--invoking executable-- /home/lorenzo/cfour-2.1/bin/xjoda ************************************************************************* <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> ************************************************************************* **************************************************************** * CFOUR Coupled-Cluster techniques for Computational Chemistry * **************************************************************** Department of Chemistry Institut fuer Physikalische Chemie University of Florida Universitaet Mainz Gainesville, FL 32611, USA D-55099 Mainz, Germany Department of Chemistry Fakultaet fuer Chemie und Biowiss. Johns Hopkins University Karlsruher Institut fuer Technologie Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany Department of Chemistry Department of Physical Chemistry Southern Methodist University Eotvos Lorand University Dallas, TX 75275, USA H-1053 Budapest, Hungary Version 2.1 callista.theory.phys.ucl.ac.uk Tue 16 Mar 15:19:39 GMT 2021 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** CFOUR calculation for HF F 0.000000 0.00000000 0.00000000 H 0.000000 3.00000000 0.00000000 *CFOUR(CALC_LEVEL=CCSD COORD=CARTESIAN UNITS=1 REFERENCE=RHF SCF_CONV=8 CC_CONV=8 LINEQ_CONV=8 CC_PROGRAM=MRCC INPUT_MRCC=OFF BASIS=PVDZ CHARGE=0 MULTIPLICITY=1 DBOC=1 FROZEN_CORE=1 MEM_UNIT=GB MEMORY_SIZE=4) %masses 18.99840322 1.0078250321 ******************************************************************************** ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- ABCDTYPE IABCDT STANDARD [ 0] *** ANHARMONIC IANHAR OFF [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** ANH_MODE ANHMOD VIBRATION [ 0] *** ANH_STEPSIZ ICUBST 50000 x 10-6 ANH_SYMMETR IANHSM ABELIAN [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** AV_SCF IAVSCF OFF [ 0] *** BASIS IBASIS PVDZ [ 13] *** BOTHVECTORS BOTHVC OFF [ 0] *** BOX_POTENT IPIAB OFF [ 0] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 4096 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CCSD [ 10] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 8 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_GUESS ICCGES MP2 [ 0] *** CC_MAXCYC ICCCYC 100 cycles CC_PROGRAM ICCPRO MRCC [ 2] *** CHARGE ICHRGE 0 *** CHOLESKY ICHOLE OFF [ 0] *** CIS_CONV ICISTL 5 *** COMM_SIZE IPSIZE *** *** CONSTANT ICONST OLD [ 1] *** CONTINUUM ICONTU NONE [ 0] *** CONTRACTION ICNTYP GENERAL [ 1] *** COORDINATES ICOORD CARTESIAN [ 1] *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles CUBIC ICUBIC OFF [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** DBOC IDBOC ON [ 1] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** DEVMEM_SIZE IDVMEM ********* MByte DIAG_MRCC IEOMST 10D- 0 *** DIFF_TYPE IDIFTY RELAXED [ 0] *** DIRECT IDIRCT OFF [ 0] *** DROPMO IDRPMO NONE ECP IECP OFF [ 0] *** EIGENVECTOR IVEC 1 *** EL_ANHARM IELANH OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** EOMIP IEOMIP OFF [ 0] *** EOMLEVEL HBARFM SAME [ 0] *** EOM_MRCC IMRCCE NEW [ 1] *** EOM_NONIT EOMNON OFF [ 0] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_ORDER IEXORD ENERGY [ 0] *** EOM_PROPSTA IEOMST 0 *** ESTATE_CONV IEXTOL 10D- 5 *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** ESTATE_LOCK IESLOC ON [ 1] *** ESTATE_MAXC IEXMXC 40 *** ESTATE_PROP IEXPRP OFF [ 0] *** EVAL_HESS IRECAL 0 # of cyc. EXCITATION IEXCIT 0 *** EXCITE IEXCIT NONE [ 0] *** EXTERN_POT IEXPOT OFF [ 0] *** FCGRADNEW IFCGNW OFF [ 0] *** FC_FIELD IFINFC 0 x 10-6 FD_CALTYPE IFDCAL GRADONLY [ 0] *** FD_PROJECT IFDPRJ OFF [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr FD_USEGROUP IFDGRP FULL [ 0] *** FILE_RECSIZ IFLREC 4096 words FINITE_PERT IFIPER 0 x 10-6 FIXGEOM IFIXGM OFF [ 0] *** FOCK IFOCK AO [ 1] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** FROZEN_CORE IFROCO ON [ 1] *** GAMMA_ABCD IGABCD STORE [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** GENBAS_4 IGNBS4 0 *** GEO_CONV ICONTL 5 H/bohr GEO_MAXCYC IOPTCY 50 *** GEO_MAXSTEP IMXSTP 300 millibohr GEO_METHOD INR SINGLE_POINT[ 5] *** GIAO IGIAO OFF [ 1] *** GIMIC IGIMIC OFF [ 0] *** GRID IGRID OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** GUESS IGUESS MOREAD [ 0] *** HBAR IHBAR OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** HFSTABILITY ISTABL OFF [ 0] *** INCORE INCORE OFF [ 0] *** INPUT_MRCC IMRCC OFF [ 0] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** KEYWORD_OUT IDMPKW NO [ 0] *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 8 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 100 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ 500000000 words MEM_UNIT IMEMU GB [ 3] *** MRCC IMRCCC OFF [ 0] *** MULTIPLICTY IMULTP 1 *** NACOUPLING IVCOUP OFF [ 0] *** NEGEVAL IDIE ABORT [ 0] *** NEWNORM INEWNO OFF [ 0] *** NON-HF INONHF OFF [ 0] *** NTOP_TAMP ITOPT2 15 *** NUC_MODEL INUCMO POINT [ 0] *** OCCUPATION IOCCU ESTIMATED BY SCF OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** OPTVIB IOPTVB OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_INT IPINTS ON [ 1] *** PARA_PRINT IPPRIN 0 *** PERT_ORB IPTORB CANONICAL [ 1] *** POINTS IGRDFD 0 *** PRINT IPRNT 0 *** PROPS IPROPS OFF [ 0] *** PROP_INTEGR IINTYP INTERNAL [ 0] *** PSI IPSI OFF [ 0] *** QC_ALG IQCALG FLM [ 0] *** QC_LINALG IQCLIN TRIDIAG [ 2] *** QC_MAXCYC IQCMAX 10D-100 cycles QC_MAXSCFCY IQCMSC 10D- 15 cycles QC_RTRUST IQCRTR 10D- 0 x 10-3 QC_SKIPSCF IQCSKI OFF [ 0] *** QC_START IQCSTA 10D- 1 *** QRHFGUESS IQGUES OFF [ 0] *** QUARTIC IQUART OFF [ 0] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** RDO IRDOFM ON [ 1] *** REDUCE_REPR REDREP Ir [ 0] *** REFERENCE IREFNC RHF [ 0] *** RELATIVIST IRELAT OFF [ 0] *** RELAX_DENS IRDENS ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** ROT_EVEC ROTVEC 0 *** SAVE_INTS ISVINT OFF [ 0] *** SCALE_ON ISTCRT 0 *** SCF_CONV ISCFCV 10D- 8 *** SCF_DAMPING IDAMP 0 x 10-3 SCF_EXPORDE IRPPOR 6 *** SCF_EXPSTAR IRPPLS 8 *** SCF_EXTRAPO IRPP ON [ 1] *** SCF_MAXCYC ISCFCY 150 cycles SCF_NOSTOP ISCFST OFF [ 0] *** SCF_PRINT ISCFPR 0 *** SCF_PROG ISCFPR SCF [ 0] *** SD_FIELD IFINSD 0 x 10-6 SOPERT IPERSO OFF [ 0] *** SPHERICAL IDFGHI ON [ 1] *** SPINORBIT ISOCAL OFF [ 0] *** SPINROTATIO ISRCON OFF [ 0] *** SPIN_FLIP ISPFLP OFF [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** SPIN_SCAL ISCSMP OFF [ 0] *** STEEPSCALE ISTPSC 1000 x 10-3 SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** SYMMETRY ISYM ON [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** T4_EXTRAPOL IT4EXP OFF [ 0] *** TAMP_SUM IEVERY 5 *** TESTSUITE ITESTS OFF [ 0] *** THERMOCH ITHERM OFF [ 0] *** TOL_CHOLESK ITOLCH 10D- 4 *** TRANGRAD IRESRM OFF [ 0] *** TRANS_INV ITRAIN IGNORE [ 1] *** TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** TRIP_ALGORI ITRALG NORMAL [ 0] *** UIJ_THRESHO IUIJTH 1 *** UNITS IUNITS BOHR [ 1] *** UNOS IUNOS OFF [ 0] *** UPDATE_HESS IHUPDT ON [ 1] *** VIBPHASE ISETPH STANDARD [ 0] *** VIBRATION IVIB ANALYTIC [ 1] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** VNATORB IVNORB OFF [ 0] *** VTRAN IVTRAN FULL/PARTIAL[ 0] *** XFIELD IXEFLD 0 x 10-6 XFORM_TOL IXFTOL 10D- 11 *** YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 ZSCALE_EXP IZEXPS OFF [ 0] *** ------------------------------------------------------------------- @GETXYZ-I, 2 atoms read from ZMAT. read masses from ZMAT file read masses from ZMAT file Rotational constants (in cm-1): 6.9889983722 6.9889983722 Rotational constants (in MHz): 209524.9294498081 209524.9294498081 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** ---------------------------------------------------------------- Coordinates used in calculation (QCOMP) ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- F 9 -0.00000000 0.00000000 0.15112669 H 1 0.00000000 0.00000000 -2.84887331 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F H [ 1] [ 2] F [ 1] 0.00000 H [ 2] 1.58753 0.00000 rotcon2 Rotational constants (in cm-1): 6.9889983722 0.0000000000 Rotational constants (in MHz): 209524.9294498081 0.0000000000 ECPDATA file not present. Using default ECPDATA. There is 1 frozen-core orbital. There are 19 basis functions. @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.20 seconds. --executable xjoda finished with status 0 in 0.22 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvmol SERIAL VERSION OF MOLECULE STARTED ******************************************************************************** INPUT FROM MOL FILE ******************************************************************************** INTGRL 1 0 1 0 0 0 0 0 0 *** CFOUR Program System (Release V0.1) *** CFOUR calculation for HF 2 2 X Y 0.10E-08 0 0 9999.00 3.00 9.00000000 1 3 1 1 1 F #1 -0.000000000000000 0.000000000000000 0.151126692058141 9 3 14710.0000000000 7.210000000000000E-004 -1.650000000000000E-004 0.000000000000000E+000 2207.00000000000 5.553000000000000E-003 -1.308000000000000E-003 0.000000000000000E+000 502.800000000000 2.826700000000000E-002 -6.495000000000000E-003 0.000000000000000E+000 142.600000000000 0.106444000000000 -2.669100000000000E-002 0.000000000000000E+000 46.4700000000000 0.286814000000000 -7.369000000000001E-002 0.000000000000000E+000 16.7000000000000 0.448641000000000 -0.170776000000000 0.000000000000000E+000 6.35600000000000 0.264761000000000 -0.112327000000000 0.000000000000000E+000 1.31600000000000 1.533300000000000E-002 0.562814000000000 0.000000000000000E+000 0.389700000000000 -2.332000000000000E-003 0.568778000000000 1.00000000000000 4 2 22.6700000000000 4.487800000000000E-002 0.000000000000000E+000 4.97700000000000 0.235718000000000 0.000000000000000E+000 1.34700000000000 0.508521000000000 0.000000000000000E+000 0.347100000000000 0.458120000000000 1.00000000000000 1 1 1.64000000000000 1.00000000000000 1.00000000 1 2 1 1 H #2 0.000000000000000 0.000000000000000 -2.848873307941859 4 2 13.0100000000000 1.968500000000000E-002 0.000000000000000E+000 1.96200000000000 0.137977000000000 0.000000000000000E+000 0.444600000000000 0.478148000000000 0.000000000000000E+000 0.122000000000000 0.501240000000000 1.00000000000000 1 1 0.727000000000000 1.00000000000000 FINISH ******************************************************************************** ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. SPHERICAL HARMONICS ARE USED. INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. NUCLEAR REPULSION ENERGY : 3.0000000000 A.U. @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS. @TWOEL-I, 1075 INTEGRALS OF SYMMETRY TYPE I I I I @TWOEL-I, 1590 INTEGRALS OF SYMMETRY TYPE I J I J @TWOEL-I, 1082 INTEGRALS OF SYMMETRY TYPE I I J J @TWOEL-I, 378 INTEGRALS OF SYMMETRY TYPE I J K L @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4125. @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. OMP_NUM_THREADS not specified; defaulting to 1 Running with 1 threads/proc --executable xvmol finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvmol2ja @GETMEM-I, Allocated 3814 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvmol2ja finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvscf There are 19 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 10 2 4 3 4 4 1 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: CXv Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 8) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 55509 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 0 MB of main memory. Initialization and symmetry analysis required 0.003 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 3.000000000000000 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 1 -93.515684767919510 0.9046805994D+01 current occupation vector 3 1 1 0 3 1 1 0 2 -92.877680508369338 0.1125726338D+02 current occupation vector 4 0 1 0 4 0 1 0 3 -97.314942182798276 0.1125470218D+02 current occupation vector 3 1 1 0 3 1 1 0 4 -96.845783920740686 0.3640977306D+01 current occupation vector 4 0 1 0 4 0 1 0 5 -98.352335471003386 0.3168084019D+01 current occupation vector 3 1 1 0 3 1 1 0 6 -98.452643953138917 0.2866169941D+01 current occupation vector 3 1 1 0 3 1 1 0 7 -98.984330891705412 0.2503771749D+01 current occupation vector 3 1 1 0 3 1 1 0 8 -99.011203341889782 0.2331034094D+01 current occupation vector 3 1 1 0 3 1 1 0 9 -99.847641867431548 0.9501950692D+00 current occupation vector 3 1 1 0 3 1 1 0 10 -99.849552383845534 0.7879740241D-01 current occupation vector 3 1 1 0 3 1 1 0 11 -99.849750825005302 0.2260390938D-01 current occupation vector 3 1 1 0 3 1 1 0 12 -99.849792247177376 0.1010715092D-01 current occupation vector 3 1 1 0 3 1 1 0 13 -99.849794285465805 0.2269980595D-02 current occupation vector 3 1 1 0 3 1 1 0 14 -99.849794298586346 0.1672974620D-03 current occupation vector 3 1 1 0 3 1 1 0 15 -99.849794298786662 0.2929483662D-04 current occupation vector 3 1 1 0 3 1 1 0 16 -99.849794298790016 0.3796941766D-05 current occupation vector 3 1 1 0 3 1 1 0 17 -99.849794298790471 0.6589791146D-06 current occupation vector 3 1 1 0 3 1 1 0 18 -99.849794298790314 0.1581419122D-06 current occupation vector 3 1 1 0 3 1 1 0 19 -99.849794298790385 0.3096891543D-07 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. Density matrix saved to file den.dat total electron number: 10.0000000000000 E(SCF)= -99.849794298790428 0.2202870553D-08 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 2 @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1 @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 2 @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.2784079388 -715.0718335653 SG+ A1 (1) 2 2 -1.4789212563 -40.2434933228 SG+ A1 (1) 3 15 -0.5911301853 -16.0854701110 PI B2 (3) 4 11 -0.5911301852 -16.0854701099 PI B1 (2) 5 3 -0.5463315789 -14.8664380556 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 -0.0063583455 -0.1730193772 SG+ A1 (1) 7 5 0.5729787310 15.5915439298 SG+ A1 (1) 8 16 1.3195372410 35.9064337752 PI B2 (3) 9 12 1.3195372410 35.9064337756 PI B1 (2) 10 6 1.3902616571 37.8309429779 SG+ A1 (1) 11 17 1.5821081407 43.0513511963 PI B2 (3) 12 13 1.5821081407 43.0513511969 PI B1 (2) 13 7 1.6522442475 44.9598516896 SG+ A1 (1) 14 8 2.2807696734 62.0628980301 SG+ A1 (1) 15 18 4.0359958734 109.8250311110 PI B2 (3) 16 14 4.0359958734 109.8250311110 PI B1 (2) 17 19 4.0441148284 110.0459591105 DE A2 (4) 18 9 4.0441148284 110.0459591105 DE A1 (1) 19 10 4.1483991298 112.8836792177 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xvscf finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvtran @GETMEM-I, Allocated 3814 MB of main memory. Full RHF integral transformation Frozen-core orbitals requested within analytic derivative calculation Transformation of IIII integrals : 1 pass through the AO integral file was required. 1075 AO integrals were read. 1651 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 1082 AO integrals were read. 1275 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 1590 AO integrals were read. 1851 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 378 AO integrals were read. 480 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2784079 1 11 4.0441148 1 2 -1.4789213 1 12 4.1483991 1 3 -0.5463316 1 13 1.3195372 2 4 -0.5911302 2 14 1.5821081 2 5 -0.5911302 3 15 4.0359959 2 6 -0.0063583 1 16 1.3195372 3 7 0.5729787 1 17 1.5821081 3 8 1.3902617 1 18 4.0359959 3 9 1.6522442 1 19 4.0441148 4 10 2.2807697 1 ------------------------------------------------------------------------ -26.2784079388372 -1.47892125627161 -0.546331578850427 -0.591130185238984 -0.591130185282609 -6.358345500858209E-003 0.572978731018180 1.39026165710878 1.65224424751607 2.28076967340274 4.04411482844736 4.14839912981911 1.31953724100689 1.58210814070243 4.03599587336571 1.31953724099187 1.58210814068086 4.03599587336558 4.04411482844736 @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvtran finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xintprc @GETMEM-I, Allocated 3814 MB of main memory. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 1597 PPPH 2067 PPHH 729 PHPH 488 PHHH 327 HHHH 49 TOTAL 5257 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -99.849794298790 a.u. E2(AA) = -0.028144707276 a.u. E2(AB) = -0.174029345552 a.u. E2(TOT) = -0.230318760103 a.u. Total MP2 energy = -100.080113058893 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 6 6]-0.15152 [ 3 3 7 6] 0.03922 [ 3 3 6 7] 0.03922 [ 5 3 16 6]-0.02640 [ 3 5 6 16]-0.02640 [ 4 3 13 6]-0.02640 [ 3 4 6 13]-0.02640 [ 3 3 7 7]-0.02556 [ 4 4 14 14]-0.02535 [ 5 5 17 17]-0.02535 [ 4 3 14 6]-0.02346 [ 3 4 6 14]-0.02346 [ 5 3 17 6]-0.02346 [ 3 5 6 17]-0.02346 [ 4 4 14 13]-0.02133 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1388 symmetry allowed elements): 0.2386154271. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xintprc finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xint @GETMEM-I, Allocated 3814 MB of main memory. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. --executable xint finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:39 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:40 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1.3 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2649 0.8892 Integer: 0.9458 Total: 1.2107 1.8350 ************************ 2021-03-16 15:19:40 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -99.849794298790 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.07525920 CPU time [min]: 0.002 Wall time [min]: 0.001 Iteration 1 CC energy: -100.08011306 Energy decrease: 0.23031876 ====================================================================== Norm of residual vector: 0.16508998 CPU time [min]: 0.003 Wall time [min]: 0.002 Iteration 2 CC energy: -100.07665148 Energy decrease: 0.00346157 ====================================================================== Norm of residual vector: 0.06392609 CPU time [min]: 0.004 Wall time [min]: 0.002 Iteration 3 CC energy: -100.08715197 Energy decrease: 0.01050049 ====================================================================== Norm of residual vector: 0.02292783 CPU time [min]: 0.005 Wall time [min]: 0.003 Iteration 4 CC energy: -100.09137965 Energy decrease: 0.00422768 ====================================================================== Norm of residual vector: 0.00989934 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 5 CC energy: -100.09085998 Energy decrease: 0.00051967 ====================================================================== Norm of residual vector: 0.00219458 CPU time [min]: 0.007 Wall time [min]: 0.004 Iteration 6 CC energy: -100.09090876 Energy decrease: 0.00004878 ====================================================================== Norm of residual vector: 0.00061275 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 7 CC energy: -100.09089346 Energy decrease: 0.00001530 ====================================================================== Norm of residual vector: 0.00017599 CPU time [min]: 0.009 Wall time [min]: 0.005 Iteration 8 CC energy: -100.09088460 Energy decrease: 0.00000886 ====================================================================== Norm of residual vector: 0.00003626 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 9 CC energy: -100.09088608 Energy decrease: 0.00000148 ====================================================================== Norm of residual vector: 0.00000894 CPU time [min]: 0.011 Wall time [min]: 0.006 Iteration 10 CC energy: -100.09088608 Energy decrease: 1.3391E-09 ====================================================================== Norm of residual vector: 0.00000200 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 11 CC energy: -100.09088603 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000052 CPU time [min]: 0.013 Wall time [min]: 0.007 Iteration 12 CC energy: -100.09088605 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000011 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 13 CC energy: -100.09088606 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.015 Wall time [min]: 0.008 Iteration 14 CC energy: -100.09088605 Energy decrease: 1.5828E-09 ====================================================================== Norm of residual vector: 4.3016E-09 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 15 CC energy: -100.09088605 Energy decrease: 1.5977E-10 ====================================================================== Norm of residual vector: 9.8081E-10 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 16 CC energy: -100.09088605 Energy decrease: 8.3645E-11 ====================================================================== Norm of residual vector: 2.4700E-10 CPU time [min]: 0.019 Wall time [min]: 0.009 Iteration 17 CC energy: -100.09088605 Energy decrease: 6.8212E-13 ====================================================================== Norm of residual vector: 5.1489E-11 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 18 CC energy: -100.09088605 Energy decrease: 3.6522E-12 ====================================================================== Norm of residual vector: 1.0141E-11 CPU time [min]: 0.021 Wall time [min]: 0.010 Iteration 19 CC energy: -100.09088605 Energy decrease: 7.9581E-13 ====================================================================== Norm of residual vector: 2.2873E-12 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 20 CC energy: -100.09088605 Energy decrease: 5.6843E-14 ====================================================================== Norm of residual vector: 4.4641E-13 CPU time [min]: 0.023 Wall time [min]: 0.011 Iteration 21 CC energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 21 steps. Final results: Total CCSD energy [au]: -100.090886054325 Total MP2 energy [au]: -100.080113058893 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.07557415 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 1 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.39835845 CPU time [min]: 0.026 Wall time [min]: 0.013 Iteration 2 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.14480617 CPU time [min]: 0.028 Wall time [min]: 0.014 Iteration 3 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02730348 CPU time [min]: 0.029 Wall time [min]: 0.015 Iteration 4 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00971226 CPU time [min]: 0.031 Wall time [min]: 0.016 Iteration 5 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00199507 CPU time [min]: 0.033 Wall time [min]: 0.016 Iteration 6 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00043348 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 7 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00011414 CPU time [min]: 0.036 Wall time [min]: 0.018 Iteration 8 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002422 CPU time [min]: 0.038 Wall time [min]: 0.019 Iteration 9 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000562 CPU time [min]: 0.039 Wall time [min]: 0.020 Iteration 10 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000130 CPU time [min]: 0.041 Wall time [min]: 0.021 Iteration 11 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000032 CPU time [min]: 0.043 Wall time [min]: 0.021 Iteration 12 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000008 CPU time [min]: 0.045 Wall time [min]: 0.022 Iteration 13 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.046 Wall time [min]: 0.023 Iteration 14 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.7280E-09 CPU time [min]: 0.048 Wall time [min]: 0.024 Iteration 15 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 5.6589E-10 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 16 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0614E-10 CPU time [min]: 0.051 Wall time [min]: 0.026 Iteration 17 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.0033E-11 CPU time [min]: 0.053 Wall time [min]: 0.027 Iteration 18 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.6911E-12 CPU time [min]: 0.055 Wall time [min]: 0.027 Iteration 19 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0038E-12 CPU time [min]: 0.057 Wall time [min]: 0.028 Iteration 20 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.4636E-13 CPU time [min]: 0.058 Wall time [min]: 0.029 Iteration 21 CI energy: -100.09088605 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 21 steps. Final results: Total CCSD energy [au]: -100.090886054325 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: -100.090886054325 ************************ 2021-03-16 15:19:42 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.35 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xdens @GETMEM-I, Allocated 3814 MB of main memory. CCSD density and intermediates are calculated. Unrelaxed density for DBOC is calculated The perturbed orbitals are chosen canonical. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 sort for dboc ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 2.00000 1.98801 1.97957 1.97957 1.85061 0.14619 0.01464 0.01464 0.00806 0.00358 0.00290 0.00290 0.00288 0.00283 0.00283 0.00040 0.00017 0.00017 0.00005 Trace of density matrix : 10.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xdens finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Integrals for DBOC will be evaluated First contribution to E(DBOC): 3.89117 cm-1 Second contribution to E(DBOC): -675.53593 cm-1 Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Evaluation of 2e integral derivatives required 0.03 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.09 seconds. --executable xvdint finished with status 0 in 0.12 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xcphf @GETMEM-I, Allocated 3814 MB of main memory. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT hessian and dipole derivatives. irreducible representation Nr. 1 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 2 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 3 # geometric perturbations 2 # electric field perturbations 1 irreducible representation Nr. 4 # geometric perturbations 0 # electric field perturbations 0 There are 3 perturbations within irrep 1. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 There are 3 perturbations within irrep 2. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] (U[ij] element of 0.14349D+01 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] (U[ij] element of -0.14349D+01 is above threshold) There are 3 perturbations within irrep 3. CPHF converged after 16 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] (U[ij] element of 0.14349D+01 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] (U[ij] element of -0.14349D+01 is above threshold) SCF static dipole polarizability -------------------------------- Ex Ey Ez Ex 1.328290 0.000000 0.000000 Ey 0.000000 1.328290 0.000000 Ez 0.000000 0.000000 17.870665 Diagonal Born-Oppenheimer Correction ------------------------------------ HF-SCF 1-el contribution to DBOC is : 51.301335 cm-1 Correlated 1-el contribtion to DBOC is: -2.763641 cm-1 HF-SCF 2-el contribution to DBOC is : -107.444045 cm-1 Correlated 2-el contribtion to DBOC is: 10.310424 cm-1 There are 4 special pairs. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xcphf finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 897 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5302 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 847 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 3782 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 1288 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 7564 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 284 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2244 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 1) ABSPERT 1 1 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 1 1 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:42 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:42 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 1 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2649 0.8892 Integer: 0.9458 Total: 1.2107 1.8350 ************************ 2021-03-16 15:19:42 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 1 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.913020203595 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: -0.03765905 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.35315495 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.003 Iteration 1 CI energy: -0.02501306 Energy decrease: 0.01767456 ====================================================================== Norm of residual vector: 0.09390386 Convergence: 0.09168150 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: -0.02954366 Energy decrease: 0.00453060 ====================================================================== Norm of residual vector: 0.04782861 Convergence: 0.16028154 CPU time [min]: 0.007 Wall time [min]: 0.004 Iteration 3 CI energy: -0.03616328 Energy decrease: 0.00661962 ====================================================================== Norm of residual vector: 0.01599952 Convergence: 0.02716518 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: -0.03729775 Energy decrease: 0.00113447 ====================================================================== Norm of residual vector: 0.00533418 Convergence: 0.00588244 CPU time [min]: 0.009 Wall time [min]: 0.005 Iteration 5 CI energy: -0.03769374 Energy decrease: 0.00039598 ====================================================================== Norm of residual vector: 0.00091520 Convergence: 0.00143651 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: -0.03766664 Energy decrease: 0.00002710 ====================================================================== Norm of residual vector: 0.00024124 Convergence: 0.00060154 CPU time [min]: 0.011 Wall time [min]: 0.006 Iteration 7 CI energy: -0.03766194 Energy decrease: 0.00000470 ====================================================================== Norm of residual vector: 0.00006222 Convergence: 0.00019429 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: -0.03765989 Energy decrease: 0.00000205 ====================================================================== Norm of residual vector: 0.00001514 Convergence: 0.00002397 CPU time [min]: 0.013 Wall time [min]: 0.007 Iteration 9 CI energy: -0.03765912 Energy decrease: 0.00000076 ====================================================================== Norm of residual vector: 0.00000384 Convergence: 0.00001765 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: -0.03765906 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000092 Convergence: 0.00000122 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 11 CI energy: -0.03765906 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000020 Convergence: 0.00000031 CPU time [min]: 0.017 Wall time [min]: 0.008 Iteration 12 CI energy: -0.03765905 Energy decrease: 4.5438E-09 ====================================================================== Norm of residual vector: 0.00000004 Convergence: 0.00000007 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 13 CI energy: -0.03765905 Energy decrease: 1.0409E-09 ====================================================================== Norm of residual vector: 0.00000001 Convergence: 0.00000000 CPU time [min]: 0.019 Wall time [min]: 0.009 Iteration 14 CI energy: -0.03765905 Energy decrease: 3.1402E-11 ====================================================================== Norm of residual vector: 1.8850E-09 Convergence: 8.4309E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 15 CI energy: -0.03765905 Energy decrease: 7.6329E-11 ====================================================================== Norm of residual vector: 5.0480E-10 Convergence: 8.4009E-10 CPU time [min]: 0.021 Wall time [min]: 0.011 Iteration 16 CI energy: -0.03765905 Energy decrease: 2.4619E-11 ====================================================================== Norm of residual vector: 1.0454E-10 Convergence: 3.8610E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 17 CI energy: -0.03765905 Energy decrease: 2.6780E-12 ====================================================================== Norm of residual vector: 1.9639E-11 Convergence: 4.5214E-12 CPU time [min]: 0.023 Wall time [min]: 0.012 Iteration 18 CI energy: -0.03765905 Energy decrease: 3.7226E-13 ====================================================================== Norm of residual vector: 3.4952E-12 Convergence: 6.4285E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 19 CI energy: -0.03765905 Energy decrease: 1.3598E-13 ====================================================================== Norm of residual vector: 6.8825E-13 Convergence: 6.4285E-12 CPU time [min]: 0.025 Wall time [min]: 0.013 Iteration 20 CI energy: -0.03765905 Energy decrease: 2.5341E-14 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: -0.037659054323 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.11209984 CPU time [min]: 0.030 Wall time [min]: 0.015 Iteration 1 CI energy: -0.07531811 Energy decrease: 0.06797962 ====================================================================== Norm of residual vector: 0.03111311 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 2 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01009037 CPU time [min]: 0.033 Wall time [min]: 0.017 Iteration 3 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00463384 CPU time [min]: 0.035 Wall time [min]: 0.018 Iteration 4 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00120370 CPU time [min]: 0.037 Wall time [min]: 0.018 Iteration 5 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00028159 CPU time [min]: 0.038 Wall time [min]: 0.019 Iteration 6 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008651 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 7 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002613 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 8 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000459 CPU time [min]: 0.043 Wall time [min]: 0.022 Iteration 9 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000106 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 10 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000027 CPU time [min]: 0.047 Wall time [min]: 0.024 Iteration 11 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 0.049 Wall time [min]: 0.024 Iteration 12 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 13 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9754E-09 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 14 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.5129E-10 CPU time [min]: 0.054 Wall time [min]: 0.027 Iteration 15 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0976E-10 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 16 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.5121E-11 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 17 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.9273E-12 CPU time [min]: 0.059 Wall time [min]: 0.030 Iteration 18 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 9.3751E-13 CPU time [min]: 0.061 Wall time [min]: 0.030 Iteration 19 CI energy: -0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: -0.075318108646 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: 0.000000000000 ************************ 2021-03-16 15:19:45 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.49 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 2.751995755270202E-003 D(I,J) nirrep 4 oo -3.720351502332391E-002 vv -0.106757953808178 vo -0.198289537182811 Correlated perturbed 1-el contribution to DBOC -0.342251006014313 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 8.722435526173102E-003 cm**-1 current total DBOC 622.715304646372 cm**-1 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 1 4 list 413 121 11 11 2 2 4 list 413 36 6 6 3 3 4 list 413 36 6 6 4 4 4 list 413 4 2 2 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 1 4 list 410 297 27 11 2 2 4 list 410 102 17 6 3 3 4 list 410 102 17 6 4 4 4 list 410 18 9 2 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 1 4 list 416 748 11 68 2 2 4 list 416 288 6 48 3 3 4 list 416 288 6 48 4 4 4 list 416 64 2 32 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 1 4 list 418 729 27 27 2 2 4 list 418 289 17 17 3 3 4 list 418 289 17 17 4 4 4 list 418 81 9 9 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 1 4 list 425 729 27 27 2 2 4 list 425 289 17 17 3 3 4 list 425 289 17 17 4 4 4 list 425 81 9 9 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 1 4 list 430 1836 27 68 2 2 4 list 430 816 17 48 3 3 4 list 430 816 17 48 4 4 4 list 430 288 9 32 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 1 4 list 433 4624 68 68 2 2 4 list 433 2304 48 48 3 3 4 list 433 2304 48 48 4 4 4 list 433 1024 32 32 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 0.00001394774957 0.00004450534304 0.00001394774957 0.00029733153278 -0.00063981051634 0.00004450534304 -0.00063981051634 -0.10378097346826 0.00089162940931 0.00089162940934 oo -1.960275272162994E-002 oo 1.960275272162994E-002 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 16 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 1, perturbation 1) CCSD contribution to force constants -0.0091847181 0.0091847181 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3689907755 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z -0.0110667893 H #2 z 0.0110667893 F #1 0.0000000000 0.0000000000 -0.0110667893 H #2 0.0000000000 0.0000000000 0.0110667893 Evaluation of 2e integral derivatives required 0.10 seconds. contribution to Hessian -0.0110667893 0.0110667893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xvdint finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 897 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5302 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 847 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 3782 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 1288 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 7564 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 284 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2244 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 2) ABSPERT 1 2 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 2 1 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:45 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:45 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 1 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2649 0.8892 Integer: 0.9458 Total: 1.2107 1.8350 ************************ 2021-03-16 15:19:45 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 1 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: -0.913020203595 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: 0.03765905 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.35315495 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.003 Iteration 1 CI energy: 0.02501306 Energy decrease: 0.01767456 ====================================================================== Norm of residual vector: 0.09390386 Convergence: 0.09168150 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: 0.02954366 Energy decrease: 0.00453060 ====================================================================== Norm of residual vector: 0.04782861 Convergence: 0.16028154 CPU time [min]: 0.007 Wall time [min]: 0.004 Iteration 3 CI energy: 0.03616328 Energy decrease: 0.00661962 ====================================================================== Norm of residual vector: 0.01599952 Convergence: 0.02716518 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: 0.03729775 Energy decrease: 0.00113447 ====================================================================== Norm of residual vector: 0.00533418 Convergence: 0.00588244 CPU time [min]: 0.009 Wall time [min]: 0.005 Iteration 5 CI energy: 0.03769374 Energy decrease: 0.00039598 ====================================================================== Norm of residual vector: 0.00091520 Convergence: 0.00143651 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: 0.03766664 Energy decrease: 0.00002710 ====================================================================== Norm of residual vector: 0.00024124 Convergence: 0.00060154 CPU time [min]: 0.011 Wall time [min]: 0.006 Iteration 7 CI energy: 0.03766194 Energy decrease: 0.00000470 ====================================================================== Norm of residual vector: 0.00006222 Convergence: 0.00019429 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: 0.03765989 Energy decrease: 0.00000205 ====================================================================== Norm of residual vector: 0.00001514 Convergence: 0.00002397 CPU time [min]: 0.013 Wall time [min]: 0.007 Iteration 9 CI energy: 0.03765912 Energy decrease: 0.00000076 ====================================================================== Norm of residual vector: 0.00000384 Convergence: 0.00001765 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: 0.03765906 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000092 Convergence: 0.00000122 CPU time [min]: 0.015 Wall time [min]: 0.008 Iteration 11 CI energy: 0.03765906 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000020 Convergence: 0.00000031 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 12 CI energy: 0.03765905 Energy decrease: 4.5438E-09 ====================================================================== Norm of residual vector: 0.00000004 Convergence: 0.00000007 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 13 CI energy: 0.03765905 Energy decrease: 1.0409E-09 ====================================================================== Norm of residual vector: 0.00000001 Convergence: 0.00000000 CPU time [min]: 0.019 Wall time [min]: 0.009 Iteration 14 CI energy: 0.03765905 Energy decrease: 3.1402E-11 ====================================================================== Norm of residual vector: 1.8850E-09 Convergence: 8.4309E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 15 CI energy: 0.03765905 Energy decrease: 7.6329E-11 ====================================================================== Norm of residual vector: 5.0480E-10 Convergence: 8.4009E-10 CPU time [min]: 0.021 Wall time [min]: 0.010 Iteration 16 CI energy: 0.03765905 Energy decrease: 2.4619E-11 ====================================================================== Norm of residual vector: 1.0454E-10 Convergence: 3.8610E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 17 CI energy: 0.03765905 Energy decrease: 2.6780E-12 ====================================================================== Norm of residual vector: 1.9639E-11 Convergence: 4.5224E-12 CPU time [min]: 0.023 Wall time [min]: 0.012 Iteration 18 CI energy: 0.03765905 Energy decrease: 3.7229E-13 ====================================================================== Norm of residual vector: 3.4952E-12 Convergence: 6.4287E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 19 CI energy: 0.03765905 Energy decrease: 1.3602E-13 ====================================================================== Norm of residual vector: 6.8825E-13 Convergence: 6.4287E-12 CPU time [min]: 0.025 Wall time [min]: 0.013 Iteration 20 CI energy: 0.03765905 Energy decrease: 2.5369E-14 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: 0.037659054323 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.11209984 CPU time [min]: 0.030 Wall time [min]: 0.015 Iteration 1 CI energy: 0.07531811 Energy decrease: 0.06797962 ====================================================================== Norm of residual vector: 0.03111311 CPU time [min]: 0.031 Wall time [min]: 0.016 Iteration 2 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01009037 CPU time [min]: 0.033 Wall time [min]: 0.017 Iteration 3 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00463384 CPU time [min]: 0.035 Wall time [min]: 0.017 Iteration 4 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00120370 CPU time [min]: 0.036 Wall time [min]: 0.018 Iteration 5 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00028159 CPU time [min]: 0.038 Wall time [min]: 0.019 Iteration 6 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008651 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 7 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002613 CPU time [min]: 0.041 Wall time [min]: 0.021 Iteration 8 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000459 CPU time [min]: 0.043 Wall time [min]: 0.022 Iteration 9 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000106 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 10 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000027 CPU time [min]: 0.047 Wall time [min]: 0.023 Iteration 11 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000005 CPU time [min]: 0.048 Wall time [min]: 0.024 Iteration 12 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 13 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9754E-09 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 14 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.5129E-10 CPU time [min]: 0.053 Wall time [min]: 0.027 Iteration 15 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0976E-10 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 16 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.5121E-11 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 17 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.9273E-12 CPU time [min]: 0.059 Wall time [min]: 0.029 Iteration 18 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 9.3753E-13 CPU time [min]: 0.060 Wall time [min]: 0.030 Iteration 19 CI energy: 0.07531811 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: 0.075318108646 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: -0.000000000000 ************************ 2021-03-16 15:19:47 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.48 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0.125607367756461 D(I,J) nirrep 4 oo -6.299818602498133E-002 vv -1.52815497763639 vo 2.26959702561890 Correlated perturbed 1-el contribution to DBOC 0.678443861957525 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 7.50690059853661 cm**-1 current total DBOC 630.900649106866 cm**-1 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 1 4 list 413 121 11 11 2 2 4 list 413 36 6 6 3 3 4 list 413 36 6 6 4 4 4 list 413 4 2 2 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 1 4 list 410 297 27 11 2 2 4 list 410 102 17 6 3 3 4 list 410 102 17 6 4 4 4 list 410 18 9 2 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 1 4 list 416 748 11 68 2 2 4 list 416 288 6 48 3 3 4 list 416 288 6 48 4 4 4 list 416 64 2 32 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 1 4 list 418 729 27 27 2 2 4 list 418 289 17 17 3 3 4 list 418 289 17 17 4 4 4 list 418 81 9 9 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 1 4 list 425 729 27 27 2 2 4 list 425 289 17 17 3 3 4 list 425 289 17 17 4 4 4 list 425 81 9 9 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 1 4 list 430 1836 27 68 2 2 4 list 430 816 17 48 3 3 4 list 430 816 17 48 4 4 4 list 430 288 9 32 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 1 4 list 433 4624 68 68 2 2 4 list 433 2304 48 48 3 3 4 list 433 2304 48 48 4 4 4 list 433 1024 32 32 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 -0.00001394774957 -0.00004450534304 -0.00001394774957 -0.00029733153278 0.00063981051634 -0.00004450534304 0.00063981051634 0.10378097346826 -0.00089162940931 -0.00089162940934 oo 1.960275272162995E-002 oo -1.960275272162995E-002 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 16 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 1, perturbation 2) CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091847181 -0.0091847181 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.3689907755 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z 0.0110667893 H #2 z -0.0110667893 F #1 0.0000000000 0.0000000000 0.0110667893 H #2 0.0000000000 0.0000000000 -0.0110667893 Evaluation of 2e integral derivatives required 0.10 seconds. contribution to Hessian 0.0110667893 -0.0110667893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xvdint finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 1888 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 9703 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 442 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2530 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 724 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5060 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 1) ABSPERT 2 1 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 1 2 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:48 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:48 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 2 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 28 Number of 2 -fold excitations: 1052 Total number of configurations: 1080 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2497 0.8842 Integer: 0.9460 Total: 1.1958 1.8302 ************************ 2021-03-16 15:19:48 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 2 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Number of excitations for irrep 2: Number of 0-fold excitations: 0 Number of 1-fold excitations: 28 Number of 2-fold excitations: 1052 Total number of determinants: 1080 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.000000000000 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: 0.00000000 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.32385553 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.002 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03806872 Convergence: 0.08340201 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01323857 Convergence: 0.01018357 CPU time [min]: 0.007 Wall time [min]: 0.003 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00364417 Convergence: 0.02943698 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00231171 Convergence: 0.01268859 CPU time [min]: 0.009 Wall time [min]: 0.004 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00163972 Convergence: 0.00847439 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00057757 Convergence: 0.00107646 CPU time [min]: 0.011 Wall time [min]: 0.005 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00015563 Convergence: 0.00076824 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003824 Convergence: 0.00010757 CPU time [min]: 0.013 Wall time [min]: 0.006 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000678 Convergence: 0.00000534 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000161 Convergence: 0.00000675 CPU time [min]: 0.015 Wall time [min]: 0.008 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000038 Convergence: 0.00000115 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 Convergence: 0.00000050 CPU time [min]: 0.017 Wall time [min]: 0.009 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 Convergence: 0.00000001 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0454E-09 Convergence: 1.7944E-08 CPU time [min]: 0.019 Wall time [min]: 0.010 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.1653E-10 Convergence: 3.6750E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2522E-10 Convergence: 1.4989E-10 CPU time [min]: 0.021 Wall time [min]: 0.011 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9716E-11 Convergence: 1.1428E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.2007E-12 Convergence: 1.8773E-12 CPU time [min]: 0.023 Wall time [min]: 0.012 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 6.1247E-13 Convergence: 1.8773E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 20 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.02350883 CPU time [min]: 0.029 Wall time [min]: 0.015 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00334440 CPU time [min]: 0.031 Wall time [min]: 0.015 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00084785 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00019156 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008041 CPU time [min]: 0.035 Wall time [min]: 0.018 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00005846 CPU time [min]: 0.037 Wall time [min]: 0.019 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003265 CPU time [min]: 0.039 Wall time [min]: 0.019 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000952 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000267 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000051 CPU time [min]: 0.044 Wall time [min]: 0.022 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 0.047 Wall time [min]: 0.024 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.049 Wall time [min]: 0.024 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2915E-09 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.1536E-10 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0242E-11 CPU time [min]: 0.054 Wall time [min]: 0.027 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.0624E-12 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.4449E-12 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.2763E-13 CPU time [min]: 0.059 Wall time [min]: 0.029 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: 0.000000000000 ************************ 2021-03-16 15:19:50 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.41 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 4.754092110981959E-003 D(I,J) nirrep 4 oo -1.989197299368666E-002 vv 1.173944479575148E-002 vo 1.498574850752343E-002 Correlated perturbed 1-el contribution to DBOC 6.833220309588252E-003 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 1.506806899833204E-002 cm**-1 current total DBOC 630.922550396175 cm**-1 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 2 4 list 413 66 11 6 2 1 4 list 413 66 6 11 3 4 4 list 413 12 6 2 4 3 4 list 413 12 2 6 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 2 4 list 410 162 27 6 2 1 4 list 410 187 17 11 3 4 4 list 410 34 17 2 4 3 4 list 410 54 9 6 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 2 4 list 416 528 11 48 2 1 4 list 416 408 6 68 3 4 4 list 416 192 6 32 4 3 4 list 416 96 2 48 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 2 4 list 418 459 27 17 2 1 4 list 418 459 17 27 3 4 4 list 418 153 17 9 4 3 4 list 418 153 9 17 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 2 4 list 425 459 27 17 2 1 4 list 425 459 17 27 3 4 4 list 425 153 17 9 4 3 4 list 425 153 9 17 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 2 4 list 430 1296 27 48 2 1 4 list 430 1156 17 68 3 4 4 list 430 544 17 32 4 3 4 list 430 432 9 48 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 2 4 list 433 3264 68 48 2 1 4 list 433 3264 48 68 3 4 4 list 433 1536 48 32 4 3 4 list 433 1536 32 48 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000001 0.00000000000372 0.00000000004652 0.00000000000001 0.00000000000372 0.00000000004652 oo -1.006679749583473E-011 oo 1.006679749583473E-011 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 15 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 2, perturbation 1) CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0174764937 0.0174764937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 -0.0067556878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xsdcc finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z 0.0000000000 H #2 z 0.0000000000 F #1 -0.0003690904 0.0000000000 0.0000000000 H #2 0.0003690904 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.10 seconds. contribution to Hessian 0.0000000000 0.0000000000 -0.0003690904 0.0003690904 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xvdint finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 1888 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 9703 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 442 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2530 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 724 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5060 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 2) ABSPERT 2 2 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 2 2 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:50 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:50 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 2 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 28 Number of 2 -fold excitations: 1052 Total number of configurations: 1080 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2497 0.8842 Integer: 0.9460 Total: 1.1958 1.8302 ************************ 2021-03-16 15:19:51 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 2 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Number of excitations for irrep 2: Number of 0-fold excitations: 0 Number of 1-fold excitations: 28 Number of 2-fold excitations: 1052 Total number of determinants: 1080 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.000000000000 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: 0.00000000 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.32385553 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.002 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03806872 Convergence: 0.08340201 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01323857 Convergence: 0.01018357 CPU time [min]: 0.007 Wall time [min]: 0.003 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00364417 Convergence: 0.02943698 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00231171 Convergence: 0.01268859 CPU time [min]: 0.009 Wall time [min]: 0.004 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00163972 Convergence: 0.00847439 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00057757 Convergence: 0.00107646 CPU time [min]: 0.011 Wall time [min]: 0.005 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00015563 Convergence: 0.00076824 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003824 Convergence: 0.00010757 CPU time [min]: 0.013 Wall time [min]: 0.006 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000678 Convergence: 0.00000534 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000161 Convergence: 0.00000675 CPU time [min]: 0.015 Wall time [min]: 0.008 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000038 Convergence: 0.00000115 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 Convergence: 0.00000050 CPU time [min]: 0.017 Wall time [min]: 0.009 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 Convergence: 0.00000001 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0454E-09 Convergence: 1.7944E-08 CPU time [min]: 0.019 Wall time [min]: 0.010 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.1653E-10 Convergence: 3.6750E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2522E-10 Convergence: 1.4989E-10 CPU time [min]: 0.021 Wall time [min]: 0.011 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9716E-11 Convergence: 1.1428E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.2006E-12 Convergence: 1.8774E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 6.1246E-13 Convergence: 1.8774E-12 CPU time [min]: 0.025 Wall time [min]: 0.012 Iteration 20 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.02350883 CPU time [min]: 0.029 Wall time [min]: 0.015 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00334440 CPU time [min]: 0.031 Wall time [min]: 0.015 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00084785 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00019156 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008041 CPU time [min]: 0.035 Wall time [min]: 0.018 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00005846 CPU time [min]: 0.037 Wall time [min]: 0.019 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003265 CPU time [min]: 0.039 Wall time [min]: 0.019 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000952 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000267 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000051 CPU time [min]: 0.044 Wall time [min]: 0.022 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 0.047 Wall time [min]: 0.024 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.049 Wall time [min]: 0.024 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2915E-09 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.1536E-10 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0242E-11 CPU time [min]: 0.054 Wall time [min]: 0.027 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.0624E-12 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.4449E-12 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.2764E-13 CPU time [min]: 0.059 Wall time [min]: 0.029 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: 0.000000000000 ************************ 2021-03-16 15:19:53 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.41 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 4.754092110981970E-003 D(I,J) nirrep 4 oo -0.383475574101311 vv 0.130586077329197 vo 0.220649518386209 Correlated perturbed 1-el contribution to DBOC -3.223997838590473E-002 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 0.284127416654609 cm**-1 current total DBOC 631.174437834443 cm**-1 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 2 4 list 413 66 11 6 2 1 4 list 413 66 6 11 3 4 4 list 413 12 6 2 4 3 4 list 413 12 2 6 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 2 4 list 410 162 27 6 2 1 4 list 410 187 17 11 3 4 4 list 410 34 17 2 4 3 4 list 410 54 9 6 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 2 4 list 416 528 11 48 2 1 4 list 416 408 6 68 3 4 4 list 416 192 6 32 4 3 4 list 416 96 2 48 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 2 4 list 418 459 27 17 2 1 4 list 418 459 17 27 3 4 4 list 418 153 17 9 4 3 4 list 418 153 9 17 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 2 4 list 425 459 27 17 2 1 4 list 425 459 17 27 3 4 4 list 425 153 17 9 4 3 4 list 425 153 9 17 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 2 4 list 430 1296 27 48 2 1 4 list 430 1156 17 68 3 4 4 list 430 544 17 32 4 3 4 list 430 432 9 48 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 2 4 list 433 3264 68 48 2 1 4 list 433 3264 48 68 3 4 4 list 433 1536 48 32 4 3 4 list 433 1536 32 48 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij -0.00000000000001 -0.00000000000372 -0.00000000004652 -0.00000000000001 -0.00000000000372 -0.00000000004652 oo 1.006680718872888E-011 oo -1.006680718872888E-011 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 15 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 2, perturbation 2) CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0174764937 -0.0174764937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0067556878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xsdcc finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z 0.0000000000 H #2 z 0.0000000000 F #1 0.0003690904 0.0000000000 0.0000000000 H #2 -0.0003690904 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.10 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0003690904 -0.0003690904 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xvdint finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 1888 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 9703 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 442 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2530 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 724 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5060 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 1) ABSPERT 3 1 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 1 3 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:53 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:53 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 3 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 28 Number of 2 -fold excitations: 1052 Total number of configurations: 1080 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2497 0.8842 Integer: 0.9460 Total: 1.1958 1.8302 ************************ 2021-03-16 15:19:53 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 3 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Number of excitations for irrep 3: Number of 0-fold excitations: 0 Number of 1-fold excitations: 28 Number of 2-fold excitations: 1052 Total number of determinants: 1080 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.000000000000 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: 0.00000000 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.32385553 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.002 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03806872 Convergence: 0.08340201 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01323857 Convergence: 0.01018357 CPU time [min]: 0.007 Wall time [min]: 0.003 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00364417 Convergence: 0.02943698 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00231171 Convergence: 0.01268859 CPU time [min]: 0.009 Wall time [min]: 0.004 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00163972 Convergence: 0.00847439 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00057757 Convergence: 0.00107646 CPU time [min]: 0.011 Wall time [min]: 0.005 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00015563 Convergence: 0.00076824 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003824 Convergence: 0.00010757 CPU time [min]: 0.013 Wall time [min]: 0.006 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000678 Convergence: 0.00000534 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000161 Convergence: 0.00000675 CPU time [min]: 0.015 Wall time [min]: 0.007 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000038 Convergence: 0.00000115 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 Convergence: 0.00000050 CPU time [min]: 0.017 Wall time [min]: 0.009 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 Convergence: 0.00000001 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0454E-09 Convergence: 1.7944E-08 CPU time [min]: 0.019 Wall time [min]: 0.010 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.1653E-10 Convergence: 3.6750E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2522E-10 Convergence: 1.4989E-10 CPU time [min]: 0.021 Wall time [min]: 0.011 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9716E-11 Convergence: 1.1428E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.2007E-12 Convergence: 1.8775E-12 CPU time [min]: 0.023 Wall time [min]: 0.012 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 6.1247E-13 Convergence: 1.8775E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 20 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.02350883 CPU time [min]: 0.029 Wall time [min]: 0.015 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00334440 CPU time [min]: 0.030 Wall time [min]: 0.015 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00084785 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00019156 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008041 CPU time [min]: 0.035 Wall time [min]: 0.018 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00005846 CPU time [min]: 0.037 Wall time [min]: 0.019 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003265 CPU time [min]: 0.039 Wall time [min]: 0.019 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000952 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000267 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000051 CPU time [min]: 0.043 Wall time [min]: 0.022 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 0.047 Wall time [min]: 0.023 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.048 Wall time [min]: 0.024 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2915E-09 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.1536E-10 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0242E-11 CPU time [min]: 0.053 Wall time [min]: 0.027 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.0624E-12 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.4449E-12 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.2763E-13 CPU time [min]: 0.058 Wall time [min]: 0.029 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: 0.000000000000 ************************ 2021-03-16 15:19:55 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.40 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 4.754092101558209E-003 D(I,J) nirrep 4 oo -1.989197286464719E-002 vv 1.173944479164934E-002 vo 1.498574853842467E-002 Correlated perturbed 1-el contribution to DBOC 6.833220465426825E-003 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 1.506806896846352E-002 cm**-1 current total DBOC 631.196339123877 cm**-1 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 3 4 list 413 66 11 6 2 4 4 list 413 12 6 2 3 1 4 list 413 66 6 11 4 2 4 list 413 12 2 6 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 3 4 list 410 162 27 6 2 4 4 list 410 34 17 2 3 1 4 list 410 187 17 11 4 2 4 list 410 54 9 6 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 3 4 list 416 528 11 48 2 4 4 list 416 192 6 32 3 1 4 list 416 408 6 68 4 2 4 list 416 96 2 48 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 3 4 list 418 459 27 17 2 4 4 list 418 153 17 9 3 1 4 list 418 459 17 27 4 2 4 list 418 153 9 17 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 3 4 list 425 459 27 17 2 4 4 list 425 153 17 9 3 1 4 list 425 459 17 27 4 2 4 list 425 153 9 17 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 3 4 list 430 1296 27 48 2 4 4 list 430 544 17 32 3 1 4 list 430 1156 17 68 4 2 4 list 430 432 9 48 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 3 4 list 433 3264 68 48 2 4 4 list 433 1536 48 32 3 1 4 list 433 3264 48 68 4 2 4 list 433 1536 32 48 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 0.00000000000198 0.00000000002426 0.00000000000000 0.00000000000198 0.00000000002426 oo -5.251875188624747E-012 oo 5.251875188624746E-012 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 15 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 3, perturbation 1) CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0174764937 0.0174764937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0067556878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xsdcc finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z 0.0000000000 H #2 z 0.0000000000 F #1 0.0000000000 -0.0003690904 0.0000000000 H #2 0.0000000000 0.0003690904 0.0000000000 Evaluation of 2e integral derivatives required 0.10 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003690904 0.0003690904 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xvdint finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 1 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 1888 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 9703 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 442 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 2530 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 724 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 5060 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 2) ABSPERT 3 2 1 0 XW Perturbed integrals stored on unit 55 for use within external CC programs. Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 0 0 F 2 3 @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xsdcc finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/lorenzo/mrcc/dmrcc ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 22, 2020 ************************ 2021-03-16 15:19:56 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Optimizing perturbed lambda equations... Optimizing perturbed density calculation... Number of floating-point operations per iteration step: 1.2173E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 5.5 Number of intermediates: 289 Number of intermediates to be stored: 92 Length of intermediate file (Mbytes): 1.3 ************************ 2021-03-16 15:19:56 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation: 3 Construction of occupation graphs... Number of perturbed amplitudes: Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 28 Number of 2 -fold excitations: 1052 Total number of configurations: 1080 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 40 Number of 2 -fold excitations: 1134 Total number of configurations: 1175 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.1 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... ====================================================================== Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.2497 0.8842 Integer: 0.9460 Total: 1.1958 1.8302 ************************ 2021-03-16 15:19:56 ************************* Executing mrcc... ********************************************************************** CCSD analytic second derivative calculation OpenMP parallel version is running. Number of CPU cores: 2 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 36 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-12 Symmetry of perturbation 1: 3 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 40 Number of 2-fold excitations: 1134 Total number of determinants: 1175 Number of excitations for irrep 3: Number of 0-fold excitations: 0 Number of 1-fold excitations: 28 Number of 2-fold excitations: 1052 Total number of determinants: 1080 Calculation of coupling coefficients... Initial perturbed amplitudes are generated. Length of intermediate file (Mbytes): 2.1 Reading integral list from unit 55... Sorting integrals... Derivative of reference energy [au]: 0.000000000000 Calculation of MP denominators... Correlation energy [au]: -0.24109176 Derivative of correlation energy [au]: 0.00000000 Calculation of the term... Calculation of the <0|(1+L) exp(-T) dH/dx exp(T)|K> term... Starting right-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.32385553 Convergence: 1.00000000 CPU time [min]: 0.005 Wall time [min]: 0.002 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.03806872 Convergence: 0.08340201 CPU time [min]: 0.006 Wall time [min]: 0.003 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01323857 Convergence: 0.01018357 CPU time [min]: 0.007 Wall time [min]: 0.003 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00364417 Convergence: 0.02943698 CPU time [min]: 0.008 Wall time [min]: 0.004 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00231171 Convergence: 0.01268859 CPU time [min]: 0.009 Wall time [min]: 0.004 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00163972 Convergence: 0.00847439 CPU time [min]: 0.010 Wall time [min]: 0.005 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00057757 Convergence: 0.00107646 CPU time [min]: 0.011 Wall time [min]: 0.005 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00015563 Convergence: 0.00076824 CPU time [min]: 0.012 Wall time [min]: 0.006 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003824 Convergence: 0.00010757 CPU time [min]: 0.013 Wall time [min]: 0.006 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000678 Convergence: 0.00000534 CPU time [min]: 0.014 Wall time [min]: 0.007 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000161 Convergence: 0.00000675 CPU time [min]: 0.015 Wall time [min]: 0.008 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000038 Convergence: 0.00000115 CPU time [min]: 0.016 Wall time [min]: 0.008 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000010 Convergence: 0.00000050 CPU time [min]: 0.017 Wall time [min]: 0.009 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 Convergence: 0.00000001 CPU time [min]: 0.018 Wall time [min]: 0.009 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0454E-09 Convergence: 1.7944E-08 CPU time [min]: 0.019 Wall time [min]: 0.010 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.1653E-10 Convergence: 3.6750E-09 CPU time [min]: 0.020 Wall time [min]: 0.010 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2522E-10 Convergence: 1.4989E-10 CPU time [min]: 0.021 Wall time [min]: 0.011 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.9716E-11 Convergence: 1.1428E-10 CPU time [min]: 0.022 Wall time [min]: 0.011 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.2007E-12 Convergence: 1.8775E-12 CPU time [min]: 0.023 Wall time [min]: 0.012 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 6.1246E-13 Convergence: 1.8775E-12 CPU time [min]: 0.024 Wall time [min]: 0.012 Iteration 20 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 20 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculation of the <0|(1+L)[exp(-T) H exp(T), dT/dx]|K> term... Calculation of the <0|(1+L)[exp(-T){p+q-}exp(T), dT/dx]|0> term... Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 0.02350883 CPU time [min]: 0.029 Wall time [min]: 0.015 Iteration 1 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00334440 CPU time [min]: 0.031 Wall time [min]: 0.015 Iteration 2 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00084785 CPU time [min]: 0.032 Wall time [min]: 0.016 Iteration 3 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00019156 CPU time [min]: 0.034 Wall time [min]: 0.017 Iteration 4 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00008041 CPU time [min]: 0.035 Wall time [min]: 0.018 Iteration 5 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00005846 CPU time [min]: 0.037 Wall time [min]: 0.019 Iteration 6 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00003265 CPU time [min]: 0.039 Wall time [min]: 0.019 Iteration 7 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000952 CPU time [min]: 0.040 Wall time [min]: 0.020 Iteration 8 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000267 CPU time [min]: 0.042 Wall time [min]: 0.021 Iteration 9 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000051 CPU time [min]: 0.044 Wall time [min]: 0.022 Iteration 10 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 0.045 Wall time [min]: 0.023 Iteration 11 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 0.047 Wall time [min]: 0.024 Iteration 12 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 0.048 Wall time [min]: 0.024 Iteration 13 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.2915E-09 CPU time [min]: 0.050 Wall time [min]: 0.025 Iteration 14 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.1536E-10 CPU time [min]: 0.052 Wall time [min]: 0.026 Iteration 15 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.0242E-11 CPU time [min]: 0.053 Wall time [min]: 0.027 Iteration 16 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.0624E-12 CPU time [min]: 0.055 Wall time [min]: 0.028 Iteration 17 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.4449E-12 CPU time [min]: 0.057 Wall time [min]: 0.029 Iteration 18 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.2763E-13 CPU time [min]: 0.058 Wall time [min]: 0.029 Iteration 19 CI energy: 0.00000000 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: 0.000000000000 Calculating reduced density-matrix for root 1... Total energy from RDM [au]: 0.000000000000 ************************ 2021-03-16 15:19:58 ************************* Normal termination of mrcc. ********************************************************************** --executable dmrcc finished with status 0 in 2.41 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xsdcc @GETMEM-I, Allocated 3814 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the CCSD level within the harmonic approximation. Perturbed canonical orbitals are used. External CC code used, step: 2 CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) enter routine DINTERF2 to read perturbed DBOC densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 4.754092101558235E-003 D(I,J) nirrep 4 oo -0.383475571600719 vv 0.130586077082876 vo 0.220649518886105 Correlated perturbed 1-el contribution to DBOC -3.223997563173822E-002 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 0.284127416091401 cm**-1 The total diagonal Born-Oppenheimer correction (DBOC) is: 0.0028770898 a.u. The total diagonal Born-Oppenheimer correction (DBOC) is: 631.448227 cm-1 Total CC energy including DBOC -100.088008964510 enter routine DINTERF to read perturbed densities generated from external sources Frozen core orbitals in analytic derivative calculation dropped orbitals 1 0 0 0 0 0 0 0 iuhf 0 enetr inidgam1 exut inidgam1 perturbed two-particle density matrices G(Ij,Kl) G(Ij,Kl) i,j,k,l 1 3 4 list 413 66 11 6 2 4 4 list 413 12 6 2 3 1 4 list 413 66 6 11 4 2 4 list 413 12 2 6 G(Ij,Ka) G(Ij,Ka) i,j,k,a 1 3 4 list 410 162 27 6 2 4 4 list 410 34 17 2 3 1 4 list 410 187 17 11 4 2 4 list 410 54 9 6 G(Ab,Ij) G(Ab,Ij) a,b,i,j 1 3 4 list 416 528 11 48 2 4 4 list 416 192 6 32 3 1 4 list 416 408 6 68 4 2 4 list 416 96 2 48 G(Aj,Ib) G(Aj,Ib) a,j,i,b 1 3 4 list 418 459 27 17 2 4 4 list 418 153 17 9 3 1 4 list 418 459 17 27 4 2 4 list 418 153 9 17 G(Ai,Bj) G(Ai,Bj) a,i,b,j 1 3 4 list 425 459 27 17 2 4 4 list 425 153 17 9 3 1 4 list 425 459 17 27 4 2 4 list 425 153 9 17 G(Ab,Ci) G(Ab,Ci) a,b,c,i 1 3 4 list 430 1296 27 48 2 4 4 list 430 544 17 32 3 1 4 list 430 1156 17 68 4 2 4 list 430 432 9 48 G(Ab,Cd) G(Ab,Cd) a,b,c,d 1 3 4 list 433 3264 68 48 2 4 4 list 433 1536 48 32 3 1 4 list 433 3264 48 68 4 2 4 list 433 1536 32 48 D(I,J) There are 4 special pairs. PITERM.tmp does not exsit! skip reading Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(a,b)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij -0.00000000000000 -0.00000000000198 -0.00000000002426 -0.00000000000000 -0.00000000000198 -0.00000000002426 oo 5.251893353151884E-012 oo -5.251893353151883E-012 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 15 iterations. U*G(pq,rs) contribution is being calculated (Symmetry block 3, perturbation 2) CCSD contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0174764937 -0.0174764937 CCSD contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0067556878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xsdcc finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z 0.0000000000 H #2 z 0.0000000000 F #1 0.0000000000 0.0003690904 0.0000000000 H #2 0.0000000000 -0.0003690904 0.0000000000 Evaluation of 2e integral derivatives required 0.09 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003690904 -0.0003690904 @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.08 seconds. --executable xvdint finished with status 0 in 0.10 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xanti @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xanti finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xbcktrn @GETMEM-I, Allocated 3814 MB of main memory. CCSD MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xbcktrn finished with status 0 in 0.03 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xvdint @GETMEM-I, Allocated 3814 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. magnet F F Kinetic energy integral gradient -------------------------------- F #1 z -0.1324475791 H #2 z 0.1324475791 F #1 0.0000000000 0.0000000000 -0.1324475791 H #2 0.0000000000 0.0000000000 0.1324475791 Nuclear attraction integral gradient ------------------------------------ F #1 z 2.8676155657 H #2 z -2.8676155657 F #1 0.0000000000 0.0000000000 2.8676155657 H #2 0.0000000000 0.0000000000 -2.8676155657 Reorthonormalization gradient ----------------------------- F #1 z 0.0000000000 H #2 z 0.0000000000 F #1 0.0000000000 0.0000000000 0.0000000000 H #2 0.0000000000 0.0000000000 0.0000000000 Kinetic energy integral Hessian ------------------------------- Symmetry 1 F #1 z H #2 z F #1 z 0.187408 H #2 z -0.187408 0.187408 Symmetry 2 F #1 x H #2 x F #1 x -0.052490 H #2 x 0.052490 -0.052490 Symmetry 3 F #1 y H #2 y F #1 y -0.052490 H #2 y 0.052490 -0.052490 F #1 x F #1 y F #1 z H #2 x H #2 y H #2 z F #1 x -0.052490 F #1 y 0.000000 -0.052490 F #1 z 0.000000 0.000000 0.187408 H #2 x 0.052490 0.000000 0.000000 -0.052490 H #2 y 0.000000 0.052490 0.000000 0.000000 -0.052490 H #2 z 0.000000 0.000000 -0.187408 0.000000 0.000000 0.187408 Nuclear attraction integral Hessian ----------------------------------- Symmetry 1 F #1 z H #2 z F #1 z -1.944033 H #2 z 1.944033 -1.944033 Symmetry 2 F #1 x H #2 x F #1 x 1.161676 H #2 x -1.161676 1.161676 Symmetry 3 F #1 y H #2 y F #1 y 1.161676 H #2 y -1.161676 1.161676 F #1 x F #1 y F #1 z H #2 x H #2 y H #2 z F #1 x 1.161676 F #1 y 0.000000 1.161676 F #1 z 0.000000 0.000000 -1.944033 H #2 x -1.161676 0.000000 0.000000 1.161676 H #2 y 0.000000 -1.161676 0.000000 0.000000 1.161676 H #2 z 0.000000 0.000000 1.944033 0.000000 0.000000 -1.944033 Highest order reorthonormalization Hessian ------------------------------------------ Symmetry 1 F #1 z H #2 z F #1 z 0.000000 H #2 z 0.000000 0.000000 Symmetry 2 F #1 x H #2 x F #1 x 0.000000 H #2 x 0.000000 0.000000 Symmetry 3 F #1 y H #2 y F #1 y 0.000000 H #2 y 0.000000 0.000000 F #1 x F #1 y F #1 z H #2 x H #2 y H #2 z Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.71610367 1.82015429 Conversion factor used: 1 a.u. = 2.54174691 Debye Electronic contributions to static part of dipole moment derivatives -------------------------------------------------------------------- Total dipole moment derivatives ------------------------------- Symmetry 1 Ez F #1 z -9.66064043 H #2 z -0.33935957 Symmetry 2 Ex F #1 x -9.26342043 H #2 x -0.73657957 Symmetry 3 Ey F #1 y -9.26342043 H #2 y -0.73657957 Ex Ey Ez F #1 x -9.263420 0.000000 0.000000 F #1 y 0.000000 -9.263420 0.000000 F #1 z 0.000000 0.000000 -9.660640 H #2 x -0.736580 0.000000 0.000000 H #2 y 0.000000 -0.736580 0.000000 H #2 z 0.000000 0.000000 -0.339360 Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ F #1 z -1.5098942560 H #2 z 1.5098942560 F #1 0.0000000000 0.0000000000 -1.5098942560 H #2 0.0000000000 0.0000000000 1.5098942560 Evaluation of 2e integral derivatives required 0.03 seconds. Molecular gradient ------------------ F #1 z 0.2252737305 H #2 z -0.2252737305 F #1 0.0000000000 0.0000000000 0.2252737305 H #2 0.0000000000 0.0000000000 -0.2252737305 Molecular gradient norm 0.319E+00 Molecular hessian ----------------- Symmetry 1 F #1 z H #2 z F #1 z -0.119656 H #2 z 0.119656 -0.119656 Symmetry 2 F #1 x H #2 x F #1 x 0.074399 H #2 x -0.074399 0.074399 Symmetry 3 F #1 y H #2 y F #1 y 0.074399 H #2 y -0.074399 0.074399 F #1 x F #1 y F #1 z H #2 x H #2 y H #2 z F #1 x 0.074399 F #1 y 0.000000 0.074399 F #1 z 0.000000 0.000000 -0.119656 H #2 x -0.074399 0.000000 0.000000 0.074399 H #2 y 0.000000 -0.074399 0.000000 0.000000 0.074399 H #2 z 0.000000 0.000000 0.119656 0.000000 0.000000 -0.119656 Total dipole moment ------------------- au Debye z -0.77262941 -1.96382841 Conversion factor used: 1 a.u. = 2.54174691 Debye Total dipole moment derivatives ------------------------------- Symmetry 1 Ez F #1 z 0.31499558 H #2 z -0.31499558 Symmetry 2 Ex F #1 x -0.25737870 H #2 x 0.25737870 Symmetry 3 Ey F #1 y -0.25737870 H #2 y 0.25737870 Ex Ey Ez F #1 x -0.257379 0.000000 0.000000 F #1 y 0.000000 -0.257379 0.000000 F #1 z 0.000000 0.000000 0.314996 H #2 x 0.257379 0.000000 0.000000 H #2 y 0.000000 0.257379 0.000000 H #2 z 0.000000 0.000000 -0.314996 @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.11 seconds. --executable xvdint finished with status 0 in 0.13 seconds (walltime). --invoking executable-- /home/lorenzo/cfour-2.1/bin/xjoda @GTFLGS-I, Hessian will be transformed to curvilinear coordinates. @GTFLGS-I, Hessian will be transformed to curvilinear coordinates. igrd and ihes are 0 1 gradient from JOBARC 0.000000000000000 0.000000000000000 0.225273730529784 0.000000000000000 0.000000000000000 -0.225273730529784 @PROJFCM-I, Projecting force constant matrix onto totally symmetric subspace. Largest difference between matrix elements of symmetrized and unsymmetrized FCM : 0.1332822741E-12. Summary of diagonal Born-Oppenheimer correction at the correlated level The total diagonal Born-Oppenheimer correction (DBOC) is: 0.0028770898 a.u. The total diagonal Born-Oppenheimer correction (DBOC) is: 631.448227 cm-1 The total diagonal Born-Oppenheimer correction (DBOC) is: 7.554 kJ/mole hellooooooo readis is F @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xjoda finished with status 0 in 0.03 seconds (walltime). The final electronic energy is -100.088008964509910 a.u. This computation required 19.44 seconds (walltime).