0, 2) 2 0 0.499306522 0.499306522 + 43 19 0 0 0 -1 ( 0, 0, 2) 2 0 0.483479902 0.483479902 + 44 132 0 0 0 1 ( 0, 0, 2) 2 0 0.512318006 0.512318006 + 45 91 0 0 0 -1 ( 0, 0, 1) 1 0 0.500611922 0.500611922 + 46 36 0 0 0 1 ( 0, 0, 0) 0 0 0.514205292 0.514205292 + 47 35 0 0 0 -1 ( 0, 0, 0) 0 0 0.504862004 0.504862004 + 48 168 0 0 0 1 ( 0, 0, 3) 3 0 0.514205292 0.514205292 + 49 167 0 0 0 -1 ( 0, 0, 3) 3 0 0.504862004 0.504862004 + 50 92 0 0 0 1 ( 0, 0, 1) 1 0 0.525332713 0.525332713 + 51 131 0 0 0 -1 ( 0, 0, 2) 2 0 0.509689569 0.509689569 + 52 16 0 0 0 1 ( 0, 0, 1) 1 0 0.538836872 0.538836872 + 53 33 0 0 0 -1 ( 0, 0, 0) 0 0 0.553483518 0.553483518 + 54 34 0 0 0 1 ( 0, 0, 0) 0 0 0.558409842 0.558409842 + 55 37 0 0 0 -1 ( 0, 0, 0) 0 0 0.586599983 0.586599983 + 56 134 0 0 0 1 ( 0, 0, 2) 2 0 0.592047931 0.592047931 + 57 133 0 0 0 -1 ( 0, 0, 2) 2 0 0.590284446 0.590284446 + 58 38 0 0 0 1 ( 0, 0, 0) 0 0 0.592655905 0.592655905 + 59 93 0 0 0 -1 ( 0, 0, 1) 1 0 0.593811883 0.593811883 + 60 94 0 0 0 1 ( 0, 0, 1) 1 0 0.603973043 0.603973043 + 61 11 0 0 0 -1 ( 0, 0, 0) 0 0 0.614110598 0.614110598 # + 62 12 0 0 0 1 ( 0, 0, 0) 0 0 0.648007106 0.648007106 # + 63 39 0 0 0 -1 ( 0, 0, 0) 0 0 0.778087484 0.778087484 + 64 40 0 0 0 1 ( 0, 0, 0) 0 0 0.783691299 0.783691299 + 65 95 0 0 0 -1 ( 0, 0, 1) 1 0 0.994830446 0.994830446 + 66 136 0 0 0 1 ( 0, 0, 2) 2 0 1.003392678 1.003392678 + 67 135 0 0 0 -1 ( 0, 0, 2) 2 0 0.998537143 0.998537143 + 68 96 0 0 0 1 ( 0, 0, 1) 1 0 1.026187070 1.026187070 + 69 43 0 0 0 -1 ( 0, 0, 0) 0 0 1.092299722 1.092299722 + 70 44 0 0 0 1 ( 0, 0, 0) 0 0 1.103212214 1.103212214 + 71 97 0 0 0 -1 ( 0, 0, 1) 1 0 1.096258279 1.096258279 + 72 98 0 0 0 1 ( 0, 0, 1) 1 0 1.105405702 1.105405702 + 73 137 0 0 0 -1 ( 0, 0, 2) 2 0 1.096258279 1.096258279 + 74 138 0 0 0 1 ( 0, 0, 2) 2 0 1.105405702 1.105405702 + 75 41 0 0 0 -1 ( 0, 0, 0) 0 0 1.112138501 1.112138501 + 76 42 0 0 0 1 ( 0, 0, 0) 0 0 1.139908567 1.139908567 + 77 169 0 0 0 -1 ( 0, 0, 3) 3 0 1.112138501 1.112138501 + 78 170 0 0 0 1 ( 0, 0, 3) 3 0 1.139908567 1.139908567 + 79 99 0 0 0 -1 ( 0, 0, 1) 1 0 1.243831058 1.243831058 + 80 140 0 0 0 1 ( 0, 0, 2) 2 0 1.247234768 1.247234768 + 81 139 0 0 0 -1 ( 0, 0, 2) 2 0 1.244453517 1.244453517 + 82 100 0 0 0 1 ( 0, 0, 1) 1 0 1.262176192 1.262176192 + 83 47 0 0 0 -1 ( 0, 0, 0) 0 0 1.262343176 1.262343176 + 84 48 0 0 0 1 ( 0, 0, 0) 0 0 1.276089506 1.276089506 + 85 171 0 0 0 -1 ( 0, 0, 3) 3 0 1.262343176 1.262343176 + 86 172 0 0 0 1 ( 0, 0, 3) 3 0 1.276089506 1.276089506 + 87 45 0 0 0 -1 ( 0, 0, 0) 0 0 1.317313561 1.317313561 + 88 46 0 0 0 1 ( 0, 0, 0) 0 0 1.322257001 1.322257001 + 89 49 0 0 0 -1 ( 0, 0, 0) 0 0 1.367975139 1.367975139 + 90 50 0 0 0 1 ( 0, 0, 0) 0 0 1.381504495 1.381504495 + 91 141 0 0 0 -1 ( 0, 0, 2) 2 0 1.466397036 1.466397036 + 92 142 0 0 0 1 ( 0, 0, 2) 2 0 1.471022986 1.471022986 + 93 101 0 0 0 -1 ( 0, 0, 1) 1 0 1.469350340 1.469350340 + 94 102 0 0 0 1 ( 0, 0, 1) 1 0 1.494522430 1.494522430 + 95 103 0 0 0 -1 ( 0, 0, 1) 1 0 1.553346898 1.553346898 + 96 104 0 0 0 1 ( 0, 0, 1) 1 0 1.563498155 1.563498155 + 97 143 0 0 0 -1 ( 0, 0, 2) 2 0 1.553346898 1.553346898 + 98 144 0 0 0 1 ( 0, 0, 2) 2 0 1.563498155 1.563498155 + 99 51 0 0 0 -1 ( 0, 0, 0) 0 0 1.571605362 1.571605362 + 100 52 0 0 0 1 ( 0, 0, 0) 0 0 1.591412542 1.591412542 + 101 173 0 0 0 -1 ( 0, 0, 3) 3 0 1.571605362 1.571605362 + 102 174 0 0 0 1 ( 0, 0, 3) 3 0 1.591412542 1.591412542 + 103 53 0 0 0 -1 ( 0, 0, 0) 0 0 1.792947045 1.792947045 + 104 54 0 0 0 1 ( 0, 0, 0) 0 0 1.798789116 1.798789116 + 105 145 0 0 0 -1 ( 0, 0, 2) 2 0 1.860103192 1.860103192 + 106 146 0 0 0 1 ( 0, 0, 2) 2 0 1.863041199 1.863041199 + 107 105 0 0 0 -1 ( 0, 0, 1) 1 0 1.863936149 1.863936149 + 108 106 0 0 0 1 ( 0, 0, 1) 1 0 1.880927141 1.880927141 + 109 55 0 0 0 -1 ( 0, 0, 0) 0 0 2.059389120 2.059389120 + 110 56 0 0 0 1 ( 0, 0, 0) 0 0 2.077691464 2.077691464 + 111 175 0 0 0 -1 ( 0, 0, 3) 3 0 2.059389120 2.059389120 + 112 176 0 0 0 1 ( 0, 0, 3) 3 0 2.077691464 2.077691464 + 113 147 0 0 0 -1 ( 0, 0, 2) 2 0 2.161259899 2.161259899 + 114 148 0 0 0 1 ( 0, 0, 2) 2 0 2.167454344 2.167454344 + 115 107 0 0 0 -1 ( 0, 0, 1) 1 0 2.162214704 2.162214704 + 116 108 0 0 0 1 ( 0, 0, 1) 1 0 2.195979983 2.195979983 + 117 57 0 0 0 -1 ( 0, 0, 0) 0 0 2.264057979 2.264057979 + 118 58 0 0 0 1 ( 0, 0, 0) 0 0 2.276441568 2.276441568 + 119 59 0 0 0 -1 ( 0, 0, 0) 0 0 2.653615116 2.653615116 + 120 60 0 0 0 1 ( 0, 0, 0) 0 0 2.664306433 2.664306433 + 121 109 0 0 0 -1 ( 0, 0, 1) 1 0 2.956020780 2.956020780 + 122 150 0 0 0 1 ( 0, 0, 2) 2 0 2.966150611 2.966150611 + 123 149 0 0 0 -1 ( 0, 0, 2) 2 0 2.959941632 2.959941632 + 124 110 0 0 0 1 ( 0, 0, 1) 1 0 2.996582592 2.996582592 + 125 61 0 0 0 -1 ( 0, 0, 0) 0 0 3.512227634 3.512227634 + 126 62 0 0 0 1 ( 0, 0, 0) 0 0 3.525377731 3.525377731 + 127 111 0 0 0 -1 ( 0, 0, 1) 1 0 3.576307044 3.576307044 + 128 112 0 0 0 1 ( 0, 0, 1) 1 0 3.594897047 3.594897047 + 129 151 0 0 0 -1 ( 0, 0, 2) 2 0 3.576307044 3.576307044 + 130 152 0 0 0 1 ( 0, 0, 2) 2 0 3.594897047 3.594897047 + 131 63 0 0 0 -1 ( 0, 0, 0) 0 0 3.604080603 3.604080603 + 132 64 0 0 0 1 ( 0, 0, 0) 0 0 3.634284034 3.634284034 + 133 177 0 0 0 -1 ( 0, 0, 3) 3 0 3.604080603 3.604080603 + 134 178 0 0 0 1 ( 0, 0, 3) 3 0 3.634284034 3.634284034 + 135 67 0 0 0 -1 ( 0, 0, 0) 0 0 3.720739118 3.720739118 + 136 68 0 0 0 1 ( 0, 0, 0) 0 0 3.731122876 3.731122876 + 137 153 0 0 0 -1 ( 0, 0, 2) 2 0 3.727211878 3.727211878 + 138 154 0 0 0 1 ( 0, 0, 2) 2 0 3.731207493 3.731207493 + 139 113 0 0 0 -1 ( 0, 0, 1) 1 0 3.734160860 3.734160860 + 140 156 0 0 0 1 ( 0, 0, 2) 2 0 3.748854733 3.748854733 + 141 115 0 0 0 -1 ( 0, 0, 1) 1 0 3.740066798 3.740066798 + 142 114 0 0 0 1 ( 0, 0, 1) 1 0 3.754999834 3.754999834 + 143 155 0 0 0 -1 ( 0, 0, 2) 2 0 3.741452061 3.741452061 + 144 66 0 0 0 1 ( 0, 0, 0) 0 0 3.769217631 3.769217631 + 145 65 0 0 0 -1 ( 0, 0, 0) 0 0 3.753845229 3.753845229 + 146 180 0 0 0 1 ( 0, 0, 3) 3 0 3.769217631 3.769217631 + 147 179 0 0 0 -1 ( 0, 0, 3) 3 0 3.753845229 3.753845229 + 148 116 0 0 0 1 ( 0, 0, 1) 1 0 3.784486248 3.784486248 + 149 69 0 0 0 -1 ( 0, 0, 0) 0 0 3.900693834 3.900693834 + 150 70 0 0 0 1 ( 0, 0, 0) 0 0 3.917000114 3.917000114 + 151 157 0 0 0 -1 ( 0, 0, 2) 2 0 4.517140307 4.517140307 + 152 158 0 0 0 1 ( 0, 0, 2) 2 0 4.523813664 4.523813664 + 153 117 0 0 0 -1 ( 0, 0, 1) 1 0 4.527898211 4.527898211 + 154 118 0 0 0 1 ( 0, 0, 1) 1 0 4.560631956 4.560631956 + 155 71 0 0 0 -1 ( 0, 0, 0) 0 0 4.589067795 4.589067795 + 156 72 0 0 0 1 ( 0, 0, 0) 0 0 4.603570366 4.603570366 + 157 119 0 0 0 -1 ( 0, 0, 1) 1 0 4.836360653 4.836360653 + 158 120 0 0 0 1 ( 0, 0, 1) 1 0 4.861467326 4.861467326 + 159 159 0 0 0 -1 ( 0, 0, 2) 2 0 4.836360653 4.836360653 + 160 160 0 0 0 1 ( 0, 0, 2) 2 0 4.861467326 4.861467326 + 161 73 0 0 0 -1 ( 0, 0, 0) 0 0 5.079513018 5.079513018 + 162 74 0 0 0 1 ( 0, 0, 0) 0 0 5.108113932 5.108113932 + 163 181 0 0 0 -1 ( 0, 0, 3) 3 0 5.079513018 5.079513018 + 164 182 0 0 0 1 ( 0, 0, 3) 3 0 5.108113932 5.108113932 + 165 75 0 0 0 -1 ( 0, 0, 0) 0 0 5.328599149 5.328599149 + 166 76 0 0 0 1 ( 0, 0, 0) 0 0 5.356286350 5.356286350 + 167 183 0 0 0 -1 ( 0, 0, 3) 3 0 5.328599149 5.328599149 + 168 184 0 0 0 1 ( 0, 0, 3) 3 0 5.356286350 5.356286350 + 169 161 0 0 0 -1 ( 0, 0, 2) 2 0 5.511961831 5.511961831 + 170 162 0 0 0 1 ( 0, 0, 2) 2 0 5.517884162 5.517884162 + 171 121 0 0 0 -1 ( 0, 0, 1) 1 0 5.519013567 5.519013567 + 172 122 0 0 0 1 ( 0, 0, 1) 1 0 5.552343302 5.552343302 + 173 163 0 0 0 -1 ( 0, 0, 2) 2 0 6.047573153 6.047573153 + 174 164 0 0 0 1 ( 0, 0, 2) 2 0 6.053220424 6.053220424 + 175 77 0 0 0 -1 ( 0, 0, 0) 0 0 6.061165477 6.061165477 + 176 78 0 0 0 1 ( 0, 0, 0) 0 0 6.074762752 6.074762752 + 177 123 0 0 0 -1 ( 0, 0, 1) 1 0 6.063018704 6.063018704 + 178 124 0 0 0 1 ( 0, 0, 1) 1 0 6.088236049 6.088236049 + 179 79 0 0 0 -1 ( 0, 0, 0) 0 0 6.194167440 6.194167440 + 180 80 0 0 0 1 ( 0, 0, 0) 0 0 6.203583838 6.203583838 + 181 81 0 0 0 -1 ( 0, 0, 0) 0 0 11.306803715 11.306803715 + 182 82 0 0 0 1 ( 0, 0, 0) 0 0 11.314551656 11.314551656 + 183 83 0 0 0 -1 ( 0, 0, 0) 0 0 15.662633882 15.662633882 + 184 84 0 0 0 1 ( 0, 0, 0) 0 0 15.673512564 15.673512564 + Fock operator energy: -36.6370424426061 + Setting normal GetUMatEl routine +Setting integer length of determinants as bit-strings to: 4 +Setting integer bit-length of determinants as bit-strings to: 64 + SYMMETRY MULTIPLICATION TABLE + No Symmetry table found. + 10 Symmetry PAIRS + 4 DISTINCT ORBITAL PAIR PRODUCT SYMS + Symmetry and spin of orbitals correctly set up for excitation generators. + Simply transferring this into a spin orbital representation. + Not storing the H matrix. + = -89.9676496202612 + = -162.220585145366 + FDET 1 2 3 + 4 5 6 + 7 8 9 + 10 11 12 + 13 + FDet has 6 alpha electrons, and 7 beta electrons. + 15 alpha-alpha occupied electron pairs + 21 beta-beta occupied electron pairs + 42 alpha-beta occupied electron pairs + 3655 alpha-alpha (vacant) hole pairs + 3570 beta-beta (vacant) hole pairs + 7310 alpha-beta (vacant) hole pairs + + Performing FCIQMC.... + +Symmetry of reference determinant is: 1 +Symmetry of reference determinant from spin orbital symmetry info is: 1 +*********** INITIATOR METHOD IN USE *********** +Starting with only the reference determinant in the fixed initiator space. +Value for seed is: 7 + +WARNING. Error in SetupParameters +No iteration number specified. Only running for 100 iterations initially. Change with ITERATIONS option. + +Reference Energy set to: -89.9676496203 + No brillouin theorem assumed. Single excitations also used to calculate project + ed energy. + Calculating approximate pDoubles for use with excitation generator by looking a excitations from reference. + 120543 double excitations, and 405 single excitations found from reference. This will be used to calculate pDoubles. + pDoubles set to: 0.996651 + pSingles set to: 0.003349 +From analysis of reference determinant and connections, an upper bound for the timestep is: 0.0000400236 + Using initial time-step: 4.002362623728367E-005 +Will dynamically update timestep to limit spawning probability to 3.00000 +Initial Diagonal Shift: 0.0000000000 + Connectivity of HF determinant is: 120948 +Low memory requested for walkers, so increasing memory to 20Mb to avoid memory errors +Memory allocated for a maximum particle number per node of: 524288 +Spawning vectors allowing for a total of 3000 particles to be spawned in any one iteration per core. +Reference processor is: 0 +Initial reference is: ( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13) +Initial number of particles set to 1 and shift will be held at 0.000 until particle number gets to 10000 + Initial memory (without excitgens + temp arrays) consists of : 20.183105 Mb/Processor + Only one array of memory to store main particle list allocated... + Initial memory allocation sucessful... + + Step Shift WalkerCng GrowRate TotWalkers Annihil NoDied NoBorn Proj.E Av.Shift Proj.E.Cyc NoatHF NoatDoubs AccRat UniqueDets IterTime + 0 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 10 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 20 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 30 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 40 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 50 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 60 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 70 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 80 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 90 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + 100 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1 0.0000 + - - - - - - - - - - - - - - - - - - - - - - - - + Total loop-time: 0.000000000000000E+000 + - - - - - - - - - - - - - - - - - - - - - - - - + +Current reference: +( 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13) +1111111111111000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 + +Most occupied 1 determinants as excitations from reference: + + Excitation ExcitLevel Seniority Walkers Weight Init? Proc +1111111111111000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 0 1 1.000000 1.00000 Y 0 + + + Load balancing information based on the last iteration: + Mean number of determinants/process 1.0000000000 + Min number of determinants/process 1 + Max number of determinants/process 1 + + +Calculating approximate errorbar for energy estimates... + +Calculation has not entered variable shift phase. Error analysis therefore not performed. +Direct reblocking of instantaneous energy possible, but this would contain finite sampling bias. + + +RESULTS FOR STATE 1.2 +===================== + + Current reference energy -89.967649620261 + Projected correlation energy 0.000000000000 + No automatic errorbar obtained for projected energy + No reliable averaged shift correlation energy could be obtained automatically + + Total projected energy -89.96764962 + !FCIQMC STATE 1.2 ENERGY -89.967649620261 + + + + ================================================================ + Memory usage + Maximum memory defined is (MB) : 8192.0 + Maximum memory used is (MB) : 90.3 + + Large memory allocations: + + Name Allocated in Deallocated in Size + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + UMat IntInit IntCleanup 69.8MB + WalkVecDets InitFCIMCPar DeallocFciMCMemPar 16.0MB + WalkVecH InitFCIMCPar DeallocFciMCMemPar 4.0MB + TMAT2D SetupTMAT not deallocated 264.5KB + SpawnVec InitFCIMCPar DeallocFciMCMemPar 93.8KB + SpawnVec2 InitFCIMCPar DeallocFciMCMemPar 93.8KB + G1 SysInit not deallocated 10.1KB + Arr SysInit not deallocated 2.9KB + SymReps GENMOLPSYMREPS EndSym 1.4KB + SymPairProds GenSymStatePairs EndSym 768B + ================================================================ + + ================================================================ + Timing report. + + Timing of most expensive procedures. + + Procedure Calls CPU system total + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + NECICUBE 1 1.95 0.00 1.95 + SysInit 1 0.00 0.00 0.00 + SyncTime 104 0.00 0.00 0.00 + WalkerTime 100 0.00 0.00 0.00 + AnnihilTime 100 0.00 0.00 0.00 + CommsTime 100 0.00 0.00 0.00 + Compression interface 100 0.00 0.00 0.00 + Compress Sort interface 100 0.00 0.00 0.00 + AnnMainTime 100 0.00 0.00 0.00 + SortTime 100 0.00 0.00 0.00 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Total 1.95 0.00 1.95 + + Global CPU time 1.96 + Global system time 0.00 + Global total time 1.96 + ================================================================ + Calculation ended 07/02/2018 at 08:23:19 + ================================================================ + + CPU-time for FCIQMC: 1.9 sec + Elapsed-time for FCIQMC 2.0 sec + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 25.01 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 5 0.49 700 1000 520 2100 2140 + GEOM BASIS MCVARS RHF MCSCF + + PROGRAMS * TOTAL FCIQMC CASSCF UCCSD(T) RCCSD(T) RCISD RHF INT + CPU TIMES * 21.25 6.21 0.77 6.26 5.41 1.62 0.26 0.59 + REAL TIME * 42.15 SEC + DISK USED * 76.32 MB + ********************************************************************************************************************************** + + FCIQMC CASSCF UCCSD(T) RCCSD(T) RCISD RHF-SCF + -89.96764962 -92.37016275 -92.60262740 -92.60160340 -92.55117514 -92.21787576 + ********************************************************************************************************************************** + Variable memory released