program cigrd effective density and fock matrix construction for analytic energy gradient evaluation for general mrci wave functions programmed by: ron shepard and hans lischka references: r. shepard, int. j. quantum chem. 31, 33 (1987). r. shepard, i. shavitt, r. m. pitzer, d. c. comeau, m. pepper, h. lischka, p. g. szalay, r. ahlrichs, f. b. brown, and j.-g. zhao, int. j. quantum chem. s22, 149 (1988). h. lischka, r. shepard, r. m. pitzer, i. shavitt, m. dallos, t. muller, p. g. szalay, m. seth, g. s. kedziora, s. yabushita, and z. zhang, phys. chem. chem. phys. 3, 664-673 (2001). version date: 13-aug-01 state-averag modifications: X.1999, by: Michal Dallos University Vienna, Austria ****************************************** ** PROGRAM: CIGRD ** ** PROGRAM VERSION: 5.4.2b ** ** DISTRIBUTION VERSION: 5.9.a ** ****************************************** This Version of Program cigrd is Maintained by: Hans Lischka Institute for Theoretical Chemistry University of Vienna Waeringerstr 17, A-1090 Wien, Austria Internet: hans.lischka@univie.ac.at Thomas Mueller Central Institute of Applied Mathematics Research Centre Juelich D-52425 Juelich, Germany Internet: th.mueller@fz-juelich.de workspace allocation information: lencor=******** mem1= 0 ifirst= 1 ===echo of the user input=============================================== &input nadcalc=0 drt1=1, root1=1, drt2=1, root2=2, nmiter= 100, print=0, fresdd=1, fresaa=1, fresvv=1, mdir=1, cdir=1, wndtol=1e-7,wnatol=1e-7,wnvtol=1e-7 &end ======================================================================== input parameters: cigopt(*)= 0 1 1 1 0 0 0 0 0 0 ldamin= 511 ldamax= 4095 ldainc= 64 lenm1e= 2047 n1embf= 1636 lenm2e= 2047 n2embf= 1364 internal fortran initial unit unit filename ------ ------ -------- 1 6 cigrdls internal fortran initial unit unit filename ------ ------ -------- 2 5 cigrdin internal fortran initial unit unit filename ------ ------ -------- 3 10 cidrtfl internal fortran initial unit unit filename ------ ------ -------- 4 11 moints internal fortran initial unit unit filename ------ ------ -------- 5 12 cid1fl internal fortran initial unit unit filename ------ ------ -------- 6 13 cid2fl internal fortran initial unit unit filename ------ ------ -------- 7 14 mcdrtfl internal fortran initial unit unit filename ------ ------ -------- 8 15 mcd1fl internal fortran initial unit unit filename ------ ------ -------- 9 16 mcd2fl internal fortran initial unit unit filename ------ ------ -------- 10 17 mcdrtfl.* internal fortran initial unit unit filename ------ ------ -------- 11 36 civout.xx internal fortran initial unit unit filename ------ ------ -------- 12 19 restart internal fortran initial unit unit filename ------ ------ -------- 13 20 mchess internal fortran initial unit unit filename ------ ------ -------- 14 21 effd1fl internal fortran initial unit unit filename ------ ------ -------- 15 22 effd2fl internal fortran initial unit unit filename ------ ------ -------- 16 23 nocoef_cigrd internal fortran initial unit unit filename ------ ------ -------- 17 50 mcscr2 internal fortran initial unit unit filename ------ ------ -------- 18 51 hdiagf internal fortran initial unit unit filename ------ ------ -------- 19 24 mcscfin internal fortran initial unit unit filename ------ ------ -------- 20 25 moints2 internal fortran initial unit unit filename ------ ------ -------- 21 63 mciscr internal fortran initial unit unit filename ------ ------ -------- 22 33 cid1trfl internal fortran initial unit unit filename ------ ------ -------- 23 35 mcdftfl.* internal fortran initial unit unit filename ------ ------ -------- 24 34 mcoftfl.* Calculation mode: MR-CISD/MR_AQCC calculation. MCSCF user input information: ======== echo of the mcscf input ======== ------------------------------------------------------------------------ &input niter=600, nmiter=30, nciitr=30, tol(3)=1.e-4, tol(2)=1.e-4, tol(1)=1.e-8, NSTATE=0, npath=1,3,9,10,13,17,19,21,-11,12, 2, ncoupl=5, FCIORB= 1,13,20,1,14,20,1,15,20,1,16,20,1,17,20,1,18,20 NAVST(1) = 2, WAVST(1,1)=1 , WAVST(1,2)=1 , &end ------------------------------------------------------------------------ *** State averaging information: *** MCSCF calculation performed for 1 DRT. DRT first state no.of aver. states weights 1 ground state 2 0.500 0.500 listing file: fortran unit= 6, name( 1)=/data/JOB_NAD/WORK/cigrdls input file: fortran unit= 5, name( 2)=/data/JOB_NAD/WORK/cigrdin input file: fortran unit=24, name(19)=/data/JOB_NAD/WORK/mcscfin mo integrals file: fortran unit=11, name( 4)=/data/JOB_NAD/WORK/moints moint file header information ntitle = 5 nsym = 1 nmot = 64 ninfo = 5 nenrgy = 1 A 64 info(*)= 1 4096 3272 4096 2730 labels(:)= 1: tout:001 2: tout:002 3: tout:003 4: tout:004 5: tout:005 6: tout:006 7: tout:007 8: tout:008 9: tout:009 10: tout:010 11: tout:011 12: tout:012 13: tout:013 14: tout:014 15: tout:015 16: tout:016 17: tout:017 18: tout:018 19: tout:019 20: tout:020 21: tout:021 22: tout:022 23: tout:023 24: tout:024 25: tout:025 26: tout:026 27: tout:027 28: tout:028 29: tout:029 30: tout:030 31: tout:031 32: tout:032 33: tout:033 34: tout:034 35: tout:035 36: tout:036 37: tout:037 38: tout:038 39: tout:039 40: tout:040 41: tout:041 42: tout:042 43: tout:043 44: tout:044 45: tout:045 46: tout:046 47: tout:047 48: tout:048 49: tout:049 50: tout:050 51: tout:051 52: tout:052 53: tout:053 54: tout:054 55: tout:055 56: tout:056 57: tout:057 58: tout:058 59: tout:059 60: tout:060 61: tout:061 62: tout:062 63: tout:063 64: tout:064 moint file header information Hermit Integral Program : SIFS version compute-0-11.loca 17:33:29.254 16-Dec-05 cidrt_title DRT#1 title mofmt: formatted orbitals label=morbl compute-0-11.loca 17:33:35.021 16-Dec-05 SIFS file created by program tran. compute-0-11.loca 17:33:35.066 16-Dec-05 moint core energy(*) values: energy( 1)= 8.404618412110E+01, ietype= -1, core energy of type: Nuc.Rep. total mo core energy = 8.404618412110E+01 1-e CI density read from file: cid1fl 2-e CI density read from file: cid2fl ci 1-particle density file: fortran unit=12, name( 5)=/data/ak47/JOB_NAD/WORK/cid1fl ci density file header information: cidrt_title DRT#1 (isym:nbpsy) 1: 64 ci drt file: fortran unit=10, name( 3)=/data/JOB_NAD/WORK/cidrtfl symmetry labels: a ci drt information: cidrt_title DRT#1 nmotd = 64 nfctd = 0 nfvtd = 0 nmot = 64 niot = 18 cidrt header read ****** MCSCF DRT info section ****** Information for MCSCF DRT number 1 mcscf drt header information: title Molecular symmetry group: a Total number of electrons: 32 Spin multiplicity: 1 Number of doubly occ.orbital 12 Number of active orbitals: 6 Number of active electrons: 8 Total number of CSFs: 105 mapml(*) 13 14 15 16 17 18 doub(*) 1 2 3 4 5 6 7 8 9 10 11 12 mcscf restart file: fortran unit=19, name(12)=/data/ak47/JOB_NAD/WORK/restart mcscf 1-particle density file: fortran unit=15, name( 8)=/data/JOB_NAD/WORK/mcd1fl energy( 1)= 8.404618412110E+01, ietype= -1, core energy of type: Nuc.Rep. energy( 2)= -2.276829883834E+02, ietype=-1025, total energy of type: MCSCF energy( 3)= 6.876916813781E-10, ietype=-2050, cnvginf energy of type: MC-D.E. energy( 4)= 3.948689647422E-07, ietype=-2051, cnvginf energy of type: MC-Wnorm energy( 5)= 2.578483262004E-08, ietype=-2052, cnvginf energy of type: MC-Knorm energy( 6)= 5.183726573064E-15, ietype=-2053, cnvginf energy of type: MC-ApxDE mcscf density file header information: Hermit Integral Program : SIFS version compute-0-11.loca 17:33:29.254 16-Dec-05 elast: -2.276829883834312E+02 hartree. total number of irreps: 1 (isym:nipsy) 1: 18 (isym:nmpsy) 1: 64 nonzero mcres(*) orbital masks: orbital= 13 mask= 00000020 orbital= 14 mask= 00000020 orbital= 15 mask= 00000020 orbital= 16 mask= 00000020 orbital= 17 mask= 00000020 orbital= 18 mask= 00000020 mo-to-internal mapping vector [i:mo(i)]: 1: 1 2: 2 3: 3 4: 4 5: 5 6: 6 7: 7 8: 8 9: 9 10: 10 11: 11 12: 12 13: 13 14: 14 15: 15 16: 16 17: 17 18: 18 19: 0 20: 0 21: 0 22: 0 23: 0 24: 0 25: 0 26: 0 27: 0 28: 0 29: 0 30: 0 31: 0 32: 0 33: 0 34: 0 35: 0 36: 0 37: 0 38: 0 39: 0 40: 0 41: 0 42: 0 43: 0 44: 0 45: 0 46: 0 47: 0 48: 0 49: 0 50: 0 51: 0 52: 0 53: 0 54: 0 55: 0 56: 0 57: 0 58: 0 59: 0 60: 0 61: 0 62: 0 63: 0 64: 0 mcd1fl header information read faar: 0 active-active rotations allowed out of: 15 possible. Size of orbital-Hessian matrix B: 424476 1. B[ad,ad] 3024 2. B[aa,ad] 0 3. B[aa,aa] 0 4. B[vd,ad] 39744 5. B[vd,aa] 0 6. B[vd,vd] 165048 7. B[va,ad] 19872 8. B[va,aa] 0 9. B[va,vd] 152352 10.B[va,va] 44436 Size of the orbital-state Hessian matrix C: 0 11.C[csf,ad] 0 12.C[csf,aa] 0 13.C[csf,vd] 0 14.C[csf,va] 0 Total size of the state Hessian matrix M: 0 Size of HESSIAN-matrix for quadratic conv.: 424476 !timer: initialization and setup requirecpu_time= 0.001 walltime= 0.002 one electron hamiltonian and overlap integrals read !timer: reading 1-e arrays required cpu_time= 0.002 walltime= 0.002 dalen: da sorting parameters, nbuk= 1 lendar= 4095 nvpbk= 2729 nvpsg= 4326400 beginning two-electron integral sort... sort1: nvals= 2163886 nvlout= 4325694 !timer: 2-e integral sort required cpu_time= 0.176 walltime= 0.176 ci 2-particle density file: fortran unit=13, name( 6)=/data/JOB_NAD/WORK/cid2fl beginning two-particle density matrix sort... sort1: nvals= 399379 nvlout= 797759 !timer: 2-particle density sort requiredcpu_time= 0.031 walltime= 0.030 !timer: fci(*) construction required cpu_time= 0.302 walltime= 0.302 IOSRES:wnatol 1.000000000000000E-007 anumer,wnatol -1.133667572415849E-007 1.000000000000000E-007 a-a resolution required T anumer,wnatol -1.343259609158935E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol 8.567904447986247E-009 1.000000000000000E-007 anumer,wnatol -4.875618955470167E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol 7.612900075014948E-008 1.000000000000000E-007 anumer,wnatol -1.653197233025816E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol -5.329760990315999E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol -7.120293739706386E-009 1.000000000000000E-007 anumer,wnatol -6.109978751685674E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol -2.219191462639993E-005 1.000000000000000E-007 a-a resolution required T anumer,wnatol 2.870778729338966E-007 1.000000000000000E-007 a-a resolution required T anumer,wnatol -1.145668009569500E-005 1.000000000000000E-007 a-a resolution required T anumer,wnatol 2.992663793589378E-009 1.000000000000000E-007 anumer,wnatol -4.268242473992416E-008 1.000000000000000E-007 anumer,wnatol -7.403309711381063E-007 1.000000000000000E-007 a-a resolution required T Block resolution info: numaa = 4096 numado = 4096 numaf = 4096 qfresd = T qfresa = T qfresv = T qresaf = F mcd1fl and fock matrices read IOSRES:wnatol 1.000000000000000E-007 anumer,wnatol -1.133667572415849E-007 1.000000000000000E-007 a-a resolution required T anumer,wnatol -1.343259609158935E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol 8.567904447986247E-009 1.000000000000000E-007 anumer,wnatol -4.875618955470167E-006 1.000000000000000E-007 a-a resolution required T anumer,wnatol 7.612900075014948E-008 1.000000000000000E-007 anumer,wnatol -1.653197233025816E-006 1.000000000000000E-007 iosres: n.o. mp,mq,anumer,denom= 16 15-0.16531972E-05 0.90878542E-07