Primary working directories : /tmp/amir/577865.pople-m.science.uwa.edu.au Secondary working directories : /tmp/amir/577865.pople-m.science.uwa.edu.au Wavefunction directory : /home/amir/wfu/ Main file repository : /tmp/amir/577865.pople-m.science.uwa.edu.au/ SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a ARCHNAME : Linux/x86_64 FC : /usr/local/gcc/4.8.2/bin/gfortran FCVERSION : 4.8.2 BLASLIB : -L/usr/local/atlas/3.10.1/lib -lf77blas -lcblas -latlas id : uwa Nodes nprocs pople018 8 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf memory,200,M gthresh,energy=1d-10,grid=1d-6 explicit,singtrip_os=1,ansatz=3c(fix) ANGSTROM geomtyp=xyz geom={ O 0.000000 0.000000 0.117790 H 0.000000 0.755453 -0.471161 H 0.000000 -0.755453 -0.471161 } multiplicity=1 basis,cc-pvdz {rhf;wf,10,1,0} ! Set deepcorefreeze here c1 = 0 c2 = 0 c3 = 0 c4 = 0 c5 = 0 c6 = 0 c7 = 0 c8 = 0 ! should not need to change anything below this line proc asse_ccsd_f12b {hf} if(multiplicity.eq.1)then {ccsd-f12b,maxit=222,gem_beta=mygeminalbeta,df_basis=df,df_basis_exch=jk,ri_basis=ri,SCALE_TRIP=1} else {uccsd-f12b,maxit=222,gem_beta=mygeminalbeta,df_basis=df,df_basis_exch=jk,ri_basis=ri,SCALE_TRIP=1} endif endproc proc asse_ccsdt_f12b {hf} if(multiplicity.eq.1)then {ccsd(t)-f12b,maxit=222,gem_beta=mygeminalbeta,df_basis=df,df_basis_exch=jk,ri_basis=ri,SCALE_TRIP=1} else {uccsd(t)-f12b,maxit=222,gem_beta=mygeminalbeta,df_basis=df,df_basis_exch=jk,ri_basis=ri,SCALE_TRIP=1} endif endproc ! VTZ BASIS SET basis={ default,cc-pvtz-f12 set,df default,cc-pvtz-f12/mp2fit set,jk default,cc-pvtz-f12/jkfit set,ri default,cc-pvtz-f12/optri} set,mygeminalbeta=1.0 show,mygeminalbeta show,e* asse_ccsdt_f12b escf3=energr eccsdf123=energc eccsdf12corr3=eccsdf123-escf3 et3f12=energt(1)-eccsdf123 ! VQZ BASIS SET basis={ default,cc-pvqz-f12 set,df default,cc-pvqz-f12/mp2fit set,jk default,cc-pvqz-f12/jkfit set,ri default,cc-pvqz-f12/optri} set,mygeminalbeta=1.0 show,mygeminalbeta show,e* asse_ccsd_f12b escf4=energr eccsdf124=energc eccsdf12corr4=eccsdf124-escf4 ! ! frozen core relativistic step ! basis spd,H,vtz-dk;c spdf,B ,vtz-dk;c s,B,0.029140 p,B,0.020960 d,B,0.060400 f,B,0.163000 spdf,C ,vtz-dk;c s,C,0.044020 p,C,0.035690 d,C,0.100000 f,C,0.268000 spdf,N ,vtz-dk;c s,N,0.057600 p,N,0.049100 d,N,0.151000 f,N,0.364000 spdf,O ,vtz-dk;c s,O,0.073760 p,O,0.059740 d,O,0.214000 f,O,0.500000 spdf,F ,vtz-dk;c s,F,0.091580 p,F,0.073610 d,F,0.292000 f,F,0.724000 sp,AL,vtz-dk;c d,AL,1.57000000,0.333000000,0.111000000,0.0357000000 f,AL,vtz-dk;c s,AL,0.02210 p,AL,0.01460 f,AL,0.08580 sp,SI,vtz-dk;c d,SI,2.30300000,0.476000000,0.160000000,0.0551000000 f,SI,vtz-dk;c s,SI,0.03300 p,SI,0.02370 f,SI,0.12500 sp,P ,vtz-dk;c d,P ,3.12000000,0.648000000,0.218000000,0.0775000000 f,P ,vtz-dk;c s,P,0.04090 p,P,0.03070 f,P,0.16500 sp,S ,vtz-dk;c d,S ,3.75600000,0.812000000,0.273000000,0.101000000 f,S ,vtz-dk;c s,S,0.04970 p,S,0.03510 f,S,0.21800 sp,CL,vtz-dk;c d,CL,4.61000000,1.01100000,0.339000000,0.130000000 f,CL,vtz-dk;c s,CL,0.05910 p,CL,0.04190 f,CL,0.31200 end dkroll=1 if(multiplicity.eq.1)then hf {ccsd(t);maxit,120;} else hf {uccsd(t);maxit,120;} endif erelccsdw2=energc erelccsdtw2=energy ereltw2=erelccsdtw2-erelccsdw2 ! ! frozen core nonrelativistic step ! basis,aug-cc-pv(t+d)z,h=vtz dkroll=0 if(multiplicity.eq.1)then hf {ccsd(t);maxit,120;} else hf {uccsd(t);maxit,120;} endif show,e* enonrelccsdw2=energc enonrelccsdtw2=energy enonreltw2=enonrelccsdtw2-enonrelccsdw2 deltarelccsdw2=erelccsdw2-enonrelccsdw2 deltarelpartw2=ereltw2-enonreltw2 deltarelccsdtw2=deltarelccsdw2+deltarelpartw2 ! ! frozen core CCSD and (T) steps ! basis,aug-cc-pwCVTZ,h=cc-pVTZ if(multiplicity.eq.1)then hf {ccsd;maxit,120;} else hf {uccsd;maxit,120;} endif show,e* efcccsdw2=energc basis sp,h,cc-pVTZ;c spd,be,cc-pwCVTZ;c spd,b,cc-pwCVTZ;c spd,c,cc-pwCVTZ;c spd,n,cc-pwCVTZ;c spd,o,cc-pwCVTZ;c spd,f,cc-pwCVTZ;c spd,mg,cc-pwCVTZ;c spd,al,cc-pwCVTZ;c spd,si,cc-pwCVTZ;c spd,p,cc-pwCVTZ;c spd,s,cc-pwCVTZ;c spd,cl,cc-pwCVTZ;c end if(multiplicity.eq.1)then hf {ccsd(t);maxit,120;} else hf {uccsd(t);maxit,120;} endif show,e* efcccsdnof=energc efcccsdtnof=energy efctnof=efcccsdtnof-efcccsdnof ! ! all electron CCSD and (T) steps ! basis,aug-cc-pwCVTZ,h=cc-pVTZ if(multiplicity.eq.1)then hf {ccsd;maxit,120;core,c1,c2,c3,c4,c5,c6,c7,c8} else hf {uccsd;maxit,120;core,c1,c2,c3,c4,c5,c6,c7,c8} endif show,e* eeaccsdw2=energc basis sp,h,cc-pVTZ;c spd,be,cc-pwCVTZ;c spd,b,cc-pwCVTZ;c spd,c,cc-pwCVTZ;c spd,n,cc-pwCVTZ;c spd,o,cc-pwCVTZ;c spd,f,cc-pwCVTZ;c spd,mg,cc-pwCVTZ;c spd,al,cc-pwCVTZ;c spd,si,cc-pwCVTZ;c spd,p,cc-pwCVTZ;c spd,s,cc-pwCVTZ;c spd,cl,cc-pwCVTZ;c end if(multiplicity.eq.1)then hf {ccsd(t);maxit,120;core,c1,c2,c3,c4,c5,c6,c7,c8} else hf {uccsd(t);maxit,120;core,c1,c2,c3,c4,c5,c6,c7,c8} endif show,e* eeaccsdnof=energc eeaccsdtnof=energy eeatnof=eeaccsdtnof-eeaccsdnof escflimitw2=escf4 eccsdlimitw2=eccsdf12corr4+(eccsdf12corr4-eccsdf12corr3)/((4.0/3.0)^5.94 - 1.0) etlimitw2=0.987*et3f12 ecvccsdw2=eeaccsdw2-efcccsdw2 ecvpart=eeatnof-efctnof deltacvccsdtw2=1.1*ecvccsdw2+ecvpart ew2f12val=escflimitw2+eccsdlimitw2+etlimitw2 ew2f12all=escflimitw2+eccsdlimitw2+etlimitw2+deltacvccsdtw2 ew2f12allrel=escflimitw2+eccsdlimitw2+etlimitw2+deltacvccsdtw2+deltarelccsdtw2 show,escflimitw2,eccsdlimitw2,etlimitw2,deltarelccsdtw2,deltacvccsdtw2 show,ew2f12val,ew2f12all,ew2f12allrel Variables initialized (774), CPU time= 0.01 sec Commands initialized (547), CPU time= 0.01 sec, 516 directives. Default parameters read. Elapsed time= 0.19 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 15 May 2014 11:42:25 ********************************************************************************************************************************** LABEL * Linux-2.6.32-431.el6.x86_64/pople018(x86_64) 64 bit mpp version DATE: 11-Aug-18 TIME: 17:12:36 ********************************************************************************************************************************** SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a ********************************************************************************************************************************** THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 1.00D-10 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 SETTING GEOMTYP = XYZ ZUNIT=ANG SETTING MULTIPLICITY = 1.00000000 Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = CC-PVDZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVDZ selected for orbital group 1 Library entry O P cc-pVDZ selected for orbital group 1 Library entry O D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 41 NUMBER OF SYMMETRY AOS: 40 NUMBER OF CONTRACTIONS: 24 ( 11A1 + 4B1 + 7B2 + 2A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Eigenvalues of metric 1 0.176E-01 0.507E-01 0.159E+00 0.222E+00 0.512E+00 0.986E+00 0.101E+01 0.128E+01 2 0.183E+00 0.522E+00 0.110E+01 0.225E+01 3 0.445E-01 0.986E-01 0.170E+00 0.665E+00 0.103E+01 0.116E+01 0.254E+01 4 0.619E+00 0.133E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 2.097 MB (compressed) written to integral file (100.0%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1490. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1490 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 19290. AND WROTE 1420. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 12665. AND WROTE 13826. INTEGRALS IN 8 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC Node minimum: 1334. Node maximum: 2260. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.55 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.22 0.04 REAL TIME * 0.49 SEC DISK USED * 33.74 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -75.98851065 77.862078 0.00000 0.00000 -1.14657 0 start 2 0.000D+00 0.373D-01 -76.01812628 74.615533 0.00000 0.00000 -0.75409 1 diag 3 0.777D-01 0.195D-01 -76.02653450 75.932447 0.00000 0.00000 -0.82811 2 diag 4 0.253D-01 0.221D-02 -76.02675014 75.835581 0.00000 0.00000 -0.81599 3 diag 5 0.479D-02 0.586D-03 -76.02676743 75.847494 0.00000 0.00000 -0.81238 4 diag 6 0.148D-02 0.922D-04 -76.02676799 75.847461 0.00000 0.00000 -0.81175 5 diag 7 0.233D-03 0.134D-04 -76.02676800 75.847401 0.00000 0.00000 -0.81163 6 diag 8 0.415D-04 0.111D-05 -76.02676800 75.847393 0.00000 0.00000 -0.81163 7 diag 9 0.297D-05 0.115D-06 -76.02676800 75.847392 0.00000 0.00000 -0.81163 8 diag 10 0.281D-06 0.227D-07 -76.02676800 75.847392 0.00000 0.00000 -0.81163 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.026767997210 Nuclear energy 9.18919320 One-electron energy -123.13965725 Two-electron energy 37.92369605 Virial quotient -1.00052598 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.81162515 Dipole moment /Debye 0.00000000 0.00000000 -2.06281025 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.550758 -1.336673 -0.567259 0.185380 0.855505 1.2 2.2 3.2 -0.493243 1.200276 1.672353 1.3 2.3 3.3 -0.698199 0.256205 0.787501 1.4 2.4 1.477387 3.336783 HOMO 1.2 -0.493243 = -13.4218eV LUMO 4.1 0.185380 = 5.0444eV LUMO-HOMO 0.678623 = 18.4663eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.55 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.32 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.24 0.02 0.04 REAL TIME * 1.01 SEC DISK USED * 97.15 MB SF USED * 0.00 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING C1 = 0.00000000 SETTING C2 = 0.00000000 SETTING C3 = 0.00000000 SETTING C4 = 0.00000000 SETTING C5 = 0.00000000 SETTING C6 = 0.00000000 SETTING C7 = 0.00000000 SETTING C8 = 0.00000000 SETTING BASIS = CC-PVTZ-F12 SETTING MYGEMINALBETA = 1.00000000 MYGEMINALBETA = 1.00000000 EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.49324283 _ELUMO = 0.18537974 _ENERGY = -76.02676800 AU _ENUC = 9.18919320 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU Running procedure=ASSE_CCSDT_F12B 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 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 114 NUMBER OF SYMMETRY AOS: 103 NUMBER OF CONTRACTIONS: 89 ( 35A1 + 18B1 + 26B2 + 10A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 198 Attributes: Sphericals: T Basis set: JK Basis size: 196 Attributes: Sphericals: T Basis set: RI Basis size: 157 Attributes: Sphericals: T ********************************************************************************************************************************** Eigenvalues of metric 1 0.214E-03 0.574E-03 0.711E-03 0.158E-02 0.215E-02 0.394E-02 0.736E-02 0.174E-01 2 0.691E-03 0.993E-02 0.439E-01 0.839E-01 0.128E+00 0.220E+00 0.245E+00 0.364E+00 3 0.451E-03 0.794E-03 0.202E-02 0.438E-02 0.870E-02 0.136E-01 0.174E-01 0.450E-01 4 0.839E-02 0.889E-01 0.190E+00 0.314E+00 0.420E+00 0.585E+00 0.880E+00 0.127E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 24.642 MB (compressed) written to integral file (100.0%) Node minimum: 2.621 MB, node maximum: 3.670 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 260357. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 260357 RECORD LENGTH: 524288 Memory used in sort: 0.82 MW SORT1 READ 2963312. AND WROTE 236531. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.05 SEC SORT2 READ 1933140. AND WROTE 2124910. INTEGRALS IN 96 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 260357. Node maximum: 268562. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.65 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 0.87 700 1000 520 2100 200 1001 GEOM BASIS MCVARS RHF OPTIONS BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 0.53 0.28 0.02 0.04 REAL TIME * 1.56 SEC DISK USED * 113.72 MB SF USED * 0.00 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 35 18 26 10 Previous basis size: 11 4 7 2 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 0.999999 < 2.1| 2.1> = 0.999952 < 3.1| 3.1> = 0.999865 < 1.2| 1.2> = 0.999713 < 1.3| 1.3> = 0.999917 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.04509626 75.862368 0.00000 0.00000 -0.81217 0 start 2 0.000D+00 0.155D-01 -76.06403005 75.582741 0.00000 0.00000 -0.76151 1 diag 3 0.242D-01 0.207D-02 -76.06506891 75.642001 0.00000 0.00000 -0.78071 2 diag 4 0.372D-02 0.560D-03 -76.06516123 75.555164 0.00000 0.00000 -0.78018 3 diag 5 0.755D-03 0.317D-03 -76.06518013 75.588541 0.00000 0.00000 -0.78521 4 diag 6 0.327D-03 0.787D-04 -76.06518211 75.584107 0.00000 0.00000 -0.78658 5 diag 7 0.122D-03 0.117D-04 -76.06518215 75.584297 0.00000 0.00000 -0.78662 6 diag 8 0.192D-04 0.259D-05 -76.06518215 75.584223 0.00000 0.00000 -0.78662 7 orth 9 0.475D-05 0.586D-06 -76.06518215 75.584234 0.00000 0.00000 -0.78662 8 diag 10 0.105D-05 0.842D-07 -76.06518215 75.584233 0.00000 0.00000 -0.78662 9 diag 11 0.159D-06 0.154D-07 -76.06518215 75.584233 0.00000 0.00000 -0.78662 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.065182151580 Nuclear energy 9.18919320 One-electron energy -123.04649171 Two-electron energy 37.79211636 Virial quotient -1.00095334 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78661785 Dipole moment /Debye 0.00000000 0.00000000 -1.99925221 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.565182 -1.352916 -0.585669 0.101696 0.144974 1.2 2.2 3.2 -0.510580 0.145251 0.508649 1.3 2.3 3.3 -0.716783 0.120805 0.225694 1.4 2.4 0.481300 1.303855 HOMO 1.2 -0.510580 = -13.8936eV LUMO 4.1 0.101696 = 2.7673eV LUMO-HOMO 0.612276 = 16.6609eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.65 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 0.95 700 1000 520 2100 200 1001 2102 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF PROGRAMS * TOTAL HF INT RHF INT CPU TIMES * 0.56 0.02 0.28 0.02 0.04 REAL TIME * 2.04 SEC DISK USED * 120.82 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 198 Attributes: Sphericals: T Basis set: JK Basis size: 196 Attributes: Sphericals: T Basis set: RI Basis size: 157 Attributes: Sphericals: T 1PROGRAM * 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 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10 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 2102.2 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= 8.43D-16, Step= 4.28D-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: -76.065182151580 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 RI loaded. Number of functions: 157 DF-basis JK loaded. Number of functions: 196 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for Fock operators 0.92 sec Construction of ABS: Smallest eigenvalue of S 8.34E-04 (threshold= 1.00E-08) Ratio eigmin/eigmax 5.25E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 8.34E-04 (threshold= 8.34E-04, 0 functions deleted, 157 kept) Construction of CABS: Smallest eigenvalue of S 1.85E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.85E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.85E-06 (threshold= 1.85E-06, 0 functions deleted, 157 kept) CPU time for CABS singles 0.06 sec CABS-singles contribution of -0.00101001 patched into reference energy. New reference energy -76.06619217 AO(A)-basis ORBITAL loaded. Number of functions: 89 RI(R)-basis RI loaded. Number of functions: 157 DF-basis DF loaded. Number of functions: 198 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for 3-index integral evaluation 0.14 sec CPU time for assembly 0.01 sec ( 9332.5 MFLOP/sec) CPU time for tranop_f12 0.03 sec ( 2221.5 MFLOP/sec) CPU time for f12 integrals (total) 0.78 sec, Elapsed time: 0.80 sec F12-matrices built in 5 passes. F12-matrices built in 5 passes. F12-matrices built in 5 passes. F12-matrices built in 5 passes. FC-matrix built in 5 passes. CPU time for f12 matrices (total) 0.01 sec, Elapsed time: 0.01 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) -0.025265939131 -0.003023010822 -0.028288949953 DF-MP2-F12/3*C(FIX) -0.023466641138 -0.002732245096 -0.026198886234 DF-MP2-F12/3C(FIX) -0.023390560531 -0.002828474767 -0.026219035298 DF-MP2-F12 correlation energies: ================================ Approx. Singlet Triplet Ecorr Total Energy DF-MP2 -0.173829847233 -0.099214895534 -0.273044742767 -76.339236909111 DF-MP2-F12/3*C(DX,FIX) -0.199095786364 -0.102237906356 -0.301333692720 -76.367525859064 DF-MP2-F12/3*C(FIX) -0.197296488371 -0.101947140630 -0.299243629002 -76.365435795346 DF-MP2-F12/3C(FIX) -0.197220407764 -0.102043370301 -0.299263778065 -76.365455944409 SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333): ============================================================================ SCS-DF-MP2 -0.270329529457 -76.336521695800 SCS-DF-MP2-F12/3*C(DX,FIX) -0.302529640925 -76.368721807269 SCS-DF-MP2-F12/3*C(FIX) -0.300189562438 -76.366381728782 SCS-DF-MP2-F12/3C(FIX) -0.300158141949 -76.366350308293 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 Pair and operator lists are different Length of J-op integral file: 8.83 MB Length of K-op integral file: 12.98 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 1.34 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.25 MW Reference energy: -76.06619217 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 1 1.06140586 -0.27339021 -76.33958238 -0.00030301 0.00545866 0.71D-03 0.95D-03 1 1 1.86 2 1.06459908 -0.27312245 -76.33931462 0.00026776 -0.00450102 0.12D-04 0.10D-03 2 2 1.86 3 1.06571001 -0.27324593 -76.33943809 -0.00012348 -0.00077325 0.84D-05 0.64D-05 3 3 1.87 4 1.06621353 -0.27326680 -76.33945896 -0.00002087 -0.00033709 0.41D-06 0.50D-06 4 4 1.88 5 1.06629906 -0.27326525 -76.33945741 0.00000155 -0.00001864 0.12D-06 0.30D-07 5 5 1.89 6 1.06632214 -0.27326399 -76.33945616 0.00000125 -0.00000383 0.99D-08 0.31D-08 6 6 1.89 7 1.06632808 -0.27326363 -76.33945579 0.00000037 -0.00000136 0.84D-09 0.23D-09 6 1 1.90 8 1.06632944 -0.27326369 -76.33945585 -0.00000006 -0.00000001 0.63D-10 0.25D-10 6 2 1.91 9 1.06632979 -0.27326368 -76.33945585 0.00000000 0.00000002 0.26D-11 0.16D-11 6 3 1.92 10 1.06632980 -0.27326368 -76.33945585 -0.00000000 0.00000004 0.38D-12 0.12D-12 6 4 1.92 11 1.06632981 -0.27326368 -76.33945585 0.00000000 -0.00000001 0.65D-13 0.15D-13 6 5 1.93 12 1.06632981 -0.27326368 -76.33945585 -0.00000000 0.00000000 0.95D-14 0.25D-14 6 6 1.94 13 1.06632981 -0.27326368 -76.33945585 -0.00000000 0.00000000 0.99D-15 0.34D-15 6 1 1.95 14 1.06632980 -0.27326368 -76.33945585 -0.00000000 0.00000000 0.11D-15 0.28D-16 6 2 1.95 15 1.06632980 -0.27326368 -76.33945585 -0.00000000 0.00000000 0.98D-17 0.32D-17 6 3 1.96 Norm of t1 vector: 0.03490923 S-energy: 0.00000000 T1 diagnostic: 0.00872731 D1 diagnostic: 0.01745194 Adding energy correction from Wij-K(Fij), methodcc=6 factor= 1.0 CCSD correlation energy -0.273263683606 MP2-F12 correction (uncoupled) -0.025096712669 C*T doubles correction -0.000842572460 U*T singles correction 0.000000000000 f12b correction 0.004272555340 Total F12 correction -0.021666729789 Total CPU time for triples: 0.03 sec Ecorr(MP2) -0.273087203880 Ecorr(MP2-F12) -0.299306239178 Scale factor for triples energy 1.096009754120 RESULTS ======= Reference energy -76.065182151580 F12 singles correction -0.001010014763 F12 singles corrections added to reference energy New reference energy -76.066192166344 F12b singlet correction -0.019255951392 F12b triplet correction -0.002410778396 F12b total correction -0.021666729789 CCSD-F12b singlet pair energy -0.204502976887 CCSD-F12b triplet pair energy -0.090427436940 CCSD-F12b correlation energy -0.294930413395 Triples (T) contribution (scaled) -0.009550440506 Total correlation energy -0.304480853901 CCSD-F12b total energy -76.361122579739 CCSD[T]-F12b energy -76.370991629304 CCSD-T-F12b energy -76.370534328075 !CCSD(T)-F12b total energy -76.370673020245 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.03 0.01 0.04 0.04 CCSD iterations 0.11 0.03 0.14 0.20 Triples 0.03 0.00 0.03 0.04 MP2-F12 1.82 0.03 1.85 2.03 F12b energy 0.01 0.00 0.01 0.00 Program statistics: Available memory in ccsd: 199999786 Min. memory needed in ccsd: 76174 Max. memory used in ccsd: 86584 Max. memory used in cckext: 121844 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 10.47 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 9 1.00 700 1000 520 2100 200 1001 2102 7360 7350 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 PROGRAMS * TOTAL CCSD(T) HF INT RHF INT CPU TIMES * 2.68 2.10 0.02 0.28 0.02 0.04 REAL TIME * 4.59 SEC DISK USED * 125.36 MB SF USED * 39.39 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING ESCF3 = -76.06619217 AU SETTING ECCSDF123 = -76.36112258 AU SETTING ECCSDF12CORR3 = -0.29493041 AU SETTING ET3F12 = -0.00955044 AU SETTING BASIS = CC-PVQZ-F12 SETTING MYGEMINALBETA = 1.00000000 MYGEMINALBETA = 1.00000000 ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.51057950 _ELUMO = 0.10169601 _EMP2 = -76.33927937 AU _EMP2_SING = -0.17391847 AU _EMP2_TRIP = -0.09916873 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.33659932 AU _ECSING = -0.20450298 AU _ECTRIP = -0.09042744 AU _EF12 = -0.02621904 AU _EF12_SING = -0.02339056 AU _EF12_TRIP = -0.00282847 AU _EF12_RHFRELAX = -0.00101001 AU _EF12_SINGLES = -0.00101001 AU _EF12_SCS = -0.02982861 AU _EF12_STRONG = -0.02621904 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S = -0.02619889 AU _EF12S_SING = -0.02346664 AU _EF12S_TRIP = -0.00273225 AU _EF12S_SCS = -0.02986003 AU _EF12S_STRONG = -0.02619889 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D = -0.02828895 AU _EF12D_SING = -0.02526594 AU _EF12D_TRIP = -0.00302301 AU _EF12D_SCS = -0.03220011 AU _EF12D_STRONG = -0.02828895 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.36112258 AU _ENERG_CC = 0.00000000 AU _ENERG_CV = 0.00000000 AU _ENERG_VV = -0.29493041 AU _ENERGR = -76.06619217 AU _ENERGT(1:3) = [ -76.37067302 -76.37099163 -76.37053433] AU _ENERGY = -76.37067302 AU _ENUC = 9.18919320 AU _ECDIAG = -0.09216047 AU _EPDIAG = -0.09216047 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU Running procedure=ASSE_CCSD_F12B Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVQZ-F12 selected for orbital group 1 Library entry O P cc-pVQZ-F12 selected for orbital group 1 Library entry O D cc-pVQZ-F12 selected for orbital group 1 Library entry O F cc-pVQZ-F12 selected for orbital group 1 Library entry O G cc-pVQZ-F12 selected for orbital group 1 Library entry H S cc-pVQZ-F12 selected for orbital group 2 Library entry H P cc-pVQZ-F12 selected for orbital group 2 Library entry H D cc-pVQZ-F12 selected for orbital group 2 Library entry H F cc-pVQZ-F12 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 210 NUMBER OF SYMMETRY AOS: 175 NUMBER OF CONTRACTIONS: 155 ( 57A1 + 32B1 + 44B2 + 22A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T ********************************************************************************************************************************** Eigenvalues of metric 1 0.606E-04 0.201E-03 0.370E-03 0.442E-03 0.545E-03 0.813E-03 0.103E-02 0.263E-02 2 0.422E-03 0.827E-03 0.133E-01 0.170E-01 0.261E-01 0.326E-01 0.452E-01 0.106E+00 3 0.243E-04 0.280E-03 0.440E-03 0.493E-03 0.908E-03 0.162E-02 0.391E-02 0.609E-02 4 0.132E-02 0.147E-01 0.215E-01 0.438E-01 0.518E-01 0.165E+00 0.184E+00 0.254E+00 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 191.889 MB (compressed) written to integral file ( 96.7%) Node minimum: 20.447 MB, node maximum: 27.001 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2342330. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2342330 RECORD LENGTH: 524288 Memory used in sort: 2.90 MW SORT1 READ 24733053. AND WROTE 2145072. INTEGRALS IN 7 RECORDS. CPU TIME: 0.47 SEC, REAL TIME: 0.49 SEC SORT2 READ 17271045. AND WROTE 18828970. INTEGRALS IN 624 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.13 SEC Node minimum: 2341904. Node maximum: 2360003. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.84 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 1.03 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS PROGRAMS * TOTAL INT CCSD(T) HF INT RHF INT CPU TIMES * 3.72 1.04 2.10 0.02 0.28 0.02 0.04 REAL TIME * 5.88 SEC DISK USED * 492.35 MB SF USED * 39.39 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2102.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 57 32 44 22 Previous basis size: 35 18 26 10 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 1.000000 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999994 < 1.2| 1.2> = 0.999990 < 1.3| 1.3> = 0.999994 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.06657878 75.584732 0.00000 0.00000 -0.78643 0 start 2 0.000D+00 0.350D-02 -76.06713291 75.597145 0.00000 0.00000 -0.78427 1 diag 3 0.571D-02 0.178D-03 -76.06713550 75.590763 0.00000 0.00000 -0.78361 2 diag 4 0.347D-03 0.175D-04 -76.06713554 75.595141 0.00000 0.00000 -0.78375 3 diag 5 0.366D-04 0.996D-05 -76.06713556 75.593422 0.00000 0.00000 -0.78362 4 diag 6 0.810D-05 0.890D-06 -76.06713556 75.593484 0.00000 0.00000 -0.78361 5 diag 7 0.309D-05 0.190D-06 -76.06713556 75.593477 0.00000 0.00000 -0.78361 6 diag 8 0.317D-06 0.408D-07 -76.06713556 75.593477 0.00000 0.00000 -0.78362 7 orth 9 0.132D-06 0.927D-08 -76.06713556 75.593477 0.00000 0.00000 -0.78362 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.067135559209 Nuclear energy 9.18919320 One-electron energy -123.05306712 Two-electron energy 37.79673837 Virial quotient -1.00091865 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78361535 Dipole moment /Debye 0.00000000 0.00000000 -1.99162109 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.564338 -1.352595 -0.585618 0.084532 0.104284 1.2 2.2 3.2 -0.510589 0.113444 0.434426 1.3 2.3 3.3 -0.716655 0.095598 0.188035 1.4 2.4 0.410579 1.066346 HOMO 1.2 -0.510589 = -13.8938eV LUMO 4.1 0.084532 = 2.3002eV LUMO-HOMO 0.595121 = 16.1941eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.85 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 1.20 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT RHF INT CPU TIMES * 3.84 0.12 1.04 2.10 0.02 0.28 0.02 0.04 REAL TIME * 6.18 SEC DISK USED * 492.35 MB SF USED * 39.39 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * 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 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-10 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 150 ( 54 31 43 22 ) Molecular orbitals read from record 2101.2 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= 8.43D-16, Step= 4.28D-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: -76.067135559209 All pairs explicitly correlated. Number of r12-pairs: 10 Excluding core orbitals from MO domains AO(A)-basis ORBITAL loaded. Number of functions: 155 RI(R)-basis RI loaded. Number of functions: 186 DF-basis JK loaded. Number of functions: 294 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for Fock operators 2.86 sec Construction of ABS: Smallest eigenvalue of S 2.85E-04 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.97E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.85E-04 (threshold= 2.85E-04, 0 functions deleted, 186 kept) Construction of CABS: Smallest eigenvalue of S 3.31E-07 (threshold= 1.00E-08) Ratio eigmin/eigmax 3.31E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.31E-07 (threshold= 3.31E-07, 0 functions deleted, 186 kept) CPU time for CABS singles 0.13 sec CABS-singles contribution of -0.00012364 patched into reference energy. New reference energy -76.06725920 AO(A)-basis ORBITAL loaded. Number of functions: 155 RI(R)-basis RI loaded. Number of functions: 186 DF-basis DF loaded. Number of functions: 328 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for 3-index integral evaluation 0.41 sec CPU time for first half transformation 0.03 sec ( 2984.2 MFLOP/sec) CPU time for second half transformation 0.02 sec ( 89.0 MFLOP/sec) CPU time for fitting 0.02 sec ( 161.4 MFLOP/sec) CPU time for tilde quantities 0.01 sec ( 8111.8 MFLOP/sec) CPU time for assembly 0.05 sec ( 6511.6 MFLOP/sec) CPU time for tranop_f12 0.07 sec ( 4382.7 MFLOP/sec) CPU time for f12 integrals (total) 2.15 sec, Elapsed time: 2.20 sec F12-matrices built in 5 passes. F12-matrices built in 5 passes. F12-matrices built in 5 passes. F12-matrices built in 5 passes. FC-matrix built in 5 passes. CPU time for f12 matrices (total) 0.05 sec, Elapsed time: 0.09 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) -0.013019625912 -0.000960698896 -0.013980324808 DF-MP2-F12/3*C(FIX) -0.012433900467 -0.000868320832 -0.013302221299 DF-MP2-F12/3C(FIX) -0.012364086658 -0.000876927397 -0.013241014055 DF-MP2-F12 correlation energies: ================================ Approx. Singlet Triplet Ecorr Total Energy DF-MP2 -0.185662280465 -0.101331281538 -0.286993562003 -76.354252759416 DF-MP2-F12/3*C(DX,FIX) -0.198681906377 -0.102291980434 -0.300973886811 -76.368233084224 DF-MP2-F12/3*C(FIX) -0.198096180933 -0.102199602370 -0.300295783302 -76.367554980716 DF-MP2-F12/3C(FIX) -0.198026367124 -0.102208208935 -0.300234576058 -76.367493773472 SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333): ============================================================================ SCS-DF-MP2 -0.285845311737 -76.353104509151 SCS-DF-MP2-F12/3*C(DX,FIX) -0.302066631033 -76.369325828447 SCS-DF-MP2-F12/3*C(FIX) -0.301306280816 -76.368565478229 SCS-DF-MP2-F12/3C(FIX) -0.301227859441 -76.368487056854 Symmetry restored. Symmetry transformation completed. Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 182 Number of doubly external CSFs: 46468 Total number of CSFs: 46651 Pair and operator lists are different Length of J-op integral file: 19.77 MB Length of K-op integral file: 29.76 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.16 sec, npass= 1 Memory used: 0.84 MW Reference energy: -76.06725920 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 1 1.06225840 -0.28641520 -76.35367440 0.00061721 0.00628623 0.73D-03 0.97D-03 1 1 5.54 2 1.06551693 -0.28651703 -76.35377623 -0.00010184 -0.00467433 0.14D-04 0.10D-03 2 2 5.58 3 1.06675281 -0.28660703 -76.35386623 -0.00009000 -0.00091467 0.68D-05 0.60D-05 3 3 5.62 4 1.06720391 -0.28661824 -76.35387744 -0.00001121 -0.00024877 0.41D-06 0.53D-06 4 4 5.67 5 1.06728836 -0.28661639 -76.35387559 0.00000185 -0.00002395 0.13D-06 0.36D-07 5 5 5.72 6 1.06731554 -0.28661433 -76.35387352 0.00000207 -0.00000538 0.12D-07 0.30D-08 6 6 5.76 7 1.06732161 -0.28661397 -76.35387317 0.00000035 -0.00000078 0.85D-09 0.29D-09 6 1 5.80 8 1.06732296 -0.28661396 -76.35387316 0.00000001 0.00000007 0.78D-10 0.25D-10 6 2 5.84 9 1.06732332 -0.28661394 -76.35387314 0.00000002 -0.00000001 0.34D-11 0.26D-11 6 3 5.88 10 1.06732335 -0.28661394 -76.35387314 -0.00000000 0.00000004 0.56D-12 0.20D-12 6 4 5.92 11 1.06732334 -0.28661394 -76.35387314 0.00000000 0.00000001 0.70D-13 0.22D-13 6 6 5.97 12 1.06732334 -0.28661394 -76.35387314 -0.00000000 0.00000000 0.11D-13 0.24D-14 6 5 6.01 13 1.06732334 -0.28661394 -76.35387314 -0.00000000 -0.00000000 0.12D-14 0.51D-15 6 2 6.05 14 1.06732334 -0.28661394 -76.35387314 -0.00000000 -0.00000000 0.11D-15 0.28D-16 6 1 6.10 15 1.06732334 -0.28661394 -76.35387314 0.00000000 -0.00000000 0.19D-16 0.48D-17 6 3 6.14 Norm of t1 vector: 0.03509144 S-energy: -0.00000000 T1 diagnostic: 0.00877286 D1 diagnostic: 0.01773141 Adding energy correction from Wij-K(Fij), methodcc=6 factor= 1.0 CCSD correlation energy -0.286613938898 MP2-F12 correction (uncoupled) -0.013100764205 C*T doubles correction -0.000154237614 U*T singles correction 0.000000000000 f12b correction 0.002568825308 Total F12 correction -0.010686176512 RESULTS ======= Reference energy -76.067135559209 F12 singles correction -0.000123638205 F12 singles corrections added to reference energy New reference energy -76.067259197413 F12b singlet correction -0.009936978358 F12b triplet correction -0.000749198154 F12b total correction -0.010686176512 CCSD-F12b singlet pair energy -0.206603308330 CCSD-F12b triplet pair energy -0.090696806048 CCSD-F12b correlation energy -0.297300115410 !CCSD-F12b total energy -76.364559312823 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.17 0.02 0.19 0.19 CCSD iterations 0.64 0.09 0.73 0.79 MP2-F12 5.33 0.06 5.39 5.46 F12b energy 0.03 0.01 0.04 0.06 Program statistics: Available memory in ccsd: 199999786 Min. memory needed in ccsd: 226662 Max. memory used in ccsd: 260360 Max. memory used in cckext: 352840 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 22.66 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 11 1.20 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 RHF PROGRAMS * TOTAL CCSD HF INT CCSD(T) HF INT RHF INT CPU TIMES * 10.13 6.29 0.12 1.04 2.10 0.02 0.28 0.02 0.04 REAL TIME * 12.91 SEC DISK USED * 508.63 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING ESCF4 = -76.06725920 AU SETTING ECCSDF124 = -76.36455931 AU SETTING ECCSDF12CORR4 = -0.29730012 AU SETTING BASIS = USERDEF SETTING DKROLL = 1.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry O S VTZ-DK selected for orbital group 1 Library entry O P VTZ-DK selected for orbital group 1 Library entry O D VTZ-DK selected for orbital group 1 Library entry O F VTZ-DK selected for orbital group 1 Library entry H S VTZ-DK selected for orbital group 2 Library entry H P VTZ-DK selected for orbital group 2 Library entry H D VTZ-DK 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 101 NUMBER OF SYMMETRY AOS: 90 NUMBER OF CONTRACTIONS: 74 ( 29A1 + 15B1 + 21B2 + 9A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T One-electron integrals computed with SEWARD 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used. Computing Douglas-Kroll integrals AO integral compression algorithm 1 Integral accuracy 1.0D-14 12.059 MB (compressed) written to integral file (100.0%) Node minimum: 1.311 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 125513. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 125513 RECORD LENGTH: 524288 Memory used in sort: 0.68 MW SORT1 READ 1370810. AND WROTE 112871. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.06 SEC SORT2 READ 918429. AND WROTE 1023891. INTEGRALS IN 48 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 125513. Node maximum: 129731. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Eigenvalues of metric 1 0.671E-03 0.435E-02 0.514E-02 0.698E-02 0.201E-01 0.433E-01 0.781E-01 0.112E+00 2 0.287E-01 0.504E-01 0.168E+00 0.257E+00 0.305E+00 0.382E+00 0.436E+00 0.627E+00 3 0.106E-02 0.610E-02 0.153E-01 0.234E-01 0.490E-01 0.737E-01 0.169E+00 0.209E+00 4 0.422E-01 0.138E+00 0.351E+00 0.453E+00 0.711E+00 0.880E+00 0.141E+01 0.180E+01 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 7.68 500 610 700 900 950 970 1003 129 960 1700 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER 1101 1401 1411 1412 1650 1100 1400 1410 1200 1210 SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01 1080 1600 AOSYM SMH 2 12 1.36 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 RHF BASIS PROGRAMS * TOTAL INT CCSD HF INT CCSD(T) HF INT RHF INT CPU TIMES * 10.36 0.23 6.29 0.12 1.04 2.10 0.02 0.28 0.02 0.04 REAL TIME * 13.81 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 29 15 21 9 Previous basis size: 57 32 44 22 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999988 < 3.1| 3.1> = 0.999969 < 1.2| 1.2> = 0.999939 < 1.3| 1.3> = 0.999978 Molecular orbital dump at record 2103.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.11194492 75.598163 0.00000 0.00000 -0.78647 0 start 2 0.000D+00 0.311D-02 -76.11207989 75.611922 0.00000 0.00000 -0.78810 1 diag 3 0.198D-02 0.156D-03 -76.11208155 75.601829 0.00000 0.00000 -0.78801 2 diag 4 0.201D-03 0.427D-04 -76.11208167 75.607710 0.00000 0.00000 -0.78842 3 diag 5 0.417D-04 0.173D-04 -76.11208170 75.605446 0.00000 0.00000 -0.78827 4 diag 6 0.158D-04 0.261D-05 -76.11208170 75.605587 0.00000 0.00000 -0.78825 5 diag 7 0.326D-05 0.414D-06 -76.11208170 75.605582 0.00000 0.00000 -0.78824 6 diag 8 0.765D-06 0.827D-07 -76.11208170 75.605582 0.00000 0.00000 -0.78823 7 orth 9 0.150D-06 0.156D-07 -76.11208170 75.605582 0.00000 0.00000 -0.78823 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.112081704583 Nuclear energy 9.18919320 One-electron energy -123.10406595 Two-electron energy 37.80279105 Virial quotient -0.99664538 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78823376 Dipole moment /Debye 0.00000000 0.00000000 -2.00335917 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.582356 -1.355015 -0.585429 0.112184 0.172069 1.2 2.2 3.2 -0.510126 0.170759 0.634500 1.3 2.3 3.3 -0.716317 0.142276 0.256623 1.4 2.4 0.616220 1.176025 HOMO 1.2 -0.510126 = -13.8812eV LUMO 4.1 0.112184 = 3.0527eV LUMO-HOMO 0.622309 = 16.9339eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 7.68 500 610 700 900 950 970 1003 129 960 1700 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER 1101 1401 1411 1412 1650 1100 1400 1410 1200 1210 SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01 1080 1600 AOSYM SMH 2 13 1.42 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 RHF BASIS RHF PROGRAMS * TOTAL HF INT CCSD HF INT CCSD(T) HF INT RHF INT CPU TIMES * 10.39 0.03 0.23 6.29 0.12 1.04 2.10 0.02 0.28 0.02 0.04 REAL TIME * 14.46 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 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: 69 ( 26 14 20 9 ) Molecular orbitals read from record 2103.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 86 Number of doubly external CSFs: 9985 Total number of CSFs: 10072 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.11 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.88 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.17 MW Reference energy: -76.11208170 MP2 singlet pair energy: -0.17013939 MP2 triplet pair energy: -0.09765437 MP2 correlation energy: -0.26779376 MP2 total energy: -76.37987546 SCS-MP2 correlation energy: -0.26492998 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.37701169 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.06286161 -0.27219127 -76.38427298 -0.00439752 0.00108315 0.84D-03 0.95D-03 1 1 0.02 2 1.06647987 -0.27249889 -76.38458060 -0.00030762 -0.00475314 0.99D-05 0.11D-03 2 2 0.03 3 1.06778683 -0.27257162 -76.38465332 -0.00007273 -0.00086872 0.93D-05 0.47D-05 3 3 0.03 4 1.06820926 -0.27256655 -76.38464826 0.00000507 -0.00019937 0.32D-06 0.48D-06 4 4 0.03 5 1.06828631 -0.27256402 -76.38464572 0.00000253 -0.00002275 0.14D-06 0.25D-07 5 5 0.04 6 1.06831528 -0.27256104 -76.38464274 0.00000298 -0.00000640 0.68D-08 0.19D-08 6 6 0.04 7 1.06831958 -0.27256103 -76.38464273 0.00000001 -0.00000026 0.67D-09 0.21D-09 6 1 0.05 8 1.06832071 -0.27256095 -76.38464265 0.00000008 0.00000036 0.35D-10 0.13D-10 6 2 0.05 9 1.06832101 -0.27256092 -76.38464263 0.00000003 -0.00000008 0.31D-11 0.14D-11 6 3 0.06 10 1.06832100 -0.27256093 -76.38464263 -0.00000000 0.00000004 0.46D-12 0.13D-12 6 4 0.06 11 1.06832100 -0.27256092 -76.38464263 0.00000000 -0.00000001 0.78D-13 0.16D-13 6 5 0.07 12 1.06832099 -0.27256093 -76.38464263 -0.00000000 0.00000000 0.72D-14 0.18D-14 6 6 0.07 13 1.06832099 -0.27256093 -76.38464263 0.00000000 0.00000000 0.65D-15 0.23D-15 6 1 0.08 14 1.06832099 -0.27256093 -76.38464263 -0.00000000 0.00000000 0.69D-16 0.20D-16 6 2 0.08 15 1.06832099 -0.27256093 -76.38464263 0.00000000 0.00000000 0.26D-17 0.19D-17 6 4 0.09 16 1.06832099 -0.27256093 -76.38464263 0.00000000 -0.00000000 0.17D-18 0.95D-19 6 3 0.09 Norm of t1 vector: 0.03883593 S-energy: 0.00000000 T1 diagnostic: 0.00970898 D1 diagnostic: 0.02047492 Total CPU time for triples: 0.02 sec RESULTS ======= Reference energy -76.112081704583 CCSD singlet pair energy -0.185815472526 CCSD triplet pair energy -0.086745454438 CCSD correlation energy -0.272560926595 Triples (T) contribution -0.008552171942 Total correlation energy -0.281113098537 CCSD total energy -76.384642631178 CCSD[T] energy -76.393503267262 CCSD-T energy -76.393024534874 !CCSD(T) total energy -76.393194803120 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.03 CCSD iterations 0.07 0.02 0.09 0.26 Triples 0.02 0.00 0.02 0.02 Program statistics: Available memory in ccsd: 199999836 Min. memory needed in ccsd: 51969 Max. memory used in ccsd: 59247 Max. memory used in cckext: 88812 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 23 9.28 500 610 700 900 950 970 1003 129 960 1700 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER 1101 1401 1411 1412 1650 1100 1400 1410 1200 1210 SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01 1080 1600 1380 AOSYM SMH JKOP 2 13 1.42 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 RHF BASIS RHF PROGRAMS * TOTAL CCSD(T) HF INT CCSD HF INT CCSD(T) HF INT RHF CPU TIMES * 10.64 0.24 0.03 0.23 6.29 0.12 1.04 2.10 0.02 0.28 0.02 REAL TIME * 15.12 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING ERELCCSDW2 = -76.38464263 AU SETTING ERELCCSDTW2 = -76.39319480 AU SETTING ERELTW2 = -0.00855217 AU SETTING BASIS = AUG-CC-PV(T+D)Z,H=VTZ SETTING DKROLL = 0.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pvtz selected for orbital group 1 Library entry O P aug-cc-pvtz selected for orbital group 1 Library entry O D aug-cc-pvtz selected for orbital group 1 Library entry O F aug-cc-pvtz selected for orbital group 1 Library entry H S cc-pVTZ selected for orbital group 2 Library entry H P cc-pVTZ selected for orbital group 2 Library entry H D 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 101 NUMBER OF SYMMETRY AOS: 90 NUMBER OF CONTRACTIONS: 74 ( 29A1 + 15B1 + 21B2 + 9A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T Eigenvalues of metric 1 0.671E-03 0.435E-02 0.514E-02 0.697E-02 0.201E-01 0.432E-01 0.781E-01 0.112E+00 2 0.287E-01 0.503E-01 0.168E+00 0.257E+00 0.305E+00 0.382E+00 0.436E+00 0.627E+00 3 0.106E-02 0.610E-02 0.153E-01 0.234E-01 0.490E-01 0.737E-01 0.169E+00 0.209E+00 4 0.422E-01 0.138E+00 0.351E+00 0.453E+00 0.711E+00 0.880E+00 0.141E+01 0.180E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 12.059 MB (compressed) written to integral file (100.0%) Node minimum: 1.311 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 125513. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 125513 RECORD LENGTH: 524288 Memory used in sort: 0.68 MW SORT1 READ 1370810. AND WROTE 112871. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC SORT2 READ 918429. AND WROTE 1023891. INTEGRALS IN 40 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 125513. Node maximum: 129731. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.62 500 610 700 900 950 970 1003 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 1.42 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 RHF BASIS RHF PROGRAMS * TOTAL INT CCSD(T) HF INT CCSD HF INT CCSD(T) HF INT CPU TIMES * 10.82 0.17 0.24 0.03 0.23 6.29 0.12 1.04 2.10 0.02 0.28 REAL TIME * 15.53 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2103.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2105.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.06041254 75.566810 0.00000 0.00000 -0.78875 0 start 2 0.000D+00 0.482D-04 -76.06041290 75.566705 0.00000 0.00000 -0.78938 1 diag 3 0.660D-04 0.130D-04 -76.06041295 75.566999 0.00000 0.00000 -0.78966 2 diag 4 0.190D-04 0.332D-05 -76.06041295 75.566787 0.00000 0.00000 -0.78973 3 diag 5 0.531D-05 0.121D-05 -76.06041295 75.566934 0.00000 0.00000 -0.78975 4 diag 6 0.121D-05 0.325D-06 -76.06041295 75.566909 0.00000 0.00000 -0.78975 5 diag 7 0.511D-06 0.711D-07 -76.06041295 75.566911 0.00000 0.00000 -0.78975 6 diag 8 0.130D-06 0.134D-07 -76.06041295 75.566911 0.00000 0.00000 -0.78975 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.060412949412 Nuclear energy 9.18919320 One-electron energy -123.03306185 Two-electron energy 37.78345571 Virial quotient -1.00126997 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78975349 Dipole moment /Debye 0.00000000 0.00000000 -2.00722168 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.567199 -1.353429 -0.585500 0.112221 0.172235 1.2 2.2 3.2 -0.510349 0.170759 0.634494 1.3 2.3 3.3 -0.716599 0.142283 0.256594 1.4 2.4 0.616216 1.176034 HOMO 1.2 -0.510349 = -13.8873eV LUMO 4.1 0.112221 = 3.0537eV LUMO-HOMO 0.622570 = 16.9410eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.62 500 610 700 900 950 970 1003 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 1.53 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 RHF BASIS RHF RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT CCSD HF INT CCSD(T) HF CPU TIMES * 10.84 0.02 0.17 0.24 0.03 0.23 6.29 0.12 1.04 2.10 0.02 REAL TIME * 15.75 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 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: 69 ( 26 14 20 9 ) Molecular orbitals read from record 2105.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 86 Number of doubly external CSFs: 9985 Total number of CSFs: 10072 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.11 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.88 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.17 MW Reference energy: -76.06041295 MP2 singlet pair energy: -0.17004505 MP2 triplet pair energy: -0.09757350 MP2 correlation energy: -0.26761856 MP2 total energy: -76.32803151 SCS-MP2 correlation energy: -0.26476647 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.32517942 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.06282324 -0.27204062 -76.33245356 -0.00442206 0.00104777 0.84D-03 0.94D-03 1 1 0.03 2 1.06643595 -0.27234964 -76.33276258 -0.00030902 -0.00474563 0.99D-05 0.11D-03 2 2 0.03 3 1.06773994 -0.27242217 -76.33283512 -0.00007253 -0.00086723 0.93D-05 0.47D-05 3 3 0.03 4 1.06816120 -0.27241709 -76.33283004 0.00000508 -0.00019883 0.32D-06 0.48D-06 4 4 0.04 5 1.06823796 -0.27241456 -76.33282751 0.00000253 -0.00002268 0.13D-06 0.25D-07 5 5 0.04 6 1.06826679 -0.27241159 -76.33282454 0.00000297 -0.00000637 0.68D-08 0.19D-08 6 6 0.05 7 1.06827107 -0.27241158 -76.33282453 0.00000001 -0.00000026 0.67D-09 0.21D-09 6 1 0.05 8 1.06827219 -0.27241150 -76.33282445 0.00000008 0.00000036 0.35D-10 0.13D-10 6 2 0.06 9 1.06827249 -0.27241148 -76.33282442 0.00000003 -0.00000008 0.31D-11 0.14D-11 6 3 0.06 10 1.06827248 -0.27241148 -76.33282443 -0.00000000 0.00000004 0.45D-12 0.13D-12 6 4 0.07 11 1.06827249 -0.27241148 -76.33282443 0.00000000 -0.00000001 0.77D-13 0.16D-13 6 5 0.07 12 1.06827247 -0.27241148 -76.33282443 -0.00000000 0.00000000 0.71D-14 0.17D-14 6 6 0.08 13 1.06827247 -0.27241148 -76.33282443 0.00000000 0.00000000 0.64D-15 0.22D-15 6 1 0.08 14 1.06827247 -0.27241148 -76.33282443 -0.00000000 0.00000000 0.69D-16 0.20D-16 6 2 0.09 15 1.06827247 -0.27241148 -76.33282443 0.00000000 0.00000000 0.26D-17 0.19D-17 6 4 0.09 16 1.06827247 -0.27241148 -76.33282443 0.00000000 -0.00000000 0.17D-18 0.94D-19 6 3 0.10 Norm of t1 vector: 0.03879224 S-energy: -0.00000000 T1 diagnostic: 0.00969806 D1 diagnostic: 0.02044224 Total CPU time for triples: 0.01 sec RESULTS ======= Reference energy -76.060412949412 CCSD singlet pair energy -0.185722077817 CCSD triplet pair energy -0.086689400059 CCSD correlation energy -0.272411477945 Triples (T) contribution -0.008539814336 Total correlation energy -0.280951292281 CCSD total energy -76.332824427356 CCSD[T] energy -76.341671967238 CCSD-T energy -76.341194347437 !CCSD(T) total energy -76.341364241693 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.02 CCSD iterations 0.08 0.02 0.10 0.18 Triples 0.01 0.00 0.01 0.02 Program statistics: Available memory in ccsd: 199999836 Min. memory needed in ccsd: 51969 Max. memory used in ccsd: 59247 Max. memory used in cckext: 88812 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.22 500 610 700 900 950 970 1003 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 14 1.53 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 RHF BASIS RHF RHF PROGRAMS * TOTAL CCSD(T) HF INT CCSD(T) HF INT CCSD HF INT CCSD(T) CPU TIMES * 11.06 0.22 0.02 0.17 0.24 0.03 0.23 6.29 0.12 1.04 2.10 REAL TIME * 16.19 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU ESCF4 = -76.06725920 AU ECCSDF124 = -76.36455931 AU ECCSDF12CORR4 = -0.29730012 AU ERELCCSDW2 = -76.38464263 AU ERELCCSDTW2 = -76.39319480 AU ERELTW2 = -0.00855217 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.51034883 _ELUMO = 0.11222082 _EMP2 = -76.32803151 AU _EMP2_SING = -0.17004505 AU _EMP2_TRIP = -0.09757350 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.32517942 AU _ECSING = -0.18572208 AU _ECTRIP = -0.08668940 AU _EF12_SING = -0.01236409 AU _EF12_TRIP = -0.00087693 AU _EF12_RHFRELAX = -0.00012364 AU _EF12_SINGLES = -0.00012364 AU _EF12_SCS = -0.01538255 AU _EF12_STRONG = -0.01324101 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S_SING = -0.01243390 AU _EF12S_TRIP = -0.00086832 AU _EF12S_SCS = -0.01546097 AU _EF12S_STRONG = -0.01330222 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D_SING = -0.01301963 AU _EF12D_TRIP = -0.00096070 AU _EF12D_SCS = -0.01622132 AU _EF12D_STRONG = -0.01398032 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.33282443 AU _ENERG_CC = 0.00000000 AU _ENERG_CV = 0.00000000 AU _ENERG_VV = -0.27241148 AU _ENERGR = -76.06041295 AU _ENERGT(1:3) = [ -76.34136424 -76.34167197 -76.34119435] AU _ENERGY = -76.34136424 AU _ENUC = 9.18919320 AU _ECDIAG = -0.08543925 AU _EPDIAG = -0.08543925 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU SETTING ENONRELCCSDW2 = -76.33282443 AU SETTING ENONRELCCSDTW2 = -76.34136424 AU SETTING ENONRELTW2 = -0.00853981 AU SETTING DELTARELCCSDW2 = -0.05181820 AU SETTING DELTARELPARTW2 = -0.00001236 AU SETTING DELTARELCCSDTW2= -0.05183056 AU SETTING BASIS = AUG-CC-PWCVTZ,H=CC-PVTZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pwCVTZ selected for orbital group 1 Library entry O P aug-cc-pwCVTZ selected for orbital group 1 Library entry O D aug-cc-pwCVTZ selected for orbital group 1 Library entry O F aug-cc-pwCVTZ selected for orbital group 1 Library entry H S cc-pVTZ selected for orbital group 2 Library entry H P cc-pVTZ selected for orbital group 2 Library entry H D 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 115 NUMBER OF SYMMETRY AOS: 103 NUMBER OF CONTRACTIONS: 87 ( 35A1 + 18B1 + 24B2 + 10A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T Eigenvalues of metric 1 0.616E-03 0.233E-02 0.484E-02 0.636E-02 0.144E-01 0.175E-01 0.268E-01 0.493E-01 2 0.153E-01 0.389E-01 0.150E+00 0.229E+00 0.305E+00 0.363E+00 0.397E+00 0.428E+00 3 0.965E-03 0.498E-02 0.146E-01 0.185E-01 0.352E-01 0.594E-01 0.152E+00 0.204E+00 4 0.421E-01 0.135E+00 0.348E+00 0.395E+00 0.604E+00 0.828E+00 0.109E+01 0.149E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 19.923 MB (compressed) written to integral file ( 99.6%) Node minimum: 2.097 MB, node maximum: 2.884 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 237407. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 237407 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 2509071. AND WROTE 204642. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.04 SEC SORT2 READ 1680566. AND WROTE 1939516. INTEGRALS IN 80 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 237407. Node maximum: 245441. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.64 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 1.58 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 RHF BASIS RHF RHF BASIS PROGRAMS * TOTAL INT CCSD(T) HF INT CCSD(T) HF INT CCSD HF INT CPU TIMES * 11.29 0.23 0.22 0.02 0.17 0.24 0.03 0.23 6.29 0.12 1.04 REAL TIME * 16.64 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2105.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 35 18 24 10 Previous basis size: 29 15 21 9 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 0.999999 < 2.1| 2.1> = 0.999931 < 3.1| 3.1> = 1.000031 < 1.2| 1.2> = 1.000002 < 1.3| 1.3> = 1.000004 Molecular orbital dump at record 2107.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.06008369 75.605497 0.00000 0.00000 -0.78924 0 start 2 0.000D+00 0.121D-01 -76.06055015 75.549568 0.00000 0.00000 -0.78805 1 diag 3 0.219D-02 0.265D-03 -76.06055189 75.583697 0.00000 0.00000 -0.79030 2 diag 4 0.233D-03 0.108D-03 -76.06055278 75.568376 0.00000 0.00000 -0.78931 3 diag 5 0.778D-04 0.132D-04 -76.06055280 75.570238 0.00000 0.00000 -0.78941 4 diag 6 0.145D-04 0.200D-05 -76.06055280 75.570114 0.00000 0.00000 -0.78941 5 diag 7 0.243D-05 0.191D-06 -76.06055280 75.570114 0.00000 0.00000 -0.78941 6 diag 8 0.242D-06 0.481D-07 -76.06055280 75.570115 0.00000 0.00000 -0.78941 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.060552796317 Nuclear energy 9.18919320 One-electron energy -123.03480371 Two-electron energy 37.78505772 Virial quotient -1.00105883 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78940752 Dipole moment /Debye 0.00000000 0.00000000 -2.00634236 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.566394 -1.353342 -0.585615 0.111866 0.171226 1.2 2.2 3.2 -0.510385 0.170633 0.634427 1.3 2.3 3.3 -0.716609 0.142268 0.256426 1.4 2.4 0.616200 1.176073 HOMO 1.2 -0.510385 = -13.8883eV LUMO 4.1 0.111866 = 3.0440eV LUMO-HOMO 0.622251 = 16.9323eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.65 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 1.66 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 RHF BASIS RHF RHF BASIS RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT CCSD(T) HF INT CCSD HF CPU TIMES * 11.34 0.05 0.23 0.22 0.02 0.17 0.24 0.03 0.23 6.29 0.12 REAL TIME * 16.89 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 Number of core orbitals: 1 ( 1 0 0 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 82 ( 32 17 23 10 ) Molecular orbitals read from record 2107.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 104 Number of doubly external CSFs: 14132 Total number of CSFs: 14237 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.16 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.23 MW Reference energy: -76.06055280 MP2 singlet pair energy: -0.17325585 MP2 triplet pair energy: -0.09919594 MP2 correlation energy: -0.27245178 MP2 total energy: -76.33300458 SCS-MP2 correlation energy: -0.26962893 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.33018173 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.06278339 -0.27622641 -76.33677921 -0.00377463 0.00187380 0.83D-03 0.95D-03 1 1 0.03 2 1.06622856 -0.27649768 -76.33705047 -0.00027127 -0.00470665 0.16D-04 0.11D-03 2 2 0.04 3 1.06766372 -0.27656366 -76.33711646 -0.00006598 -0.00105616 0.70D-05 0.52D-05 3 3 0.04 4 1.06810053 -0.27656780 -76.33712059 -0.00000414 -0.00019079 0.34D-06 0.43D-06 4 4 0.05 5 1.06817850 -0.27656411 -76.33711690 0.00000369 -0.00002371 0.12D-06 0.24D-07 5 5 0.06 6 1.06820558 -0.27656152 -76.33711432 0.00000259 -0.00000714 0.60D-08 0.28D-08 6 6 0.07 7 1.06820873 -0.27656161 -76.33711440 -0.00000009 0.00000085 0.84D-09 0.20D-09 6 1 0.07 8 1.06821030 -0.27656150 -76.33711430 0.00000011 0.00000008 0.30D-10 0.12D-10 6 2 0.08 9 1.06821042 -0.27656149 -76.33711428 0.00000001 0.00000002 0.30D-11 0.12D-11 6 3 0.09 10 1.06821046 -0.27656148 -76.33711428 0.00000000 -0.00000000 0.49D-12 0.11D-12 6 4 0.09 11 1.06821047 -0.27656148 -76.33711428 -0.00000000 -0.00000001 0.73D-13 0.17D-13 6 5 0.10 12 1.06821046 -0.27656148 -76.33711428 -0.00000000 0.00000000 0.80D-14 0.27D-14 6 6 0.11 13 1.06821046 -0.27656148 -76.33711428 -0.00000000 0.00000000 0.93D-15 0.33D-15 6 1 0.12 14 1.06821046 -0.27656148 -76.33711428 -0.00000000 0.00000000 0.93D-16 0.40D-16 6 2 0.13 15 1.06821046 -0.27656148 -76.33711428 -0.00000000 0.00000000 0.22D-16 0.42D-17 6 3 0.13 16 1.06821046 -0.27656148 -76.33711428 -0.00000000 0.00000000 0.51D-18 0.18D-18 6 5 0.14 Norm of t1 vector: 0.03832043 S-energy: 0.00000000 T1 diagnostic: 0.00958011 D1 diagnostic: 0.01993924 RESULTS ======= Reference energy -76.060552796317 CCSD singlet pair energy -0.188487047783 CCSD triplet pair energy -0.088074438968 CCSD correlation energy -0.276561483627 !CCSD total energy -76.337114279944 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.00 0.02 0.03 CCSD iterations 0.12 0.02 0.14 0.32 Program statistics: Available memory in ccsd: 199999836 Min. memory needed in ccsd: 72728 Max. memory used in ccsd: 82630 Max. memory used in cckext: 116952 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 10.27 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 16 1.66 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 RHF BASIS RHF RHF BASIS RHF PROGRAMS * TOTAL CCSD HF INT CCSD(T) HF INT CCSD(T) HF INT CCSD CPU TIMES * 11.61 0.26 0.05 0.23 0.22 0.02 0.17 0.24 0.03 0.23 6.29 REAL TIME * 17.46 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU ESCF4 = -76.06725920 AU ECCSDF124 = -76.36455931 AU ECCSDF12CORR4 = -0.29730012 AU ERELCCSDW2 = -76.38464263 AU ERELCCSDTW2 = -76.39319480 AU ERELTW2 = -0.00855217 AU ENONRELCCSDW2 = -76.33282443 AU ENONRELCCSDTW2 = -76.34136424 AU ENONRELTW2 = -0.00853981 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.51038455 _ELUMO = 0.11186602 _EMP2 = -76.33300458 AU _EMP2_SING = -0.17325585 AU _EMP2_TRIP = -0.09919594 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.33018173 AU _ECSING = -0.18848705 AU _ECTRIP = -0.08807444 AU _EF12_SING = -0.01236409 AU _EF12_TRIP = -0.00087693 AU _EF12_RHFRELAX = -0.00012364 AU _EF12_SINGLES = -0.00012364 AU _EF12_SCS = -0.01538255 AU _EF12_STRONG = -0.01324101 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S_SING = -0.01243390 AU _EF12S_TRIP = -0.00086832 AU _EF12S_SCS = -0.01546097 AU _EF12S_STRONG = -0.01330222 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D_SING = -0.01301963 AU _EF12D_TRIP = -0.00096070 AU _EF12D_SCS = -0.01622132 AU _EF12D_STRONG = -0.01398032 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.33711428 AU _ENERG_CC = 0.00000000 AU _ENERG_CV = 0.00000000 AU _ENERG_VV = -0.27656148 AU _ENERGR = -76.06055280 AU _ENERGY = -76.33711428 AU _ENUC = 9.18919320 AU _ECDIAG = -0.08649045 AU _EPDIAG = -0.08649045 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU SETTING EFCCCSDW2 = -76.33711428 AU SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics Library entry O S CC-PWCVTZ selected for orbital group 1 Library entry O P CC-PWCVTZ selected for orbital group 1 Library entry O D CC-PWCVTZ selected for orbital group 1 Library entry H S CC-PVTZ selected for orbital group 2 Library entry H P 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 73 NUMBER OF SYMMETRY AOS: 70 NUMBER OF CONTRACTIONS: 54 ( 24A1 + 10B1 + 15B2 + 5A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T Eigenvalues of metric 1 0.321E-02 0.531E-02 0.126E-01 0.191E-01 0.262E-01 0.719E-01 0.124E+00 0.175E+00 2 0.194E-01 0.139E+00 0.336E+00 0.379E+00 0.516E+00 0.722E+00 0.114E+01 0.159E+01 3 0.760E-02 0.857E-02 0.328E-01 0.696E-01 0.134E+00 0.266E+00 0.298E+00 0.396E+00 4 0.237E+00 0.374E+00 0.707E+00 0.131E+01 0.216E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4.719 MB (compressed) written to integral file (100.0%) Node minimum: 0.524 MB, node maximum: 0.786 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 36760 RECORD LENGTH: 524288 Memory used in sort: 0.59 MW SORT1 READ 462009. AND WROTE 32398. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.05 SEC SORT2 READ 270658. AND WROTE 306745. INTEGRALS IN 16 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.00 SEC Node minimum: 36760. Node maximum: 39089. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.58 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 1.72 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 RHF BASIS RHF RHF BASIS RHF BASIS PROGRAMS * TOTAL INT CCSD HF INT CCSD(T) HF INT CCSD(T) HF INT CPU TIMES * 11.76 0.15 0.26 0.05 0.23 0.22 0.02 0.17 0.24 0.03 0.23 REAL TIME * 17.99 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2107.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 24 10 15 5 Previous basis size: 35 18 24 10 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 1.000000 < 2.1| 2.1> = 0.999991 < 3.1| 3.1> = 0.999540 < 1.2| 1.2> = 0.999174 < 1.3| 1.3> = 0.999975 Molecular orbital dump at record 2109.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.05395556 75.631738 0.00000 0.00000 -0.80650 0 start 2 0.000D+00 0.155D-01 -76.05568709 75.743765 0.00000 0.00000 -0.81114 1 diag 3 0.744D-02 0.725D-03 -76.05572417 75.696212 0.00000 0.00000 -0.80307 2 diag 4 0.968D-03 0.242D-03 -76.05572923 75.724574 0.00000 0.00000 -0.80323 3 diag 5 0.285D-03 0.106D-03 -76.05573053 75.715367 0.00000 0.00000 -0.80160 4 diag 6 0.133D-03 0.246D-04 -76.05573063 75.716149 0.00000 0.00000 -0.80125 5 diag 7 0.513D-04 0.183D-05 -76.05573063 75.716160 0.00000 0.00000 -0.80126 6 diag 8 0.272D-05 0.415D-06 -76.05573063 75.716160 0.00000 0.00000 -0.80125 7 orth 9 0.735D-06 0.977D-07 -76.05573063 75.716160 0.00000 0.00000 -0.80125 8 diag 10 0.186D-06 0.197D-07 -76.05573063 75.716160 0.00000 0.00000 -0.80125 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.055730628038 Nuclear energy 9.18919320 One-electron energy -123.10300397 Two-electron energy 37.85808015 Virial quotient -1.00054375 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80125374 Dipole moment /Debye 0.00000000 0.00000000 -2.03645049 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.555135 -1.346074 -0.579024 0.140420 0.604244 1.2 2.2 3.2 -0.503562 0.784036 0.959148 1.3 2.3 3.3 -0.709628 0.204186 0.545661 1.4 2.4 0.864402 2.069683 HOMO 1.2 -0.503562 = -13.7026eV LUMO 4.1 0.140420 = 3.8210eV LUMO-HOMO 0.643982 = 17.5236eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.59 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 1.77 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 RHF BASIS RHF RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL HF INT CCSD HF INT CCSD(T) HF INT CCSD(T) HF CPU TIMES * 11.79 0.03 0.15 0.26 0.05 0.23 0.22 0.02 0.17 0.24 0.03 REAL TIME * 18.63 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 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: 49 ( 21 9 14 5 ) Molecular orbitals read from record 2109.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 4 Number of N-2 electron functions: 10 Number of singly external CSFs: 65 Number of doubly external CSFs: 5181 Total number of CSFs: 5247 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.51 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.12 MW Reference energy: -76.05573063 MP2 singlet pair energy: -0.15311471 MP2 triplet pair energy: -0.09215927 MP2 correlation energy: -0.24527398 MP2 total energy: -76.30100461 SCS-MP2 correlation energy: -0.24108119 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.29681182 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.05855317 -0.24963587 -76.30536650 -0.00436190 0.00074750 0.53D-03 0.79D-03 1 1 0.01 2 1.06159065 -0.25006655 -76.30579717 -0.00043067 -0.00433050 0.15D-04 0.95D-04 2 2 0.01 3 1.06289773 -0.25013668 -76.30586731 -0.00007013 -0.00112438 0.10D-05 0.48D-05 3 3 0.01 4 1.06316675 -0.25015591 -76.30588653 -0.00001923 -0.00014513 0.13D-06 0.24D-06 4 4 0.02 5 1.06321233 -0.25015245 -76.30588307 0.00000346 -0.00002618 0.28D-07 0.10D-07 5 5 0.02 6 1.06321480 -0.25015271 -76.30588334 -0.00000026 0.00000005 0.46D-08 0.94D-09 6 6 0.02 7 1.06321701 -0.25015270 -76.30588333 0.00000000 -0.00000041 0.54D-09 0.17D-09 6 1 0.02 8 1.06321729 -0.25015274 -76.30588337 -0.00000004 0.00000040 0.27D-10 0.10D-10 6 2 0.03 9 1.06321754 -0.25015271 -76.30588334 0.00000003 -0.00000005 0.25D-12 0.71D-12 6 3 0.03 10 1.06321758 -0.25015271 -76.30588334 0.00000000 -0.00000002 0.44D-13 0.37D-13 6 4 0.03 11 1.06321759 -0.25015271 -76.30588334 0.00000000 -0.00000001 0.10D-14 0.25D-14 6 5 0.03 12 1.06321760 -0.25015271 -76.30588334 0.00000000 -0.00000000 0.89D-16 0.10D-15 6 6 0.04 13 1.06321760 -0.25015271 -76.30588334 -0.00000000 0.00000000 0.60D-17 0.59D-17 6 1 0.04 14 1.06321760 -0.25015271 -76.30588334 -0.00000000 0.00000000 0.47D-18 0.22D-18 6 2 0.04 Norm of t1 vector: 0.02873599 S-energy: -0.00000000 T1 diagnostic: 0.00718400 D1 diagnostic: 0.01184604 Total CPU time for triples: 0.00 sec RESULTS ======= Reference energy -76.055730628038 CCSD singlet pair energy -0.168525944916 CCSD triplet pair energy -0.081626763113 CCSD correlation energy -0.250152708500 Triples (T) contribution -0.007118395561 Total correlation energy -0.257271104061 CCSD total energy -76.305883336538 CCSD[T] energy -76.313221419151 CCSD-T energy -76.312839356583 !CCSD(T) total energy -76.313001732100 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.01 0.00 0.01 0.02 CCSD iterations 0.03 0.01 0.04 0.25 Program statistics: Available memory in ccsd: 199999836 Min. memory needed in ccsd: 28562 Max. memory used in ccsd: 31903 Max. memory used in cckext: 64001 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.22 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 18 1.77 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 RHF BASIS RHF RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL CCSD(T) HF INT CCSD HF INT CCSD(T) HF INT CCSD(T) CPU TIMES * 11.96 0.17 0.03 0.15 0.26 0.05 0.23 0.22 0.02 0.17 0.24 REAL TIME * 19.23 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU ESCF4 = -76.06725920 AU ECCSDF124 = -76.36455931 AU ECCSDF12CORR4 = -0.29730012 AU ERELCCSDW2 = -76.38464263 AU ERELCCSDTW2 = -76.39319480 AU ERELTW2 = -0.00855217 AU ENONRELCCSDW2 = -76.33282443 AU ENONRELCCSDTW2 = -76.34136424 AU ENONRELTW2 = -0.00853981 AU EFCCCSDW2 = -76.33711428 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.50356154 _ELUMO = 0.14042028 _EMP2 = -76.30100461 AU _EMP2_SING = -0.15311471 AU _EMP2_TRIP = -0.09215927 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.29681182 AU _ECSING = -0.16852594 AU _ECTRIP = -0.08162676 AU _EF12_SING = -0.01236409 AU _EF12_TRIP = -0.00087693 AU _EF12_RHFRELAX = -0.00012364 AU _EF12_SINGLES = -0.00012364 AU _EF12_SCS = -0.01538255 AU _EF12_STRONG = -0.01324101 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S_SING = -0.01243390 AU _EF12S_TRIP = -0.00086832 AU _EF12S_SCS = -0.01546097 AU _EF12S_STRONG = -0.01330222 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D_SING = -0.01301963 AU _EF12D_TRIP = -0.00096070 AU _EF12D_SCS = -0.01622132 AU _EF12D_STRONG = -0.01398032 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.30588334 AU _ENERG_CC = 0.00000000 AU _ENERG_CV = 0.00000000 AU _ENERG_VV = -0.25015271 AU _ENERGR = -76.05573063 AU _ENERGT(1:3) = [ -76.31300173 -76.31322142 -76.31283936] AU _ENERGY = -76.31300173 AU _ENUC = 9.18919320 AU _ECDIAG = -0.08002833 AU _EPDIAG = -0.08002833 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU SETTING EFCCCSDNOF = -76.30588334 AU SETTING EFCCCSDTNOF = -76.31300173 AU SETTING EFCTNOF = -0.00711840 AU SETTING BASIS = AUG-CC-PWCVTZ,H=CC-PVTZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pwCVTZ selected for orbital group 1 Library entry O P aug-cc-pwCVTZ selected for orbital group 1 Library entry O D aug-cc-pwCVTZ selected for orbital group 1 Library entry O F aug-cc-pwCVTZ selected for orbital group 1 Library entry H S cc-pVTZ selected for orbital group 2 Library entry H P cc-pVTZ selected for orbital group 2 Library entry H D 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 115 NUMBER OF SYMMETRY AOS: 103 NUMBER OF CONTRACTIONS: 87 ( 35A1 + 18B1 + 24B2 + 10A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T Eigenvalues of metric 1 0.616E-03 0.233E-02 0.484E-02 0.636E-02 0.144E-01 0.175E-01 0.268E-01 0.493E-01 2 0.153E-01 0.389E-01 0.150E+00 0.229E+00 0.305E+00 0.363E+00 0.397E+00 0.428E+00 3 0.965E-03 0.498E-02 0.146E-01 0.185E-01 0.352E-01 0.594E-01 0.152E+00 0.204E+00 4 0.421E-01 0.135E+00 0.348E+00 0.395E+00 0.604E+00 0.828E+00 0.109E+01 0.149E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 19.661 MB (compressed) written to integral file (100.0%) Node minimum: 1.835 MB, node maximum: 2.884 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 237407. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 237407 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 2509071. AND WROTE 204642. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.05 SEC SORT2 READ 1680566. AND WROTE 1939516. INTEGRALS IN 88 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 237407. Node maximum: 245441. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.64 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 1.77 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 RHF BASIS RHF RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL INT CCSD(T) HF INT CCSD HF INT CCSD(T) HF INT CPU TIMES * 12.24 0.26 0.17 0.03 0.15 0.26 0.05 0.23 0.22 0.02 0.17 REAL TIME * 19.82 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2109.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 35 18 24 10 Previous basis size: 24 10 15 5 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 1.000000 < 2.1| 2.1> = 1.000000 < 3.1| 3.1> = 1.000000 < 1.2| 1.2> = 1.000000 < 1.3| 1.3> = 1.000000 Molecular orbital dump at record 2111.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.05573063 75.716160 0.00000 0.00000 -0.80125 0 start 2 0.000D+00 0.630D-02 -76.06029750 75.563429 0.00000 0.00000 -0.78111 1 diag 3 0.969D-02 0.927D-03 -76.06053349 75.604634 0.00000 0.00000 -0.78779 2 diag 4 0.158D-02 0.263D-03 -76.06054900 75.558479 0.00000 0.00000 -0.78671 3 diag 5 0.299D-03 0.136D-03 -76.06055256 75.570974 0.00000 0.00000 -0.78885 4 diag 6 0.149D-03 0.257D-04 -76.06055279 75.570052 0.00000 0.00000 -0.78941 5 diag 7 0.449D-04 0.341D-05 -76.06055280 75.570125 0.00000 0.00000 -0.78941 6 diag 8 0.520D-05 0.766D-06 -76.06055280 75.570118 0.00000 0.00000 -0.78941 7 orth 9 0.129D-05 0.199D-06 -76.06055280 75.570114 0.00000 0.00000 -0.78941 8 diag 10 0.374D-06 0.309D-07 -76.06055280 75.570115 0.00000 0.00000 -0.78941 9 diag 11 0.528D-07 0.595D-08 -76.06055280 75.570115 0.00000 0.00000 -0.78941 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.060552796317 Nuclear energy 9.18919320 One-electron energy -123.03480360 Two-electron energy 37.78505761 Virial quotient -1.00105883 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.78940766 Dipole moment /Debye 0.00000000 0.00000000 -2.00634273 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.566394 -1.353342 -0.585615 0.111866 0.171226 1.2 2.2 3.2 -0.510385 0.170633 0.634427 1.3 2.3 3.3 -0.716609 0.142268 0.256426 1.4 2.4 0.616200 1.176073 HOMO 1.2 -0.510385 = -13.8883eV LUMO 4.1 0.111866 = 3.0440eV LUMO-HOMO 0.622251 = 16.9323eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.65 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 1.87 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 2111 RHF BASIS RHF RHF BASIS RHF BASIS RHF RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT CCSD HF INT CCSD(T) HF CPU TIMES * 12.27 0.03 0.26 0.17 0.03 0.15 0.26 0.05 0.23 0.22 0.02 REAL TIME * 20.07 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 Number of closed-shell orbitals: 5 ( 3 1 1 0 ) Number of external orbitals: 82 ( 32 17 23 10 ) Molecular orbitals read from record 2111.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 5 Number of N-2 electron functions: 15 Number of singly external CSFs: 136 Number of doubly external CSFs: 22388 Total number of CSFs: 22525 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.16 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.27 MW Reference energy: -76.06055280 MP2 singlet pair energy: -0.21410127 MP2 triplet pair energy: -0.10977652 MP2 correlation energy: -0.32387779 MP2 total energy: -76.38443059 SCS-MP2 correlation energy: -0.32522691 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.38577971 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.06322064 -0.32900504 -76.38955784 -0.00512725 0.00082289 0.82D-03 0.95D-03 1 1 0.03 2 1.06665962 -0.32921415 -76.38976694 -0.00020910 -0.00502715 0.14D-04 0.11D-03 2 2 0.04 3 1.06787273 -0.32928543 -76.38983823 -0.00007129 -0.00084636 0.84D-05 0.69D-05 3 3 0.05 4 1.06841649 -0.32927801 -76.38983081 0.00000742 -0.00032249 0.42D-06 0.45D-06 4 4 0.06 5 1.06850432 -0.32927632 -76.38982911 0.00000169 -0.00001883 0.11D-06 0.23D-07 5 5 0.07 6 1.06852692 -0.32927470 -76.38982750 0.00000162 -0.00000419 0.67D-08 0.31D-08 6 6 0.08 7 1.06853115 -0.32927450 -76.38982730 0.00000020 -0.00000020 0.96D-09 0.20D-09 6 2 0.09 8 1.06853293 -0.32927429 -76.38982709 0.00000021 -0.00000025 0.40D-10 0.20D-10 6 1 0.10 9 1.06853308 -0.32927429 -76.38982709 -0.00000000 0.00000010 0.27D-11 0.14D-11 6 4 0.11 10 1.06853314 -0.32927429 -76.38982708 0.00000000 -0.00000000 0.40D-12 0.11D-12 6 3 0.13 11 1.06853316 -0.32927429 -76.38982708 0.00000000 -0.00000001 0.67D-13 0.16D-13 6 5 0.14 12 1.06853316 -0.32927429 -76.38982708 -0.00000000 0.00000000 0.99D-14 0.28D-14 6 6 0.15 13 1.06853315 -0.32927429 -76.38982708 -0.00000000 0.00000000 0.82D-15 0.31D-15 6 2 0.16 14 1.06853315 -0.32927429 -76.38982708 -0.00000000 0.00000000 0.80D-16 0.31D-16 6 1 0.17 15 1.06853315 -0.32927429 -76.38982708 -0.00000000 0.00000000 0.13D-16 0.35D-17 6 4 0.18 16 1.06853315 -0.32927429 -76.38982708 -0.00000000 -0.00000000 0.26D-18 0.15D-18 6 5 0.19 Norm of t1 vector: 0.03764432 S-energy: 0.00000000 T1 diagnostic: 0.00841753 D1 diagnostic: 0.01915862 RESULTS ======= Reference energy -76.060552796317 Correlated core orbitals: 1.1 Orbital energies: -20.5664 CCSD core-core energy -0.035202095156 CCSD core-valence energy -0.018205235065 CCSD valence correlation energy -0.275866956549 CCSD singlet pair energy -0.230658274732 CCSD triplet pair energy -0.098616012156 CCSD correlation energy -0.329274286770 !CCSD total energy -76.389827083087 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.02 0.01 0.03 0.04 CCSD iterations 0.17 0.02 0.19 0.31 Program statistics: Available memory in ccsd: 199999800 Min. memory needed in ccsd: 95078 Max. memory used in ccsd: 112127 Max. memory used in cckext: 138632 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 11.00 500 610 700 900 950 970 1004 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 19 1.87 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 2111 RHF BASIS RHF RHF BASIS RHF BASIS RHF RHF PROGRAMS * TOTAL CCSD HF INT CCSD(T) HF INT CCSD HF INT CCSD(T) CPU TIMES * 12.59 0.32 0.03 0.26 0.17 0.03 0.15 0.26 0.05 0.23 0.22 REAL TIME * 20.64 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU ESCF4 = -76.06725920 AU ECCSDF124 = -76.36455931 AU ECCSDF12CORR4 = -0.29730012 AU ERELCCSDW2 = -76.38464263 AU ERELCCSDTW2 = -76.39319480 AU ERELTW2 = -0.00855217 AU ENONRELCCSDW2 = -76.33282443 AU ENONRELCCSDTW2 = -76.34136424 AU ENONRELTW2 = -0.00853981 AU EFCCCSDW2 = -76.33711428 AU EFCCCSDNOF = -76.30588334 AU EFCCCSDTNOF = -76.31300173 AU EFCTNOF = -0.00711840 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.51038457 _ELUMO = 0.11186601 _EMP2 = -76.38443059 AU _EMP2_SING = -0.21410127 AU _EMP2_TRIP = -0.10977652 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.38577971 AU _ECSING = -0.23065827 AU _ECTRIP = -0.09861601 AU _EF12_SING = -0.01236409 AU _EF12_TRIP = -0.00087693 AU _EF12_RHFRELAX = -0.00012364 AU _EF12_SINGLES = -0.00012364 AU _EF12_SCS = -0.01538255 AU _EF12_STRONG = -0.01324101 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S_SING = -0.01243390 AU _EF12S_TRIP = -0.00086832 AU _EF12S_SCS = -0.01546097 AU _EF12S_STRONG = -0.01330222 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D_SING = -0.01301963 AU _EF12D_TRIP = -0.00096070 AU _EF12D_SCS = -0.01622132 AU _EF12D_STRONG = -0.01398032 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.38982708 AU _ENERG_CC = -0.03520210 AU _ENERG_CV = -0.01820524 AU _ENERG_VV = -0.27586696 AU _ENERGR = -76.06055280 AU _ENERGY = -76.38982708 AU _ENUC = 9.18919320 AU _ECDIAG = -0.12149661 AU _EPDIAG = -0.12149661 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU SETTING EEACCSDW2 = -76.38982708 AU SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics Library entry O S CC-PWCVTZ selected for orbital group 1 Library entry O P CC-PWCVTZ selected for orbital group 1 Library entry O D CC-PWCVTZ selected for orbital group 1 Library entry H S CC-PVTZ selected for orbital group 2 Library entry H P 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 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 0.000000000 0.000000000 0.222590841 2 H 1.00 0.000000000 1.427599275 -0.890365254 3 H 1.00 0.000000000 -1.427599275 -0.890365254 Bond lengths in Bohr (Angstrom) 1-2 1.810168765 1-3 1.810168765 ( 0.957900055) ( 0.957900055) Bond angles 2-1-3 104.12005703 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 73 NUMBER OF SYMMETRY AOS: 70 NUMBER OF CONTRACTIONS: 54 ( 24A1 + 10B1 + 15B2 + 5A2 ) NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 9.18919320 Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T Eigenvalues of metric 1 0.321E-02 0.531E-02 0.126E-01 0.191E-01 0.262E-01 0.719E-01 0.124E+00 0.175E+00 2 0.194E-01 0.139E+00 0.336E+00 0.379E+00 0.516E+00 0.722E+00 0.114E+01 0.159E+01 3 0.760E-02 0.857E-02 0.328E-01 0.696E-01 0.134E+00 0.266E+00 0.298E+00 0.396E+00 4 0.237E+00 0.374E+00 0.707E+00 0.131E+01 0.216E+01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4.456 MB (compressed) written to integral file (100.0%) Node minimum: 0.524 MB, node maximum: 0.786 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 36760 RECORD LENGTH: 524288 Memory used in sort: 0.59 MW SORT1 READ 462009. AND WROTE 32398. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 270658. AND WROTE 306745. INTEGRALS IN 24 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 36760. Node maximum: 39089. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.58 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 1.87 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 2111 RHF BASIS RHF RHF BASIS RHF BASIS RHF RHF PROGRAMS * TOTAL INT CCSD HF INT CCSD(T) HF INT CCSD HF INT CPU TIMES * 12.76 0.16 0.32 0.03 0.26 0.17 0.03 0.15 0.26 0.05 0.23 REAL TIME * 21.03 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (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 2111.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 24 10 15 5 Previous basis size: 35 18 24 10 Previous occupation: 3 1 1 0 Previous closed-shells: 3 1 1 0 Previous core-orbitals: 1 0 0 0 Present occupation: 3 1 1 0 Present closed-shells: 3 1 1 0 Present core-orbitals: 1 0 0 0 Wavefunction symmetry: 1 Singlet Orbital overlap : < 1.1| 1.1> = 1.000000 < 2.1| 2.1> = 0.999991 < 3.1| 3.1> = 0.999540 < 1.2| 1.2> = 0.999174 < 1.3| 1.3> = 0.999975 Molecular orbital dump at record 2113.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -76.05395557 75.631738 0.00000 0.00000 -0.80650 0 start 2 0.000D+00 0.155D-01 -76.05568709 75.743765 0.00000 0.00000 -0.81114 1 diag 3 0.744D-02 0.725D-03 -76.05572417 75.696212 0.00000 0.00000 -0.80307 2 diag 4 0.968D-03 0.242D-03 -76.05572923 75.724574 0.00000 0.00000 -0.80323 3 diag 5 0.285D-03 0.106D-03 -76.05573053 75.715367 0.00000 0.00000 -0.80160 4 diag 6 0.133D-03 0.246D-04 -76.05573063 75.716149 0.00000 0.00000 -0.80125 5 diag 7 0.513D-04 0.183D-05 -76.05573063 75.716160 0.00000 0.00000 -0.80126 6 diag 8 0.272D-05 0.415D-06 -76.05573063 75.716160 0.00000 0.00000 -0.80125 7 orth 9 0.735D-06 0.977D-07 -76.05573063 75.716160 0.00000 0.00000 -0.80125 8 diag 10 0.186D-06 0.197D-07 -76.05573063 75.716160 0.00000 0.00000 -0.80125 0 orth Final occupancy: 3 1 1 0 !RHF STATE 1.1 Energy -76.055730628038 Nuclear energy 9.18919320 One-electron energy -123.10300397 Two-electron energy 37.85808015 Virial quotient -1.00054375 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80125374 Dipole moment /Debye 0.00000000 0.00000000 -2.03645049 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.555135 -1.346074 -0.579024 0.140420 0.604244 1.2 2.2 3.2 -0.503562 0.784036 0.959148 1.3 2.3 3.3 -0.709628 0.204186 0.545661 1.4 2.4 0.864402 2.069683 HOMO 1.2 -0.503562 = -13.7026eV LUMO 4.1 0.140420 = 3.8210eV LUMO-HOMO 0.643982 = 17.5236eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.59 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 1.97 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 2111 2113 RHF BASIS RHF RHF BASIS RHF BASIS RHF RHF RHF PROGRAMS * TOTAL HF INT CCSD HF INT CCSD(T) HF INT CCSD HF CPU TIMES * 12.77 0.01 0.16 0.32 0.03 0.26 0.17 0.03 0.15 0.26 0.05 REAL TIME * 21.26 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Basis set: DF Basis size: 328 Attributes: Sphericals: T Basis set: JK Basis size: 294 Attributes: Sphericals: T Basis set: RI Basis size: 186 Attributes: Sphericals: T 1PROGRAM * CCSD (Closed-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-10 CCSD(T) terms to be evaluated (factor= 1.000) Number of closed-shell orbitals: 5 ( 3 1 1 0 ) Number of external orbitals: 49 ( 21 9 14 5 ) Molecular orbitals read from record 2113.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 5 Number of N-2 electron functions: 15 Number of singly external CSFs: 86 Number of doubly external CSFs: 8259 Total number of CSFs: 8346 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.07 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 0.55 Mwords without degradation in triples Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.13 MW Reference energy: -76.05573063 MP2 singlet pair energy: -0.19388557 MP2 triplet pair energy: -0.10265464 MP2 correlation energy: -0.29654020 MP2 total energy: -76.35227083 SCS-MP2 correlation energy: -0.29653668 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -76.35226730 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.05902086 -0.30228942 -76.35802005 -0.00574921 -0.00032853 0.55D-03 0.79D-03 1 1 0.01 2 1.06204675 -0.30265121 -76.35838184 -0.00036180 -0.00463879 0.14D-04 0.93D-04 2 2 0.01 3 1.06315111 -0.30273149 -76.35846211 -0.00008027 -0.00090873 0.15D-05 0.68D-05 3 3 0.02 4 1.06354876 -0.30273447 -76.35846510 -0.00000299 -0.00030050 0.12D-06 0.28D-06 4 4 0.02 5 1.06359636 -0.30273469 -76.35846532 -0.00000022 -0.00001828 0.23D-07 0.11D-07 5 5 0.02 6 1.06359740 -0.30273511 -76.35846574 -0.00000042 0.00000107 0.48D-08 0.98D-09 6 6 0.03 7 1.06360007 -0.30273494 -76.35846557 0.00000017 -0.00000127 0.58D-09 0.18D-09 6 1 0.03 8 1.06360029 -0.30273496 -76.35846559 -0.00000002 0.00000035 0.56D-10 0.13D-10 6 2 0.03 9 1.06360064 -0.30273495 -76.35846558 0.00000002 -0.00000007 0.48D-12 0.13D-11 6 3 0.04 10 1.06360064 -0.30273495 -76.35846557 0.00000000 0.00000002 0.71D-13 0.61D-13 6 4 0.04 11 1.06360066 -0.30273495 -76.35846557 0.00000000 -0.00000001 0.18D-14 0.42D-14 6 5 0.04 12 1.06360066 -0.30273494 -76.35846557 0.00000000 -0.00000000 0.17D-15 0.22D-15 6 6 0.05 13 1.06360066 -0.30273494 -76.35846557 0.00000000 -0.00000000 0.16D-16 0.11D-16 6 1 0.05 14 1.06360066 -0.30273494 -76.35846557 -0.00000000 0.00000000 0.94D-18 0.58D-18 6 3 0.05 Norm of t1 vector: 0.02854553 S-energy: -0.00000000 T1 diagnostic: 0.00638297 D1 diagnostic: 0.01158565 Total CPU time for triples: 0.01 sec RESULTS ======= Reference energy -76.055730628038 Correlated core orbitals: 1.1 Orbital energies: -20.5551 CCSD core-core energy -0.035194577943 CCSD core-valence energy -0.018063816375 CCSD valence correlation energy -0.249476550573 CCSD singlet pair energy -0.210634316906 CCSD triplet pair energy -0.092100627538 CCSD correlation energy -0.302734944891 Triples (T) contribution -0.007475064747 Total correlation energy -0.310210009638 CCSD total energy -76.358465572929 CCSD[T] energy -76.366175788984 CCSD-T energy -76.365778064288 !CCSD(T) total energy -76.365940637676 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 0.01 0.00 0.01 0.02 CCSD iterations 0.04 0.02 0.06 0.15 Triples 0.01 0.00 0.01 0.01 Program statistics: Available memory in ccsd: 199999800 Min. memory needed in ccsd: 37382 Max. memory used in ccsd: 43277 Max. memory used in cckext: 72925 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.41 500 610 700 900 950 970 1005 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 20 1.97 700 1000 520 2100 200 1001 2102 7360 7350 1002 GEOM BASIS MCVARS RHF OPTIONS BASIS RHF F12ABS EF12 BASIS 2101 1003 2103 2105 1004 2107 1005 2109 2111 2113 RHF BASIS RHF RHF BASIS RHF BASIS RHF RHF RHF PROGRAMS * TOTAL CCSD(T) HF INT CCSD HF INT CCSD(T) HF INT CCSD CPU TIMES * 12.96 0.18 0.01 0.16 0.32 0.03 0.26 0.17 0.03 0.15 0.26 REAL TIME * 21.68 SEC DISK USED * 595.49 MB SF USED * 94.82 MB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** ESCF3 = -76.06619217 AU ECCSDF123 = -76.36112258 AU ECCSDF12CORR3 = -0.29493041 AU ET3F12 = -0.00955044 AU ESCF4 = -76.06725920 AU ECCSDF124 = -76.36455931 AU ECCSDF12CORR4 = -0.29730012 AU ERELCCSDW2 = -76.38464263 AU ERELCCSDTW2 = -76.39319480 AU ERELTW2 = -0.00855217 AU ENONRELCCSDW2 = -76.33282443 AU ENONRELCCSDTW2 = -76.34136424 AU ENONRELTW2 = -0.00853981 AU EFCCCSDW2 = -76.33711428 AU EFCCCSDNOF = -76.30588334 AU EFCCCSDTNOF = -76.31300173 AU EFCTNOF = -0.00711840 AU EEACCSDW2 = -76.38982708 AU _EV2006 = 0.03674931 HARTREE _EV = 0.03674933 HARTREE _ENULL = 0.00000000 C/Vm _EHOMO = -0.50356154 _ELUMO = 0.14042028 _EMP2 = -76.35227083 AU _EMP2_SING = -0.19388557 AU _EMP2_TRIP = -0.10265464 AU _EMP2_SINGLES = 0.00000000 AU _EMP2_SCS = -76.35226730 AU _ECSING = -0.21063432 AU _ECTRIP = -0.09210063 AU _EF12_SING = -0.01236409 AU _EF12_TRIP = -0.00087693 AU _EF12_RHFRELAX = -0.00012364 AU _EF12_SINGLES = -0.00012364 AU _EF12_SCS = -0.01538255 AU _EF12_STRONG = -0.01324101 AU _EF12_CLOSE = 0.00000000 AU _EF12_WEAK = 0.00000000 AU _EF12_DIST = 0.00000000 AU _EF12S_SING = -0.01243390 AU _EF12S_TRIP = -0.00086832 AU _EF12S_SCS = -0.01546097 AU _EF12S_STRONG = -0.01330222 AU _EF12S_CLOSE = 0.00000000 AU _EF12S_WEAK = 0.00000000 AU _EF12S_DIST = 0.00000000 AU _EF12D_SING = -0.01301963 AU _EF12D_TRIP = -0.00096070 AU _EF12D_SCS = -0.01622132 AU _EF12D_STRONG = -0.01398032 AU _EF12D_CLOSE = 0.00000000 AU _EF12D_WEAK = 0.00000000 AU _EF12D_DIST = 0.00000000 AU _ENERGC = -76.35846557 AU _ENERG_CC = -0.03519458 AU _ENERG_CV = -0.01806382 AU _ENERG_VV = -0.24947655 AU _ENERGR = -76.05573063 AU _ENERGT(1:3) = [ -76.36594064 -76.36617579 -76.36577806] AU _ENERGY = -76.36594064 AU _ENUC = 9.18919320 AU _ECDIAG = -0.11502834 AU _EPDIAG = -0.11502834 AU _ERF = ERF _ERFC = ERFC _EXP = EXP _EMBEDENERGY = 0.00000000 AU _EMBE_TOTAL = 0.00000000 AU _EMBE_HF = 0.00000000 AU _EMBE_CORR = 0.00000000 AU SETTING EEACCSDNOF = -76.35846557 AU SETTING EEACCSDTNOF = -76.36594064 AU SETTING EEATNOF = -0.00747506 AU SETTING ESCFLIMITW2 = -76.06725920 AU SETTING ECCSDLIMITW2 = -0.29782410 AU SETTING ETLIMITW2 = -0.00942628 AU SETTING ECVCCSDW2 = -0.05271280 AU SETTING ECVPART = -0.00035667 AU SETTING DELTACVCCSDTW2 = -0.05834075 AU SETTING EW2F12VAL = -76.37450958 AU SETTING EW2F12ALL = -76.43285033 AU SETTING EW2F12ALLREL = -76.48468089 AU ESCFLIMITW2 = -76.06725920 AU ECCSDLIMITW2 = -0.29782410 AU ETLIMITW2 = -0.00942628 AU DELTARELCCSDTW2 = -0.05183056 AU DELTACVCCSDTW2 = -0.05834075 AU EW2F12VAL = -76.37450958 AU EW2F12ALL = -76.43285033 AU EW2F12ALLREL = -76.48468089 AU CCSD(T) HF-SCF CCSD HF-SCF CCSD(T) HF-SCF CCSD HF-SCF -76.36594064 -76.05573063 -76.38982708 -76.06055280 -76.31300173 -76.05573063 -76.33711428 -76.06055280 ********************************************************************************************************************************** Variable memory released