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opt.out
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Primary working directories : /scratch/brent/opt/opt_2021-10-18_12_36_21/molpro.Mw33Gf19jJ
Secondary working directories : /scratch/brent/opt/opt_2021-10-18_12_36_21/molpro.Mw33Gf19jJ
Wavefunction directory : /home/brent/programs/pbqff/tests/sic/./
Main file repository : /scratch/brent/opt/opt_2021-10-18_12_36_21/molpro.Mw33Gf19jJ/
id : olemiss
Nodes nprocs
node2 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (945), CPU time= 0.01 sec
memory,1,g
gthresh,energy=1.d-12,zero=1.d-22,oneint=1.d-22,twoint=1.d-22;
gthresh,optgrad=1.d-8,optstep=1.d-8;
nocompress;
geometry={
O
H 1 oh
H 1 oh 2 hoh
}
OH= 0.95861424 ANG
HOH= 104.40102058 DEG
basis={
default,cc-pVTZ-f12
}
set,charge=0
set,spin=0
hf,accuracy=16,energy=1.0d-10
{CCSD(T)-F12,thrden=1.0d-8,thrvar=1.0d-10}
optg
Commands initialized (802), CPU time= 0.01 sec, 659 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2020.1 linked Oct 6 2020 12:04:11
**********************************************************************************************************************************
LABEL *
64 bit serial version DATE: 18-Oct-21 TIME: 12:36:21
**********************************************************************************************************************************
SHA1: 8c27446f6450a7499e38f603e13c65f775101d37
**********************************************************************************************************************************
Memory per process: 1000 MW
Total memory per node: 1000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 1000.0 MW
THRESHOLDS:
ZERO = 1.00D-22 ONEINT = 1.00D-22 TWOINT = 1.00D-22 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-05 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
THRPRINT= 2.50D-01
THRESHOLDS:
ZERO = 1.00D-22 ONEINT = 1.00D-22 TWOINT = 1.00D-22 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-12 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-05 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 = 1.00D-08
OPTENERG= 1.00D-06 OPTSTEP = 1.00D-08 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
THRPRINT= 2.50D-01
Input parameters for SORTINT:
COMPRESS = 0.000000
C_FINAL = 1.000000
DEBUG = -1.000000
C_SORT1 = 0.000000
C_SEWARD = 0.000000
THRESH = 0.000000
IO = molpro
SPRI = 0.000000
SETTING OH = 0.95861424 ANG
SETTING HOH = 104.40102058 DEG
SETTING BASIS = CC-PVTZ-F12
SETTING CHARGE = 0.00000000D+00
SETTING SPIN = 0.00000000D+00
Recomputing integrals since basis changed
Using spherical harmonics
Library entry O S cc-pVTZ-F12 selected for orbital group 1
Library entry O P cc-pVTZ-F12 selected for orbital group 1
Library entry O D cc-pVTZ-F12 selected for orbital group 1
Library entry O F cc-pVTZ-F12 selected for orbital group 1
Library entry H S cc-pVTZ-F12 selected for orbital group 2
Library entry H P cc-pVTZ-F12 selected for orbital group 2
Library entry H D cc-pVTZ-F12 selected for orbital group 2
PROGRAM * 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: Asymmetric top, Order of principal axis = 2
Symmetry elements: X,Y
Rotational constants: 284.7834601 817.7542601 436.9524327 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 0.000000000 0.000000000 -0.124238453
2 H 1.00 0.000000000 1.431390211 0.986041187
3 H 1.00 0.000000000 -1.431390211 0.986041187
Bond lengths in Bohr (Angstrom)
1-2 1.811518373 1-3 1.811518373
( 0.958614240) ( 0.958614240)
Bond angles
2-1-3 104.40102058
NUCLEAR CHARGE: 10
NUMBER OF PRIMITIVE AOS: 114
NUMBER OF SYMMETRY AOS: 103
NUMBER OF CONTRACTIONS: 89 ( 35A1 + 18B1 + 26B2 + 10A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 )
NUCLEAR REPULSION ENERGY 9.18168047
Eigenvalues of metric
1 0.215E-03 0.574E-03 0.711E-03 0.158E-02 0.215E-02 0.396E-02 0.739E-02 0.174E-01
2 0.691E-03 0.997E-02 0.438E-01 0.839E-01 0.128E+00 0.220E+00 0.245E+00 0.364E+00
3 0.451E-03 0.795E-03 0.202E-02 0.438E-02 0.867E-02 0.137E-01 0.174E-01 0.451E-01
4 0.842E-02 0.891E-01 0.190E+00 0.313E+00 0.423E+00 0.586E+00 0.880E+00 0.127E+01
Contracted 2-electron integrals neglected if value below 1.0D-22
1903112. INTEGRALS WRITTEN OUT IN 465 BLOCKS ON RECORD 1290 OF FILE 1
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2124910. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2124910 RECORD LENGTH: 524288
Memory used in sort: 2.68 MW
SORT1 READ 1903112. AND WROTE 1965387. INTEGRALS IN 6 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.07 SEC
SORT2 READ 1965387. AND WROTE 2124910. INTEGRALS IN 1 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.11 SEC
FILE SIZES: FILE 1: 60.6 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 85.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 46.29 500 610 700 900 950 970 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 * 0.96 0.82
REAL TIME * 2.03 SEC
DISK USED * 86.13 MB
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 5+ 5-
CONVERGENCE THRESHOLDS: 1.00E-08 (Density) 1.00E-10 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 4 1 2 0
Molecular orbital dump at record 2100.2
Initial occupancy: 3 1 1 0
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -76.02700200 77.658521 0.00000 0.00000 1.13623 0 start
2 0.000D+00 0.185D-01 -76.05394858 74.074069 0.00000 0.00000 0.67659 1 diag
3 0.205D-01 0.115D-01 -76.06494797 75.651969 0.00000 0.00000 0.79035 2 diag
4 0.697D-02 0.109D-02 -76.06513247 75.560942 0.00000 0.00000 0.78677 3 diag
5 0.102D-02 0.295D-03 -76.06515090 75.574909 0.00000 0.00000 0.78548 4 diag
6 0.356D-03 0.564D-04 -76.06515200 75.573996 0.00000 0.00000 0.78521 5 diag
7 0.100D-03 0.110D-04 -76.06515205 75.574138 0.00000 0.00000 0.78510 6 diag
8 0.212D-04 0.219D-05 -76.06515205 75.574129 0.00000 0.00000 0.78506 7 diag
9 0.393D-05 0.275D-06 -76.06515205 75.574121 0.00000 0.00000 0.78506 8 diag
10 0.771D-06 0.556D-07 -76.06515205 75.574124 0.00000 0.00000 0.78506 9 orth
11 0.103D-06 0.104D-07 -76.06515205 75.574123 0.00000 0.00000 0.78506 9 diag
12 0.249D-07 0.148D-08 -76.06515205 75.574123 0.00000 0.00000 0.78506 9 diag
13 0.543D-08 0.412D-09 -76.06515205 75.574123 0.00000 0.00000 0.78506 0 orth
Final occupancy: 3 1 1 0
!RHF STATE 1.1 Energy -76.065152050507
Nuclear energy 9.18168047
One-electron energy -123.03389404
Two-electron energy 37.78706153
Virial quotient -1.00099628
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78505665
Dipole moment /Debye 0.00000000 0.00000000 1.99528427
Orbital energies:
1.1 2.1 3.1 4.1 5.1
-20.565185 -1.352343 -0.584981 0.101828 0.144893
1.2 2.2 3.2
-0.510438 0.145269 0.509069
1.3 2.3 3.3
-0.716939 0.120731 0.225743
1.4 2.4
0.481027 1.303859
HOMO 1.2 -0.510438 = -13.8897eV
LUMO 4.1 0.101828 = 2.7709eV
LUMO-HOMO 0.612267 = 16.6606eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 46.29 500 610 700 900 950 970 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 2.82 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 1.15 0.19 0.82
REAL TIME * 2.27 SEC
DISK USED * 86.13 MB
**********************************************************************************************************************************
PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
CCSD-F12 implementation by H.-J. Werner, 2007
Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010
Basis set AUG-CC-PVTZ/JKFIT generated. Number of basis functions: 196
Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 157
Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 198
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-08
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 1 ( 1 0 0 0 )
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
Number of external orbitals: 84 ( 32 17 25 10 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
MP2-F12 correlation treatment (H.-J. Werner, 2006)
==================================================
Using MP2-F12 with ansatz 3C(FIX)
Using projected zeroth-order Hamiltonian (+Z)
FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F DMAT=T NOFIK=T NOPAO=1 SOLVE=-1 USEPAO=0
EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
Optimizing Gaussian exponents for each gem_beta
Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646
Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 8.66D-16, Step= 4.23D-06, Delta= 1.28D-09
Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224
Symmetry turned off. Reference energy: -76.065152050507
All pairs explicitly correlated. Number of r12-pairs: 10
Excluding core orbitals from MO domains
AO(A)-basis ORBITAL loaded. Number of functions: 89
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 157
DF-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions: 196
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10
THRSW= 1.00D-07 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for Fock operators 0.98 sec
Construction of ABS:
Smallest eigenvalue of S 7.83E-04 (threshold= 1.00E-08)
Ratio eigmin/eigmax 1.31E-04 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 7.83E-04 (threshold= 7.83E-04, 0 functions deleted, 157 kept)
Construction of CABS:
Smallest eigenvalue of S 1.86E-06 (threshold= 1.00E-08)
Ratio eigmin/eigmax 1.86E-06 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 1.86E-06 (threshold= 1.86E-06, 0 functions deleted, 157 kept)
CPU time for CABS singles 0.01 sec
CABS-singles contribution of -0.00100840 patched into reference energy.
New reference energy -76.06616045
AO(A)-basis ORBITAL loaded. Number of functions: 89
RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 157
DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 198
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10
THRSW= 1.00D-07 THROV= 1.00D-12 THRAOF12= 1.00D-08
CPU time for 3-index integral evaluation 0.50 sec
CPU time for first half transformation 0.07 sec ( 2519.4 MFLOP/sec)
CPU time for tilde quantities 0.01 sec (10820.3 MFLOP/sec)
CPU time for assembly 0.03 sec (17837.5 MFLOP/sec)
CPU time for tranop_f12 0.03 sec (21731.0 MFLOP/sec)
CPU time for f12 integrals (total) 1.46 sec, Elapsed time: 1.50 sec
CPU time for f12 matrices (total) 0.02 sec, Elapsed time: 0.02 sec
Diagonal F12 approximation with fixed coefficients: TSING= 0.500, TTRIP= 0.250 (scaled by -1/beta)
DF-MP2-F12 energy corrections:
==============================
Approx. Singlet Triplet Total
DF-MP2-F12/3*C(DX,FIX) -0.025262720766 -0.003022172639 -0.028284893404
DF-MP2-F12/3*C(FIX) -0.023464675017 -0.002731587991 -0.026196263008
DF-MP2-F12/3C(FIX) -0.023388756755 -0.002827815611 -0.026216572366
DF-MP2-F12 correlation energies:
================================
Approx. Singlet Triplet Ecorr Total Energy
DF-MP2 -0.173855721329 -0.099225666975 -0.273081388303 -76.339241837658
DF-MP2-F12/3*C(DX,FIX) -0.199118442094 -0.102247839613 -0.301366281708 -76.367526731063
DF-MP2-F12/3*C(FIX) -0.197320396346 -0.101957254966 -0.299277651312 -76.365438100667
DF-MP2-F12/3C(FIX) -0.197244478084 -0.102053482586 -0.299297960670 -76.365458410025
SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333):
============================================================================
SCS-DF-MP2 -0.270367280601 -76.336527729956
SCS-DF-MP2-F12/3*C(DX,FIX) -0.302563008495 -76.368723457850
SCS-DF-MP2-F12/3*C(FIX) -0.300224545372 -76.366384994727
SCS-DF-MP2-F12/3C(FIX) -0.300193318420 -76.366353767775
Symmetry restored.
Symmetry transformation completed.
Number of N-1 electron functions: 4
Number of N-2 electron functions: 10
Number of singly external CSFs: 106
Number of doubly external CSFs: 14828
Total number of CSFs: 14935
Length of J-op integral file: 8.86 MB
Length of K-op integral file: 13.00 MB
Length of 3-ext integral record: 0.00 MB
Memory could be reduced to 1.10 Mwords without degradation in triples
Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.24 MW
Reference energy: -76.06616045
Adding F12 terms to K(Cij), methodcc=6, factor= 1.0
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT
1 1.06144147 -0.27342195 -76.33958240 -0.00029806 0.00546930 0.72D-03 0.95D-03 1 1 2.59 0.04
2 1.06464011 -0.27315489 -76.33931534 0.00026706 -0.00450560 0.12D-04 0.10D-03 2 2 2.62 0.04
3 1.06575392 -0.27327871 -76.33943916 -0.00012382 -0.00077471 0.84D-05 0.64D-05 3 3 2.67 0.04
4 1.06625881 -0.27329963 -76.33946008 -0.00002092 -0.00033776 0.41D-06 0.50D-06 4 4 2.71 0.04
5 1.06634460 -0.27329808 -76.33945853 0.00000155 -0.00001870 0.12D-06 0.31D-07 5 5 2.75 0.04
6 1.06636775 -0.27329683 -76.33945728 0.00000125 -0.00000384 0.99D-08 0.31D-08 6 6 2.79 0.04
7 1.06637371 -0.27329646 -76.33945691 0.00000037 -0.00000137 0.85D-09 0.23D-09 6 1 2.82 0.04
8 1.06637508 -0.27329652 -76.33945697 -0.00000006 -0.00000001 0.64D-10 0.25D-10 6 2 2.86 0.04
9 1.06637543 -0.27329652 -76.33945697 0.00000000 0.00000002 0.27D-11 0.16D-11 6 3 2.90 0.04
10 1.06637545 -0.27329652 -76.33945697 -0.00000000 0.00000004 0.39D-12 0.13D-12 6 4 2.93 0.04
Norm of t1 vector: 0.03493805 S-energy: -0.00000000 T1 diagnostic: 0.00873451
D1 diagnostic: 0.01746448
Adding energy correction from Wij-K(Fij), methodcc=6 factor= 1.0
CCSD correlation energy -0.273296517692
MP2-F12 correction (uncoupled) -0.025094100040
C*T doubles correction -0.000842472649
f12b correction 0.004273045523
Total CPU time for triples: 0.11 sec
RESULTS
=======
Reference energy -76.065152050507
F12 singles correction -0.001008398848
F12 singles corrections added to reference energy
New reference energy -76.066160449355
F12a singlet correction -0.023214846438
F12a triplet correction -0.002721726250
F12a total correction -0.025936572689
F12a corrections for ansatz F12/3C(FIX) added to CCSD energy
CCSD-F12a singlet pair energy -0.208494509510
CCSD-F12a triplet pair energy -0.090738577923
CCSD-F12a correlation energy -0.299233090381
Triples (T) contribution -0.008719126073
Total correlation energy -0.307952216454
CCSD-F12a total energy -76.365393539736
CCSD[T]-F12a energy -76.374403764275
CCSD-T-F12a energy -76.373985948193
!CCSD(T)-F12a total energy -76.374112665809
F12b corrections for ansatz F12/3C(FIX) added to CCSD(T)-F12a energy
CCSD-F12b singlet pair energy -0.204533033358
CCSD-F12b triplet pair energy -0.090427008551
CCSD-F12b correlation energy -0.294960044858
Triples (T) contribution -0.008719126073
Total correlation energy -0.303679170931
CCSD-F12b total energy -76.361120494213
CCSD[T]-F12b energy -76.370130718752
CCSD-T-F12b energy -76.369712902670
!CCSD(T)-F12b total energy -76.369839620286
Timing summary (sec):
STEP CPU(USER) SYS CPU(TOT) WALL
Transformation 0.02 0.02 0.04 0.04
CCSD iterations 0.41 0.07 0.48 0.49
Triples 0.11 0.01 0.12 0.12
MP2-F12 2.50 0.06 2.56 2.82
F12b energy 0.03 0.00 0.03 0.03
Program statistics:
Available memory in ccsd: 999999883
Min. memory needed in ccsd: 74516
Max. memory used in ccsd: 84748
Max. memory used in cckext: 120394 (11 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 49.05 500 610 700 900 950 970 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 2.87 700 1000 520 2100 7360 7350
GEOM BASIS MCVARS RHF F12ABS EF12
PROGRAMS * TOTAL CCSD(T) HF-SCF INT
CPU TIMES * 4.25 3.10 0.19 0.82
REAL TIME * 5.81 SEC
DISK USED * 88.68 MB
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /home/brent/programs/pbqff/tests/sic/opt/opt.log ***
Geometry optimization using default procedure for command CCSD(T)-F12
Geometry written to block 1 of record 700
Making model hessian for Z-matrix coordinates
Entering Rational Function Geometry Optimization
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -76.36983962 -76.36983962 -0.00000000 0.00000001 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000 19.59
END OF GEOMETRY OPTIMIZATION.
Optimized variables
OH= 0.95861424 ANG
HOH= 104.40102049 DEG
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
3
CCSD(T)-F12/CC-PVTZ-F12 ENERGY=-76.36983962
O 0.0000000000 0.0000000000 -0.0657441581
H 0.0000000000 0.7574590773 0.5217905246
H 0.0000000000 -0.7574590773 0.5217905246
**********************************************************************************************************************************
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 49.04 500 610 700 900 950 970 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 7 2.87 700 1000 520 2100 7360 7350 5600
GEOM BASIS MCVARS RHF F12ABS EF12 GINFO
PROGRAMS * TOTAL OPTG CCSD(T) HF-SCF INT
CPU TIMES * 23.84 19.59 3.10 0.19 0.82
REAL TIME * 27.13 SEC
DISK USED * 91.24 MB
**********************************************************************************************************************************
SETTING PBQFF = -76.47069850 AU
PBQFF = -76.369839620286 AU
CCSD(T)-F12/cc-pVTZ-F12//CCSD(T)-F12/cc-pVTZ-F12 energy= -76.369839620286
OPTG(CCSD(T)) CCSD(T)-F12 HF-SCF
-76.36983962 -76.36983962 -76.06515205
**********************************************************************************************************************************
Molpro calculation terminated