----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Saturday, 18 January 2020 01:46PM Process ID: 750568 Host: da3m0n PSIDATADIR: /root/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 2 gb molecule co2 { C O 1 1.163 O 1 1.163 2 180 } set basis aug-cc-pvdz set CFOUR_ABCDTYPE AOBASIS set CFOUR_CC_PROGRAM ecc set cfour_anharmonic VIBROT set cfour_vibration findif optimize('c4-ccsd(t)') -------------------------------------------------------------------------- Memory set to 1.863 GiB by Python driver. gradient() will perform analytic gradient computation. GENBAS loaded from /root/psi4conda/share/psi4/basis/GENBAS CFOUR to be run from /root/Documents/Scratch//psi.750568.co2.cfour.b9ca737f => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry C line 178 file /root/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 2-3 entry O line 250 file /root/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs GENBAS loaded from Psi4 LibMints for basis AUG-CC-PVDZ --invoking executable 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 Texas at Austin Universitaet Mainz Austin, TX 78712, USA D-55099 Mainz, Germany Version 1.0 da3m0n Sat Jan 18 13:46:30 IST 2020 integer*8 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- auto-generated by qcdb from molecule co2 C 0.000000000000 0.000000000000 0.000000000000 O 0.000000000000 0.000000000000 1.163000000000 O 0.000000000000 0.000000000000 -1.163000000000 *CFOUR(ABCDTYPE=AOBASIS ANHARMONIC=VIBROT BASIS=SPECIAL CALC_LEVEL=CCSD[T] CC_PROGRAM=ECC CHARGE=0 COORDINATES=CARTESIAN DERIV_LEVEL=FIRST MEMORY_SIZE=2000 MEM_UNIT=MB MULTIPLICITY=1 SCF_CONV=10 SPHERICAL=1 UNITS=ANGSTROM VIBRATION=FINDIF) C:P4_1 O:P4_2 O:P4_3 ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD(T) [ 22] *** DERIV_LEV IDRLVL FIRST [ 1] *** CC_CONV ICCCNV 10D- 7 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM ON [ 1] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS ON [ 1] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 250000000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB FINDIF [ 3] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 5 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS SPECIAL [ 0] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB CANONICAL [ 1] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD CARTESIAN [ 1] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN PARTIAL [ 2] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 7 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT AOBASIS [ 2] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD DIRECT [ 1] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** TRANGRAD IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR VIBROT [ 3] *** CC_PROGRAM ICCPRO ECC [ 1] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM ABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** INPUT_MRCC IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** DIAG_MRCC IEOMST 10D- 0 *** NEWNORM INEWNO OFF [ 0] *** TESTSUITE ITESTS OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** SPINORBIT ISOCAL OFF [ 0] *** DCT IDCT OFF [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_PRINT IPPRIN 0 *** COMM_SIZE IPSIZE *** *** PARA_INT IPINTS ON [ 1] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** BREIT IBREIT OFF [ 0] *** MEM_UNIT IMEMU MB [ 2] *** SPIN_ORBIT ISPORB OFF [ 0] *** GENBAS_4 IGNBS4 0 *** SPIN_SCAL ISCSMP OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** VIBPHASE ISETPH STANDARD [ 0] *** SEQUENCE ISEQUE OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** CONTINUUM ICONTU NONE [ 0] *** SCF_NOSTOP ISCFST OFF [ 0] *** CONSTANT ICONST OLD [ 1] *** EOM_MRCC IMRCCE OLD [ 0] *** EOM_ORDER IEXORD ENERGY [ 0] *** GIMIC IGIMIC OFF [ 0] *** ------------------------------------------------------------------- @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3896056117 0.3896056117 Rotational constants (in MHz): 11680.0840333801 11680.0840333801 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 0.00000000 O 8 0.00000000 0.00000000 -2.19775194 O 8 0.00000000 0.00000000 2.19775194 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C O O [ 1] [ 2] [ 3] C [ 1] 0.00000 O [ 2] 1.16300 0.00000 O [ 3] 1.16300 2.32600 0.00000 Rotational constants (in cm-1): 0.3896056117 0.0000000000 Rotational constants (in MHz): 11680.0840333801 0.0000000000 There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. at this point 0 0 0.75 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. @CHRTABLE-I, There are 14 unique irreducible representations. @CHRTABLE-I, There are 8 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1g 1.00 1.00 0.00 0.00 2 A1u 0.00 0.00 0.00 0.00 3 A2g 0.00 0.00 0.00 0.00 4 E1g 1.00 0.00 0.00 1.00 5 E1u 2.00 1.00 1.00 0.00 6 E2u 0.00 0.00 0.00 0.00 7 E2g 0.00 0.00 0.00 0.00 8 E3g 0.00 0.00 0.00 0.00 9 E3u 0.00 0.00 0.00 0.00 10 B1u 0.00 0.00 0.00 0.00 11 B2g 0.00 0.00 0.00 0.00 12 B2u 0.00 0.00 0.00 0.00 13 B1g 0.00 0.00 0.00 0.00 14 A2u 2.00 1.00 1.00 0.00 Total number of calculations required : 4 Number of single-point energy calculations : 0 Number of energy gradient calculations : 4 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3896369566 0.3896369566 Rotational constants (in MHz): 11681.0237297253 11681.0237297253 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 2.197663541139003 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.2436745225 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 16092 integrals of symmetry type I I I I @TWOEL-I, 100347 integrals of symmetry type I J I J @TWOEL-I, 60280 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345491. @MOLECU-I, Two electron integrals required 0.56000 seconds. @CHECKOUT-I, Total execution time : 0.5800 seconds. 0.75 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0300 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.243674522470485 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.483653670807513 0.5334428460D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.636847265531912 0.4274158232D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 3 -182.670043343370338 0.4279245084D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.412726884096656 0.3293617683D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 5 -184.501681156078433 0.3293638876D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.846102632385254 0.7396920423D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.694065674795183 0.6963051468D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.073553069150108 0.5349508010D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.662037031202715 0.2670840958D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.662258545767060 0.3625565770D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662297097009656 0.1289545807D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662298135880974 0.4918788385D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662298268862173 0.2096887573D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662298278364489 0.6207965718D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662298278705492 0.1225180359D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662298278708136 0.4759676022D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662298278707993 0.1054813512D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662298278707709 0.4276334653D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662298278708221 0.7960682835D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662298278708249 0.2165348567D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662298278708022 0.2368746310D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662298278708477 0.5039635376D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6640486356 -562.2973586893 SGu+ B1u (5) 2 1 -20.6640191853 -562.2965573072 SGg+ Ag (1) 3 2 -11.4782867946 -312.3400675593 SGg+ Ag (1) 4 3 -1.5365102730 -41.8105707801 SGg+ Ag (1) 5 41 -1.4835711536 -40.3700240852 SGu+ B1u (5) 6 4 -0.8040196824 -21.8784881764 SGg+ Ag (1) 7 42 -0.7458125695 -20.2945920873 SGu+ B1u (5) 8 20 -0.7151990180 -19.4615549871 PIu B2u (2) 9 28 -0.7151990180 -19.4615549870 PIu B3u (3) 10 61 -0.5445970442 -14.8192391958 PIg B2g (7) 11 54 -0.5445970442 -14.8192391958 PIg B3g (6) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0548092064 1.4914343509 SGg+ Ag (1) 13 21 0.0859442872 2.3386629868 PIu B2u (2) 14 29 0.0859442872 2.3386629868 PIu B3u (3) 15 43 0.0928819430 2.5274462000 SGu+ B1u (5) 16 6 0.1991660394 5.4195835423 SGg+ Ag (1) 17 22 0.2044486958 5.5633319327 PIu B2u (2) 18 30 0.2044486958 5.5633319328 PIu B3u (3) 19 55 0.2136943255 5.8149183102 PIg B3g (6) 20 62 0.2136943255 5.8149183102 PIg B2g (7) 21 7 0.2492834820 6.7833485081 SGg+ Ag (1) 22 44 0.2686015821 7.3090207440 SGu+ B1u (5) 23 23 0.2990685681 8.1380695942 PIu B2u (2) 24 31 0.2990685681 8.1380695942 PIu B3u (3) 25 45 0.3667966817 9.9810452895 SGu+ B1u (5) 26 8 0.4032763522 10.9737076047 DEg Ag (1) 27 36 0.4032763522 10.9737076047 DEg B1g (4) 28 9 0.5002170593 13.6115983938 SGg+ Ag (1) 29 56 0.7014997219 19.0887781811 PIg B3g (6) 30 63 0.7014997219 19.0887781811 PIg B2g (7) 31 24 0.7243852663 19.7115255138 PIu B2u (2) 32 32 0.7243852663 19.7115255138 PIu B3u (3) 33 10 0.7268748544 19.7792706528 SGg+ Ag (1) 34 46 0.7873595322 21.4251424338 SGu+ B1u (5) 35 11 0.9474767679 25.7821539904 SGg+ Ag (1) 36 47 0.9682443147 26.3472676779 DEu B1u (5) 37 68 0.9682443147 26.3472676779 DEu Au (8) 38 57 1.0882782428 29.6135569669 PIg B3g (6) 39 64 1.0882782428 29.6135569669 PIg B2g (7) 40 48 1.1055255876 30.0828810863 SGu+ B1u (5) 41 12 1.1651591504 31.7055928530 DEg Ag (1) 42 37 1.1651591504 31.7055928530 DEg B1g (4) 43 25 1.3130005999 35.7285632791 PIu B2u (2) 44 33 1.3130005999 35.7285632791 PIu B3u (3) 45 13 1.3236639380 36.0187274662 SGg+ Ag (1) 46 49 1.5852034833 43.1355804164 SGu+ B1u (5) 47 14 1.6185043633 44.0417434439 DEg Ag (1) 48 38 1.6185043633 44.0417434439 DEg B1g (4) 49 58 1.7771822968 48.3595895944 PIg B3g (6) 50 65 1.7771822968 48.3595895945 PIg B2g (7) 51 26 1.7772322250 48.3609482118 PIu B2u (2) 52 34 1.7772322250 48.3609482118 PIu B3u (3) 53 50 1.9103384887 51.9829538421 SGu+ B1u (5) 54 59 2.2860900318 62.2076733022 PIg B3g (6) 55 66 2.2860900318 62.2076733022 PIg B2g (7) 56 15 2.6147193002 71.1501304592 SGg+ Ag (1) 57 51 2.7585248208 75.0632776743 SGu+ B1u (5) 58 16 2.8095225040 76.4509952060 SGg+ Ag (1) 59 52 3.5175270802 95.7167794742 DEu B1u (5) 60 69 3.5175270802 95.7167794742 DEu Au (8) 61 27 3.6091037279 98.2087067841 PIu B2u (2) 62 35 3.6091037279 98.2087067841 PIu B3u (3) 63 39 3.6343759487 98.8963988838 DEg B1g (4) 64 17 3.6343759487 98.8963988838 DEg Ag (1) 65 18 3.7072630683 100.8797582724 SGg+ Ag (1) 66 67 3.9346773286 107.0680149943 PIg B2g (7) 67 60 3.9346773286 107.0680149943 PIg B3g (6) 68 19 4.0622029154 110.5381626831 SGg+ Ag (1) 69 53 4.2049036768 114.4212478750 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 1.5200 seconds. 0.75 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16092 AO integrals were read. 15023 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60280 AO integrals were read. 35818 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100347 AO integrals were read. 62246 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82266 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6640192 1 36 0.2990686 3 2 -11.4782868 1 37 0.7243853 3 3 -1.5365103 1 38 1.3130006 3 4 -0.8040197 1 39 1.7772322 3 5 -0.7151990 2 40 3.6091037 3 6 -0.7151990 3 41 0.4032764 4 7 -20.6640486 5 42 1.1651592 4 8 -1.4835712 5 43 1.6185044 4 9 -0.7458126 5 44 3.6343759 4 10 -0.5445970 6 45 0.0928819 5 11 -0.5445970 7 46 0.2686016 5 12 0.0548092 1 47 0.3667967 5 13 0.1991660 1 48 0.7873595 5 14 0.2492835 1 49 0.9682443 5 15 0.4032764 1 50 1.1055256 5 16 0.5002171 1 51 1.5852035 5 17 0.7268749 1 52 1.9103385 5 18 0.9474768 1 53 2.7585248 5 19 1.1651592 1 54 3.5175271 5 20 1.3236639 1 55 4.2049037 5 21 1.6185044 1 56 0.2136943 6 22 2.6147193 1 57 0.7014997 6 23 2.8095225 1 58 1.0882782 6 24 3.6343759 1 59 1.7771823 6 25 3.7072631 1 60 2.2860900 6 26 4.0622029 1 61 3.9346773 6 27 0.0859443 2 62 0.2136943 7 28 0.2044487 2 63 0.7014997 7 29 0.2990686 2 64 1.0882782 7 30 0.7243853 2 65 1.7771823 7 31 1.3130006 2 66 2.2860900 7 32 1.7772322 2 67 3.9346773 7 33 3.6091037 2 68 0.9682443 8 34 0.0859443 3 69 3.5175271 8 35 0.2044487 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.5600 seconds. 0.25 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144483 PPHH 28155 PHPH 15958 PHHH 6324 HHHH 433 TOTAL 195353 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662298278708 a.u. E2(AA) = -0.072101097453 a.u. E2(AB) = -0.369912315680 a.u. E2(TOT) = -0.514114510586 a.u. Total MP2 energy = -188.176412789294 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05222 [ 11 11 35 35]-0.05222 [ 5 5 28 28]-0.04534 [ 6 6 35 35]-0.04534 [ 11 10 35 28]-0.04428 [ 10 11 28 35]-0.04428 [ 6 5 35 28]-0.03495 [ 5 6 28 35]-0.03495 [ 10 9 28 16]-0.02293 [ 9 10 16 28]-0.02293 [ 11 9 35 16]-0.02293 [ 9 11 16 35]-0.02293 [ 10 10 29 28]-0.02225 [ 10 10 28 29]-0.02225 [ 11 11 36 35]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3298367086. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.25 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05222 [ 11 11 35 35]-0.05222 [ 5 5 28 28]-0.04534 [ 6 6 35 35]-0.04534 [ 11 10 35 28]-0.04428 [ 10 11 28 35]-0.04428 [ 6 5 35 28]-0.03495 [ 5 6 28 35]-0.03495 [ 10 9 28 16]-0.02293 [ 9 10 16 28]-0.02293 [ 11 9 35 16]-0.02293 [ 9 11 16 35]-0.02293 [ 10 10 29 28]-0.02225 [ 10 10 28 29]-0.02225 [ 11 11 36 35]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3298367086. ----------------------------------------------------------------------------- The total correlation energy is -0.514114510586 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005618695 0.0400126162 6 35 T2 AB 0.0000008937 0.0106975209 11 10 35 28 ------------------------------------------------------------------- The total correlation energy is -0.489038095489 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40012616E-01. Largest element of DIIS residual : 0.40012616E-01. CPU: This iteration required 1.6 seconds. Iteration Nr. 2 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000928757-0.0054522927 5 28 T2 AB 0.0000005691-0.0095454489 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509705108650 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.95454489E-02. Largest element of DIIS residual : -0.51940243E-02. CPU: This iteration required 0.9 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000752155 0.0056063552 6 35 T2 AB 0.0000001287-0.0010444476 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.506908524297 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56063552E-02. Largest element of DIIS residual : 0.24025550E-02. CPU: This iteration required 1.3 seconds. Iteration Nr. 4 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000092638 0.0004995740 6 35 T2 AB 0.0000000318-0.0005236175 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508919193862 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52361748E-03. Largest element of DIIS residual : -0.35606799E-03. CPU: This iteration required 1.6 seconds. Iteration Nr. 5 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039069 0.0002085735 6 35 T2 AB 0.0000000102-0.0001758366 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509084532752 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20857352E-03. Largest element of DIIS residual : 0.12964593E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04476 [ 5 28 ] 0.04476 [ 4 16 ] 0.01209 [ 6 36 ] 0.01197 [ 5 29 ] 0.01197 [ 10 59 ]-0.01045 [ 11 65 ]-0.01045 [ 9 47 ] 0.00963 [ 6 37 ] 0.00838 [ 5 30 ] 0.00838 [ 6 34 ]-0.00750 [ 5 27 ]-0.00750 [ 4 13 ]-0.00743 [ 9 45 ]-0.00734 [ 5 32 ] 0.00717 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0745203536. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05311 [ 11 11 35 35]-0.05311 [ 5 5 28 28]-0.04667 [ 6 6 35 35]-0.04667 [ 11 10 35 28]-0.04050 [ 10 11 28 35]-0.04050 [ 6 5 35 28]-0.02997 [ 5 6 28 35]-0.02997 [ 10 10 29 28]-0.02465 [ 10 10 28 29]-0.02465 [ 11 11 36 35]-0.02465 [ 11 11 35 36]-0.02465 [ 4 4 28 28]-0.02114 [ 4 4 35 35]-0.02114 [ 10 9 28 16]-0.02062 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3450644696. ----------------------------------------------------------------------------- CPU: This iteration required 1.0 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009222-0.0000539062 4 16 T2 AB 0.0000000027-0.0000335254 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509089774382 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53906152E-04. Largest element of DIIS residual : -0.34390439E-04. CPU: This iteration required 0.7 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002858-0.0000163660 4 16 T2 AB 0.0000000010 0.0000134741 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509089620990 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16365995E-04. Largest element of DIIS residual : 0.11128580E-04. CPU: This iteration required 1.5 seconds. Iteration Nr. 8 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001035-0.0000057176 4 14 T2 AB 0.0000000003 0.0000035585 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509088724829 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.57176426E-05. Largest element of DIIS residual : 0.22736837E-05. CPU: This iteration required 1.5 seconds. Iteration Nr. 9 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000256-0.0000011670 4 14 T2 AB 0.0000000001 0.0000009333 5 6 35 28 ------------------------------------------------------------------- The total correlation energy is -0.509088215108 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11670398E-05. Largest element of DIIS residual : 0.11366858E-05. CPU: This iteration required 1.5 seconds. Iteration Nr. 10 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000082 0.0000006375 4 12 T2 AB 0.0000000000-0.0000002979 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509088730582 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63752654E-06. Largest element of DIIS residual : 0.33858083E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04485 [ 5 28 ] 0.04485 [ 6 36 ] 0.01199 [ 5 29 ] 0.01199 [ 4 16 ] 0.01198 [ 10 59 ]-0.01044 [ 11 65 ]-0.01044 [ 9 47 ] 0.00961 [ 6 37 ] 0.00839 [ 5 30 ] 0.00839 [ 6 34 ]-0.00752 [ 5 27 ]-0.00752 [ 4 13 ]-0.00740 [ 9 45 ]-0.00733 [ 5 32 ] 0.00716 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0746000066. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05318 [ 11 11 35 35]-0.05318 [ 5 5 28 28]-0.04661 [ 6 6 35 35]-0.04661 [ 11 10 35 28]-0.04052 [ 10 11 28 35]-0.04052 [ 6 5 35 28]-0.02996 [ 5 6 28 35]-0.02996 [ 10 10 29 28]-0.02469 [ 10 10 28 29]-0.02469 [ 11 11 36 35]-0.02469 [ 11 11 35 36]-0.02469 [ 4 4 28 28]-0.02111 [ 4 4 35 35]-0.02111 [ 10 9 28 16]-0.02061 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3450606023. ----------------------------------------------------------------------------- CPU: This iteration required 1.7 seconds. Iteration Nr. 11 Generation of Intermediates required 0.7 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000038 0.0000002275 6 35 T2 AB 0.0000000000-0.0000000624 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509088724453 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22752911E-06. Largest element of DIIS residual : 0.12477715E-06. CPU: This iteration required 1.7 seconds. Iteration Nr. 12 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000947 4 12 T2 AB 0.0000000000-0.0000000503 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509088780292 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.94676027E-07. Largest element of DIIS residual : 0.37181564E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509088781580 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5141145105855875 -188.176412789294 DIIS 1 -0.4890380954892377 -188.151336374198 DIIS 2 -0.5097051086502945 -188.172003387359 DIIS 3 -0.5069085242970190 -188.169206803005 DIIS 4 -0.5089191938616818 -188.171217472570 DIIS 5 -0.5090845327518818 -188.171382811460 DIIS 6 -0.5090897743816346 -188.171388053090 DIIS 7 -0.5090896209895778 -188.171387899698 DIIS 8 -0.5090887248291137 -188.171387003538 DIIS 9 -0.5090882151080690 -188.171386493817 DIIS 10 -0.5090887305822284 -188.171387009291 DIIS 11 -0.5090887244529450 -188.171387003161 DIIS 12 -0.5090887815798513 -188.171387060288 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171387060288 -------------------------------------------------------------------------------- CCSD(T) energy -188.192573343925 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 33.8200 seconds. 5.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509784521953 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544253458052 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28217027E-01. Largest element of DIIS residual : -0.28217027E-01. The total correlation energy is -0.529795102565 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11243666E-01. Largest element of DIIS residual : -0.14479892E-02. The total correlation energy is -0.534203824279 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.75351714E-03. Largest element of DIIS residual : -0.39260936E-03. The total correlation energy is -0.533991579142 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17080679E-03. Largest element of DIIS residual : -0.14131110E-03. The total correlation energy is -0.533997194547 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53046295E-04. Largest element of DIIS residual : 0.37869395E-04. The total correlation energy is -0.534006835971 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22795607E-04. Largest element of DIIS residual : -0.14453320E-04. The total correlation energy is -0.534009402478 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52847140E-05. Largest element of DIIS residual : 0.33867599E-05. The total correlation energy is -0.534009619373 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26102467E-05. Largest element of DIIS residual : -0.13454985E-05. The total correlation energy is -0.534009849072 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48186141E-06. Largest element of DIIS residual : -0.43620672E-06. The total correlation energy is -0.534009698640 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21870696E-06. Largest element of DIIS residual : -0.11038541E-06. The total correlation energy is -0.534009727748 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.64566565E-07. Largest element of DIIS residual : -0.31154547E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534009711836 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5097845219525557 -188.172082800661 DIIS 1 -0.5442534580521122 -188.206551736761 DIIS 2 -0.5297951025647873 -188.192093381273 DIIS 3 -0.5342038242789862 -188.196502102987 DIIS 4 -0.5339915791424804 -188.196289857851 DIIS 5 -0.5339971945469387 -188.196295473255 DIIS 6 -0.5340068359707039 -188.196305114679 DIIS 7 -0.5340094024776343 -188.196307681186 DIIS 8 -0.5340096193731247 -188.196307898082 DIIS 9 -0.5340098490721287 -188.196308127781 DIIS 10 -0.5340096986404990 -188.196307977349 DIIS 11 -0.5340097118362995 -188.196307990545 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 9.7800 seconds. 1.50 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0755931319 a.u. W(abef) AB contribution = 0.0840901692 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 1.999998092651367E-002 processed 16092 ao basis integrals from 27 buffers. Total CPU time : 8.999991416931152E-002 processed 100347 ao basis integrals from 168 buffers. Total CPU time : 4.999995231628418E-002 processed 60280 ao basis integrals from 101 buffers. Total CPU time : 1.999998092651367E-002 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98304 1.98202 1.96130 1.95816 1.95276 1.95276 1.93554 1.93554 0.07034 0.07034 0.03818 0.01739 0.01394 0.01394 0.01255 0.01097 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 2.8800 seconds. 0.25 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.25 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0300 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z -3.3734899155 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -1.6867449578 O #2 2 0.0000000000 0.0000000000 1.6867449578 Nuclear attraction integral gradient ------------------------------------ O #2 z 67.0761567409 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 33.5380783704 O #2 2 0.0000000000 0.0000000000 -33.5380783704 Reorthonormalization gradient ----------------------------- O #2 z -1.5143992509 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -0.7571996254 O #2 2 0.0000000000 0.0000000000 0.7571996254 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z -35.7431646893 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -17.8715823447 O #2 2 0.0000000000 0.0000000000 17.8715823447 Evaluation of 2e integral derivatives required 1.82 seconds. Molecular gradient ------------------ O #2 z -0.0574410358 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -0.0287205179 O #2 2 0.0000000000 0.0000000000 0.0287205179 Molecular gradient norm 0.574E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 1.9000 seconds. 0.75 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192573343925 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3895742706 0.3895742706 Rotational constants (in MHz): 11679.1444504232 11679.1444504232 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 2.197840345933964 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.2389891226 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 16093 integrals of symmetry type I I I I @TWOEL-I, 100348 integrals of symmetry type I J I J @TWOEL-I, 60281 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345494. @MOLECU-I, Two electron integrals required 0.22000 seconds. @CHECKOUT-I, Total execution time : 0.2200 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.238989122572910 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.488673367145736 0.5326112393D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.647666918655574 0.4272803827D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 3 -182.668894263804958 0.4277885957D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.410877280260422 0.3292671840D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 5 -184.499516885487452 0.3292692962D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.843832325686293 0.7401351713D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.692559761540565 0.6967673934D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.072330244452388 0.5353778532D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.662018572100521 0.2674484398D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.662240549469487 0.3631349243D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662279245078878 0.1291653650D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662280291561501 0.4935519210D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662280425630513 0.2107413590D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662280435188507 0.6229119435D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662280435531272 0.1227291774D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662280435533916 0.4788680361D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662280435533802 0.1065386380D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662280435534058 0.4328680692D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662280435534029 0.8004612917D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662280435534171 0.2174023406D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662280435534200 0.2378410802D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662280435533916 0.5022016136D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6640724594 -562.2980069689 SGu+ B1u (5) 2 1 -20.6640430138 -562.2972057123 SGg+ Ag (1) 3 2 -11.4783336518 -312.3413426094 SGg+ Ag (1) 4 3 -1.5364580777 -41.8091504755 SGg+ Ag (1) 5 41 -1.4835196276 -40.3686219895 SGu+ B1u (5) 6 4 -0.8040307230 -21.8787886063 SGg+ Ag (1) 7 42 -0.7457959212 -20.2941390641 SGu+ B1u (5) 8 28 -0.7151587761 -19.4604599484 PIu B3u (3) 9 20 -0.7151587761 -19.4604599483 PIu B2u (2) 10 54 -0.5445924593 -14.8191144355 PIg B3g (6) 11 61 -0.5445924593 -14.8191144354 PIg B2g (7) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0548062380 1.4913535769 SGg+ Ag (1) 13 29 0.0859462271 2.3387157722 PIu B3u (3) 14 21 0.0859462271 2.3387157723 PIu B2u (2) 15 43 0.0928822938 2.5274557455 SGu+ B1u (5) 16 6 0.1991646819 5.4195466035 SGg+ Ag (1) 17 30 0.2043808939 5.5614869489 PIu B3u (3) 18 22 0.2043808939 5.5614869490 PIu B2u (2) 19 62 0.2136958992 5.8149611347 PIg B2g (7) 20 55 0.2136958992 5.8149611347 PIg B3g (6) 21 7 0.2492635956 6.7828073735 SGg+ Ag (1) 22 44 0.2685977477 7.3089164065 SGu+ B1u (5) 23 31 0.2990660244 8.1380003786 PIu B3u (3) 24 23 0.2990660244 8.1380003786 PIu B2u (2) 25 45 0.3667980191 9.9810816814 SGu+ B1u (5) 26 8 0.4032744842 10.9736567744 DEg Ag (1) 27 36 0.4032744842 10.9736567744 DEg B1g (4) 28 9 0.5001443586 13.6096201062 SGg+ Ag (1) 29 63 0.7014959565 19.0886757195 PIg B2g (7) 30 56 0.7014959565 19.0886757195 PIg B3g (6) 31 32 0.7243865669 19.7115609053 PIu B3u (3) 32 24 0.7243865669 19.7115609053 PIu B2u (2) 33 10 0.7268421398 19.7783804411 SGg+ Ag (1) 34 46 0.7873530998 21.4249673988 SGu+ B1u (5) 35 11 0.9474690842 25.7819449083 SGg+ Ag (1) 36 68 0.9682321151 26.3469357099 DEu Au (8) 37 47 0.9682321151 26.3469357099 DEu B1u (5) 38 64 1.0882434929 29.6126113745 PIg B2g (7) 39 57 1.0882434929 29.6126113745 PIg B3g (6) 40 48 1.1053728199 30.0787240655 SGu+ B1u (5) 41 12 1.1651493358 31.7053257840 DEg Ag (1) 42 37 1.1651493358 31.7053257840 DEg B1g (4) 43 33 1.3129700038 35.7277307177 PIu B3u (3) 44 25 1.3129700038 35.7277307178 PIu B2u (2) 45 13 1.3236705053 36.0189061695 SGg+ Ag (1) 46 49 1.5850746152 43.1320737377 SGu+ B1u (5) 47 38 1.6184650824 44.0406745546 DEg B1g (4) 48 14 1.6184650824 44.0406745546 DEg Ag (1) 49 65 1.7771059242 48.3575113924 PIg B2g (7) 50 58 1.7771059242 48.3575113924 PIg B3g (6) 51 34 1.7771469483 48.3586277127 PIu B3u (3) 52 26 1.7771469483 48.3586277128 PIu B2u (2) 53 50 1.9102574161 51.9807477442 SGu+ B1u (5) 54 66 2.2860810905 62.2074299970 PIg B2g (7) 55 59 2.2860810905 62.2074299970 PIg B3g (6) 56 15 2.6145180672 71.1446546288 SGg+ Ag (1) 57 51 2.7585757356 75.0646631380 SGu+ B1u (5) 58 16 2.8094012256 76.4476950543 SGg+ Ag (1) 59 52 3.5175260084 95.7167503104 DEu B1u (5) 60 69 3.5175260084 95.7167503104 DEu Au (8) 61 35 3.6091332037 98.2095088627 PIu B3u (3) 62 27 3.6091332037 98.2095088628 PIu B2u (2) 63 17 3.6343599625 98.8959638795 DEg Ag (1) 64 39 3.6343599625 98.8959638795 DEg B1g (4) 65 18 3.7065142446 100.8593817421 SGg+ Ag (1) 66 60 3.9344871344 107.0628395482 PIg B3g (6) 67 67 3.9344871344 107.0628395482 PIg B2g (7) 68 19 4.0622347958 110.5390301948 SGg+ Ag (1) 69 53 4.2046692014 114.4148674739 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.8100 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16093 AO integrals were read. 15017 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60281 AO integrals were read. 35815 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100348 AO integrals were read. 62256 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82264 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6640430 1 36 0.2990660 3 2 -11.4783337 1 37 0.7243866 3 3 -1.5364581 1 38 1.3129700 3 4 -0.8040307 1 39 1.7771469 3 5 -0.7151588 2 40 3.6091332 3 6 -0.7151588 3 41 0.4032745 4 7 -20.6640725 5 42 1.1651493 4 8 -1.4835196 5 43 1.6184651 4 9 -0.7457959 5 44 3.6343600 4 10 -0.5445925 6 45 0.0928823 5 11 -0.5445925 7 46 0.2685977 5 12 0.0548062 1 47 0.3667980 5 13 0.1991647 1 48 0.7873531 5 14 0.2492636 1 49 0.9682321 5 15 0.4032745 1 50 1.1053728 5 16 0.5001444 1 51 1.5850746 5 17 0.7268421 1 52 1.9102574 5 18 0.9474691 1 53 2.7585757 5 19 1.1651493 1 54 3.5175260 5 20 1.3236705 1 55 4.2046692 5 21 1.6184651 1 56 0.2136959 6 22 2.6145181 1 57 0.7014960 6 23 2.8094012 1 58 1.0882435 6 24 3.6343600 1 59 1.7771059 6 25 3.7065142 1 60 2.2860811 6 26 4.0622348 1 61 3.9344871 6 27 0.0859462 2 62 0.2136959 7 28 0.2043809 2 63 0.7014960 7 29 0.2990660 2 64 1.0882435 7 30 0.7243866 2 65 1.7771059 7 31 1.3129700 2 66 2.2860811 7 32 1.7771469 2 67 3.9344871 7 33 3.6091332 2 68 0.9682321 8 34 0.0859462 3 69 3.5175260 8 35 0.2043809 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.6900 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144483 PPHH 28154 PHPH 15958 PHHH 6324 HHHH 433 TOTAL 195352 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662280435534 a.u. E2(AA) = -0.072105485973 a.u. E2(AB) = -0.369933413483 a.u. E2(TOT) = -0.514144385430 a.u. Total MP2 energy = -188.176424820964 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05223 [ 10 10 28 28]-0.05223 [ 6 6 35 35]-0.04535 [ 5 5 28 28]-0.04535 [ 11 10 35 28]-0.04429 [ 10 11 28 35]-0.04429 [ 6 5 35 28]-0.03496 [ 5 6 28 35]-0.03496 [ 11 9 35 16]-0.02294 [ 9 11 16 35]-0.02294 [ 10 9 28 16]-0.02294 [ 9 10 16 28]-0.02294 [ 11 11 36 35]-0.02225 [ 11 11 35 36]-0.02225 [ 10 10 29 28]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3298617114. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05223 [ 10 10 28 28]-0.05223 [ 6 6 35 35]-0.04535 [ 5 5 28 28]-0.04535 [ 11 10 35 28]-0.04429 [ 10 11 28 35]-0.04429 [ 6 5 35 28]-0.03496 [ 5 6 28 35]-0.03496 [ 11 9 35 16]-0.02294 [ 9 11 16 35]-0.02294 [ 10 9 28 16]-0.02294 [ 9 10 16 28]-0.02294 [ 11 11 36 35]-0.02225 [ 11 11 35 36]-0.02225 [ 10 10 29 28]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3298617114. ----------------------------------------------------------------------------- The total correlation energy is -0.514144385430 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005620296 0.0400275357 5 28 T2 AB 0.0000008939 0.0107030276 11 10 35 28 ------------------------------------------------------------------- The total correlation energy is -0.489054460738 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40027536E-01. Largest element of DIIS residual : 0.40027536E-01. CPU: This iteration required 1.3 seconds. Iteration Nr. 2 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000929396-0.0054568623 6 35 T2 AB 0.0000005693-0.0095505201 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509729844958 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.95505201E-02. Largest element of DIIS residual : -0.51956540E-02. CPU: This iteration required 1.0 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000752421 0.0056087598 5 28 T2 AB 0.0000001287-0.0010448208 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.506930808851 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56087598E-02. Largest element of DIIS residual : 0.24036631E-02. CPU: This iteration required 0.8 seconds. Iteration Nr. 4 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000092693 0.0004999039 5 28 T2 AB 0.0000000318-0.0005238878 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508942123278 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52388777E-03. Largest element of DIIS residual : -0.35634011E-03. CPU: This iteration required 0.9 seconds. Iteration Nr. 5 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039090 0.0002087006 5 28 T2 AB 0.0000000102-0.0001759352 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509107608813 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20870065E-03. Largest element of DIIS residual : 0.12970554E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04478 [ 6 35 ] 0.04478 [ 4 16 ] 0.01208 [ 5 29 ] 0.01196 [ 6 36 ] 0.01196 [ 11 65 ]-0.01045 [ 10 59 ]-0.01045 [ 9 47 ] 0.00963 [ 5 30 ] 0.00839 [ 6 37 ] 0.00839 [ 5 27 ]-0.00751 [ 6 34 ]-0.00751 [ 4 13 ]-0.00743 [ 9 45 ]-0.00733 [ 6 39 ] 0.00717 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0745401285. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05312 [ 10 10 28 28]-0.05312 [ 6 6 35 35]-0.04668 [ 5 5 28 28]-0.04668 [ 11 10 35 28]-0.04051 [ 10 11 28 35]-0.04051 [ 6 5 35 28]-0.02997 [ 5 6 28 35]-0.02997 [ 11 11 36 35]-0.02464 [ 11 11 35 36]-0.02464 [ 10 10 29 28]-0.02464 [ 10 10 28 29]-0.02464 [ 4 4 35 35]-0.02115 [ 4 4 28 28]-0.02115 [ 11 9 35 16]-0.02062 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3450880325. ----------------------------------------------------------------------------- CPU: This iteration required 0.6 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009229-0.0000539438 4 16 T2 AB 0.0000000027-0.0000335409 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509112851375 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53943760E-04. Largest element of DIIS residual : -0.34413445E-04. CPU: This iteration required 0.8 seconds. Iteration Nr. 7 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002859-0.0000163754 4 16 T2 AB 0.0000000010 0.0000134831 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509112698743 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16375388E-04. Largest element of DIIS residual : 0.11134143E-04. CPU: This iteration required 0.5 seconds. Iteration Nr. 8 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001036-0.0000057244 4 14 T2 AB 0.0000000003 0.0000035611 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509111803388 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.57244388E-05. Largest element of DIIS residual : 0.22756252E-05. CPU: This iteration required 0.8 seconds. Iteration Nr. 9 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000257-0.0000011677 4 14 T2 AB 0.0000000001 0.0000009342 6 5 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509111292110 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11676550E-05. Largest element of DIIS residual : 0.11392127E-05. CPU: This iteration required 0.4 seconds. Iteration Nr. 10 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000082 0.0000006381 4 12 T2 AB 0.0000000000-0.0000002986 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509111808416 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63807853E-06. Largest element of DIIS residual : 0.33888413E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04486 [ 6 35 ] 0.04486 [ 5 29 ] 0.01199 [ 6 36 ] 0.01199 [ 4 16 ] 0.01198 [ 11 65 ]-0.01044 [ 10 59 ]-0.01044 [ 9 47 ] 0.00961 [ 5 30 ] 0.00839 [ 6 37 ] 0.00839 [ 5 27 ]-0.00753 [ 6 34 ]-0.00753 [ 4 13 ]-0.00740 [ 9 45 ]-0.00733 [ 6 39 ] 0.00716 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0746198541. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05319 [ 10 10 28 28]-0.05319 [ 6 6 35 35]-0.04662 [ 5 5 28 28]-0.04662 [ 11 10 35 28]-0.04053 [ 10 11 28 35]-0.04053 [ 6 5 35 28]-0.02996 [ 5 6 28 35]-0.02996 [ 11 11 36 35]-0.02468 [ 11 11 35 36]-0.02468 [ 10 10 29 28]-0.02468 [ 10 10 28 29]-0.02468 [ 4 4 35 35]-0.02112 [ 4 4 28 28]-0.02112 [ 11 9 35 16]-0.02062 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3450841534. ----------------------------------------------------------------------------- CPU: This iteration required 0.8 seconds. Iteration Nr. 11 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000038 0.0000002279 6 35 T2 AB 0.0000000000-0.0000000625 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509111802024 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22785876E-06. Largest element of DIIS residual : 0.12498300E-06. CPU: This iteration required 0.4 seconds. Iteration Nr. 12 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000948 4 12 T2 AB 0.0000000000-0.0000000504 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509111857962 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.94750787E-07. Largest element of DIIS residual : 0.37210699E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509111859237 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5141443854301907 -188.176424820964 DIIS 1 -0.4890544607379900 -188.151334896272 DIIS 2 -0.5097298449582183 -188.172010280492 DIIS 3 -0.5069308088510920 -188.169211244385 DIIS 4 -0.5089421232775052 -188.171222558811 DIIS 5 -0.5091076088134466 -188.171388044347 DIIS 6 -0.5091128513751622 -188.171393286909 DIIS 7 -0.5091126987425022 -188.171393134276 DIIS 8 -0.5091118033882993 -188.171392238922 DIIS 9 -0.5091112921100123 -188.171391727644 DIIS 10 -0.5091118084156607 -188.171392243950 DIIS 11 -0.5091118020242309 -188.171392237558 DIIS 12 -0.5091118592366980 -188.171392294771 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171392294771 -------------------------------------------------------------------------------- CCSD(T) energy -188.192583463580 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 21.7600 seconds. 3.25 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509807999866 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544286750525 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28230543E-01. Largest element of DIIS residual : -0.28230543E-01. The total correlation energy is -0.529820310919 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11250650E-01. Largest element of DIIS residual : -0.14485177E-02. The total correlation energy is -0.534232091172 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.75398979E-03. Largest element of DIIS residual : -0.39278336E-03. The total correlation energy is -0.534019696913 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17083808E-03. Largest element of DIIS residual : -0.14133305E-03. The total correlation energy is -0.534025302950 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53060670E-04. Largest element of DIIS residual : 0.37879467E-04. The total correlation energy is -0.534034947854 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22800187E-04. Largest element of DIIS residual : -0.14456039E-04. The total correlation energy is -0.534037515836 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52869085E-05. Largest element of DIIS residual : 0.33880576E-05. The total correlation energy is -0.534037732957 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26110180E-05. Largest element of DIIS residual : -0.13461045E-05. The total correlation energy is -0.534037963060 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48205292E-06. Largest element of DIIS residual : -0.43652668E-06. The total correlation energy is -0.534037812458 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21885312E-06. Largest element of DIIS residual : -0.11043965E-06. The total correlation energy is -0.534037841630 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.64630911E-07. Largest element of DIIS residual : -0.31165609E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534037825694 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5098079998660664 -188.172088435400 DIIS 1 -0.5442867505252542 -188.206567186059 DIIS 2 -0.5298203109186989 -188.192100746453 DIIS 3 -0.5342320911722152 -188.196512526706 DIIS 4 -0.5340196969129961 -188.196300132447 DIIS 5 -0.5340253029502265 -188.196305738484 DIIS 6 -0.5340349478543669 -188.196315383388 DIIS 7 -0.5340375158359674 -188.196317951370 DIIS 8 -0.5340377329566126 -188.196318168491 DIIS 9 -0.5340379630604160 -188.196318398594 DIIS 10 -0.5340378124580956 -188.196318247992 DIIS 11 -0.5340378256935444 -188.196318261227 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 8.8200 seconds. 1.25 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0756007892 a.u. W(abef) AB contribution = 0.0841004925 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 9.999990463256836E-003 processed 16093 ao basis integrals from 27 buffers. Total CPU time : 8.000004291534424E-002 processed 100348 ao basis integrals from 168 buffers. Total CPU time : 4.999995231628418E-002 processed 60281 ao basis integrals from 101 buffers. Total CPU time : 0.129999995231628 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98304 1.98202 1.96130 1.95815 1.95275 1.95275 1.93553 1.93553 0.07035 0.07035 0.03819 0.01739 0.01394 0.01394 0.01255 0.01097 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 2.0300 seconds. 0.25 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z -3.3726676629 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -1.6863338314 O #2 2 0.0000000000 0.0000000000 1.6863338314 Nuclear attraction integral gradient ------------------------------------ O #2 z 67.0654845804 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 33.5327422902 O #2 2 0.0000000000 0.0000000000 -33.5327422902 Reorthonormalization gradient ----------------------------- O #2 z -1.5140615167 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -0.7570307584 O #2 2 0.0000000000 0.0000000000 0.7570307584 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.25 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z -35.7375071982 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -17.8687535991 O #2 2 0.0000000000 0.0000000000 17.8687535991 Evaluation of 2e integral derivatives required 1.57 seconds. Molecular gradient ------------------ O #2 z -0.0570319069 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -0.0285159535 O #2 2 0.0000000000 0.0000000000 0.0285159535 Molecular gradient norm 0.570E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 1.8200 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192583463580 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3896056110 0.3896056117 240798852.5164015889 Rotational constants (in MHz): 11680.0840144821 11680.0840333801 ******************** ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 -2.197751943536483 -0.000046171983111 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.2413315987 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 91609 integrals of symmetry type I I I I @TWOEL-I, 268335 integrals of symmetry type I J I J @TWOEL-I, 148077 integrals of symmetry type I I J J @TWOEL-I, 164516 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 672537. @MOLECU-I, Two electron integrals required 0.28000 seconds. @CHECKOUT-I, Total execution time : 0.2900 seconds. 0.50 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.1000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 27 2 12 3 21 4 9 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 226766 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 4 1 Beta population by irrep: 5 1 4 1 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.241331598748786 0.0000000000D+00 current occupation vector 5 1 4 1 5 1 4 1 1 -173.486159190138153 0.5330282496D+01 current occupation vector 5 1 4 1 5 1 4 1 2 -169.642240316701958 0.4273482949D+02 current occupation vector 7 1 3 0 7 1 3 0 3 -182.669470303173199 0.4278567438D+02 current occupation vector 5 1 4 1 5 1 4 1 4 -181.411804144658362 0.3293145856D+02 current occupation vector 7 1 3 0 7 1 3 0 5 -184.500600743969045 0.3293167014D+02 current occupation vector 5 1 4 1 5 1 4 1 6 -185.844968980569035 0.7399132835D+00 current occupation vector 5 1 4 1 5 1 4 1 7 -186.693313609170929 0.6965359987D+00 current occupation vector 5 1 4 1 5 1 4 1 8 -187.072942366643048 0.5351641178D+00 current occupation vector 5 1 4 1 5 1 4 1 9 -187.662027807241344 0.2672660734D+00 current occupation vector 5 1 4 1 5 1 4 1 10 -187.662249553633984 0.3628451872D-02 current occupation vector 5 1 4 1 5 1 4 1 11 -187.662288176975295 0.1290599155D-02 current occupation vector 5 1 4 1 5 1 4 1 12 -187.662289219640030 0.4927135155D-03 current occupation vector 5 1 4 1 5 1 4 1 13 -187.662289353163288 0.2102135447D-03 current occupation vector 5 1 4 1 5 1 4 1 14 -187.662289362693031 0.6218527176D-04 current occupation vector 5 1 4 1 5 1 4 1 15 -187.662289363034034 0.1226236958D-04 current occupation vector 5 1 4 1 5 1 4 1 16 -187.662289363037218 0.4774027162D-06 current occupation vector 5 1 4 1 5 1 4 1 17 -187.662289363037075 0.1060078581D-06 current occupation vector 5 1 4 1 5 1 4 1 18 -187.662289363037303 0.4302360956D-07 current occupation vector 5 1 4 1 5 1 4 1 19 -187.662289363037331 0.7982729866D-08 current occupation vector 5 1 4 1 5 1 4 1 20 -187.662289363037473 0.2169486590D-08 current occupation vector 5 1 4 1 5 1 4 1 21 -187.662289363037274 0.2373605201D-09 current occupation vector 5 1 4 1 5 1 4 1 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662289363037274 0.5031619565D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 6 Partial 3 @PUTMOS-I, Symmetry 2 Full 3 Partial 0 @PUTMOS-I, Symmetry 3 Full 5 Partial 1 @PUTMOS-I, Symmetry 4 Full 2 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6640605486 -562.2976828602 B2 B2 (3) 2 1 -20.6640311007 -562.2968815409 A1 A1 (1) 3 2 -11.4783102253 -312.3407051421 A1 A1 (1) 4 3 -1.5364841735 -41.8098605768 A1 A1 (1) 5 41 -1.4835453866 -40.3693229272 B2 B2 (3) 6 4 -0.8040252034 -21.8786384109 A1 A1 (1) 7 42 -0.7458042450 -20.2943655637 B2 B2 (3) 8 28 -0.7151788945 -19.4610073975 E B1 (2) 9 5 -0.7151788944 -19.4610073939 E A1 (1) 10 61 -0.5445947509 -14.8191767942 E A2 (4) 11 43 -0.5445947504 -14.8191767790 E B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 6 0.0548077208 1.4913939275 A1 A1 (1) 13 29 0.0859452572 2.3386893823 E B1 (2) 14 7 0.0859452574 2.3386893869 E A1 (1) 15 44 0.0928821183 2.5274509707 B2 B2 (3) 16 8 0.1991653225 5.4195640346 A1 A1 (1) 17 30 0.2044147907 5.5624093274 E B1 (2) 18 9 0.2044148154 5.5624099992 E A1 (1) 19 45 0.2136951124 5.8149397249 E B2 (3) 20 62 0.2136951130 5.8149397397 E A2 (4) 21 10 0.2492735503 6.7830782534 A1 A1 (1) 22 46 0.2685996656 7.3089685937 B2 B2 (3) 23 31 0.2990672944 8.1380349358 E B1 (2) 24 11 0.2990672964 8.1380349905 E A1 (1) 25 47 0.3667973498 9.9810634687 B2 B2 (3) 26 32 0.4032754207 10.9736822582 E B1 (2) 27 12 0.4032754207 10.9736822582 E A1 (1) 28 13 0.5001807130 13.6106093613 A1 A1 (1) 29 48 0.7014978296 19.0887266888 E B2 (3) 30 63 0.7014978341 19.0887268126 E A2 (4) 31 14 0.7243859080 19.7115429768 E A1 (1) 32 33 0.7243859161 19.7115431976 E B1 (2) 33 15 0.7268584990 19.7788255988 A1 A1 (1) 34 49 0.7873563210 21.4250550545 B2 B2 (3) 35 16 0.9474729228 25.7820493609 A1 A1 (1) 36 50 0.9682382210 26.3471018595 E B2 (3) 37 64 0.9682382210 26.3471018595 E A2 (4) 38 51 1.0882607406 29.6130807070 E B2 (3) 39 65 1.0882608666 29.6130841356 E A2 (4) 40 52 1.1054493328 30.0808060874 B2 B2 (3) 41 34 1.1651542422 31.7054592936 E B1 (2) 42 17 1.1651542422 31.7054592936 E A1 (1) 43 35 1.3129852983 35.7281469008 E B1 (2) 44 18 1.3129852989 35.7281469167 E A1 (1) 45 19 1.3236672208 36.0188167954 A1 A1 (1) 46 53 1.5851390200 43.1338262795 B2 B2 (3) 47 20 1.6184847170 44.0412088413 E A1 (1) 48 36 1.6184847170 44.0412088413 E B1 (2) 49 54 1.7771440947 48.3585500629 E B2 (3) 50 66 1.7771441041 48.3585503199 E A2 (4) 51 37 1.7771895912 48.3597880874 E B1 (2) 52 21 1.7771895944 48.3597881737 E A1 (1) 53 55 1.9102979591 51.9818509737 B2 B2 (3) 54 67 2.2860855479 62.2075512894 E A2 (4) 55 56 2.2860855620 62.2075516710 E B2 (3) 56 22 2.6146186987 71.1473929511 A1 A1 (1) 57 57 2.7585502877 75.0639706651 B2 B2 (3) 58 23 2.8094618083 76.4493435927 A1 A1 (1) 59 68 3.5175265495 95.7167650345 E A2 (4) 60 58 3.5175265495 95.7167650345 E B2 (3) 61 24 3.6091184192 98.2091065565 E A1 (1) 62 38 3.6091184605 98.2091076796 E B1 (2) 63 25 3.6343679581 98.8961814485 E A1 (1) 64 39 3.6343679581 98.8961814485 E B1 (2) 65 26 3.7068886021 100.8695685281 A1 A1 (1) 66 59 3.9345822015 107.0654264553 E B2 (3) 67 69 3.9345822068 107.0654265982 E A2 (4) 68 27 4.0622188557 110.5385964420 A1 A1 (1) 69 60 4.2047864336 114.4180575232 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.3700 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 91609 AO integrals were read. 55754 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 148077 AO integrals were read. 83238 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 268335 AO integrals were read. 153128 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 164516 AO integrals were read. 84969 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6640311 1 36 0.2990673 2 2 -11.4783102 1 37 0.4032754 2 3 -1.5364842 1 38 0.7243859 2 4 -0.8040252 1 39 1.1651542 2 5 -0.7151789 1 40 1.3129853 2 6 -0.7151789 2 41 1.6184847 2 7 -20.6640605 3 42 1.7771896 2 8 -1.4835454 3 43 3.6091185 2 9 -0.7458042 3 44 3.6343680 2 10 -0.5445948 3 45 0.0928821 3 11 -0.5445948 4 46 0.2136951 3 12 0.0548077 1 47 0.2685997 3 13 0.0859453 1 48 0.3667973 3 14 0.1991653 1 49 0.7014978 3 15 0.2044148 1 50 0.7873563 3 16 0.2492736 1 51 0.9682382 3 17 0.2990673 1 52 1.0882607 3 18 0.4032754 1 53 1.1054493 3 19 0.5001807 1 54 1.5851390 3 20 0.7243859 1 55 1.7771441 3 21 0.7268585 1 56 1.9102980 3 22 0.9474729 1 57 2.2860856 3 23 1.1651542 1 58 2.7585503 3 24 1.3129853 1 59 3.5175265 3 25 1.3236672 1 60 3.9345822 3 26 1.6184847 1 61 4.2047864 3 27 1.7771896 1 62 0.2136951 4 28 2.6146187 1 63 0.7014978 4 29 2.8094618 1 64 0.9682382 4 30 3.6091184 1 65 1.0882609 4 31 3.6343680 1 66 1.7771441 4 32 3.7068886 1 67 2.2860855 4 33 4.0622189 1 68 3.5175265 4 34 0.0859453 2 69 3.9345822 4 35 0.2044148 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.6300 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 281053 PPHH 53658 PHPH 30087 PHHH 11592 HHHH 699 TOTAL 377089 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662289363037 a.u. E2(AA) = -0.072103291891 a.u. E2(AB) = -0.369922865598 a.u. E2(TOT) = -0.514129449379 a.u. Total MP2 energy = -188.176418812417 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05222 [ 10 10 15 15]-0.05222 [ 6 6 35 35]-0.04535 [ 5 5 15 15]-0.04535 [ 11 10 35 15]-0.04429 [ 10 11 15 35]-0.04429 [ 6 5 35 15]-0.03495 [ 5 6 15 35]-0.03495 [ 11 9 35 19]-0.02294 [ 9 11 19 35]-0.02294 [ 10 9 15 19]-0.02294 [ 9 10 19 15]-0.02294 [ 11 11 36 35]-0.02225 [ 11 11 35 36]-0.02225 [ 10 10 15 17]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3298492111. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05222 [ 10 10 15 15]-0.05222 [ 6 6 35 35]-0.04535 [ 5 5 15 15]-0.04535 [ 11 10 35 15]-0.04429 [ 10 11 15 35]-0.04429 [ 6 5 35 15]-0.03495 [ 5 6 15 35]-0.03495 [ 11 9 35 19]-0.02294 [ 9 11 19 35]-0.02294 [ 10 9 15 19]-0.02294 [ 9 10 19 15]-0.02294 [ 11 11 36 35]-0.02225 [ 11 11 35 36]-0.02225 [ 10 10 15 17]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3298492111. ----------------------------------------------------------------------------- The total correlation energy is -0.514129449379 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003394518 0.0400200766 6 35 T2 AB 0.0000004678 0.0107002337 10 11 15 35 ------------------------------------------------------------------- The total correlation energy is -0.489046279242 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40020077E-01. Largest element of DIIS residual : 0.40020077E-01. CPU: This iteration required 1.7 seconds. Iteration Nr. 2 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000561219-0.0054545775 6 35 T2 AB 0.0000002979-0.0095479848 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509717477904 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.95479848E-02. Largest element of DIIS residual : -0.51948394E-02. CPU: This iteration required 1.5 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000454428 0.0056075575 6 35 T2 AB 0.0000000673-0.0010446343 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.506919667736 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56075575E-02. Largest element of DIIS residual : 0.24031090E-02. CPU: This iteration required 1.5 seconds. Iteration Nr. 4 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000055976 0.0004997390 6 35 T2 AB 0.0000000167-0.0005237526 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508930659741 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52375264E-03. Largest element of DIIS residual : -0.35620404E-03. CPU: This iteration required 1.5 seconds. Iteration Nr. 5 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000023606 0.0002086371 6 35 T2 AB 0.0000000053-0.0001758859 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509096071948 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20863708E-03. Largest element of DIIS residual : 0.12967573E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04477 [ 5 15 ] 0.04477 [ 4 19 ] 0.01209 [ 5 17 ] 0.01196 [ 6 36 ] 0.01196 [ 11 66 ]-0.01045 [ 10 55 ]-0.01045 [ 9 48 ] 0.00963 [ 6 38 ] 0.00838 [ 5 20 ]-0.00838 [ 6 34 ]-0.00750 [ 5 13 ]-0.00750 [ 4 14 ]-0.00743 [ 9 45 ]-0.00734 [ 5 27 ] 0.00717 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0745302413. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05311 [ 10 10 15 15]-0.05311 [ 6 6 35 35]-0.04667 [ 5 5 15 15]-0.04667 [ 11 10 35 15]-0.04050 [ 10 11 15 35]-0.04050 [ 6 5 35 15]-0.02997 [ 5 6 15 35]-0.02997 [ 11 11 36 35]-0.02465 [ 11 11 35 36]-0.02465 [ 10 10 17 15]-0.02465 [ 10 10 15 17]-0.02465 [ 4 4 35 35]-0.02114 [ 4 4 15 15]-0.02114 [ 11 9 35 19]-0.02062 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3450762522. ----------------------------------------------------------------------------- CPU: This iteration required 1.5 seconds. Iteration Nr. 6 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005573-0.0000539250 4 19 T2 AB 0.0000000014-0.0000335332 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509101314043 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53924955E-04. Largest element of DIIS residual : -0.34401941E-04. CPU: This iteration required 1.3 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001727-0.0000163707 4 19 T2 AB 0.0000000005 0.0000134786 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509101161031 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16370692E-04. Largest element of DIIS residual : 0.11131361E-04. CPU: This iteration required 1.3 seconds. Iteration Nr. 8 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000625-0.0000057210 4 16 T2 AB 0.0000000002 0.0000035598 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509100265273 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.57210369E-05. Largest element of DIIS residual : 0.22746547E-05. CPU: This iteration required 1.1 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000155-0.0000011673 4 16 T2 AB 0.0000000000 0.0000009338 6 5 15 35 ------------------------------------------------------------------- The total correlation energy is -0.509099754774 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11673467E-05. Largest element of DIIS residual : 0.11379488E-05. CPU: This iteration required 0.9 seconds. Iteration Nr. 10 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000050 0.0000006378 4 12 T2 AB 0.0000000000-0.0000002982 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509100270664 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63780263E-06. Largest element of DIIS residual : 0.33873254E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04485 [ 5 15 ] 0.04485 [ 5 17 ] 0.01199 [ 6 36 ] 0.01199 [ 4 19 ] 0.01198 [ 11 66 ]-0.01044 [ 10 55 ]-0.01044 [ 9 48 ] 0.00961 [ 6 38 ] 0.00839 [ 5 20 ]-0.00839 [ 6 34 ]-0.00752 [ 5 13 ]-0.00752 [ 4 14 ]-0.00740 [ 9 45 ]-0.00733 [ 5 27 ] 0.00716 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0746099306. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05319 [ 10 10 15 15]-0.05319 [ 6 6 35 35]-0.04662 [ 5 5 15 15]-0.04662 [ 11 10 35 15]-0.04052 [ 10 11 15 35]-0.04052 [ 6 5 35 15]-0.02996 [ 5 6 15 35]-0.02996 [ 11 11 36 35]-0.02468 [ 11 11 35 36]-0.02468 [ 10 10 17 15]-0.02468 [ 10 10 15 17]-0.02468 [ 4 4 35 35]-0.02112 [ 4 4 15 15]-0.02112 [ 11 9 35 19]-0.02061 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3450723790. ----------------------------------------------------------------------------- CPU: This iteration required 2.1 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000002277 6 35 T2 AB 0.0000000000-0.0000000625 10 11 35 15 ------------------------------------------------------------------- The total correlation energy is -0.509100264403 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22769389E-06. Largest element of DIIS residual : 0.12488005E-06. CPU: This iteration required 1.1 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000007 0.0000000947 4 12 T2 AB 0.0000000000-0.0000000503 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509100320291 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.94713418E-07. Largest element of DIIS residual : 0.37196129E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509100321573 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5141294493792575 -188.176418812417 DIIS 1 -0.4890462792415554 -188.151335642279 DIIS 2 -0.5097174779041028 -188.172006840941 DIIS 3 -0.5069196677364145 -188.169209030774 DIIS 4 -0.5089306597411978 -188.171220022778 DIIS 5 -0.5090960719477348 -188.171385434985 DIIS 6 -0.5091013140432058 -188.171390677080 DIIS 7 -0.5091011610309512 -188.171390524068 DIIS 8 -0.5091002652733005 -188.171389628311 DIIS 9 -0.5090997547738592 -188.171389117811 DIIS 10 -0.5091002706637130 -188.171389633701 DIIS 11 -0.5091002644033569 -188.171389627441 DIIS 12 -0.5091003215730671 -188.171389684610 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171389684610 -------------------------------------------------------------------------------- CCSD(T) energy -188.192578410971 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 46.3400 seconds. 7.00 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509796262078 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544270105624 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28223785E-01. Largest element of DIIS residual : -0.28223785E-01. The total correlation energy is -0.529807708176 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11247158E-01. Largest element of DIIS residual : -0.14482535E-02. The total correlation energy is -0.534217959071 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.75375346E-03. Largest element of DIIS residual : -0.39269636E-03. The total correlation energy is -0.534005639377 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17082244E-03. Largest element of DIIS residual : -0.14132208E-03. The total correlation energy is -0.534011250098 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53053478E-04. Largest element of DIIS residual : 0.37874433E-04. The total correlation energy is -0.534020893262 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22797898E-04. Largest element of DIIS residual : -0.14454680E-04. The total correlation energy is -0.534023460507 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52858101E-05. Largest element of DIIS residual : 0.33874078E-05. The total correlation energy is -0.534023677515 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26106326E-05. Largest element of DIIS residual : -0.13458016E-05. The total correlation energy is -0.534023907416 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48195720E-06. Largest element of DIIS residual : -0.43636673E-06. The total correlation energy is -0.534023756899 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21878005E-06. Largest element of DIIS residual : -0.11041253E-06. The total correlation energy is -0.534023786039 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.64598744E-07. Largest element of DIIS residual : -0.31160077E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534023770115 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5097962620775067 -188.172085625115 DIIS 1 -0.5442701056237903 -188.206559468661 DIIS 2 -0.5298077081757938 -188.192097071213 DIIS 3 -0.5342179590714236 -188.196507322109 DIIS 4 -0.5340056393772894 -188.196295002415 DIIS 5 -0.5340112500979884 -188.196300613135 DIIS 6 -0.5340208932622675 -188.196310256300 DIIS 7 -0.5340234605066030 -188.196312823544 DIIS 8 -0.5340236775147017 -188.196313040552 DIIS 9 -0.5340239074160720 -188.196313270453 DIIS 10 -0.5340237568991072 -188.196313119936 DIIS 11 -0.5340237701147282 -188.196313133152 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 18.3200 seconds. 3.25 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0755969609 a.u. W(abef) AB contribution = 0.0840953313 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 0.119999885559082 processed 91609 ao basis integrals from 153 buffers. Total CPU time : 0.289999961853027 processed 268335 ao basis integrals from 448 buffers. Total CPU time : 9.999752044677734E-003 processed 148077 ao basis integrals from 247 buffers. Total CPU time : 3.000020980834961E-002 processed 164516 ao basis integrals from 275 buffers. The iterative expansion of D(ai) converged after 17 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98304 1.98202 1.96130 1.95815 1.95275 1.95275 1.93554 1.93554 0.07034 0.07034 0.03818 0.01739 0.01394 0.01394 0.01255 0.01097 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 5.5200 seconds. 1.00 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0800 seconds. 0.25 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0600 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0002968114 O #2 y 3.3730787231 O #2 z 0.0002968114 C #1 0.0000000000 0.0000000000 -0.0002968114 O #2 1 0.0000000000 1.6865393615 0.0001484057 O #2 2 0.0000000000 -1.6865393615 0.0001484057 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0045052926 O #2 y -67.0708198374 O #2 z -0.0045052926 C #1 0.0000000000 0.0000000000 0.0045052926 O #2 1 0.0000000000 -33.5354099187 -0.0022526463 O #2 2 0.0000000000 33.5354099187 -0.0022526463 Reorthonormalization gradient ----------------------------- C #1 z -0.0001334905 O #2 y 1.5142303553 O #2 z 0.0001334905 C #1 0.0000000000 0.0000000000 -0.0001334905 O #2 1 0.0000000000 0.7571151777 0.0000667453 O #2 2 0.0000000000 -0.7571151777 0.0000667453 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.00008338 0.00021193 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.10 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0025227691 O #2 y 35.7403354776 O #2 z 0.0025227691 C #1 0.0000000000 0.0000000000 -0.0025227691 O #2 1 0.0000000000 17.8701677388 0.0012613846 O #2 2 0.0000000000 -17.8701677388 0.0012613846 Evaluation of 2e integral derivatives required 2.12 seconds. Molecular gradient ------------------ C #1 z 0.0000215403 O #2 y 0.0572364284 O #2 z -0.0000215403 C #1 0.0000000000 0.0000000000 0.0000215403 O #2 1 0.0000000000 0.0286182142 -0.0000107701 O #2 2 0.0000000000 -0.0286182142 -0.0000107701 Molecular gradient norm 0.572E-01 Total dipole moment ------------------- au Debye z 0.00008315 0.00021134 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.2200 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192578410971 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3896056110 0.3896056110 Rotational constants (in MHz): 11680.0840144821 11680.0840144821 ******************************************************************************** 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 . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 3 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 -0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 2.197798115519595 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #3 0.000000000000000 0.000000000000000 -2.197705771553372 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.2413319874 a.u. required memory for a1 array 5022064 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 105352 integrals of symmetry type I I I I @TWOEL-I, 287676 integrals of symmetry type I J I J @TWOEL-I, 159057 integrals of symmetry type I I J J @TWOEL-I, 123264 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 675349. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 33 2 15 3 15 4 6 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**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 229070 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 7 2 2 0 Beta population by irrep: 7 2 2 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.241331987369172 0.0000000000D+00 current occupation vector 7 2 2 0 7 2 2 0 1 -173.486149635126822 0.5330286967D+01 current occupation vector 7 2 2 0 7 2 2 0 2 -169.635257452406080 0.4273481585D+02 current occupation vector 8 1 2 0 8 1 2 0 3 -182.669599570690536 0.4278565801D+02 current occupation vector 7 2 2 0 7 2 2 0 4 -181.411810315845685 0.3292883951D+02 current occupation vector 8 1 2 0 8 1 2 0 5 -184.501754970499121 0.3292905226D+02 current occupation vector 7 2 2 0 7 2 2 0 6 -185.844157377755465 0.1169146834D+01 current occupation vector 7 2 2 0 7 2 2 0 7 -186.692797625444143 0.7325274377D+00 current occupation vector 7 2 2 0 7 2 2 0 8 -187.071236416141602 0.5890352931D+00 current occupation vector 7 2 2 0 7 2 2 0 9 -187.661975926819679 0.2675519810D+00 current occupation vector 7 2 2 0 7 2 2 0 10 -187.662215657543669 0.6988902542D-02 current occupation vector 7 2 2 0 7 2 2 0 11 -187.662280838497480 0.4557110119D-02 current occupation vector 7 2 2 0 7 2 2 0 12 -187.662288916823314 0.1374436365D-02 current occupation vector 7 2 2 0 7 2 2 0 13 -187.662289291018197 0.3373567693D-03 current occupation vector 7 2 2 0 7 2 2 0 14 -187.662289338646815 0.1233034353D-03 current occupation vector 7 2 2 0 7 2 2 0 15 -187.662289340532226 0.2980779321D-04 current occupation vector 7 2 2 0 7 2 2 0 16 -187.662289340682719 0.7778732524D-05 current occupation vector 7 2 2 0 7 2 2 0 17 -187.662289340693434 0.1968231267D-05 current occupation vector 7 2 2 0 7 2 2 0 18 -187.662289340695366 0.1208837929D-05 current occupation vector 7 2 2 0 7 2 2 0 19 -187.662289340695565 0.3422045840D-06 current occupation vector 7 2 2 0 7 2 2 0 20 -187.662289340695679 0.2153627440D-06 current occupation vector 7 2 2 0 7 2 2 0 21 -187.662289340695764 0.1264353573D-06 current occupation vector 7 2 2 0 7 2 2 0 22 -187.662289340695793 0.3470604892D-07 current occupation vector 7 2 2 0 7 2 2 0 23 -187.662289340695480 0.8615025804D-08 current occupation vector 7 2 2 0 7 2 2 0 24 -187.662289340696162 0.2457728021D-08 current occupation vector 7 2 2 0 7 2 2 0 25 -187.662289340695935 0.1299417463D-08 current occupation vector 7 2 2 0 7 2 2 0 26 -187.662289340694997 0.4106894824D-09 current occupation vector 7 2 2 0 7 2 2 0 27 -187.662289340695565 0.1804881800D-09 current occupation vector 7 2 2 0 7 2 2 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662289340694940 0.4056599501D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 8 Partial 1 @PUTMOS-I, Symmetry 2 Full 3 Partial 3 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6640763819 -562.2981137060 SG+ A1 (1) 2 2 -20.6640152650 -562.2964506302 SG+ A1 (1) 3 3 -11.4783102190 -312.3407049696 SG+ A1 (1) 4 4 -1.5364843243 -41.8098646815 SG+ A1 (1) 5 5 -1.4835452469 -40.3693191283 SG+ A1 (1) 6 6 -0.8040252309 -21.8786391597 SG+ A1 (1) 7 7 -0.7458042173 -20.2943648122 SG+ A1 (1) 8 34 -0.7151789187 -19.4610080564 PI B1 (2) 9 49 -0.7151789187 -19.4610080563 PI B2 (3) 10 35 -0.5445947372 -14.8191764188 PI B1 (2) 11 50 -0.5445947371 -14.8191764185 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 8 0.0548077214 1.4913939444 SG+ A1 (1) 13 36 0.0859452568 2.3386893716 PI B1 (2) 14 51 0.0859452568 2.3386893716 PI B2 (3) 15 9 0.0928821184 2.5274509741 SG+ A1 (1) 16 10 0.1991653608 5.4195650760 SG+ A1 (1) 17 52 0.2044147944 5.5624094297 PI B2 (3) 18 37 0.2044147944 5.5624094298 PI B1 (2) 19 38 0.2136951175 5.8149398631 PI B1 (2) 20 53 0.2136951175 5.8149398631 PI B2 (3) 21 11 0.2492735378 6.7830779121 SG+ A1 (1) 22 12 0.2685996657 7.3089685962 SG+ A1 (1) 23 39 0.2990672957 8.1380349725 PI B1 (2) 24 54 0.2990672958 8.1380349726 PI B2 (3) 25 13 0.3667973492 9.9810634537 SG+ A1 (1) 26 64 0.4032754178 10.9736821793 DE A2 (4) 27 14 0.4032754178 10.9736821793 DE A1 (1) 28 15 0.5001806998 13.6106090017 SG+ A1 (1) 29 40 0.7014978206 19.0887264438 PI B1 (2) 30 55 0.7014978206 19.0887264438 PI B2 (3) 31 56 0.7243859340 19.7115436845 PI B2 (3) 32 41 0.7243859340 19.7115436845 PI B1 (2) 33 16 0.7268584847 19.7788252084 SG+ A1 (1) 34 17 0.7873563213 21.4250550613 SG+ A1 (1) 35 18 0.9474729192 25.7820492635 SG+ A1 (1) 36 65 0.9682382144 26.3471016808 DE A2 (4) 37 19 0.9682382144 26.3471016808 DE A1 (1) 38 57 1.0882608710 29.6130842569 PI B2 (3) 39 42 1.0882608710 29.6130842569 PI B1 (2) 40 20 1.1054492342 30.0808034054 SG+ A1 (1) 41 66 1.1651542446 31.7054593587 DE A2 (4) 42 21 1.1651542446 31.7054593587 DE A1 (1) 43 43 1.3129853029 35.7281470260 PI B1 (2) 44 58 1.3129853029 35.7281470261 PI B2 (3) 45 22 1.3236672360 36.0188172083 SG+ A1 (1) 46 23 1.5851390462 43.1338269930 SG+ A1 (1) 47 67 1.6184847229 44.0412090006 DE A2 (4) 48 24 1.6184847229 44.0412090006 DE A1 (1) 49 44 1.7771342103 48.3582810966 PI B1 (2) 50 59 1.7771342104 48.3582810968 PI B2 (3) 51 60 1.7771994905 48.3600574601 PI B2 (3) 52 45 1.7771994905 48.3600574601 PI B1 (2) 53 25 1.9102979328 51.9818502582 SG+ A1 (1) 54 46 2.2860855517 62.2075513917 PI B1 (2) 55 61 2.2860855517 62.2075513917 PI B2 (3) 56 26 2.6146187665 71.1473947961 SG+ A1 (1) 57 27 2.7585500796 75.0639650025 SG+ A1 (1) 58 28 2.8094620391 76.4493498724 SG+ A1 (1) 59 29 3.5175265373 95.7167647009 DE A1 (1) 60 68 3.5175265373 95.7167647009 DE A2 (4) 61 62 3.6091184761 98.2091081048 PI B2 (3) 62 47 3.6091184761 98.2091081048 PI B1 (2) 63 30 3.6343679627 98.8961815734 DE A1 (1) 64 69 3.6343679627 98.8961815734 DE A2 (4) 65 31 3.7068886146 100.8695688675 SG+ A1 (1) 66 48 3.9345822217 107.0654270054 PI B1 (2) 67 63 3.9345822217 107.0654270055 PI B2 (3) 68 32 4.0622188903 110.5385973836 SG+ A1 (1) 69 33 4.2047865155 114.4180597537 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5400 seconds. 0.50 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 105352 AO integrals were read. 101862 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 159057 AO integrals were read. 82502 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 287676 AO integrals were read. 151406 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 123264 AO integrals were read. 54552 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6640764 1 36 4.0622189 1 2 -20.6640153 1 37 4.2047865 1 3 -11.4783102 1 38 0.0859453 2 4 -1.5364843 1 39 0.2044148 2 5 -1.4835452 1 40 0.2136951 2 6 -0.8040252 1 41 0.2990673 2 7 -0.7458042 1 42 0.7014978 2 8 -0.7151789 2 43 0.7243859 2 9 -0.5445947 2 44 1.0882609 2 10 -0.7151789 3 45 1.3129853 2 11 -0.5445947 3 46 1.7771342 2 12 0.0548077 1 47 1.7771995 2 13 0.0928821 1 48 2.2860856 2 14 0.1991654 1 49 3.6091185 2 15 0.2492735 1 50 3.9345822 2 16 0.2685997 1 51 0.0859453 3 17 0.3667973 1 52 0.2044148 3 18 0.4032754 1 53 0.2136951 3 19 0.5001807 1 54 0.2990673 3 20 0.7268585 1 55 0.7014978 3 21 0.7873563 1 56 0.7243859 3 22 0.9474729 1 57 1.0882609 3 23 0.9682382 1 58 1.3129853 3 24 1.1054492 1 59 1.7771342 3 25 1.1651542 1 60 1.7771995 3 26 1.3236672 1 61 2.2860856 3 27 1.5851390 1 62 3.6091185 3 28 1.6184847 1 63 3.9345822 3 29 1.9102979 1 64 0.4032754 4 30 2.6146188 1 65 0.9682382 4 31 2.7585501 1 66 1.1651542 4 32 2.8094620 1 67 1.6184847 4 33 3.5175265 1 68 3.5175265 4 34 3.6343680 1 69 3.6343680 4 35 3.7068886 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.6200 seconds. 0.25 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 288974 PPHH 56110 PHPH 31758 PHHH 12665 HHHH 815 TOTAL 390322 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662289340695 a.u. E2(AA) = -0.072103290934 a.u. E2(AB) = -0.369922861627 a.u. E2(TOT) = -0.514129443494 a.u. Total MP2 energy = -188.176418784189 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05222 [ 9 9 39 39]-0.05222 [ 10 10 52 52]-0.04535 [ 8 8 39 39]-0.04535 [ 11 9 52 39]-0.04429 [ 9 11 39 52]-0.04429 [ 10 8 52 39]-0.03495 [ 8 10 39 52]-0.03495 [ 11 7 52 19]-0.02294 [ 7 11 19 52]-0.02294 [ 9 7 39 19]-0.02294 [ 7 9 19 39]-0.02294 [ 11 11 54 52]-0.02225 [ 11 11 52 54]-0.02225 [ 9 9 41 39]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3298492074. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.25 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05222 [ 9 9 39 39]-0.05222 [ 10 10 52 52]-0.04535 [ 8 8 39 39]-0.04535 [ 11 9 52 39]-0.04429 [ 9 11 39 52]-0.04429 [ 10 8 52 39]-0.03495 [ 8 10 39 52]-0.03495 [ 11 7 52 19]-0.02294 [ 7 11 19 52]-0.02294 [ 9 7 39 19]-0.02294 [ 7 9 19 39]-0.02294 [ 11 11 54 52]-0.02225 [ 11 11 52 54]-0.02225 [ 9 9 41 39]-0.02225 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3298492074. ----------------------------------------------------------------------------- The total correlation energy is -0.514129443494 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002857778 0.0400200563 8 39 T2 AB 0.0000004470 0.0107002693 9 11 39 52 ------------------------------------------------------------------- The total correlation energy is -0.489046276167 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40020056E-01. Largest element of DIIS residual : 0.40020056E-01. CPU: This iteration required 1.5 seconds. Iteration Nr. 2 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000472479-0.0054545738 10 52 T2 AB 0.0000002846-0.0095479803 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509717473799 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.95479803E-02. Largest element of DIIS residual : -0.51948370E-02. CPU: This iteration required 1.5 seconds. Iteration Nr. 3 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000382574 0.0056075544 8 39 T2 AB 0.0000000644-0.0010446336 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.506919663901 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56075544E-02. Largest element of DIIS residual : 0.24031067E-02. CPU: This iteration required 1.7 seconds. Iteration Nr. 4 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000047125 0.0004997397 8 39 T2 AB 0.0000000159-0.0005237526 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.508930655730 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52375259E-03. Largest element of DIIS residual : -0.35620315E-03. CPU: This iteration required 1.4 seconds. Iteration Nr. 5 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019874 0.0002086366 8 39 T2 AB 0.0000000051-0.0001758859 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.509096068178 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20863656E-03. Largest element of DIIS residual : 0.12967572E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 39 ] 0.04477 [ 10 52 ] 0.04477 [ 6 19 ] 0.01209 [ 8 41 ] 0.01196 [ 10 54 ] 0.01196 [ 7 17 ]-0.00963 [ 11 59 ] 0.00962 [ 9 46 ] 0.00962 [ 8 43 ] 0.00838 [ 10 56 ] 0.00838 [ 8 38 ]-0.00750 [ 10 51 ]-0.00750 [ 6 14 ]-0.00743 [ 7 13 ]-0.00734 [ 10 60 ] 0.00661 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0745302409. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05311 [ 9 9 39 39]-0.05311 [ 10 10 52 52]-0.04667 [ 8 8 39 39]-0.04667 [ 11 9 52 39]-0.04050 [ 9 11 39 52]-0.04050 [ 10 8 52 39]-0.02997 [ 8 10 39 52]-0.02997 [ 11 11 54 52]-0.02465 [ 11 11 52 54]-0.02465 [ 9 9 41 39]-0.02465 [ 9 9 39 41]-0.02465 [ 6 6 39 39]-0.02114 [ 6 6 52 52]-0.02114 [ 11 7 52 19]-0.02062 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3450762492. ----------------------------------------------------------------------------- CPU: This iteration required 1.2 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004692-0.0000539250 6 19 T2 AB 0.0000000013-0.0000335337 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.509101310237 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53924951E-04. Largest element of DIIS residual : -0.34402109E-04. CPU: This iteration required 2.0 seconds. Iteration Nr. 7 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001454-0.0000163711 6 19 T2 AB 0.0000000005 0.0000134787 10 10 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509101157318 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16371142E-04. Largest element of DIIS residual : 0.11129620E-04. CPU: This iteration required 1.4 seconds. Iteration Nr. 8 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000527-0.0000057211 6 15 T2 AB 0.0000000002 0.0000035601 8 8 39 39 ------------------------------------------------------------------- The total correlation energy is -0.509100261663 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.57210688E-05. Largest element of DIIS residual : 0.22737243E-05. CPU: This iteration required 1.0 seconds. Iteration Nr. 9 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000131-0.0000011677 6 15 T2 AB 0.0000000000 0.0000009339 10 8 39 52 ------------------------------------------------------------------- The total correlation energy is -0.509099750962 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11677086E-05. Largest element of DIIS residual : 0.11392472E-05. CPU: This iteration required 1.9 seconds. Iteration Nr. 10 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000042 0.0000006375 6 12 T2 AB 0.0000000000-0.0000002983 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.509100266590 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63747029E-06. Largest element of DIIS residual : 0.33816956E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 39 ] 0.04485 [ 10 52 ] 0.04485 [ 8 41 ] 0.01199 [ 10 54 ] 0.01199 [ 6 19 ] 0.01198 [ 11 59 ] 0.00962 [ 9 46 ] 0.00962 [ 7 17 ]-0.00961 [ 8 43 ] 0.00839 [ 10 56 ] 0.00839 [ 8 38 ]-0.00752 [ 10 51 ]-0.00752 [ 6 14 ]-0.00740 [ 7 13 ]-0.00733 [ 10 60 ] 0.00660 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0746099320. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05319 [ 9 9 39 39]-0.05319 [ 10 10 52 52]-0.04662 [ 8 8 39 39]-0.04662 [ 11 9 52 39]-0.04052 [ 9 11 39 52]-0.04052 [ 10 8 52 39]-0.02996 [ 8 10 39 52]-0.02996 [ 11 11 54 52]-0.02468 [ 11 11 52 54]-0.02468 [ 9 9 41 39]-0.02468 [ 9 9 39 41]-0.02468 [ 6 6 39 39]-0.02112 [ 6 6 52 52]-0.02112 [ 11 7 52 19]-0.02061 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3450723760. ----------------------------------------------------------------------------- CPU: This iteration required 1.4 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019 0.0000002276 10 52 T2 AB 0.0000000000-0.0000000625 11 9 39 52 ------------------------------------------------------------------- The total correlation energy is -0.509100260689 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22755518E-06. Largest element of DIIS residual : 0.12417483E-06. CPU: This iteration required 0.9 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006 0.0000000946 6 12 T2 AB 0.0000000000-0.0000000502 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509100316377 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.94633650E-07. Largest element of DIIS residual : 0.37073017E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509100317626 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5141294434943486 -188.176418784189 DIIS 1 -0.4890462761667461 -188.151335616862 DIIS 2 -0.5097174737993232 -188.172006814494 DIIS 3 -0.5069196639007234 -188.169209004596 DIIS 4 -0.5089306557302306 -188.171219996425 DIIS 5 -0.5090960681781650 -188.171385408873 DIIS 6 -0.5091013102368876 -188.171390650932 DIIS 7 -0.5091011573180164 -188.171390498013 DIIS 8 -0.5091002616631303 -188.171389602358 DIIS 9 -0.5090997509616330 -188.171389091657 DIIS 10 -0.5091002665899853 -188.171389607285 DIIS 11 -0.5091002606888980 -188.171389601384 DIIS 12 -0.5091003176260073 -188.171389658321 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171389658321 -------------------------------------------------------------------------------- CCSD(T) energy -188.192578383964 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 52.7700 seconds. 7.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509796258389 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544270099950 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28223770E-01. Largest element of DIIS residual : -0.28223770E-01. The total correlation energy is -0.529807703545 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11247152E-01. Largest element of DIIS residual : -0.14482534E-02. The total correlation energy is -0.534217954161 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.75375264E-03. Largest element of DIIS residual : -0.39269710E-03. The total correlation energy is -0.534005634593 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17082233E-03. Largest element of DIIS residual : -0.14132188E-03. The total correlation energy is -0.534011245207 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53053668E-04. Largest element of DIIS residual : 0.37874420E-04. The total correlation energy is -0.534020888398 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22797887E-04. Largest element of DIIS residual : -0.14454631E-04. The total correlation energy is -0.534023455595 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52861409E-05. Largest element of DIIS residual : 0.33879550E-05. The total correlation energy is -0.534023672602 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26106455E-05. Largest element of DIIS residual : -0.13457517E-05. The total correlation energy is -0.534023902598 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48232862E-06. Largest element of DIIS residual : -0.43623179E-06. The total correlation energy is -0.534023752107 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21874575E-06. Largest element of DIIS residual : -0.11033151E-06. The total correlation energy is -0.534023781148 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.64453178E-07. Largest element of DIIS residual : -0.31285763E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534023765209 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5097962583886936 -188.172085599084 DIIS 1 -0.5442700999503057 -188.206559440645 DIIS 2 -0.5298077035447788 -188.192097044240 DIIS 3 -0.5342179541614189 -188.196507294856 DIIS 4 -0.5340056345925807 -188.196294975288 DIIS 5 -0.5340112452068356 -188.196300585902 DIIS 6 -0.5340208883980204 -188.196310229093 DIIS 7 -0.5340234555950922 -188.196312796290 DIIS 8 -0.5340236726021389 -188.196313013297 DIIS 9 -0.5340239025979201 -188.196313243293 DIIS 10 -0.5340237521068284 -188.196313092802 DIIS 11 -0.5340237652087175 -188.196313105904 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 20.4100 seconds. 3.50 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0755969603 a.u. W(abef) AB contribution = 0.0840953303 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 0.160000085830688 processed 105352 ao basis integrals from 176 buffers. Total CPU time : 7.999992370605469E-002 processed 287676 ao basis integrals from 480 buffers. Total CPU time : 1.999998092651367E-002 processed 159057 ao basis integrals from 266 buffers. Total CPU time : 9.999990463256836E-003 processed 123264 ao basis integrals from 206 buffers. The iterative expansion of D(ai) converged after 18 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98304 1.98202 1.96130 1.95815 1.95275 1.95275 1.93554 1.93554 0.07034 0.07034 0.03818 0.01739 0.01394 0.01394 0.01255 0.01097 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 3.8600 seconds. 0.75 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.1100 seconds. 0.25 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0007534955 O #2 z -1.6861613730 O #3 z 1.6869148685 C #1 0.0000000000 0.0000000000 -0.0007534955 O #2 0.0000000000 0.0000000000 -1.6861613730 O #3 0.0000000000 0.0000000000 1.6869148685 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0070609262 O #2 z 33.5318751455 O #3 z -33.5389360717 C #1 0.0000000000 0.0000000000 0.0070609262 O #2 0.0000000000 0.0000000000 33.5318751455 O #3 0.0000000000 0.0000000000 -33.5389360717 Reorthonormalization gradient ----------------------------- C #1 z -0.0002368319 O #2 z -0.7569975864 O #3 z 0.7572344183 C #1 0.0000000000 0.0000000000 -0.0002368319 O #2 0.0000000000 0.0000000000 -0.7569975864 O #3 0.0000000000 0.0000000000 0.7572344183 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.00041277 -0.00104917 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.12 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0033480994 O #2 z -17.8684896338 O #3 z 17.8718377332 C #1 0.0000000000 0.0000000000 -0.0033480994 O #2 0.0000000000 0.0000000000 -17.8684896338 O #3 0.0000000000 0.0000000000 17.8718377332 Evaluation of 2e integral derivatives required 2.04 seconds. Molecular gradient ------------------ C #1 z -0.0003388632 O #2 z -0.0284488866 O #3 z 0.0287877498 C #1 0.0000000000 0.0000000000 -0.0003388632 O #2 0.0000000000 0.0000000000 -0.0284488866 O #3 0.0000000000 0.0000000000 0.0287877498 Molecular gradient norm 0.405E-01 Total dipole moment ------------------- au Debye z -0.00041254 -0.00104857 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.1600 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192578383964 there are 0 more gradients Vibrational frequencies (cm-1) : 1 1382.54959 0.00000 Vibrational frequencies (cm-1) : 1 620.77476 26.95844 Vibrational frequencies (cm-1) : 1 2462.18484 663.64628 @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3896056117 0.3896056117 Rotational constants (in MHz): 11680.0840333801 11680.0840333801 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** @GEOPT-W, Archive file not created for single-point calculation. masses used (in AMU) in vibrational analysis: 12.000000000 15.994914630 15.994914630 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- SGu- 877.9093 107.8338 VIBRATION SGg+ 1382.5515 0.0000 VIBRATION SGu- 2462.1882 663.6463 VIBRATION ---------------------------------------------------------------- Normal Coordinates SGu- SGg+ SGu- 877.91 1382.55 2462.19 VIBRATION VIBRATION VIBRATION C 0.852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8528 O -0.369 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 -0.3693 O -0.369 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 -0.3693 ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q7 SGu- 0.332586 0.000000 0.000000 Q8 SGg+ 0.000000 0.000000 0.000000 Q9 SGu- 0.000000 0.000000 0.825079 ---------------------------------------------------------------- --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 -.805058E-12 -.268538E-16 R5 0.161012E-11 0.537077E-16 SI 0.100000E+81 A-reduced centrifugal distortion parameters DJ 0.371044E-02 0.123767E-06 DK 0.371044E-02 0.123767E-06 DJK -.742088E-02 -.247534E-06 DELJ 0.371044E-02 0.123767E-06 DELK 0.371044E-02 0.123767E-06 DELJK -.742088E-02 -.247534E-06 delJ 0.322023E-11 0.107415E-15 delK 0.322023E+69 0.107415E+65 S-reduced centrifugal distortion parameters DJ 0.371044E-02 0.123767E-06 DK 0.371044E-02 0.123767E-06 DJK -.742088E-02 -.247534E-06 D1 -.322023E-11 -.107415E-15 D2 -.805058E-12 -.268538E-16 ------------------------------------------------------------ null vector returned from NORMAL Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000 5 0.0000 6 0.0000 7 877.9093 8 1382.5515 9 2462.1882 Zero-point vibrational energy: 6.7514 kcal/mol = 28.2477 kJ/mol. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xcubic @GETMEM-I, Allocated 1907 MB of main memory. @GETREC: requested length of vector SVAVA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOB is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVB is longer than actual Actual -- 4 Requested -- 8 back linear flag is set to 1 Analysis of normal coordenate 1: Mode is not totally symmetric, but + and - distinct. Analysis of normal coordenate 2: Mode is not totally symmetric, but + and - distinct. Analysis of normal coordenate 3: Mode is not totally symmetric, but + and - distinct. Analysis of normal coordenate 4: Mode is not totally symmetric. Analysis of normal coordenate 5: Mode is not totally symmetric, but + and - distinct. Analysis of normal coordenate 6: Mode is not totally symmetric, but + and - distinct. Analysis of normal coordenate 7: Mode is not totally symmetric. Analysis of normal coordenate 8: Mode is totally symmetric. Analysis of normal coordenate 9: Mode is not totally symmetric. Coordinate 8 is a Genuine Vibration Choosing displaced geometries for anharmonic force constant calculation. The molecule is linear. *Analyzing normal coordinate 6. *Analyzing normal coordinate 7. *Analyzing normal coordinate 8. This totally symmetric coordinate will be used. [ 8] *Analyzing normal coordinate 9. Equilibrium Cartesian Coordinates 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -2.197751943536483 0.000000000000000 0.000000000000000 2.197751943536483 Summary of displaced coordinates used in calculation Normal coordinate 8, positive displacement: -1 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -2.195143175278100 0.000000000000000 0.000000000000000 2.195143175278100 Normal coordinate 8, negative displacement: -1 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -2.200360711794866 0.000000000000000 0.000000000000000 2.200360711794866 [ 1] 0.0000000000 [ 2] 0.0000000000 [ 3] 0.0000000000 [ 4] 0.0000000000 [ 5] 0.0000000000 [ 6]-2.1951431753 [ 7] 0.0000000000 [ 8] 0.0000000000 [ 9] 2.1951431753 [ 10] 0.0000000000 [ 11] 0.0000000000 [ 12] 0.0000000000 [ 13] 0.0000000000 [ 14] 0.0000000000 [ 15]-2.2003607118 [ 16] 0.0000000000 [ 17] 0.0000000000 [ 18] 2.2003607118 @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcubic finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905321979 0.3905321979 Rotational constants (in MHz): 11707.8623932538 11707.8623932538 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. @CHRTABLE-I, There are 14 unique irreducible representations. @CHRTABLE-I, There are 8 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1g 1.00 1.00 0.00 0.00 2 A1u 0.00 0.00 0.00 0.00 3 A2g 0.00 0.00 0.00 0.00 4 E1g 1.00 0.00 0.00 1.00 5 E1u 2.00 1.00 1.00 0.00 6 E2u 0.00 0.00 0.00 0.00 7 E2g 0.00 0.00 0.00 0.00 8 E3g 0.00 0.00 0.00 0.00 9 E3u 0.00 0.00 0.00 0.00 10 B1u 0.00 0.00 0.00 0.00 11 B2g 0.00 0.00 0.00 0.00 12 B2u 0.00 0.00 0.00 0.00 13 B1g 0.00 0.00 0.00 0.00 14 A2u 2.00 1.00 1.00 0.00 Total number of calculations required : 4 Number of single-point energy calculations : 0 Number of energy gradient calculations : 4 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905007449 0.3905007449 Rotational constants (in MHz): 11706.9194565034 11706.9194565034 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.195231577675581 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.3081991448 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 16091 integrals of symmetry type I I I I @TWOEL-I, 100347 integrals of symmetry type I J I J @TWOEL-I, 60279 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345489. @MOLECU-I, Two electron integrals required 0.19000 seconds. @CHECKOUT-I, Total execution time : 0.2000 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.308199144772097 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.418164279415265 0.5439396165D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.500945980753272 0.4291300193D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 3 -182.684691026432233 0.4296452454D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.436541123234576 0.3305785270D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 5 -184.530075001250225 0.3305807030D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.876102363706110 0.7338569399D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.714042071447125 0.6901689007D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.089780807647713 0.5292521299D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.662283672226522 0.2633412679D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.662498555036109 0.3550509962D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662535191945750 0.1261125469D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662536135886683 0.4703471832D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662536255354183 0.1963801475D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662536264137827 0.5930406267D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662536264458197 0.1195637768D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662536264460073 0.4408588203D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662536264459987 0.9273240159D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662536264460272 0.3629323964D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662536264459987 0.7327310758D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662536264460442 0.2033157087D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662536264460044 0.2246906550D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662536264460471 0.5136091552D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6637203972 -562.2884268686 SGu+ B1u (5) 2 1 -20.6636908829 -562.2876237426 SGg+ Ag (1) 3 2 -11.4776417773 -312.3225157465 SGg+ Ag (1) 4 3 -1.5372284932 -41.8301145465 SGg+ Ag (1) 5 41 -1.4842806205 -40.3893296613 SGu+ B1u (5) 6 4 -0.8038674895 -21.8743467957 SGg+ Ag (1) 7 42 -0.7460409604 -20.3008069178 SGu+ B1u (5) 8 20 -0.7157533244 -19.4766384296 PIu B2u (2) 9 28 -0.7157533244 -19.4766384294 PIu B3u (3) 10 54 -0.5446601660 -14.8209568288 PIg B3g (6) 11 61 -0.5446601660 -14.8209568288 PIg B2g (7) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0548499656 1.4925434670 SGg+ Ag (1) 13 21 0.0859174765 2.3379334311 PIu B2u (2) 14 29 0.0859174765 2.3379334311 PIu B3u (3) 15 43 0.0928771018 2.5273144650 SGu+ B1u (5) 16 6 0.1991847704 5.4200932384 SGg+ Ag (1) 17 22 0.2053818103 5.5887232688 PIu B2u (2) 18 30 0.2053818103 5.5887232688 PIu B3u (3) 19 55 0.2136726729 5.8143291137 PIg B3g (6) 20 62 0.2136726729 5.8143291138 PIg B2g (7) 21 7 0.2495559043 6.7907614968 SGg+ Ag (1) 22 44 0.2686543068 7.3104554577 SGu+ B1u (5) 23 23 0.2991042550 8.1390406854 PIu B2u (2) 24 31 0.2991042550 8.1390406854 PIu B3u (3) 25 45 0.3667782517 9.9805437828 SGu+ B1u (5) 26 8 0.4033020459 10.9744067655 DEg Ag (1) 27 36 0.4033020459 10.9744067655 DEg B1g (4) 28 9 0.5012165560 13.6387960815 SGg+ Ag (1) 29 56 0.7015506560 19.0901641703 PIg B3g (6) 30 63 0.7015506560 19.0901641703 PIg B2g (7) 31 24 0.7243672095 19.7110341646 PIu B2u (2) 32 32 0.7243672095 19.7110341647 PIu B3u (3) 33 10 0.7273275253 19.7915884541 SGg+ Ag (1) 34 46 0.7874483962 21.4275605469 SGu+ B1u (5) 35 11 0.9475856984 25.7851181418 SGg+ Ag (1) 36 68 0.9684127324 26.3518505576 DEu Au (8) 37 47 0.9684127324 26.3518505576 DEu B1u (5) 38 57 1.0887581810 29.6266167491 PIg B3g (6) 39 64 1.0887581810 29.6266167491 PIg B2g (7) 40 48 1.1076191441 30.1398496560 SGu+ B1u (5) 41 12 1.1652935691 31.7092505708 DEg Ag (1) 42 37 1.1652935691 31.7092505708 DEg B1g (4) 43 25 1.3134223974 35.7400409726 PIu B2u (2) 44 33 1.3134223974 35.7400409726 PIu B3u (3) 45 13 1.3235765449 36.0163493787 SGg+ Ag (1) 46 49 1.5869880900 43.1841420349 SGu+ B1u (5) 47 38 1.6190459967 44.0564820388 DEg B1g (4) 48 14 1.6190459967 44.0564820388 DEg Ag (1) 49 58 1.7782314353 48.3881381063 PIg B3g (6) 50 65 1.7782314353 48.3881381064 PIg B2g (7) 51 26 1.7784042661 48.3928410711 PIu B2u (2) 52 34 1.7784042661 48.3928410711 PIu B3u (3) 53 50 1.9114570505 52.0133914561 SGu+ B1u (5) 54 59 2.2862152595 62.2110809212 PIg B3g (6) 55 66 2.2862152595 62.2110809212 PIg B2g (7) 56 15 2.6174551420 71.2245765002 SGg+ Ag (1) 57 51 2.7578276936 75.0443078787 SGu+ B1u (5) 58 16 2.8112273858 76.4973873992 SGg+ Ag (1) 59 69 3.5175416246 95.7171752477 DEu Au (8) 60 52 3.5175416246 95.7171752477 DEu B1u (5) 61 27 3.6087003531 98.1977303981 PIu B2u (2) 62 35 3.6087003531 98.1977303981 PIu B3u (3) 63 17 3.6345961519 98.9023909197 DEg Ag (1) 64 39 3.6345961519 98.9023909197 DEg B1g (4) 65 18 3.7175966321 101.1609488414 SGg+ Ag (1) 66 67 3.9372993786 107.1393646047 PIg B2g (7) 67 60 3.9372993786 107.1393646047 PIg B3g (6) 68 19 4.0617714075 110.5264207581 SGg+ Ag (1) 69 53 4.2081270938 114.5089615120 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.4000 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16091 AO integrals were read. 15014 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60279 AO integrals were read. 35821 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100347 AO integrals were read. 62227 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82253 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6636909 1 36 0.2991043 3 2 -11.4776418 1 37 0.7243672 3 3 -1.5372285 1 38 1.3134224 3 4 -0.8038675 1 39 1.7784043 3 5 -0.7157533 2 40 3.6087004 3 6 -0.7157533 3 41 0.4033020 4 7 -20.6637204 5 42 1.1652936 4 8 -1.4842806 5 43 1.6190460 4 9 -0.7460410 5 44 3.6345962 4 10 -0.5446602 6 45 0.0928771 5 11 -0.5446602 7 46 0.2686543 5 12 0.0548500 1 47 0.3667783 5 13 0.1991848 1 48 0.7874484 5 14 0.2495559 1 49 0.9684127 5 15 0.4033020 1 50 1.1076191 5 16 0.5012166 1 51 1.5869881 5 17 0.7273275 1 52 1.9114571 5 18 0.9475857 1 53 2.7578277 5 19 1.1652936 1 54 3.5175416 5 20 1.3235765 1 55 4.2081271 5 21 1.6190460 1 56 0.2136727 6 22 2.6174551 1 57 0.7015507 6 23 2.8112274 1 58 1.0887582 6 24 3.6345962 1 59 1.7782314 6 25 3.7175966 1 60 2.2862153 6 26 4.0617714 1 61 3.9372994 6 27 0.0859175 2 62 0.2136727 7 28 0.2053818 2 63 0.7015507 7 29 0.2991043 2 64 1.0887582 7 30 0.7243672 2 65 1.7782314 7 31 1.3134224 2 66 2.2862153 7 32 1.7784043 2 67 3.9372994 7 33 3.6087004 2 68 0.9684127 8 34 0.0859175 3 69 3.5175416 8 35 0.2053818 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.4700 seconds. 0.25 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144457 PPHH 28138 PHPH 15954 PHHH 6333 HHHH 433 TOTAL 195315 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662536264460 a.u. E2(AA) = -0.072040758534 a.u. E2(AB) = -0.369622148061 a.u. E2(TOT) = -0.513703665129 a.u. Total MP2 energy = -188.176239929590 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05205 [ 11 11 35 35]-0.05205 [ 5 5 28 28]-0.04519 [ 6 6 35 35]-0.04519 [ 11 10 35 28]-0.04414 [ 10 11 28 35]-0.04414 [ 6 5 35 28]-0.03482 [ 5 6 28 35]-0.03482 [ 10 9 28 16]-0.02284 [ 9 10 16 28]-0.02284 [ 11 9 35 16]-0.02284 [ 9 11 16 35]-0.02284 [ 10 10 28 29]-0.02234 [ 10 10 29 28]-0.02234 [ 11 11 36 35]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3294929441. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05205 [ 11 11 35 35]-0.05205 [ 5 5 28 28]-0.04519 [ 6 6 35 35]-0.04519 [ 11 10 35 28]-0.04414 [ 10 11 28 35]-0.04414 [ 6 5 35 28]-0.03482 [ 5 6 28 35]-0.03482 [ 10 9 28 16]-0.02284 [ 9 10 16 28]-0.02284 [ 11 9 35 16]-0.02284 [ 9 11 16 35]-0.02284 [ 10 10 28 29]-0.02234 [ 10 10 29 28]-0.02234 [ 11 11 36 35]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3294929441. ----------------------------------------------------------------------------- The total correlation energy is -0.513703665129 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 1.6 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005596719 0.0398072647 6 35 T2 AB 0.0000008906 0.0106215709 10 11 28 35 ------------------------------------------------------------------- The total correlation energy is -0.488812719750 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.39807265E-01. Largest element of DIIS residual : 0.39807265E-01. CPU: This iteration required 2.3 seconds. Iteration Nr. 2 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000920009-0.0053896440 5 28 T2 AB 0.0000005662-0.0094755543 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509364963186 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.94755543E-02. Largest element of DIIS residual : -0.51714095E-02. CPU: This iteration required 0.6 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000748504 0.0055733022 6 35 T2 AB 0.0000001282-0.0010392418 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.506601948860 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.55733022E-02. Largest element of DIIS residual : 0.23873401E-02. CPU: This iteration required 0.8 seconds. Iteration Nr. 4 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000091893 0.0004950550 6 35 T2 AB 0.0000000317-0.0005198863 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508603766995 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.51988632E-03. Largest element of DIIS residual : -0.35233195E-03. CPU: This iteration required 0.5 seconds. Iteration Nr. 5 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000038784 0.0002068278 6 35 T2 AB 0.0000000101-0.0001744764 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508767102270 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20682778E-03. Largest element of DIIS residual : 0.12882847E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04454 [ 5 28 ] 0.04454 [ 4 16 ] 0.01210 [ 6 36 ] 0.01206 [ 5 29 ] 0.01206 [ 10 59 ]-0.01044 [ 11 65 ]-0.01044 [ 9 47 ] 0.00964 [ 6 37 ] 0.00836 [ 5 30 ] 0.00836 [ 6 34 ]-0.00743 [ 5 27 ]-0.00743 [ 4 13 ]-0.00743 [ 9 45 ]-0.00735 [ 6 39 ] 0.00715 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0742489962. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05295 [ 11 11 35 35]-0.05295 [ 5 5 28 28]-0.04651 [ 6 6 35 35]-0.04651 [ 11 10 35 28]-0.04038 [ 10 11 28 35]-0.04038 [ 6 5 35 28]-0.02987 [ 5 6 28 35]-0.02987 [ 10 10 29 28]-0.02474 [ 10 10 28 29]-0.02474 [ 11 11 36 35]-0.02474 [ 11 11 35 36]-0.02474 [ 4 4 28 28]-0.02108 [ 4 4 35 35]-0.02108 [ 10 9 28 16]-0.02053 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3447405069. ----------------------------------------------------------------------------- CPU: This iteration required 0.8 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009129-0.0000533899 4 16 T2 AB 0.0000000026-0.0000333107 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508772330928 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53389857E-04. Largest element of DIIS residual : -0.34074566E-04. CPU: This iteration required 0.4 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002834-0.0000162370 4 16 T2 AB 0.0000000010 0.0000133498 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508772167235 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16237035E-04. Largest element of DIIS residual : 0.11052258E-04. CPU: This iteration required 1.0 seconds. Iteration Nr. 8 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001023-0.0000056250 4 14 T2 AB 0.0000000003 0.0000035222 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508771260238 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.56250207E-05. Largest element of DIIS residual : 0.22472062E-05. CPU: This iteration required 1.0 seconds. Iteration Nr. 9 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000253-0.0000011586 4 14 T2 AB 0.0000000001 0.0000009203 6 5 28 35 ------------------------------------------------------------------- The total correlation energy is -0.508770771668 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11585945E-05. Largest element of DIIS residual : 0.11022955E-05. CPU: This iteration required 0.7 seconds. Iteration Nr. 10 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000081 0.0000006300 4 12 T2 AB 0.0000000000-0.0000002884 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508771275812 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62999318E-06. Largest element of DIIS residual : 0.33442168E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04463 [ 5 28 ] 0.04463 [ 6 36 ] 0.01208 [ 5 29 ] 0.01208 [ 4 16 ] 0.01199 [ 10 59 ]-0.01044 [ 11 65 ]-0.01044 [ 9 47 ] 0.00963 [ 6 37 ] 0.00836 [ 5 30 ] 0.00836 [ 6 34 ]-0.00745 [ 5 27 ]-0.00745 [ 4 13 ]-0.00740 [ 9 45 ]-0.00734 [ 6 39 ] 0.00714 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0743276573. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05302 [ 11 11 35 35]-0.05302 [ 5 5 28 28]-0.04646 [ 6 6 35 35]-0.04646 [ 11 10 35 28]-0.04041 [ 10 11 28 35]-0.04041 [ 6 5 35 28]-0.02986 [ 5 6 28 35]-0.02986 [ 10 10 29 28]-0.02477 [ 10 10 28 29]-0.02477 [ 11 11 36 35]-0.02477 [ 11 11 35 36]-0.02477 [ 4 4 28 28]-0.02105 [ 4 4 35 35]-0.02105 [ 10 9 28 16]-0.02052 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3447368013. ----------------------------------------------------------------------------- CPU: This iteration required 1.0 seconds. Iteration Nr. 11 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000037 0.0000002230 6 35 T2 AB 0.0000000000-0.0000000612 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.508771273278 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22299275E-06. Largest element of DIIS residual : 0.12192539E-06. CPU: This iteration required 1.1 seconds. Iteration Nr. 12 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000937 4 12 T2 AB 0.0000000000-0.0000000491 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508771327751 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.93651071E-07. Largest element of DIIS residual : 0.36779857E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.508771329217 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5137036651291822 -188.176239929590 DIIS 1 -0.4888127197496304 -188.151348984210 DIIS 2 -0.5093649631855961 -188.171901227646 DIIS 3 -0.5066019488597964 -188.169138213320 DIIS 4 -0.5086037669953531 -188.171140031456 DIIS 5 -0.5087671022697529 -188.171303366730 DIIS 6 -0.5087723309280230 -188.171308595388 DIIS 7 -0.5087721672346089 -188.171308431695 DIIS 8 -0.5087712602375009 -188.171307524698 DIIS 9 -0.5087707716680649 -188.171307036129 DIIS 10 -0.5087712758119575 -188.171307540272 DIIS 11 -0.5087712732777878 -188.171307537738 DIIS 12 -0.5087713292172260 -188.171307593678 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171307593678 -------------------------------------------------------------------------------- CCSD(T) energy -188.192426784095 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 31.5800 seconds. 4.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509461580481 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.543795775148 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28031236E-01. Largest element of DIIS residual : -0.28031236E-01. The total correlation energy is -0.529448191339 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11147822E-01. Largest element of DIIS residual : -0.14407255E-02. The total correlation energy is -0.533815046191 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.74704065E-03. Largest element of DIIS residual : -0.39021945E-03. The total correlation energy is -0.533604842608 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17037520E-03. Largest element of DIIS residual : -0.14100836E-03. The total correlation energy is -0.533610585961 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.52848374E-04. Largest element of DIIS residual : 0.37730135E-04. The total correlation energy is -0.533620179549 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22732548E-04. Largest element of DIIS residual : -0.14415935E-04. The total correlation energy is -0.533622725773 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52545253E-05. Largest element of DIIS residual : 0.33688905E-05. The total correlation energy is -0.533622939574 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.25996718E-05. Largest element of DIIS residual : -0.13372218E-05. The total correlation energy is -0.533623163753 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.47924563E-06. Largest element of DIIS residual : -0.43181908E-06. The total correlation energy is -0.533623015649 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21671376E-06. Largest element of DIIS residual : -0.10964772E-06. The total correlation energy is -0.533623043889 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.63684586E-07. Largest element of DIIS residual : -0.31004213E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.533623028305 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5094615804809998 -188.171997844941 DIIS 1 -0.5437957751475380 -188.206332039608 DIIS 2 -0.5294481913392377 -188.191984455800 DIIS 3 -0.5338150461909089 -188.196351310651 DIIS 4 -0.5336048426083043 -188.196141107069 DIIS 5 -0.5336105859611699 -188.196146850422 DIIS 6 -0.5336201795487822 -188.196156444009 DIIS 7 -0.5336227257732873 -188.196158990234 DIIS 8 -0.5336229395739912 -188.196159204034 DIIS 9 -0.5336231637533829 -188.196159428214 DIIS 10 -0.5336230156490909 -188.196159280110 DIIS 11 -0.5336230283045256 -188.196159292765 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 11.1900 seconds. 1.75 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0754878321 a.u. W(abef) AB contribution = 0.0839482702 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 2.999997138977051E-002 processed 16091 ao basis integrals from 27 buffers. Total CPU time : 0.109999895095825 processed 100347 ao basis integrals from 168 buffers. Total CPU time : 7.000017166137695E-002 processed 60279 ao basis integrals from 101 buffers. Total CPU time : 0.189999818801880 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98306 1.98203 1.96139 1.95828 1.95287 1.95287 1.93566 1.93566 0.07014 0.07014 0.03801 0.01733 0.01392 0.01392 0.01254 0.01098 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00305 0.00305 0.00202 0.00202 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00021 0.00012 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 4.0200 seconds. 0.50 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z 3.3848112006 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 1.6924056003 O #2 2 0.0000000000 0.0000000000 -1.6924056003 Nuclear attraction integral gradient ------------------------------------ O #2 z -67.2231291163 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -33.6115645582 O #2 2 0.0000000000 0.0000000000 33.6115645582 Reorthonormalization gradient ----------------------------- O #2 z 1.5190517717 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.7595258858 O #2 2 0.0000000000 0.0000000000 -0.7595258858 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.63 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z 35.8210641862 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 17.9105320931 O #2 2 0.0000000000 0.0000000000 -17.9105320931 Evaluation of 2e integral derivatives required 1.33 seconds. Molecular gradient ------------------ O #2 z 0.0630956008 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.0315478004 O #2 2 0.0000000000 0.0000000000 -0.0315478004 Molecular gradient norm 0.631E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 1.9600 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192426784095 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905636547 0.3905636547 Rotational constants (in MHz): 11708.8054439323 11708.8054439323 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.195054772880620 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.3128956878 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 16091 integrals of symmetry type I I I I @TWOEL-I, 100347 integrals of symmetry type I J I J @TWOEL-I, 60279 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345489. @MOLECU-I, Two electron integrals required 0.22000 seconds. @CHECKOUT-I, Total execution time : 0.2200 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.312895687802232 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.413653976457141 0.5446387661D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.491934966309231 0.4292445954D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 3 -182.685679976347672 0.4297603003D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.438164358724208 0.3306613832D+02 current occupation vector 5 1 2 0 3 0 0 0 5 1 2 0 3 0 0 0 5 -184.532047533146795 0.3306635606D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.878201127953361 0.7334501034D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.715444802436537 0.6897376160D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.090920516565149 0.5288495986D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.662301069696042 0.2630812082D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.662515454717948 0.3545354583D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662551957425137 0.1259103280D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662552895103431 0.4688827121D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662553013684459 0.1954912526D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662553022419132 0.5911173092D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662553022737228 0.1193457477D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662553022739928 0.4386140448D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662553022739900 0.9191875661D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662553022740298 0.3587214548D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662553022739473 0.7280114123D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662553022739701 0.2023153534D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662553022739871 0.2240190256D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662553022739729 0.5147049453D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6636964949 -562.2877764546 SGu+ B1u (5) 2 1 -20.6636669759 -562.2869732006 SGg+ Ag (1) 3 2 -11.4775948486 -312.3212387520 SGg+ Ag (1) 4 3 -1.5372807277 -41.8315359193 SGg+ Ag (1) 5 41 -1.4843322515 -40.3907346118 SGu+ B1u (5) 6 4 -0.8038564010 -21.8740450643 SGg+ Ag (1) 7 42 -0.7460575203 -20.3012575368 SGu+ B1u (5) 8 20 -0.7157936791 -19.4777365387 PIu B2u (2) 9 28 -0.7157936791 -19.4777365386 PIu B3u (3) 10 54 -0.5446647591 -14.8210818131 PIg B3g (6) 11 61 -0.5446647591 -14.8210818131 PIg B2g (7) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0548529237 1.4926239603 SGg+ Ag (1) 13 21 0.0859155182 2.3378801409 PIu B2u (2) 14 29 0.0859155182 2.3378801409 PIu B3u (3) 15 43 0.0928767487 2.5273048562 SGu+ B1u (5) 16 6 0.1991861364 5.4201304097 SGg+ Ag (1) 17 22 0.2054496831 5.5905701834 PIu B2u (2) 18 30 0.2054496831 5.5905701835 PIu B3u (3) 19 55 0.2136710984 5.8142862687 PIg B3g (6) 20 62 0.2136710984 5.8142862687 PIg B2g (7) 21 7 0.2495756287 6.7912982256 SGg+ Ag (1) 22 44 0.2686581387 7.3105597288 SGu+ B1u (5) 23 23 0.2991069011 8.1391126885 PIu B2u (2) 24 31 0.2991069011 8.1391126885 PIu B3u (3) 25 45 0.3667769093 9.9805072555 SGu+ B1u (5) 26 8 0.4033039138 10.9744575933 DEg Ag (1) 27 36 0.4033039138 10.9744575933 DEg B1g (4) 28 9 0.5012891814 13.6407723190 SGg+ Ag (1) 29 56 0.7015542966 19.0902632345 PIg B3g (6) 30 63 0.7015542966 19.0902632345 PIg B2g (7) 31 24 0.7243658847 19.7109981150 PIu B2u (2) 32 32 0.7243658847 19.7109981150 PIu B3u (3) 33 10 0.7273606297 19.7924892691 SGg+ Ag (1) 34 46 0.7874548848 21.4277371111 SGu+ B1u (5) 35 11 0.9475938542 25.7853400729 SGg+ Ag (1) 36 68 0.9684250209 26.3521849450 DEu Au (8) 37 47 0.9684250209 26.3521849450 DEu B1u (5) 38 57 1.0887932144 29.6275700572 PIg B3g (6) 39 64 1.0887932144 29.6275700572 PIg B2g (7) 40 48 1.1077707777 30.1439758169 SGu+ B1u (5) 41 37 1.1653032990 31.7095153356 DEg B1g (4) 42 12 1.1653032990 31.7095153356 DEg Ag (1) 43 25 1.3134531312 35.7408772826 PIu B2u (2) 44 33 1.3134531312 35.7408772827 PIu B3u (3) 45 13 1.3235704052 36.0161823084 SGg+ Ag (1) 46 49 1.5871187078 43.1876963253 SGu+ B1u (5) 47 38 1.6190854698 44.0575561559 DEg B1g (4) 48 14 1.6190854698 44.0575561559 DEg Ag (1) 49 58 1.7783076069 48.3902108409 PIg B3g (6) 50 65 1.7783076069 48.3902108409 PIg B2g (7) 51 26 1.7784894045 48.3951578036 PIu B2u (2) 52 34 1.7784894045 48.3951578036 PIu B3u (3) 53 50 1.9115386190 52.0156110486 SGu+ B1u (5) 54 59 2.2862245290 62.2113331552 PIg B3g (6) 55 66 2.2862245290 62.2113331552 PIg B2g (7) 56 15 2.6176516778 71.2299245099 SGg+ Ag (1) 57 51 2.7577772468 75.0429351504 SGu+ B1u (5) 58 16 2.8113540216 76.5008333337 SGg+ Ag (1) 59 52 3.5175426675 95.7172036263 DEu B1u (5) 60 69 3.5175426675 95.7172036263 DEu Au (8) 61 27 3.6086711797 98.1969365481 PIu B2u (2) 62 35 3.6086711797 98.1969365481 PIu B3u (3) 63 39 3.6346121836 98.9028271643 DEg B1g (4) 64 17 3.6346121836 98.9028271643 DEg Ag (1) 65 18 3.7183503212 101.1814577668 SGg+ Ag (1) 66 67 3.9374904316 107.1445634200 PIg B2g (7) 67 60 3.9374904316 107.1445634200 PIg B3g (6) 68 19 4.0617405505 110.5255810955 SGg+ Ag (1) 69 53 4.2083613045 114.5153347083 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.4000 seconds. 0.00 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16091 AO integrals were read. 15008 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60279 AO integrals were read. 35820 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100347 AO integrals were read. 62224 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82252 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6636670 1 36 0.2991069 3 2 -11.4775948 1 37 0.7243659 3 3 -1.5372807 1 38 1.3134531 3 4 -0.8038564 1 39 1.7784894 3 5 -0.7157937 2 40 3.6086712 3 6 -0.7157937 3 41 0.4033039 4 7 -20.6636965 5 42 1.1653033 4 8 -1.4843323 5 43 1.6190855 4 9 -0.7460575 5 44 3.6346122 4 10 -0.5446648 6 45 0.0928767 5 11 -0.5446648 7 46 0.2686581 5 12 0.0548529 1 47 0.3667769 5 13 0.1991861 1 48 0.7874549 5 14 0.2495756 1 49 0.9684250 5 15 0.4033039 1 50 1.1077708 5 16 0.5012892 1 51 1.5871187 5 17 0.7273606 1 52 1.9115386 5 18 0.9475939 1 53 2.7577772 5 19 1.1653033 1 54 3.5175427 5 20 1.3235704 1 55 4.2083613 5 21 1.6190855 1 56 0.2136711 6 22 2.6176517 1 57 0.7015543 6 23 2.8113540 1 58 1.0887932 6 24 3.6346122 1 59 1.7783076 6 25 3.7183503 1 60 2.2862245 6 26 4.0617406 1 61 3.9374904 6 27 0.0859155 2 62 0.2136711 7 28 0.2054497 2 63 0.7015543 7 29 0.2991069 2 64 1.0887932 7 30 0.7243659 2 65 1.7783076 7 31 1.3134531 2 66 2.2862245 7 32 1.7784894 2 67 3.9374904 7 33 3.6086712 2 68 0.9684250 8 34 0.0859155 3 69 3.5175427 8 35 0.2054497 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.4600 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144453 PPHH 28145 PHPH 15944 PHHH 6329 HHHH 433 TOTAL 195304 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662553022740 a.u. E2(AA) = -0.072036373741 a.u. E2(AB) = -0.369601055311 a.u. E2(TOT) = -0.513673802792 a.u. Total MP2 energy = -188.176226825532 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05204 [ 11 11 35 35]-0.05204 [ 5 5 28 28]-0.04518 [ 6 6 35 35]-0.04518 [ 11 10 35 28]-0.04413 [ 10 11 28 35]-0.04413 [ 6 5 35 28]-0.03482 [ 5 6 28 35]-0.03482 [ 10 9 28 16]-0.02283 [ 9 10 16 28]-0.02283 [ 9 11 16 35]-0.02283 [ 11 9 35 16]-0.02283 [ 10 10 29 28]-0.02234 [ 10 10 28 29]-0.02234 [ 11 11 36 35]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3294679633. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0300 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05204 [ 11 11 35 35]-0.05204 [ 5 5 28 28]-0.04518 [ 6 6 35 35]-0.04518 [ 11 10 35 28]-0.04413 [ 10 11 28 35]-0.04413 [ 6 5 35 28]-0.03482 [ 5 6 28 35]-0.03482 [ 10 9 28 16]-0.02283 [ 9 10 16 28]-0.02283 [ 9 11 16 35]-0.02283 [ 11 9 35 16]-0.02283 [ 10 10 29 28]-0.02234 [ 10 10 28 29]-0.02234 [ 11 11 36 35]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3294679633. ----------------------------------------------------------------------------- The total correlation energy is -0.513673802792 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005595125 0.0397923256 6 35 T2 AB 0.0000008904 0.0106160343 11 10 35 28 ------------------------------------------------------------------- The total correlation energy is -0.488796315247 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.39792326E-01. Largest element of DIIS residual : 0.39792326E-01. CPU: This iteration required 0.9 seconds. Iteration Nr. 2 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000919376-0.0053851044 5 28 T2 AB 0.0000005659-0.0094704626 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509340242085 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.94704626E-02. Largest element of DIIS residual : -0.51697508E-02. CPU: This iteration required 0.8 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000748239 0.0055709008 6 35 T2 AB 0.0000001282-0.0010388581 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.506579657142 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.55709008E-02. Largest element of DIIS residual : 0.23862359E-02. CPU: This iteration required 0.9 seconds. Iteration Nr. 4 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000091839 0.0004947278 6 35 T2 AB 0.0000000316-0.0005196141 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508580833130 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.51961409E-03. Largest element of DIIS residual : -0.35206086E-03. CPU: This iteration required 0.5 seconds. Iteration Nr. 5 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000038764 0.0002067011 6 35 T2 AB 0.0000000101-0.0001743772 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508744023719 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20670107E-03. Largest element of DIIS residual : 0.12876922E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04453 [ 5 28 ] 0.04453 [ 4 16 ] 0.01210 [ 6 36 ] 0.01206 [ 5 29 ] 0.01206 [ 10 59 ]-0.01044 [ 11 65 ]-0.01044 [ 9 47 ] 0.00964 [ 6 37 ] 0.00835 [ 5 30 ] 0.00835 [ 4 13 ]-0.00743 [ 6 34 ]-0.00743 [ 5 27 ]-0.00743 [ 9 45 ]-0.00735 [ 6 39 ] 0.00715 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0742293155. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05293 [ 11 11 35 35]-0.05293 [ 5 5 28 28]-0.04650 [ 6 6 35 35]-0.04650 [ 11 10 35 28]-0.04037 [ 10 11 28 35]-0.04037 [ 6 5 35 28]-0.02987 [ 5 6 28 35]-0.02987 [ 10 10 29 28]-0.02474 [ 10 10 28 29]-0.02474 [ 11 11 36 35]-0.02474 [ 11 11 35 36]-0.02474 [ 4 4 28 28]-0.02107 [ 4 4 35 35]-0.02107 [ 10 9 28 16]-0.02053 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3447169654. ----------------------------------------------------------------------------- CPU: This iteration required 0.9 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009122-0.0000533524 4 16 T2 AB 0.0000000026-0.0000332949 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508749251423 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53352397E-04. Largest element of DIIS residual : -0.34051644E-04. CPU: This iteration required 0.4 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002833-0.0000162277 4 16 T2 AB 0.0000000010 0.0000133408 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508749086991 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16227677E-04. Largest element of DIIS residual : 0.11046725E-04. CPU: This iteration required 0.9 seconds. Iteration Nr. 8 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001022-0.0000056183 4 14 T2 AB 0.0000000003 0.0000035196 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508748179224 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.56183493E-05. Largest element of DIIS residual : 0.22452976E-05. CPU: This iteration required 1.1 seconds. Iteration Nr. 9 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000253-0.0000011580 4 14 T2 AB 0.0000000001 0.0000009194 6 5 28 35 ------------------------------------------------------------------- The total correlation energy is -0.508747692173 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11579818E-05. Largest element of DIIS residual : 0.10998222E-05. CPU: This iteration required 0.6 seconds. Iteration Nr. 10 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000081 0.0000006294 4 12 T2 AB 0.0000000000-0.0000002877 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.508748195501 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62944974E-06. Largest element of DIIS residual : 0.33412018E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04461 [ 5 28 ] 0.04461 [ 6 36 ] 0.01209 [ 5 29 ] 0.01209 [ 4 16 ] 0.01200 [ 10 59 ]-0.01044 [ 11 65 ]-0.01044 [ 9 47 ] 0.00963 [ 6 37 ] 0.00836 [ 5 30 ] 0.00836 [ 6 34 ]-0.00745 [ 5 27 ]-0.00745 [ 4 13 ]-0.00740 [ 9 45 ]-0.00734 [ 6 39 ] 0.00714 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0743079049. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 10 10 28 28]-0.05301 [ 11 11 35 35]-0.05301 [ 5 5 28 28]-0.04644 [ 6 6 35 35]-0.04644 [ 11 10 35 28]-0.04040 [ 10 11 28 35]-0.04040 [ 6 5 35 28]-0.02986 [ 5 6 28 35]-0.02986 [ 10 10 29 28]-0.02478 [ 10 10 28 29]-0.02478 [ 11 11 36 35]-0.02478 [ 11 11 35 36]-0.02478 [ 4 4 28 28]-0.02104 [ 4 4 35 35]-0.02104 [ 10 9 28 16]-0.02052 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3447132715. ----------------------------------------------------------------------------- CPU: This iteration required 1.1 seconds. Iteration Nr. 11 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000037 0.0000002227 6 35 T2 AB 0.0000000000-0.0000000612 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.508748193228 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22266292E-06. Largest element of DIIS residual : 0.12171668E-06. CPU: This iteration required 1.2 seconds. Iteration Nr. 12 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000936 4 12 T2 AB 0.0000000000-0.0000000490 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508748247601 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.93576798E-07. Largest element of DIIS residual : 0.36750576E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.508748249080 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5136738027923565 -188.176226825532 DIIS 1 -0.4887963152467811 -188.151349337987 DIIS 2 -0.5093402420846906 -188.171893264824 DIIS 3 -0.5065796571416300 -188.169132679881 DIIS 4 -0.5085808331304563 -188.171133855870 DIIS 5 -0.5087440237188070 -188.171297046459 DIIS 6 -0.5087492514230341 -188.171302274163 DIIS 7 -0.5087490869911078 -188.171302109731 DIIS 8 -0.5087481792244584 -188.171301201964 DIIS 9 -0.5087476921733746 -188.171300714913 DIIS 10 -0.5087481955013292 -188.171301218241 DIIS 11 -0.5087481932276617 -188.171301215967 DIIS 12 -0.5087482490800422 -188.171301271820 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171301271820 -------------------------------------------------------------------------------- CCSD(T) energy -188.192415592001 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 32.0100 seconds. 4.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509438102480 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.543762520197 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28017738E-01. Largest element of DIIS residual : -0.28017738E-01. The total correlation energy is -0.529422958623 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11140870E-01. Largest element of DIIS residual : -0.14401979E-02. The total correlation energy is -0.533786784496 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.74657161E-03. Largest element of DIIS residual : -0.39004595E-03. The total correlation energy is -0.533576728637 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17034374E-03. Largest element of DIIS residual : -0.14098629E-03. The total correlation energy is -0.533582481226 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.52833972E-04. Largest element of DIIS residual : 0.37719958E-04. The total correlation energy is -0.533592071339 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22727959E-04. Largest element of DIIS residual : -0.14413217E-04. The total correlation energy is -0.533594616089 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52523304E-05. Largest element of DIIS residual : 0.33675900E-05. The total correlation energy is -0.533594829665 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.25989055E-05. Largest element of DIIS residual : -0.13366243E-05. The total correlation energy is -0.533595053446 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.47905680E-06. Largest element of DIIS residual : -0.43150108E-06. The total correlation energy is -0.533594905510 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21657010E-06. Largest element of DIIS residual : -0.10959469E-06. The total correlation energy is -0.533594933687 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.63620696E-07. Largest element of DIIS residual : -0.30993418E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.533594918126 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5094381024798181 -188.171991125220 DIIS 1 -0.5437625201974239 -188.206315542937 DIIS 2 -0.5294229586230883 -188.191975981363 DIIS 3 -0.5337867844963924 -188.196339807236 DIIS 4 -0.5335767286367015 -188.196129751376 DIIS 5 -0.5335824812262310 -188.196135503966 DIIS 6 -0.5335920713387721 -188.196145094079 DIIS 7 -0.5335946160888972 -188.196147638829 DIIS 8 -0.5335948296647756 -188.196147852404 DIIS 9 -0.5335950534463920 -188.196148076186 DIIS 10 -0.5335949055098136 -188.196147928250 DIIS 11 -0.5335949181263256 -188.196147940866 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 11.2200 seconds. 1.75 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0754801788 a.u. W(abef) AB contribution = 0.0839379613 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 1.999998092651367E-002 processed 16091 ao basis integrals from 27 buffers. Total CPU time : 8.999991416931152E-002 processed 100347 ao basis integrals from 168 buffers. Total CPU time : 8.000016212463379E-002 processed 60279 ao basis integrals from 101 buffers. Total CPU time : 0.209999799728394 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98306 1.98203 1.96140 1.95829 1.95287 1.95287 1.93566 1.93566 0.07013 0.07013 0.03800 0.01732 0.01392 0.01392 0.01254 0.01098 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00305 0.00305 0.00202 0.00202 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00021 0.00012 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 2.9400 seconds. 0.50 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.1300 seconds. 0.25 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.25 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z 3.3856350710 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 1.6928175355 O #2 2 0.0000000000 0.0000000000 -1.6928175355 Nuclear attraction integral gradient ------------------------------------ O #2 z -67.2338268595 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -33.6169134298 O #2 2 0.0000000000 0.0000000000 33.6169134298 Reorthonormalization gradient ----------------------------- O #2 z 1.5193905176 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.7596952588 O #2 2 0.0000000000 0.0000000000 -0.7596952588 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.13 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z 35.8267333370 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 17.9133666685 O #2 2 0.0000000000 0.0000000000 -17.9133666685 Evaluation of 2e integral derivatives required 1.83 seconds. Molecular gradient ------------------ O #2 z 0.0635086560 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.0317543280 O #2 2 0.0000000000 0.0000000000 -0.0317543280 Molecular gradient norm 0.635E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 1.9600 seconds. 0.75 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192415592001 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905321972 0.3905321979 240798852.5164020061 Rotational constants (in MHz): 11707.8623742657 11707.8623932538 ******************** ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 2.195143175278100 -0.000046171983112 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.3105471917 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 91609 integrals of symmetry type I I I I @TWOEL-I, 268335 integrals of symmetry type I J I J @TWOEL-I, 148077 integrals of symmetry type I I J J @TWOEL-I, 164516 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 672537. @MOLECU-I, Two electron integrals required 0.47000 seconds. @CHECKOUT-I, Total execution time : 0.4900 seconds. 0.75 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 27 2 12 3 21 4 9 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 226766 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 4 1 Beta population by irrep: 5 1 4 1 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.310547191715493 0.0000000000D+00 current occupation vector 5 1 4 1 5 1 4 1 1 -173.415905136557626 0.5442901897D+01 current occupation vector 5 1 4 1 5 1 4 1 2 -169.496426971503894 0.4291874635D+02 current occupation vector 7 1 3 0 7 1 3 0 3 -182.685186613922724 0.4297029289D+02 current occupation vector 5 1 4 1 5 1 4 1 4 -181.437354325416266 0.3306200401D+02 current occupation vector 7 1 3 0 7 1 3 0 5 -184.531062602213808 0.3306222169D+02 current occupation vector 5 1 4 1 5 1 4 1 6 -185.877152917311662 0.7336532700D+00 current occupation vector 5 1 4 1 5 1 4 1 7 -186.714744139095302 0.6899530484D+00 current occupation vector 5 1 4 1 5 1 4 1 8 -187.090351232505299 0.5290507011D+00 current occupation vector 5 1 4 1 5 1 4 1 9 -187.662292376824865 0.2632111283D+00 current occupation vector 5 1 4 1 5 1 4 1 10 -187.662507010992300 0.3547927834D-02 current occupation vector 5 1 4 1 5 1 4 1 11 -187.662543580726293 0.1260113686D-02 current occupation vector 5 1 4 1 5 1 4 1 12 -187.662544521527110 0.4696133986D-03 current occupation vector 5 1 4 1 5 1 4 1 13 -187.662544640549498 0.1959344852D-03 current occupation vector 5 1 4 1 5 1 4 1 14 -187.662544649308842 0.5920775521D-04 current occupation vector 5 1 4 1 5 1 4 1 15 -187.662544649628018 0.1194548339D-04 current occupation vector 5 1 4 1 5 1 4 1 16 -187.662544649630462 0.4397232151D-06 current occupation vector 5 1 4 1 5 1 4 1 17 -187.662544649630433 0.9232426440D-07 current occupation vector 5 1 4 1 5 1 4 1 18 -187.662544649630092 0.3608142851D-07 current occupation vector 5 1 4 1 5 1 4 1 19 -187.662544649630206 0.7303675220D-08 current occupation vector 5 1 4 1 5 1 4 1 20 -187.662544649630320 0.2028278434D-08 current occupation vector 5 1 4 1 5 1 4 1 21 -187.662544649630377 0.2243502606D-09 current occupation vector 5 1 4 1 5 1 4 1 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662544649630803 0.5137912318D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 6 Partial 3 @PUTMOS-I, Symmetry 2 Full 3 Partial 0 @PUTMOS-I, Symmetry 3 Full 5 Partial 1 @PUTMOS-I, Symmetry 4 Full 2 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6637084472 -562.2881016928 B2 B2 (3) 2 1 -20.6636789305 -562.2872985028 A1 A1 (1) 3 2 -11.4776183151 -312.3218773070 A1 A1 (1) 4 3 -1.5372546086 -41.8308251820 A1 A1 (1) 5 41 -1.4843064320 -40.3900320261 B2 B2 (3) 6 4 -0.8038619460 -21.8741959496 A1 A1 (1) 7 42 -0.7460492399 -20.3010322154 B2 B2 (3) 8 28 -0.7157734992 -19.4771874136 E B1 (2) 9 5 -0.7157734990 -19.4771874099 E A1 (1) 10 61 -0.5446624618 -14.8210192995 E A2 (4) 11 43 -0.5446624612 -14.8210192842 E B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 6 0.0548514433 1.4925836774 A1 A1 (1) 13 29 0.0859164975 2.3379067887 E B1 (2) 14 7 0.0859164976 2.3379067933 E A1 (1) 15 44 0.0928769252 2.5273096586 B2 B2 (3) 16 8 0.1991854213 5.4201109500 A1 A1 (1) 17 30 0.2054157426 5.5896466132 E B1 (2) 18 9 0.2054157610 5.5896471154 E A1 (1) 19 45 0.2136718857 5.8143076937 E B2 (3) 20 62 0.2136718863 5.8143077085 E A2 (4) 21 10 0.2495657781 6.7910301763 A1 A1 (1) 22 46 0.2686562234 7.3105076117 B2 B2 (3) 23 31 0.2991055762 8.1390766353 E B1 (2) 24 11 0.2991055782 8.1390766913 E A1 (1) 25 47 0.3667775799 9.9805255024 B2 B2 (3) 26 12 0.4033029824 10.9744322484 E A1 (1) 27 32 0.4033029824 10.9744322484 E B1 (2) 28 13 0.5012528729 13.6397843149 A1 A1 (1) 29 48 0.7015524667 19.0902134407 E B2 (3) 30 63 0.7015524712 19.0902135646 E A2 (4) 31 14 0.7243665396 19.7110159351 E A1 (1) 32 33 0.7243665467 19.7110161276 E B1 (2) 33 15 0.7273440783 19.7920388846 A1 A1 (1) 34 49 0.7874516456 21.4276489671 B2 B2 (3) 35 16 0.9475897730 25.7852290170 A1 A1 (1) 36 64 0.9684188828 26.3520179168 E A2 (4) 37 50 0.9684188828 26.3520179168 E B2 (3) 38 51 1.0887755823 29.6270902645 E B2 (3) 39 65 1.0887756964 29.6270933683 E A2 (4) 40 52 1.1076950782 30.1419159276 B2 B2 (3) 41 34 1.1652984331 31.7093829282 E B1 (2) 42 17 1.1652984331 31.7093829282 E A1 (1) 43 35 1.3134377607 35.7404590298 E B1 (2) 44 18 1.3134377613 35.7404590447 E A1 (1) 45 19 1.3235734743 36.0162658224 A1 A1 (1) 46 53 1.5870533694 43.1859183757 B2 B2 (3) 47 20 1.6190657275 44.0570189392 E A1 (1) 48 36 1.6190657275 44.0570189392 E B1 (2) 49 54 1.7782695053 48.3891740429 E B2 (3) 50 66 1.7782695148 48.3891743015 E A2 (4) 51 37 1.7784468399 48.3939995629 E B1 (2) 52 21 1.7784468430 48.3939996488 E A1 (1) 53 55 1.9114978414 52.0145014325 B2 B2 (3) 54 67 2.2862198809 62.2112066763 E A2 (4) 55 56 2.2862198950 62.2112070599 E B2 (3) 56 22 2.6175534262 71.2272509496 A1 A1 (1) 57 57 2.7578024797 75.0436217750 B2 B2 (3) 58 23 2.8112906458 76.4991087923 A1 A1 (1) 59 68 3.5175421513 95.7171895795 E A2 (4) 60 58 3.5175421513 95.7171895795 E B2 (3) 61 24 3.6086857226 98.1973322808 E A1 (1) 62 38 3.6086857611 98.1973333300 E B1 (2) 63 25 3.6346041701 98.9026091060 E A1 (1) 64 39 3.6346041701 98.9026091060 E B1 (2) 65 26 3.7179734188 101.1712017286 A1 A1 (1) 66 59 3.9373948751 107.1419631945 E B2 (3) 67 69 3.9373948802 107.1419633351 E A2 (4) 68 27 4.0617559790 110.5260009260 A1 A1 (1) 69 60 4.2082441935 114.5121479558 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.4500 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 91609 AO integrals were read. 55754 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 148077 AO integrals were read. 83238 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 268335 AO integrals were read. 153129 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 164516 AO integrals were read. 84969 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6636789 1 36 0.2991056 2 2 -11.4776183 1 37 0.4033030 2 3 -1.5372546 1 38 0.7243665 2 4 -0.8038619 1 39 1.1652984 2 5 -0.7157735 1 40 1.3134378 2 6 -0.7157735 2 41 1.6190657 2 7 -20.6637084 3 42 1.7784468 2 8 -1.4843064 3 43 3.6086858 2 9 -0.7460492 3 44 3.6346042 2 10 -0.5446625 3 45 0.0928769 3 11 -0.5446625 4 46 0.2136719 3 12 0.0548514 1 47 0.2686562 3 13 0.0859165 1 48 0.3667776 3 14 0.1991854 1 49 0.7015525 3 15 0.2054158 1 50 0.7874516 3 16 0.2495658 1 51 0.9684189 3 17 0.2991056 1 52 1.0887756 3 18 0.4033030 1 53 1.1076951 3 19 0.5012529 1 54 1.5870534 3 20 0.7243665 1 55 1.7782695 3 21 0.7273441 1 56 1.9114978 3 22 0.9475898 1 57 2.2862199 3 23 1.1652984 1 58 2.7578025 3 24 1.3134378 1 59 3.5175422 3 25 1.3235735 1 60 3.9373949 3 26 1.6190657 1 61 4.2082442 3 27 1.7784468 1 62 0.2136719 4 28 2.6175534 1 63 0.7015525 4 29 2.8112906 1 64 0.9684189 4 30 3.6086857 1 65 1.0887757 4 31 3.6346042 1 66 1.7782695 4 32 3.7179734 1 67 2.2862199 4 33 4.0617560 1 68 3.5175422 4 34 0.0859165 2 69 3.9373949 4 35 0.2054157 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 1.3100 seconds. 0.25 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 281054 PPHH 53658 PHPH 30087 PHHH 11592 HHHH 699 TOTAL 377090 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662544649631 a.u. E2(AA) = -0.072038566314 a.u. E2(AB) = -0.369611602701 a.u. E2(TOT) = -0.513688735329 a.u. Total MP2 energy = -188.176233384960 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05204 [ 10 10 15 15]-0.05204 [ 6 6 35 35]-0.04518 [ 5 5 15 15]-0.04518 [ 11 10 35 15]-0.04414 [ 10 11 15 35]-0.04414 [ 6 5 35 15]-0.03482 [ 5 6 15 35]-0.03482 [ 11 9 35 19]-0.02284 [ 9 11 19 35]-0.02284 [ 10 9 15 19]-0.02284 [ 9 10 19 15]-0.02284 [ 11 11 36 35]-0.02234 [ 11 11 35 36]-0.02234 [ 10 10 17 15]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3294804549. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0800 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05204 [ 10 10 15 15]-0.05204 [ 6 6 35 35]-0.04518 [ 5 5 15 15]-0.04518 [ 11 10 35 15]-0.04414 [ 10 11 15 35]-0.04414 [ 6 5 35 15]-0.03482 [ 5 6 15 35]-0.03482 [ 11 9 35 19]-0.02284 [ 9 11 19 35]-0.02284 [ 10 9 15 19]-0.02284 [ 9 10 19 15]-0.02284 [ 11 11 36 35]-0.02234 [ 11 11 35 36]-0.02234 [ 10 10 17 15]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3294804549. ----------------------------------------------------------------------------- The total correlation energy is -0.513688735329 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 1.0 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003380278 0.0397997958 6 35 T2 AB 0.0000004661 0.0106187738 11 10 35 15 ------------------------------------------------------------------- The total correlation energy is -0.488804518626 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.39799796E-01. Largest element of DIIS residual : 0.39799796E-01. CPU: This iteration required 1.8 seconds. Iteration Nr. 2 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000555550-0.0053873741 6 35 T2 AB 0.0000002963-0.0094730087 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509352603735 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.94730087E-02. Largest element of DIIS residual : -0.51705804E-02. CPU: This iteration required 0.9 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000452062 0.0055721016 6 35 T2 AB 0.0000000671-0.0010390500 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.506590804162 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.55721016E-02. Largest element of DIIS residual : 0.23867880E-02. CPU: This iteration required 1.7 seconds. Iteration Nr. 4 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000055493 0.0004948914 6 35 T2 AB 0.0000000166-0.0005197502 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508592301234 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.51975022E-03. Largest element of DIIS residual : -0.35219640E-03. CPU: This iteration required 1.9 seconds. Iteration Nr. 5 Generation of Intermediates required 0.6 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000023422 0.0002067644 6 35 T2 AB 0.0000000053-0.0001744269 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508755564159 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20676442E-03. Largest element of DIIS residual : 0.12879885E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04454 [ 5 15 ] 0.04454 [ 4 19 ] 0.01210 [ 5 17 ] 0.01206 [ 6 36 ] 0.01206 [ 11 66 ]-0.01044 [ 10 55 ]-0.01044 [ 9 48 ] 0.00964 [ 6 38 ] 0.00836 [ 5 20 ]-0.00836 [ 6 34 ]-0.00743 [ 5 13 ]-0.00743 [ 4 14 ]-0.00743 [ 9 45 ]-0.00735 [ 5 27 ] 0.00715 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0742391562. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05294 [ 10 10 15 15]-0.05294 [ 6 6 35 35]-0.04650 [ 5 5 15 15]-0.04650 [ 11 10 35 15]-0.04038 [ 10 11 15 35]-0.04038 [ 6 5 35 15]-0.02987 [ 5 6 15 35]-0.02987 [ 11 11 36 35]-0.02474 [ 11 11 35 36]-0.02474 [ 10 10 17 15]-0.02474 [ 10 10 15 17]-0.02474 [ 4 4 35 35]-0.02107 [ 4 4 15 15]-0.02107 [ 11 9 35 19]-0.02053 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3447287373. ----------------------------------------------------------------------------- CPU: This iteration required 2.3 seconds. Iteration Nr. 6 Generation of Intermediates required 0.7 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005513-0.0000533711 4 19 T2 AB 0.0000000014-0.0000333028 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508760792340 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53371126E-04. Largest element of DIIS residual : -0.34063104E-04. CPU: This iteration required 1.8 seconds. Iteration Nr. 7 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001712-0.0000162324 4 19 T2 AB 0.0000000005 0.0000133453 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508760628277 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16232356E-04. Largest element of DIIS residual : 0.11049491E-04. CPU: This iteration required 2.0 seconds. Iteration Nr. 8 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000618-0.0000056217 4 16 T2 AB 0.0000000002 0.0000035209 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508759720895 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.56216812E-05. Largest element of DIIS residual : 0.22462521E-05. CPU: This iteration required 1.3 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000153-0.0000011583 4 16 T2 AB 0.0000000000 0.0000009198 5 6 35 15 ------------------------------------------------------------------- The total correlation energy is -0.508759233085 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11582875E-05. Largest element of DIIS residual : 0.11010583E-05. CPU: This iteration required 1.8 seconds. Iteration Nr. 10 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000049 0.0000006297 4 12 T2 AB 0.0000000000-0.0000002880 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508759736821 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62972153E-06. Largest element of DIIS residual : 0.33427097E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04462 [ 5 15 ] 0.04462 [ 5 17 ] 0.01209 [ 6 36 ] 0.01209 [ 4 19 ] 0.01199 [ 11 66 ]-0.01044 [ 10 55 ]-0.01044 [ 9 48 ] 0.00963 [ 6 38 ] 0.00836 [ 5 20 ]-0.00836 [ 6 34 ]-0.00745 [ 5 13 ]-0.00745 [ 4 14 ]-0.00740 [ 9 45 ]-0.00734 [ 5 27 ] 0.00714 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0743177814. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05302 [ 10 10 15 15]-0.05302 [ 6 6 35 35]-0.04645 [ 5 5 15 15]-0.04645 [ 11 10 35 15]-0.04040 [ 10 11 15 35]-0.04040 [ 6 5 35 15]-0.02986 [ 5 6 15 35]-0.02986 [ 11 11 36 35]-0.02478 [ 11 11 35 36]-0.02478 [ 10 10 17 15]-0.02477 [ 10 10 15 17]-0.02477 [ 4 4 35 35]-0.02105 [ 4 4 15 15]-0.02105 [ 11 9 35 19]-0.02052 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3447250376. ----------------------------------------------------------------------------- CPU: This iteration required 1.8 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022 0.0000002228 6 35 T2 AB 0.0000000000-0.0000000612 11 10 15 35 ------------------------------------------------------------------- The total correlation energy is -0.508759734417 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22282780E-06. Largest element of DIIS residual : 0.12182102E-06. CPU: This iteration required 1.1 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000007 0.0000000936 4 12 T2 AB 0.0000000000-0.0000000490 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.508759788840 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.93613947E-07. Largest element of DIIS residual : 0.36765218E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.508759790313 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5136887353293264 -188.176233384960 DIIS 1 -0.4888045186258399 -188.151349168257 DIIS 2 -0.5093526037347023 -188.171897253366 DIIS 3 -0.5065908041624342 -188.169135453793 DIIS 4 -0.5085923012339998 -188.171136950865 DIIS 5 -0.5087555641589363 -188.171300213790 DIIS 6 -0.5087607923399250 -188.171305441971 DIIS 7 -0.5087606282773585 -188.171305277908 DIIS 8 -0.5087597208951680 -188.171304370526 DIIS 9 -0.5087592330851308 -188.171303882716 DIIS 10 -0.5087597368210025 -188.171304386452 DIIS 11 -0.5087597344170851 -188.171304384048 DIIS 12 -0.5087597903130179 -188.171304439944 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171304439944 -------------------------------------------------------------------------------- CCSD(T) energy -188.192421195380 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 52.8300 seconds. 8.50 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509449842648 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.543779149006 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28024488E-01. Largest element of DIIS residual : -0.28024488E-01. The total correlation energy is -0.529435576413 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11144346E-01. Largest element of DIIS residual : -0.14404617E-02. The total correlation energy is -0.533800916688 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.74680613E-03. Largest element of DIIS residual : -0.39013270E-03. The total correlation energy is -0.533590786970 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17035947E-03. Largest element of DIIS residual : -0.14099733E-03. The total correlation energy is -0.533596534942 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.52841168E-04. Largest element of DIIS residual : 0.37725049E-04. The total correlation energy is -0.533606126792 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22730255E-04. Largest element of DIIS residual : -0.14414577E-04. The total correlation energy is -0.533608672279 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52534266E-05. Largest element of DIIS residual : 0.33682393E-05. The total correlation energy is -0.533608885968 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.25992888E-05. Largest element of DIIS residual : -0.13369231E-05. The total correlation energy is -0.533609109948 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.47915125E-06. Largest element of DIIS residual : -0.43166011E-06. The total correlation energy is -0.533608961928 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21664194E-06. Largest element of DIIS residual : -0.10962120E-06. The total correlation energy is -0.533608990136 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.63652646E-07. Largest element of DIIS residual : -0.30998814E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.533608974564 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5094498426481194 -188.171994492279 DIIS 1 -0.5437791490058014 -188.206323798637 DIIS 2 -0.5294355764129319 -188.191980226044 DIIS 3 -0.5338009166879218 -188.196345566319 DIIS 4 -0.5335907869704597 -188.196135436601 DIIS 5 -0.5335965349415175 -188.196141184572 DIIS 6 -0.5336061267919195 -188.196150776423 DIIS 7 -0.5336086722793033 -188.196153321910 DIIS 8 -0.5336088859676246 -188.196153535598 DIIS 9 -0.5336091099480967 -188.196153759579 DIIS 10 -0.5336089619276714 -188.196153611558 DIIS 11 -0.5336089745636409 -188.196153624194 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 18.3400 seconds. 3.25 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0754840058 a.u. W(abef) AB contribution = 0.0839431162 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 8.000016212463379E-002 processed 91609 ao basis integrals from 153 buffers. Total CPU time : 2.999997138977051E-002 processed 268335 ao basis integrals from 448 buffers. Total CPU time : 1.999998092651367E-002 processed 148077 ao basis integrals from 247 buffers. Total CPU time : 1.999998092651367E-002 processed 164516 ao basis integrals from 275 buffers. The iterative expansion of D(ai) converged after 17 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98306 1.98203 1.96139 1.95829 1.95287 1.95287 1.93566 1.93566 0.07014 0.07014 0.03801 0.01733 0.01392 0.01392 0.01254 0.01098 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00305 0.00305 0.00202 0.00202 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00021 0.00012 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 3.5200 seconds. 0.75 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.1000 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.25 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0002984898 O #2 y -3.3852230695 O #2 z 0.0002984898 C #1 0.0000000000 0.0000000000 -0.0002984898 O #2 1 0.0000000000 -1.6926115347 0.0001492449 O #2 2 0.0000000000 1.6926115347 0.0001492449 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0045240573 O #2 y 67.2284771617 O #2 z -0.0045240573 C #1 0.0000000000 0.0000000000 0.0045240573 O #2 1 0.0000000000 33.6142385808 -0.0022620287 O #2 2 0.0000000000 -33.6142385808 -0.0022620287 Reorthonormalization gradient ----------------------------- C #1 z -0.0001342104 O #2 y -1.5192211160 O #2 z 0.0001342104 C #1 0.0000000000 0.0000000000 -0.0001342104 O #2 1 0.0000000000 -0.7596105580 0.0000671052 O #2 2 0.0000000000 0.7596105580 0.0000671052 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.00008356 0.00021238 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.19 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0025339764 O #2 y -35.8238982938 O #2 z 0.0025339764 C #1 0.0000000000 0.0000000000 -0.0025339764 O #2 1 0.0000000000 -17.9119491469 0.0012669882 O #2 2 0.0000000000 17.9119491469 0.0012669882 Evaluation of 2e integral derivatives required 1.89 seconds. Molecular gradient ------------------ C #1 z 0.0000212357 O #2 y -0.0633020850 O #2 z -0.0000212357 C #1 0.0000000000 0.0000000000 0.0000212357 O #2 1 0.0000000000 -0.0316510425 -0.0000106178 O #2 2 0.0000000000 0.0316510425 -0.0000106178 Molecular gradient norm 0.633E-01 Total dipole moment ------------------- au Debye z 0.00008332 0.00021179 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.0800 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192421195380 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905321972 0.3905321972 Rotational constants (in MHz): 11707.8623742657 11707.8623742657 ******************************************************************************** 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 . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 3 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 -0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.195097003294989 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #3 0.000000000000000 0.000000000000000 2.195189347261212 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.3105475817 a.u. required memory for a1 array 5022064 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 105352 integrals of symmetry type I I I I @TWOEL-I, 287676 integrals of symmetry type I J I J @TWOEL-I, 159057 integrals of symmetry type I I J J @TWOEL-I, 123264 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 675349. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0000 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 33 2 15 3 15 4 6 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**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 229070 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 7 2 2 0 Beta population by irrep: 7 2 2 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.310547581723071 0.0000000000D+00 current occupation vector 7 2 2 0 7 2 2 0 1 -173.415896625246376 0.5442904519D+01 current occupation vector 7 2 2 0 7 2 2 0 2 -169.479322676166760 0.4291873593D+02 current occupation vector 8 2 1 0 8 2 1 0 3 -182.685016191050011 0.4297027781D+02 current occupation vector 7 2 2 0 7 2 2 0 4 -181.437275279344817 0.3305768298D+02 current occupation vector 8 2 1 0 8 2 1 0 5 -184.533250339295421 0.3305790222D+02 current occupation vector 7 2 2 0 7 2 2 0 6 -185.875510866140530 0.1172974806D+01 current occupation vector 7 2 2 0 7 2 2 0 7 -186.713695725784476 0.7359303359D+00 current occupation vector 7 2 2 0 7 2 2 0 8 -187.087057425246883 0.5931193082D+00 current occupation vector 7 2 2 0 7 2 2 0 9 -187.662194044151363 0.2627233829D+00 current occupation vector 7 2 2 0 7 2 2 0 10 -187.662447582619109 0.8269546617D-02 current occupation vector 7 2 2 0 7 2 2 0 11 -187.662536401720786 0.5022109599D-02 current occupation vector 7 2 2 0 7 2 2 0 12 -187.662544154441036 0.1445765773D-02 current occupation vector 7 2 2 0 7 2 2 0 13 -187.662544586091087 0.3559110722D-03 current occupation vector 7 2 2 0 7 2 2 0 14 -187.662544625583109 0.1185370405D-03 current occupation vector 7 2 2 0 7 2 2 0 15 -187.662544626904207 0.2745713976D-04 current occupation vector 7 2 2 0 7 2 2 0 16 -187.662544626946328 0.3135414812D-05 current occupation vector 7 2 2 0 7 2 2 0 17 -187.662544626959232 0.2296699308D-05 current occupation vector 7 2 2 0 7 2 2 0 18 -187.662544626961107 0.1175064614D-05 current occupation vector 7 2 2 0 7 2 2 0 19 -187.662544626961051 0.3971110958D-06 current occupation vector 7 2 2 0 7 2 2 0 20 -187.662544626960937 0.2222179947D-06 current occupation vector 7 2 2 0 7 2 2 0 21 -187.662544626960823 0.9147237356D-07 current occupation vector 7 2 2 0 7 2 2 0 22 -187.662544626961335 0.3191687481D-07 current occupation vector 7 2 2 0 7 2 2 0 23 -187.662544626961335 0.8744950097D-08 current occupation vector 7 2 2 0 7 2 2 0 24 -187.662544626961790 0.9436518233D-09 current occupation vector 7 2 2 0 7 2 2 0 25 -187.662544626960937 0.7438701877D-09 current occupation vector 7 2 2 0 7 2 2 0 26 -187.662544626960994 0.3468265675D-09 current occupation vector 7 2 2 0 7 2 2 0 27 -187.662544626961505 0.1872210165D-09 current occupation vector 7 2 2 0 7 2 2 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662544626961505 0.7421829817D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 8 Partial 1 @PUTMOS-I, Symmetry 2 Full 3 Partial 3 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6637242783 -562.2885324791 SG+ A1 (1) 2 2 -20.6636630970 -562.2868676515 SG+ A1 (1) 3 3 -11.4776183088 -312.3218771354 SG+ A1 (1) 4 4 -1.5372547598 -41.8308292984 SG+ A1 (1) 5 5 -1.4843062919 -40.3900282153 SG+ A1 (1) 6 6 -0.8038619737 -21.8741967045 SG+ A1 (1) 7 7 -0.7460492121 -20.3010314577 SG+ A1 (1) 8 49 -0.7157735234 -19.4771880740 PI B2 (3) 9 34 -0.7157735234 -19.4771880740 PI B1 (2) 10 35 -0.5446624479 -14.8210189231 PI B1 (2) 11 50 -0.5446624479 -14.8210189231 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 8 0.0548514439 1.4925836940 SG+ A1 (1) 13 51 0.0859164971 2.3379067779 PI B2 (3) 14 36 0.0859164971 2.3379067779 PI B1 (2) 15 9 0.0928769253 2.5273096621 SG+ A1 (1) 16 10 0.1991854535 5.4201118272 SG+ A1 (1) 17 52 0.2054157456 5.5896466953 PI B2 (3) 18 37 0.2054157456 5.5896466953 PI B1 (2) 19 53 0.2136718916 5.8143078527 PI B2 (3) 20 38 0.2136718916 5.8143078527 PI B1 (2) 21 11 0.2495657655 6.7910298325 SG+ A1 (1) 22 12 0.2686562235 7.3105076140 SG+ A1 (1) 23 54 0.2991055775 8.1390766721 PI B2 (3) 24 39 0.2991055775 8.1390766721 PI B1 (2) 25 13 0.3667775793 9.9805254879 SG+ A1 (1) 26 14 0.4033029794 10.9744321690 DE A1 (1) 27 64 0.4033029794 10.9744321690 DE A2 (4) 28 15 0.5012528596 13.6397839530 SG+ A1 (1) 29 55 0.7015524575 19.0902131896 PI B2 (3) 30 40 0.7015524575 19.0902131896 PI B1 (2) 31 56 0.7243665648 19.7110166213 PI B2 (3) 32 41 0.7243665648 19.7110166214 PI B1 (2) 33 16 0.7273440649 19.7920385200 SG+ A1 (1) 34 17 0.7874516459 21.4276489753 SG+ A1 (1) 35 18 0.9475897694 25.7852289192 SG+ A1 (1) 36 65 0.9684188762 26.3520177382 DE A2 (4) 37 19 0.9684188762 26.3520177382 DE A1 (1) 38 57 1.0887757009 29.6270934895 PI B2 (3) 39 42 1.0887757009 29.6270934896 PI B1 (2) 40 20 1.1076949911 30.1419135586 SG+ A1 (1) 41 66 1.1652984355 31.7093829934 DE A2 (4) 42 21 1.1652984355 31.7093829934 DE A1 (1) 43 58 1.3134377653 35.7404591547 PI B2 (3) 44 43 1.3134377653 35.7404591547 PI B1 (2) 45 22 1.3235734896 36.0162662397 SG+ A1 (1) 46 23 1.5870533959 43.1859190985 SG+ A1 (1) 47 24 1.6190657333 44.0570190984 DE A1 (1) 48 67 1.6190657333 44.0570190984 DE A2 (4) 49 59 1.7782665180 48.3890927557 PI B2 (3) 50 44 1.7782665180 48.3890927557 PI B1 (2) 51 45 1.7784498420 48.3940812556 PI B1 (2) 52 60 1.7784498420 48.3940812556 PI B2 (3) 53 25 1.9114978150 52.0145007138 SG+ A1 (1) 54 46 2.2862198848 62.2112067822 PI B1 (2) 55 61 2.2862198848 62.2112067822 PI B2 (3) 56 26 2.6175534923 71.2272527474 SG+ A1 (1) 57 27 2.7578022848 75.0436164702 SG+ A1 (1) 58 28 2.8112908653 76.4991147648 SG+ A1 (1) 59 29 3.5175421390 95.7171892458 DE A1 (1) 60 68 3.5175421390 95.7171892458 DE A2 (4) 61 62 3.6086857767 98.1973337532 PI B2 (3) 62 47 3.6086857767 98.1973337532 PI B1 (2) 63 69 3.6346041748 98.9026092337 DE A2 (4) 64 30 3.6346041748 98.9026092337 DE A1 (1) 65 31 3.7179734336 101.1712021315 SG+ A1 (1) 66 48 3.9373948954 107.1419637476 PI B1 (2) 67 63 3.9373948954 107.1419637476 PI B2 (3) 68 32 4.0617560139 110.5260018757 SG+ A1 (1) 69 33 4.2082442771 114.5121502295 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5500 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 105352 AO integrals were read. 101663 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 159057 AO integrals were read. 82501 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 287676 AO integrals were read. 151372 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 123264 AO integrals were read. 54535 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6637243 1 36 4.0617560 1 2 -20.6636631 1 37 4.2082443 1 3 -11.4776183 1 38 0.0859165 2 4 -1.5372548 1 39 0.2054157 2 5 -1.4843063 1 40 0.2136719 2 6 -0.8038620 1 41 0.2991056 2 7 -0.7460492 1 42 0.7015525 2 8 -0.7157735 2 43 0.7243666 2 9 -0.5446624 2 44 1.0887757 2 10 -0.7157735 3 45 1.3134378 2 11 -0.5446624 3 46 1.7782665 2 12 0.0548514 1 47 1.7784498 2 13 0.0928769 1 48 2.2862199 2 14 0.1991855 1 49 3.6086858 2 15 0.2495658 1 50 3.9373949 2 16 0.2686562 1 51 0.0859165 3 17 0.3667776 1 52 0.2054157 3 18 0.4033030 1 53 0.2136719 3 19 0.5012529 1 54 0.2991056 3 20 0.7273441 1 55 0.7015525 3 21 0.7874516 1 56 0.7243666 3 22 0.9475898 1 57 1.0887757 3 23 0.9684189 1 58 1.3134378 3 24 1.1076950 1 59 1.7782665 3 25 1.1652984 1 60 1.7784498 3 26 1.3235735 1 61 2.2862199 3 27 1.5870534 1 62 3.6086858 3 28 1.6190657 1 63 3.9373949 3 29 1.9114978 1 64 0.4033030 4 30 2.6175535 1 65 0.9684189 4 31 2.7578023 1 66 1.1652984 4 32 2.8112909 1 67 1.6190657 4 33 3.5175421 1 68 3.5175421 4 34 3.6346042 1 69 3.6346042 4 35 3.7179734 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.6600 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 288762 PPHH 56081 PHPH 31750 PHHH 12663 HHHH 815 TOTAL 390071 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662544626962 a.u. E2(AA) = -0.072038565362 a.u. E2(AB) = -0.369611598743 a.u. E2(TOT) = -0.513688729467 a.u. Total MP2 energy = -188.176233356428 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05204 [ 9 9 39 39]-0.05204 [ 10 10 52 52]-0.04518 [ 8 8 39 39]-0.04518 [ 11 9 52 39]-0.04414 [ 9 11 39 52]-0.04414 [ 10 8 52 39]-0.03482 [ 8 10 39 52]-0.03482 [ 11 7 52 19]-0.02284 [ 7 11 19 52]-0.02284 [ 9 7 39 19]-0.02284 [ 7 9 19 39]-0.02284 [ 11 11 54 52]-0.02234 [ 11 11 52 54]-0.02234 [ 9 9 41 39]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3294804512. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05204 [ 9 9 39 39]-0.05204 [ 10 10 52 52]-0.04518 [ 8 8 39 39]-0.04518 [ 11 9 52 39]-0.04414 [ 9 11 39 52]-0.04414 [ 10 8 52 39]-0.03482 [ 8 10 39 52]-0.03482 [ 11 7 52 19]-0.02284 [ 7 11 19 52]-0.02284 [ 9 7 39 19]-0.02284 [ 7 9 19 39]-0.02284 [ 11 11 54 52]-0.02234 [ 11 11 52 54]-0.02234 [ 9 9 41 39]-0.02234 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3294804512. ----------------------------------------------------------------------------- The total correlation energy is -0.513688729467 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002845790 0.0397997721 8 39 T2 AB 0.0000004453 0.0106187961 9 11 39 52 ------------------------------------------------------------------- The total correlation energy is -0.488804515551 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.39799772E-01. Largest element of DIIS residual : 0.39799772E-01. CPU: This iteration required 1.8 seconds. Iteration Nr. 2 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000467707-0.0053873701 10 52 T2 AB 0.0000002831-0.0094730029 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509352599642 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.94730029E-02. Largest element of DIIS residual : -0.51705773E-02. CPU: This iteration required 1.8 seconds. Iteration Nr. 3 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000380582 0.0055720980 8 39 T2 AB 0.0000000641-0.0010390492 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.506590800334 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.55720980E-02. Largest element of DIIS residual : 0.23867855E-02. CPU: This iteration required 1.8 seconds. Iteration Nr. 4 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000046718 0.0004948921 8 39 T2 AB 0.0000000158-0.0005197501 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.508592297232 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.51975007E-03. Largest element of DIIS residual : -0.35219551E-03. CPU: This iteration required 1.0 seconds. Iteration Nr. 5 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000019719 0.0002067639 8 39 T2 AB 0.0000000051-0.0001744268 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.508755560396 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.20676390E-03. Largest element of DIIS residual : 0.12879896E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 39 ] 0.04454 [ 10 52 ] 0.04454 [ 6 19 ] 0.01210 [ 8 41 ] 0.01206 [ 10 54 ] 0.01206 [ 9 46 ] 0.01035 [ 11 59 ] 0.01035 [ 7 17 ]-0.00964 [ 8 43 ] 0.00836 [ 10 56 ] 0.00836 [ 8 38 ]-0.00743 [ 10 51 ]-0.00743 [ 6 14 ]-0.00743 [ 7 13 ]-0.00735 [ 8 47 ] 0.00709 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0742391558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05294 [ 9 9 39 39]-0.05294 [ 10 10 52 52]-0.04650 [ 8 8 39 39]-0.04650 [ 11 9 52 39]-0.04038 [ 9 11 39 52]-0.04038 [ 10 8 52 39]-0.02987 [ 8 10 39 52]-0.02987 [ 11 11 54 52]-0.02474 [ 11 11 52 54]-0.02474 [ 9 9 41 39]-0.02474 [ 9 9 39 41]-0.02474 [ 6 6 39 39]-0.02107 [ 6 6 52 52]-0.02107 [ 11 7 52 19]-0.02053 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3447287343. ----------------------------------------------------------------------------- CPU: This iteration required 2.2 seconds. Iteration Nr. 6 Generation of Intermediates required 0.5 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004641-0.0000533711 6 19 T2 AB 0.0000000013-0.0000333032 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.508760788540 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.53371118E-04. Largest element of DIIS residual : -0.34063267E-04. CPU: This iteration required 1.2 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001441-0.0000162328 6 19 T2 AB 0.0000000005 0.0000133455 10 10 52 52 ------------------------------------------------------------------- The total correlation energy is -0.508760624569 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16232796E-04. Largest element of DIIS residual : 0.11047827E-04. CPU: This iteration required 2.1 seconds. Iteration Nr. 8 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000520-0.0000056217 6 15 T2 AB 0.0000000002 0.0000035212 8 8 39 39 ------------------------------------------------------------------- The total correlation energy is -0.508759717286 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.56217077E-05. Largest element of DIIS residual : 0.22453377E-05. CPU: This iteration required 1.6 seconds. Iteration Nr. 9 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000129-0.0000011586 6 15 T2 AB 0.0000000000 0.0000009200 10 8 39 52 ------------------------------------------------------------------- The total correlation energy is -0.508759229279 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11586369E-05. Largest element of DIIS residual : 0.11023582E-05. CPU: This iteration required 2.2 seconds. Iteration Nr. 10 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000041 0.0000006294 6 12 T2 AB 0.0000000000-0.0000002881 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.508759732768 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62939383E-06. Largest element of DIIS residual : 0.33371360E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 39 ] 0.04462 [ 10 52 ] 0.04462 [ 8 41 ] 0.01209 [ 10 54 ] 0.01209 [ 6 19 ] 0.01199 [ 9 46 ] 0.01035 [ 11 59 ] 0.01035 [ 7 17 ]-0.00963 [ 8 43 ] 0.00836 [ 10 56 ] 0.00836 [ 8 38 ]-0.00745 [ 10 51 ]-0.00745 [ 6 14 ]-0.00740 [ 7 13 ]-0.00734 [ 8 47 ] 0.00708 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0743177827. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 52 52]-0.05302 [ 9 9 39 39]-0.05302 [ 10 10 52 52]-0.04645 [ 8 8 39 39]-0.04645 [ 11 9 52 39]-0.04040 [ 9 11 39 52]-0.04040 [ 10 8 52 39]-0.02986 [ 8 10 39 52]-0.02986 [ 11 11 54 52]-0.02478 [ 11 11 52 54]-0.02478 [ 9 9 41 39]-0.02478 [ 9 9 39 41]-0.02478 [ 6 6 39 39]-0.02105 [ 6 6 52 52]-0.02105 [ 11 7 52 19]-0.02052 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3447250346. ----------------------------------------------------------------------------- CPU: This iteration required 1.3 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019 0.0000002227 10 52 T2 AB 0.0000000000-0.0000000613 9 11 52 39 ------------------------------------------------------------------- The total correlation energy is -0.508759730702 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.22270902E-06. Largest element of DIIS residual : 0.12115298E-06. CPU: This iteration required 2.2 seconds. Iteration Nr. 12 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006 0.0000000935 6 12 T2 AB 0.0000000000-0.0000000489 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.508759784938 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.93535482E-07. Largest element of DIIS residual : 0.36642298E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.508759786380 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5136887294669550 -188.176233356428 DIIS 1 -0.4888045155513556 -188.151349142513 DIIS 2 -0.5093525996417752 -188.171897226603 DIIS 3 -0.5065908003339240 -188.169135427295 DIIS 4 -0.5085922972319805 -188.171136924193 DIIS 5 -0.5087555603957068 -188.171300187357 DIIS 6 -0.5087607885399347 -188.171305415501 DIIS 7 -0.5087606245693241 -188.171305251531 DIIS 8 -0.5087597172862861 -188.171304344248 DIIS 9 -0.5087592292790762 -188.171303856241 DIIS 10 -0.5087597327679556 -188.171304359729 DIIS 11 -0.5087597307022548 -188.171304357664 DIIS 12 -0.5087597863795571 -188.171304413341 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171304413341 -------------------------------------------------------------------------------- CCSD(T) energy -188.192421168060 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 51.8000 seconds. 8.25 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.509449838957 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.543779143356 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28024470E-01. Largest element of DIIS residual : -0.28024470E-01. The total correlation energy is -0.529435571786 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11144338E-01. Largest element of DIIS residual : -0.14404616E-02. The total correlation energy is -0.533800911789 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.74680527E-03. Largest element of DIIS residual : -0.39013352E-03. The total correlation energy is -0.533590782195 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17035936E-03. Largest element of DIIS residual : -0.14099713E-03. The total correlation energy is -0.533596530061 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.52841356E-04. Largest element of DIIS residual : 0.37725035E-04. The total correlation energy is -0.533606121938 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22730244E-04. Largest element of DIIS residual : -0.14414526E-04. The total correlation energy is -0.533608667379 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.52537515E-05. Largest element of DIIS residual : 0.33687749E-05. The total correlation energy is -0.533608881067 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.25993007E-05. Largest element of DIIS residual : -0.13368710E-05. The total correlation energy is -0.533609105139 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.47951325E-06. Largest element of DIIS residual : -0.43153642E-06. The total correlation energy is -0.533608957143 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.21660815E-06. Largest element of DIIS residual : -0.10954170E-06. The total correlation energy is -0.533608985257 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.63514218E-07. Largest element of DIIS residual : -0.31122419E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.533608969669 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5094498389565588 -188.171994465918 DIIS 1 -0.5437791433559287 -188.206323770317 DIIS 2 -0.5294355717856707 -188.191980198747 DIIS 3 -0.5338009117886766 -188.196345538750 DIIS 4 -0.5335907821947694 -188.196135409156 DIIS 5 -0.5335965300606328 -188.196141157022 DIIS 6 -0.5336061219377526 -188.196150748899 DIIS 7 -0.5336086673790519 -188.196153294341 DIIS 8 -0.5336088810667530 -188.196153508028 DIIS 9 -0.5336091051392211 -188.196153732101 DIIS 10 -0.5336089571425596 -188.196153584104 DIIS 11 -0.5336089696694715 -188.196153596631 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 17.7300 seconds. 3.00 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0754840052 a.u. W(abef) AB contribution = 0.0839431152 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 0.160000085830688 processed 105352 ao basis integrals from 176 buffers. Total CPU time : 0.169999837875366 processed 287676 ao basis integrals from 480 buffers. Total CPU time : 4.000020027160645E-002 processed 159057 ao basis integrals from 266 buffers. Total CPU time : 2.999997138977051E-002 processed 123264 ao basis integrals from 206 buffers. The iterative expansion of D(ai) converged after 18 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98306 1.98203 1.96139 1.95829 1.95287 1.95287 1.93566 1.93566 0.07014 0.07014 0.03801 0.01733 0.01392 0.01392 0.01254 0.01098 0.00758 0.00758 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00305 0.00305 0.00202 0.00202 0.00147 0.00122 0.00122 0.00122 0.00116 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00037 0.00037 0.00036 0.00036 0.00034 0.00034 0.00033 0.00033 0.00021 0.00012 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 4.0100 seconds. 0.75 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.2600 seconds. 0.50 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.1100 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0007537268 O #2 z 1.6929882835 O #3 z -1.6922345567 C #1 0.0000000000 0.0000000000 -0.0007537268 O #2 0.0000000000 0.0000000000 1.6929882835 O #3 0.0000000000 0.0000000000 -1.6922345567 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0070664118 O #2 z -33.6177716665 O #3 z 33.6107052547 C #1 0.0000000000 0.0000000000 0.0070664118 O #2 0.0000000000 0.0000000000 -33.6177716665 O #3 0.0000000000 0.0000000000 33.6107052547 Reorthonormalization gradient ----------------------------- C #1 z -0.0002378757 O #2 z 0.7597296093 O #3 z -0.7594917336 C #1 0.0000000000 0.0000000000 -0.0002378757 O #2 0.0000000000 0.0000000000 0.7597296093 O #3 0.0000000000 0.0000000000 -0.7594917336 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.00041282 -0.00104928 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.14 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0033450656 O #2 z 17.9136213608 O #3 z -17.9102762952 C #1 0.0000000000 0.0000000000 -0.0033450656 O #2 0.0000000000 0.0000000000 17.9136213608 O #3 0.0000000000 0.0000000000 -17.9102762952 Evaluation of 2e integral derivatives required 2.11 seconds. Molecular gradient ------------------ C #1 z -0.0003425465 O #2 z 0.0318223824 O #3 z -0.0314798359 C #1 0.0000000000 0.0000000000 -0.0003425465 O #2 0.0000000000 0.0000000000 0.0318223824 O #3 0.0000000000 0.0000000000 -0.0314798359 Molecular gradient norm 0.448E-01 Total dipole moment ------------------- au Debye z -0.00041258 -0.00104869 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.2500 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192421168060 there are 0 more gradients Vibrational frequencies (cm-1) : 1 1389.16790 0.00000 Vibrational frequencies (cm-1) : 1 616.36995 27.07302 Vibrational frequencies (cm-1) : 1 2475.53013 663.79107 @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3905321979 0.3905321979 Rotational constants (in MHz): 11707.8623932538 11707.8623932538 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** @GEOPT-W, Archive file not created for single-point calculation. masses used (in AMU) in vibrational analysis: 12.000000000 15.994914630 15.994914630 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000 0.0000 --------- SGu- 871.6799 108.2921 VIBRATION SGg+ 1389.1698 0.0000 VIBRATION SGu- 2475.5335 663.7911 VIBRATION ---------------------------------------------------------------- Normal Coordinates SGu- SGg+ SGu- 871.68 1389.17 2475.53 VIBRATION VIBRATION VIBRATION C 0.852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8528 O -0.369 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 -0.3693 O -0.369 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 -0.3693 ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q7 SGu- 0.333292 0.000000 0.000000 Q8 SGg+ 0.000000 0.000000 0.000000 Q9 SGu- 0.000000 0.000000 0.825169 ---------------------------------------------------------------- --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 0.000000E+00 0.000000E+00 R5 0.000000E+00 0.000000E+00 SI 0.100000E+81 A-reduced centrifugal distortion parameters DJ 0.370145E-02 0.123467E-06 DK 0.370145E-02 0.123467E-06 DJK -.740291E-02 -.246934E-06 DELJ 0.370145E-02 0.123467E-06 DELK 0.370145E-02 0.123467E-06 DELJK -.740291E-02 -.246934E-06 delJ 0.000000E+00 0.000000E+00 delK 0.000000E+00 0.000000E+00 S-reduced centrifugal distortion parameters DJ 0.370145E-02 0.123467E-06 DK 0.370145E-02 0.123467E-06 DJK -.740291E-02 -.246934E-06 D1 0.000000E+00 0.000000E+00 D2 0.000000E+00 0.000000E+00 ------------------------------------------------------------ null vector returned from NORMAL Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000 5 0.0000 6 0.0000 7 871.6799 8 1389.1698 9 2475.5335 Zero-point vibrational energy: 6.7710 kcal/mol = 28.3299 kJ/mol. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xcubic @GETMEM-I, Allocated 1907 MB of main memory. @GETREC: requested length of vector SVAVA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOB is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVB is longer than actual Actual -- 4 Requested -- 8 back @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcubic finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3886823192 0.3886823192 Rotational constants (in MHz): 11652.4044177746 11652.4044177746 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. @CHRTABLE-I, There are 14 unique irreducible representations. @CHRTABLE-I, There are 8 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1g 1.00 1.00 0.00 0.00 2 A1u 0.00 0.00 0.00 0.00 3 A2g 0.00 0.00 0.00 0.00 4 E1g 1.00 0.00 0.00 1.00 5 E1u 2.00 1.00 1.00 0.00 6 E2u 0.00 0.00 0.00 0.00 7 E2g 0.00 0.00 0.00 0.00 8 E3g 0.00 0.00 0.00 0.00 9 E3u 0.00 0.00 0.00 0.00 10 B1u 0.00 0.00 0.00 0.00 11 B2g 0.00 0.00 0.00 0.00 12 B2u 0.00 0.00 0.00 0.00 13 B1g 0.00 0.00 0.00 0.00 14 A2u 2.00 1.00 1.00 0.00 Total number of calculations required : 4 Number of single-point energy calculations : 0 Number of energy gradient calculations : 4 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3886510894 0.3886510894 Rotational constants (in MHz): 11651.4681727251 11651.4681727251 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.200449114192347 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.1699432059 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 16091 integrals of symmetry type I I I I @TWOEL-I, 100347 integrals of symmetry type I J I J @TWOEL-I, 60279 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345489. @MOLECU-I, Two electron integrals required 0.21000 seconds. @CHECKOUT-I, Total execution time : 0.2200 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.169943205881012 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.566986862289127 0.5191228685D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.824380159593431 0.4250870261D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 3 -182.650343527510415 0.4255883346D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.381390599746908 0.3277578704D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 5 -184.465738157251678 0.3277598252D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.808695551056417 0.7470209876D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.669362354361283 0.7038845655D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.053509944180234 0.5419120572D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.661738054071861 0.2730369319D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.661966431876692 0.3722663031D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662007346607766 0.1323280581D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662008519028291 0.5201321668D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662008671144633 0.2278085152D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662008681575969 0.6557193746D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662008681944826 0.1257793734D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662008681948407 0.5285559753D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662008681948009 0.1248315082D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662008681948407 0.5194612163D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662008681948464 0.8585036626D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662008681948009 0.2279134659D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662008681948066 0.2469001670D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 21.9999999999999 E(SCF)= -187.662008681948237 0.4945210907D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6644233627 -562.3075555337 SGu+ B1u (5) 2 1 -20.6643939845 -562.3067561121 SGg+ Ag (1) 3 2 -11.4790244652 -312.3601405981 SGg+ Ag (1) 4 3 -1.5356882465 -41.7882023036 SGg+ Ag (1) 5 41 -1.4827601847 -40.3479564981 SGu+ B1u (5) 6 4 -0.8041932525 -21.8832112577 SGg+ Ag (1) 7 42 -0.7455495776 -20.2874357132 SGu+ B1u (5) 8 28 -0.7145658890 -19.4443266688 PIu B3u (3) 9 20 -0.7145658890 -19.4443266686 PIu B2u (2) 10 54 -0.5445248751 -14.8172753758 PIg B3g (6) 11 61 -0.5445248751 -14.8172753757 PIg B2g (7) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0547623567 1.4901595060 SGg+ Ag (1) 13 29 0.0859747001 2.3394905622 PIu B3u (3) 14 21 0.0859747001 2.3394905622 PIu B2u (2) 15 43 0.0928874515 2.5275960938 SGu+ B1u (5) 16 6 0.1991447196 5.4190034015 SGg+ Ag (1) 17 30 0.2033810626 5.5342801549 PIu B3u (3) 18 22 0.2033810626 5.5342801550 PIu B2u (2) 19 62 0.2137191144 5.8155928511 PIg B2g (7) 20 55 0.2137191144 5.8155928511 PIg B3g (6) 21 7 0.2489688845 6.7747878739 SGg+ Ag (1) 22 44 0.2685411528 7.3073763806 SGu+ B1u (5) 23 31 0.2990292712 8.1370002722 PIu B3u (3) 24 23 0.2990292712 8.1370002722 PIu B2u (2) 25 45 0.3668177128 9.9816175749 SGu+ B1u (5) 26 8 0.4032469218 10.9729067630 DEg Ag (1) 27 36 0.4032469218 10.9729067630 DEg B1g (4) 28 9 0.4990711185 13.5804157599 SGg+ Ag (1) 29 63 0.7014394119 19.0871370625 PIg B2g (7) 30 56 0.7014394119 19.0871370626 PIg B3g (6) 31 32 0.7244055651 19.7120778734 PIu B3u (3) 32 24 0.7244055651 19.7120778734 PIu B2u (2) 33 10 0.7263624909 19.7653285319 SGg+ Ag (1) 34 46 0.7872586272 21.4223966706 SGu+ B1u (5) 35 11 0.9473594004 25.7789602582 SGg+ Ag (1) 36 68 0.9680528085 26.3420565299 DEu Au (8) 37 47 0.9680528085 26.3420565299 DEu B1u (5) 38 64 1.0877329937 29.5987199858 PIg B2g (7) 39 57 1.0877329937 29.5987199859 PIg B3g (6) 40 48 1.1031099219 30.0171474801 SGu+ B1u (5) 41 37 1.1650038558 31.7013670709 DEg B1g (4) 42 12 1.1650038558 31.7013670709 DEg Ag (1) 43 33 1.3125196352 35.7154755630 PIu B3u (3) 44 25 1.3125196352 35.7154755630 PIu B2u (2) 45 13 1.3237707697 36.0216345030 SGg+ Ag (1) 46 49 1.5831868455 43.0807049116 SGu+ B1u (5) 47 14 1.6178869995 44.0249441203 DEg Ag (1) 48 38 1.6178869995 44.0249441203 DEg B1g (4) 49 34 1.7758876169 48.3243595651 PIu B3u (3) 50 26 1.7758876169 48.3243595651 PIu B2u (2) 51 65 1.7759775160 48.3268058434 PIg B2g (7) 52 58 1.7759775160 48.3268058434 PIg B3g (6) 53 50 1.9090650429 51.9483016197 SGu+ B1u (5) 54 66 2.2859516522 62.2039078022 PIg B2g (7) 55 59 2.2859516522 62.2039078022 PIg B3g (6) 56 15 2.6115128110 71.0628774505 SGg+ Ag (1) 57 51 2.7593306305 75.0852048707 SGu+ B1u (5) 58 16 2.8076530780 76.4001255376 SGg+ Ag (1) 59 52 3.5175099721 95.7163139400 DEu B1u (5) 60 69 3.5175099721 95.7163139400 DEu Au (8) 61 35 3.6095704394 98.2214066516 PIu B3u (3) 62 27 3.6095704394 98.2214066516 PIu B2u (2) 63 17 3.6341244428 98.8895550600 DEg Ag (1) 64 39 3.6341244428 98.8895550600 DEg B1g (4) 65 18 3.6955034771 100.5597635225 SGg+ Ag (1) 66 60 3.9316876165 106.9866607916 PIg B3g (6) 67 67 3.9316876165 106.9866607916 PIg B2g (7) 68 19 4.0627131055 110.5520456627 SGg+ Ag (1) 69 53 4.2012074697 114.3206689639 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.4100 seconds. 0.00 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16091 AO integrals were read. 15039 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60279 AO integrals were read. 35825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100347 AO integrals were read. 62216 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82263 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6643940 1 36 0.2990293 3 2 -11.4790245 1 37 0.7244056 3 3 -1.5356882 1 38 1.3125196 3 4 -0.8041933 1 39 1.7758876 3 5 -0.7145659 2 40 3.6095704 3 6 -0.7145659 3 41 0.4032469 4 7 -20.6644234 5 42 1.1650039 4 8 -1.4827602 5 43 1.6178870 4 9 -0.7455496 5 44 3.6341244 4 10 -0.5445249 6 45 0.0928875 5 11 -0.5445249 7 46 0.2685412 5 12 0.0547624 1 47 0.3668177 5 13 0.1991447 1 48 0.7872586 5 14 0.2489689 1 49 0.9680528 5 15 0.4032469 1 50 1.1031099 5 16 0.4990711 1 51 1.5831868 5 17 0.7263625 1 52 1.9090650 5 18 0.9473594 1 53 2.7593306 5 19 1.1650039 1 54 3.5175100 5 20 1.3237708 1 55 4.2012075 5 21 1.6178870 1 56 0.2137191 6 22 2.6115128 1 57 0.7014394 6 23 2.8076531 1 58 1.0877330 6 24 3.6341244 1 59 1.7759775 6 25 3.6955035 1 60 2.2859517 6 26 4.0627131 1 61 3.9316876 6 27 0.0859747 2 62 0.2137191 7 28 0.2033811 2 63 0.7014394 7 29 0.2990293 2 64 1.0877330 7 30 0.7244056 2 65 1.7759775 7 31 1.3125196 2 66 2.2859517 7 32 1.7758876 2 67 3.9316876 7 33 3.6095704 2 68 0.9680528 8 34 0.0859747 3 69 3.5175100 8 35 0.2033811 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.5200 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144478 PPHH 28151 PHPH 15958 PHHH 6323 HHHH 433 TOTAL 195343 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662008681948 a.u. E2(AA) = -0.072170267642 a.u. E2(AB) = -0.370244750424 a.u. E2(TOT) = -0.514585285707 a.u. Total MP2 energy = -188.176593967655 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05240 [ 10 10 28 28]-0.05240 [ 6 6 35 35]-0.04552 [ 5 5 28 28]-0.04552 [ 11 10 35 28]-0.04444 [ 10 11 28 35]-0.04444 [ 6 5 35 28]-0.03509 [ 5 6 28 35]-0.03509 [ 11 9 35 16]-0.02304 [ 9 11 16 35]-0.02304 [ 10 9 28 16]-0.02304 [ 9 10 16 28]-0.02304 [ 11 11 36 35]-0.02216 [ 11 11 35 36]-0.02216 [ 10 10 29 28]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3302308014. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0300 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05240 [ 10 10 28 28]-0.05240 [ 6 6 35 35]-0.04552 [ 5 5 28 28]-0.04552 [ 11 10 35 28]-0.04444 [ 10 11 28 35]-0.04444 [ 6 5 35 28]-0.03509 [ 5 6 28 35]-0.03509 [ 11 9 35 16]-0.02304 [ 9 11 16 35]-0.02304 [ 10 9 28 16]-0.02304 [ 9 10 16 28]-0.02304 [ 11 11 36 35]-0.02216 [ 11 11 35 36]-0.02216 [ 10 10 29 28]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3302308014. ----------------------------------------------------------------------------- The total correlation energy is -0.514585285707 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 1.5 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005643978 0.0402475347 5 28 T2 AB 0.0000008973 0.0107840483 10 11 28 35 ------------------------------------------------------------------- The total correlation energy is -0.489295619176 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40247535E-01. Largest element of DIIS residual : 0.40247535E-01. CPU: This iteration required 2.3 seconds. Iteration Nr. 2 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000938861-0.0055245270 6 35 T2 AB 0.0000005724-0.0096251921 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.510094949524 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.96251921E-02. Largest element of DIIS residual : -0.52194763E-02. CPU: This iteration required 0.6 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000756363 0.0056442678 5 28 T2 AB 0.0000001292-0.0010502466 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.507259560416 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56442678E-02. Largest element of DIIS residual : 0.24200432E-02. CPU: This iteration required 0.9 seconds. Iteration Nr. 4 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000093501 0.0005047917 5 28 T2 AB 0.0000000320-0.0005278609 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509280411329 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52786094E-03. Largest element of DIIS residual : -0.36036335E-03. CPU: This iteration required 1.4 seconds. Iteration Nr. 5 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039397 0.0002105797 5 28 T2 AB 0.0000000102-0.0001773848 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509448076234 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.21057969E-03. Largest element of DIIS residual : 0.13058789E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04501 [ 6 35 ] 0.04501 [ 4 16 ] 0.01207 [ 5 29 ] 0.01187 [ 6 36 ] 0.01187 [ 11 65 ]-0.01045 [ 10 59 ]-0.01045 [ 9 47 ] 0.00961 [ 5 30 ] 0.00841 [ 6 37 ] 0.00841 [ 5 27 ]-0.00758 [ 6 34 ]-0.00758 [ 4 13 ]-0.00743 [ 9 45 ]-0.00732 [ 6 39 ] 0.00720 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0748326544. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05328 [ 10 10 28 28]-0.05328 [ 6 6 35 35]-0.04684 [ 5 5 28 28]-0.04684 [ 11 10 35 28]-0.04062 [ 10 11 28 35]-0.04062 [ 6 5 35 28]-0.03007 [ 5 6 28 35]-0.03007 [ 11 11 36 35]-0.02455 [ 11 11 35 36]-0.02455 [ 10 10 29 28]-0.02455 [ 10 10 28 29]-0.02455 [ 4 4 35 35]-0.02122 [ 4 4 28 28]-0.02122 [ 11 9 35 16]-0.02071 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3454358751. ----------------------------------------------------------------------------- CPU: This iteration required 1.5 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009329-0.0000544998 4 16 T2 AB 0.0000000027-0.0000337676 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509453332371 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.54499799E-04. Largest element of DIIS residual : -0.34753556E-04. CPU: This iteration required 1.4 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002885-0.0000165143 4 16 T2 AB 0.0000000010 0.0000136162 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509453191111 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16514253E-04. Largest element of DIIS residual : 0.11216469E-04. CPU: This iteration required 0.7 seconds. Iteration Nr. 8 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001049-0.0000058257 4 14 T2 AB 0.0000000003 0.0000035999 5 5 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509452307948 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.58257117E-05. Largest element of DIIS residual : 0.23045363E-05. CPU: This iteration required 1.2 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000260-0.0000011768 4 14 T2 AB 0.0000000001 0.0000009483 6 5 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509451773381 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11767510E-05. Largest element of DIIS residual : 0.11769131E-05. CPU: This iteration required 1.0 seconds. Iteration Nr. 10 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000083 0.0000006463 4 12 T2 AB 0.0000000000-0.0000003090 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509452302077 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.64629192E-06. Largest element of DIIS residual : 0.34337453E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04510 [ 6 35 ] 0.04510 [ 4 16 ] 0.01196 [ 5 29 ] 0.01189 [ 6 36 ] 0.01189 [ 11 65 ]-0.01045 [ 10 59 ]-0.01045 [ 9 47 ] 0.00960 [ 5 30 ] 0.00842 [ 6 37 ] 0.00842 [ 5 27 ]-0.00760 [ 6 34 ]-0.00760 [ 4 13 ]-0.00740 [ 9 45 ]-0.00732 [ 6 39 ] 0.00719 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0749134566. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05336 [ 10 10 28 28]-0.05336 [ 6 6 35 35]-0.04679 [ 5 5 28 28]-0.04679 [ 11 10 35 28]-0.04065 [ 10 11 28 35]-0.04065 [ 6 5 35 28]-0.03006 [ 5 6 28 35]-0.03006 [ 11 11 36 35]-0.02459 [ 11 11 35 36]-0.02459 [ 10 10 29 28]-0.02459 [ 10 10 28 29]-0.02459 [ 4 4 35 35]-0.02119 [ 4 4 28 28]-0.02119 [ 11 9 35 16]-0.02070 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3454318185. ----------------------------------------------------------------------------- CPU: This iteration required 1.2 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000038 0.0000002327 5 28 T2 AB 0.0000000000-0.0000000638 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509452291808 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.23271720E-06. Largest element of DIIS residual : 0.12799481E-06. CPU: This iteration required 2.2 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000959 4 12 T2 AB 0.0000000000-0.0000000516 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509452349191 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.95857892E-07. Largest element of DIIS residual : 0.37640004E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509452350270 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5145852857070343 -188.176593967655 DIIS 1 -0.4892956191761060 -188.151304301124 DIIS 2 -0.5100949495239294 -188.172103631472 DIIS 3 -0.5072595604162475 -188.169268242364 DIIS 4 -0.5092804113290880 -188.171289093277 DIIS 5 -0.5094480762339526 -188.171456758182 DIIS 6 -0.5094533323705580 -188.171462014319 DIIS 7 -0.5094531911105586 -188.171461873059 DIIS 8 -0.5094523079475468 -188.171460989896 DIIS 9 -0.5094517733806831 -188.171460455329 DIIS 10 -0.5094523020774554 -188.171460984026 DIIS 11 -0.5094522918081733 -188.171460973756 DIIS 12 -0.5094523502699146 -188.171461032218 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171461032218 -------------------------------------------------------------------------------- CCSD(T) energy -188.192724399623 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 33.8900 seconds. 5.25 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.510154415545 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544778276592 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28430125E-01. Largest element of DIIS residual : -0.28430125E-01. The total correlation energy is -0.530192065620 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11353957E-01. Largest element of DIIS residual : -0.14563227E-02. The total correlation energy is -0.534649209207 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.76099235E-03. Largest element of DIIS residual : -0.39535463E-03. The total correlation energy is -0.534434603532 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17129852E-03. Largest element of DIIS residual : -0.14165597E-03. The total correlation energy is -0.534440070323 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53272556E-04. Largest element of DIIS residual : 0.38027243E-04. The total correlation energy is -0.534449766623 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22867692E-04. Largest element of DIIS residual : -0.14496161E-04. The total correlation energy is -0.534452356365 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.53192831E-05. Largest element of DIIS residual : 0.34071794E-05. The total correlation energy is -0.534452576810 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26224393E-05. Largest element of DIIS residual : -0.13551137E-05. The total correlation energy is -0.534452812943 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48490003E-06. Largest element of DIIS residual : -0.44126271E-06. The total correlation energy is -0.534452659798 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.22102959E-06. Largest element of DIIS residual : -0.11124963E-06. The total correlation energy is -0.534452689919 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.65583799E-07. Largest element of DIIS residual : -0.31330954E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534452673625 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5101544155448423 -188.172163097493 DIIS 1 -0.5447782765918757 -188.206786958540 DIIS 2 -0.5301920656199770 -188.192200747568 DIIS 3 -0.5346492092071080 -188.196657891155 DIIS 4 -0.5344346035317917 -188.196443285480 DIIS 5 -0.5344400703232468 -188.196448752271 DIIS 6 -0.5344497666234614 -188.196458448572 DIIS 7 -0.5344523563650038 -188.196461038313 DIIS 8 -0.5344525768102667 -188.196461258758 DIIS 9 -0.5344528129429285 -188.196461494891 DIIS 10 -0.5344526597983463 -188.196461341747 DIIS 11 -0.5344526736245813 -188.196461355573 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 14.9300 seconds. 3.00 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0757138058 a.u. W(abef) AB contribution = 0.0842529281 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 1.999998092651367E-002 processed 16091 ao basis integrals from 27 buffers. Total CPU time : 0.109999895095825 processed 100347 ao basis integrals from 168 buffers. Total CPU time : 9.000015258789062E-002 processed 60279 ao basis integrals from 101 buffers. Total CPU time : 0.289999961853027 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98301 1.98200 1.96120 1.95801 1.95263 1.95263 1.93541 1.93541 0.07056 0.07056 0.03836 0.01746 0.01396 0.01396 0.01255 0.01096 0.00759 0.00759 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00148 0.00122 0.00122 0.00122 0.00117 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00038 0.00038 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 3.8600 seconds. 0.50 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.25 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z 3.3605480619 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 1.6802740309 O #2 2 0.0000000000 0.0000000000 -1.6802740309 Nuclear attraction integral gradient ------------------------------------ O #2 z -66.9082178232 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -33.4541089116 O #2 2 0.0000000000 0.0000000000 33.4541089116 Reorthonormalization gradient ----------------------------- O #2 z 1.5090862098 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.7545431049 O #2 2 0.0000000000 0.0000000000 -0.7545431049 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z 35.6541227945 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 17.8270613972 O #2 2 0.0000000000 0.0000000000 -17.8270613972 Evaluation of 2e integral derivatives required 2.00 seconds. Molecular gradient ------------------ O #2 z 0.0510259037 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.0255129519 O #2 2 0.0000000000 0.0000000000 -0.0255129519 Molecular gradient norm 0.510E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.0800 seconds. 0.75 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192724399623 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3887135527 0.3887135527 Rotational constants (in MHz): 11653.3407756756 11653.3407756756 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 3 X Y Z 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000000000000000 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.200272309397386 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.1746175023 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 16091 integrals of symmetry type I I I I @TWOEL-I, 100347 integrals of symmetry type I J I J @TWOEL-I, 60279 integrals of symmetry type I I J J @TWOEL-I, 168772 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 345489. @MOLECU-I, Two electron integrals required 0.20000 seconds. @CHECKOUT-I, Total execution time : 0.2100 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.25 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 19 2 8 3 8 4 4 5 14 6 7 7 7 8 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 219998 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 1 1 0 3 1 1 0 Beta population by irrep: 4 1 1 0 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.174617502256730 0.0000000000D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 1 -173.561424919636579 0.5201132863D+01 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 2 -169.811321982455468 0.4252479775D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 3 -182.651703881732971 0.4257497500D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 4 -181.383529524739089 0.3278674487D+02 current occupation vector 5 2 1 0 3 0 0 0 5 2 1 0 3 0 0 0 5 -184.468145168763215 0.3278694177D+02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 6 -185.811181245629683 0.7465321911D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 7 -186.670996636821997 0.7033833091D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 8 -187.054834670871401 0.5414544058D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 9 -187.661757542695341 0.2726447547D+00 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 10 -187.661985516143631 0.3716094424D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 11 -187.662026274987340 0.1321112160D-02 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 12 -187.662027437982175 0.5182133206D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 13 -187.662027588747776 0.2265551650D-03 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 14 -187.662027599116954 0.6534008274D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 15 -187.662027599483594 0.1255765864D-04 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 16 -187.662027599487004 0.5247206167D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 17 -187.662027599487573 0.1234095458D-06 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 18 -187.662027599486890 0.5130179459D-07 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 19 -187.662027599487459 0.8551019115D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 20 -187.662027599487402 0.2273665811D-08 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 21 -187.662027599486890 0.2463164672D-09 current occupation vector 4 1 1 0 3 1 1 0 4 1 1 0 3 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662027599487089 0.4955713617D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 2 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PUTMOS-I, Symmetry 5 Full 3 Partial 2 @PUTMOS-I, Symmetry 6 Full 1 Partial 3 @PUTMOS-I, Symmetry 7 Full 1 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6643996175 -562.3069093938 SGu+ B1u (5) 2 1 -20.6643702348 -562.3061098490 SGg+ Ag (1) 3 2 -11.4789776803 -312.3588675158 SGg+ Ag (1) 4 3 -1.5357404019 -41.7896215226 SGg+ Ag (1) 5 41 -1.4828116056 -40.3493557317 SGu+ B1u (5) 6 4 -0.8041822595 -21.8829121236 SGg+ Ag (1) 7 42 -0.7455663144 -20.2878911436 SGu+ B1u (5) 8 28 -0.7146060185 -19.4454186501 PIu B3u (3) 9 20 -0.7146060185 -19.4454186500 PIu B2u (2) 10 54 -0.5445294516 -14.8173999085 PIg B3g (6) 11 61 -0.5445294516 -14.8173999084 PIg B2g (7) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 5 0.0547653355 1.4902405656 SGg+ Ag (1) 13 29 0.0859727793 2.3394382947 PIu B3u (3) 14 21 0.0859727793 2.3394382947 PIu B2u (2) 15 43 0.0928871030 2.5275866114 SGu+ B1u (5) 16 6 0.1991460686 5.4190401075 SGg+ Ag (1) 17 30 0.2034487887 5.5361230771 PIu B3u (3) 18 22 0.2034487887 5.5361230772 PIu B2u (2) 19 62 0.2137175414 5.8155500473 PIg B2g (7) 20 55 0.2137175414 5.8155500473 PIg B3g (6) 21 7 0.2489889344 6.7753334609 SGg+ Ag (1) 22 44 0.2685449896 7.3074807836 SGu+ B1u (5) 23 31 0.2990317167 8.1370668175 PIu B3u (3) 24 23 0.2990317167 8.1370668175 PIu B2u (2) 25 45 0.3668163804 9.9815813193 SGu+ B1u (5) 26 8 0.4032487898 10.9729575938 DEg Ag (1) 27 36 0.4032487898 10.9729575938 DEg B1g (4) 28 9 0.4991438858 13.5823958590 SGg+ Ag (1) 29 63 0.7014433025 19.0872429313 PIg B2g (7) 30 56 0.7014433025 19.0872429313 PIg B3g (6) 31 32 0.7244042890 19.7120431477 PIu B3u (3) 32 24 0.7244042890 19.7120431478 PIu B2u (2) 33 10 0.7263948176 19.7662081850 SGg+ Ag (1) 34 46 0.7872650041 21.4225701945 SGu+ B1u (5) 35 11 0.9473666165 25.7791566186 SGg+ Ag (1) 36 68 0.9680649193 26.3423860824 DEu Au (8) 37 47 0.9680649193 26.3423860824 DEu B1u (5) 38 64 1.0877674594 29.5996578448 PIg B2g (7) 39 57 1.0877674594 29.5996578448 PIg B3g (6) 40 48 1.1032638034 30.0213348078 SGu+ B1u (5) 41 12 1.1650137547 31.7016364349 DEg Ag (1) 42 37 1.1650137547 31.7016364349 DEg B1g (4) 43 33 1.3125500945 35.7163044026 PIu B3u (3) 44 25 1.3125500945 35.7163044026 PIu B2u (2) 45 13 1.3237637754 36.0214441798 SGg+ Ag (1) 46 49 1.5833139782 43.0841643675 SGu+ B1u (5) 47 38 1.6179260888 44.0260077928 DEg B1g (4) 48 14 1.6179260888 44.0260077928 DEg Ag (1) 49 34 1.7759730285 48.3266837309 PIu B3u (3) 50 26 1.7759730285 48.3266837309 PIu B2u (2) 51 65 1.7760540809 48.3288892801 PIg B2g (7) 52 58 1.7760540809 48.3288892801 PIg B3g (6) 53 50 1.9091456267 51.9504944156 SGu+ B1u (5) 54 66 2.2859602795 62.2041425609 PIg B2g (7) 55 59 2.2859602795 62.2041425610 PIg B3g (6) 56 15 2.6117185969 71.0684771680 SGg+ Ag (1) 57 51 2.7592792543 75.0838068541 SGu+ B1u (5) 58 16 2.8077691320 76.4032835271 SGg+ Ag (1) 59 69 3.5175110720 95.7163438697 DEu Au (8) 60 52 3.5175110720 95.7163438697 DEu B1u (5) 61 35 3.6095406709 98.2205966092 PIu B3u (3) 62 27 3.6095406709 98.2205966093 PIu B2u (2) 63 17 3.6341403837 98.8899888342 DEg Ag (1) 64 39 3.6341403837 98.8899888342 DEg B1g (4) 65 18 3.6962474570 100.5800082453 SGg+ Ag (1) 66 60 3.9318769449 106.9918126802 PIg B3g (6) 67 67 3.9318769449 106.9918126802 PIg B2g (7) 68 19 4.0626802243 110.5511509184 SGg+ Ag (1) 69 53 4.2014422013 114.3270563365 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.3900 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 16091 AO integrals were read. 15037 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 60279 AO integrals were read. 35822 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 100347 AO integrals were read. 62217 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 168772 AO integrals were read. 82266 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6643702 1 36 0.2990317 3 2 -11.4789777 1 37 0.7244043 3 3 -1.5357404 1 38 1.3125501 3 4 -0.8041823 1 39 1.7759730 3 5 -0.7146060 2 40 3.6095407 3 6 -0.7146060 3 41 0.4032488 4 7 -20.6643996 5 42 1.1650138 4 8 -1.4828116 5 43 1.6179261 4 9 -0.7455663 5 44 3.6341404 4 10 -0.5445295 6 45 0.0928871 5 11 -0.5445295 7 46 0.2685450 5 12 0.0547653 1 47 0.3668164 5 13 0.1991461 1 48 0.7872650 5 14 0.2489889 1 49 0.9680649 5 15 0.4032488 1 50 1.1032638 5 16 0.4991439 1 51 1.5833140 5 17 0.7263948 1 52 1.9091456 5 18 0.9473666 1 53 2.7592793 5 19 1.1650138 1 54 3.5175111 5 20 1.3237638 1 55 4.2014422 5 21 1.6179261 1 56 0.2137175 6 22 2.6117186 1 57 0.7014433 6 23 2.8077691 1 58 1.0877675 6 24 3.6341404 1 59 1.7760541 6 25 3.6962475 1 60 2.2859603 6 26 4.0626802 1 61 3.9318769 6 27 0.0859728 2 62 0.2137175 7 28 0.2034488 2 63 0.7014433 7 29 0.2990317 2 64 1.0877675 7 30 0.7244043 2 65 1.7760541 7 31 1.3125501 2 66 2.2859603 7 32 1.7759730 2 67 3.9318769 7 33 3.6095407 2 68 0.9680649 8 34 0.0859728 3 69 3.5175111 8 35 0.2034488 3 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.3900 seconds. 0.25 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 144480 PPHH 28148 PHPH 15956 PHHH 6325 HHHH 433 TOTAL 195342 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662027599487 a.u. E2(AA) = -0.072165875491 a.u. E2(AB) = -0.370223647954 a.u. E2(TOT) = -0.514555398937 a.u. Total MP2 energy = -188.176582998424 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05239 [ 10 10 28 28]-0.05239 [ 6 6 35 35]-0.04551 [ 5 5 28 28]-0.04551 [ 11 10 35 28]-0.04443 [ 10 11 28 35]-0.04443 [ 6 5 35 28]-0.03508 [ 5 6 28 35]-0.03508 [ 11 9 35 16]-0.02303 [ 9 11 16 35]-0.02303 [ 10 9 28 16]-0.02303 [ 9 10 16 28]-0.02303 [ 11 11 36 35]-0.02216 [ 11 11 35 36]-0.02216 [ 10 10 29 28]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3302057769. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05239 [ 10 10 28 28]-0.05239 [ 6 6 35 35]-0.04551 [ 5 5 28 28]-0.04551 [ 11 10 35 28]-0.04443 [ 10 11 28 35]-0.04443 [ 6 5 35 28]-0.03508 [ 5 6 28 35]-0.03508 [ 11 9 35 16]-0.02303 [ 9 11 16 35]-0.02303 [ 10 9 28 16]-0.02303 [ 9 10 16 28]-0.02303 [ 11 11 36 35]-0.02216 [ 11 11 35 36]-0.02216 [ 10 10 29 28]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3302057769. ----------------------------------------------------------------------------- The total correlation energy is -0.514555398937 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.9 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005642369 0.0402326326 5 28 T2 AB 0.0000008971 0.0107785708 10 11 28 35 ------------------------------------------------------------------- The total correlation energy is -0.489279293607 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40232633E-01. Largest element of DIIS residual : 0.40232633E-01. CPU: This iteration required 1.5 seconds. Iteration Nr. 2 Generation of Intermediates required 0.1 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000938217-0.0055199270 6 35 T2 AB 0.0000005722-0.0096201404 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.510070198211 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.96201404E-02. Largest element of DIIS residual : -0.52178749E-02. CPU: This iteration required 0.8 seconds. Iteration Nr. 3 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000756095 0.0056418596 5 28 T2 AB 0.0000001292-0.0010498837 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.507237283372 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56418596E-02. Largest element of DIIS residual : 0.24189312E-02. CPU: This iteration required 0.6 seconds. Iteration Nr. 4 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000093446 0.0005044592 5 28 T2 AB 0.0000000320-0.0005275925 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509257486691 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52759255E-03. Largest element of DIIS residual : -0.36009022E-03. CPU: This iteration required 1.0 seconds. Iteration Nr. 5 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000039377 0.0002104521 5 28 T2 AB 0.0000000102-0.0001772868 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509425002966 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.21045215E-03. Largest element of DIIS residual : 0.13052792E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04500 [ 6 35 ] 0.04500 [ 4 16 ] 0.01207 [ 5 29 ] 0.01187 [ 6 36 ] 0.01187 [ 11 65 ]-0.01045 [ 10 59 ]-0.01045 [ 9 47 ] 0.00961 [ 5 30 ] 0.00841 [ 6 37 ] 0.00841 [ 5 27 ]-0.00757 [ 6 34 ]-0.00757 [ 4 13 ]-0.00743 [ 9 45 ]-0.00732 [ 6 39 ] 0.00719 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0748127848. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05327 [ 10 10 28 28]-0.05327 [ 6 6 35 35]-0.04683 [ 5 5 28 28]-0.04683 [ 11 10 35 28]-0.04062 [ 10 11 28 35]-0.04062 [ 6 5 35 28]-0.03007 [ 5 6 28 35]-0.03007 [ 11 11 36 35]-0.02456 [ 11 11 35 36]-0.02456 [ 10 10 29 28]-0.02456 [ 10 10 28 29]-0.02456 [ 4 4 35 35]-0.02121 [ 4 4 28 28]-0.02121 [ 11 9 35 16]-0.02071 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3454122907. ----------------------------------------------------------------------------- CPU: This iteration required 1.5 seconds. Iteration Nr. 6 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009322-0.0000544620 4 16 T2 AB 0.0000000027-0.0000337523 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509430258193 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.54462049E-04. Largest element of DIIS residual : -0.34730468E-04. CPU: This iteration required 1.4 seconds. Iteration Nr. 7 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002883-0.0000165048 4 16 T2 AB 0.0000000010 0.0000136072 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509430116152 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16504826E-04. Largest element of DIIS residual : 0.11210875E-04. CPU: This iteration required 1.1 seconds. Iteration Nr. 8 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001048-0.0000058188 4 14 T2 AB 0.0000000003 0.0000035972 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509429232145 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.58187890E-05. Largest element of DIIS residual : 0.23025611E-05. CPU: This iteration required 1.7 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000260-0.0000011761 4 14 T2 AB 0.0000000001 0.0000009474 6 5 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509428699175 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11761334E-05. Largest element of DIIS residual : 0.11743336E-05. CPU: This iteration required 1.2 seconds. Iteration Nr. 10 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.8 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000083 0.0000006457 4 12 T2 AB 0.0000000000-0.0000003083 10 10 28 28 ------------------------------------------------------------------- The total correlation energy is -0.509429227025 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.64573115E-06. Largest element of DIIS residual : 0.34306926E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 28 ] 0.04508 [ 6 35 ] 0.04508 [ 4 16 ] 0.01197 [ 5 29 ] 0.01190 [ 6 36 ] 0.01190 [ 11 65 ]-0.01045 [ 10 59 ]-0.01045 [ 9 47 ] 0.00960 [ 5 30 ] 0.00841 [ 6 37 ] 0.00841 [ 5 27 ]-0.00760 [ 6 34 ]-0.00760 [ 4 13 ]-0.00740 [ 9 45 ]-0.00732 [ 6 39 ] 0.00718 ----------------------------------------------------------------------------- Norm of T1AA vector ( 119 symmetry allowed elements): 0.0748935136. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05335 [ 10 10 28 28]-0.05335 [ 6 6 35 35]-0.04678 [ 5 5 28 28]-0.04678 [ 11 10 35 28]-0.04064 [ 10 11 28 35]-0.04064 [ 6 5 35 28]-0.03005 [ 5 6 28 35]-0.03005 [ 11 11 36 35]-0.02460 [ 11 11 35 36]-0.02460 [ 10 10 29 28]-0.02460 [ 10 10 28 29]-0.02460 [ 4 4 35 35]-0.02118 [ 4 4 28 28]-0.02118 [ 11 9 35 16]-0.02070 ----------------------------------------------------------------------------- Norm of T2AB vector ( 55832 symmetry allowed elements): 0.3454082462. ----------------------------------------------------------------------------- CPU: This iteration required 1.1 seconds. Iteration Nr. 11 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000038 0.0000002324 6 35 T2 AB 0.0000000000-0.0000000637 11 10 28 35 ------------------------------------------------------------------- The total correlation energy is -0.509429217019 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.23238834E-06. Largest element of DIIS residual : 0.12779226E-06. CPU: This iteration required 1.2 seconds. Iteration Nr. 12 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000011 0.0000000958 4 12 T2 AB 0.0000000000-0.0000000516 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509429274305 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.95782614E-07. Largest element of DIIS residual : 0.37610928E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509429275397 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5145553989365198 -188.176582998424 DIIS 1 -0.4892792936070827 -188.151306893094 DIIS 2 -0.5100701982107575 -188.172097797698 DIIS 3 -0.5072372833716902 -188.169264882859 DIIS 4 -0.5092574866905492 -188.171285086178 DIIS 5 -0.5094250029655700 -188.171452602453 DIIS 6 -0.5094302581926439 -188.171457857680 DIIS 7 -0.5094301161518862 -188.171457715639 DIIS 8 -0.5094292321450700 -188.171456831632 DIIS 9 -0.5094286991750876 -188.171456298662 DIIS 10 -0.5094292270248314 -188.171456826512 DIIS 11 -0.5094292170188743 -188.171456816506 DIIS 12 -0.5094292753967600 -188.171456874884 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171456874884 -------------------------------------------------------------------------------- CCSD(T) energy -188.192715342204 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 31.6600 seconds. 4.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.510130938025 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544744946973 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28416590E-01. Largest element of DIIS residual : -0.28416590E-01. The total correlation energy is -0.530166882316 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11346940E-01. Largest element of DIIS residual : -0.14557934E-02. The total correlation energy is -0.534620937580 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.76051607E-03. Largest element of DIIS residual : -0.39518014E-03. The total correlation energy is -0.534406482438 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17126740E-03. Largest element of DIIS residual : -0.14163414E-03. The total correlation energy is -0.534411958727 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53258209E-04. Largest element of DIIS residual : 0.38017277E-04. The total correlation energy is -0.534421651542 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22863121E-04. Largest element of DIIS residual : -0.14493441E-04. The total correlation energy is -0.534424239808 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.53170894E-05. Largest element of DIIS residual : 0.34058849E-05. The total correlation energy is -0.534424460028 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26216629E-05. Largest element of DIIS residual : -0.13544991E-05. The total correlation energy is -0.534424695749 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48470581E-06. Largest element of DIIS residual : -0.44094086E-06. The total correlation energy is -0.534424542778 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.22088089E-06. Largest element of DIIS residual : -0.11119416E-06. The total correlation energy is -0.534424572834 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.65519018E-07. Largest element of DIIS residual : -0.31319623E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534424556564 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5101309380254549 -188.172158537513 DIIS 1 -0.5447449469729935 -188.206772546460 DIIS 2 -0.5301668823158442 -188.192194481803 DIIS 3 -0.5346209375795062 -188.196648537067 DIIS 4 -0.5344064824375430 -188.196434081925 DIIS 5 -0.5344119587272531 -188.196439558214 DIIS 6 -0.5344216515416244 -188.196449251029 DIIS 7 -0.5344242398083888 -188.196451839295 DIIS 8 -0.5344244600281907 -188.196452059515 DIIS 9 -0.5344246957489267 -188.196452295236 DIIS 10 -0.5344245427780512 -188.196452142265 DIIS 11 -0.5344245565639041 -188.196452156051 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 12.6000 seconds. 2.00 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0757061444 a.u. W(abef) AB contribution = 0.0842425903 a.u. 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 Total CPU time : 3.999996185302734E-002 processed 16091 ao basis integrals from 27 buffers. Total CPU time : 0.150000095367432 processed 100347 ao basis integrals from 168 buffers. Total CPU time : 4.999971389770508E-002 processed 60279 ao basis integrals from 101 buffers. Total CPU time : 1.999998092651367E-002 processed 168772 ao basis integrals from 282 buffers. The iterative expansion of D(ai) converged after 16 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98301 1.98200 1.96121 1.95802 1.95264 1.95264 1.93542 1.93542 0.07054 0.07054 0.03835 0.01745 0.01396 0.01396 0.01255 0.01096 0.00759 0.00759 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00148 0.00122 0.00122 0.00122 0.00117 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00038 0.00038 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 5.6400 seconds. 1.00 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.1900 seconds. 0.50 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #2 z 3.3613686884 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 1.6806843442 O #2 2 0.0000000000 0.0000000000 -1.6806843442 Nuclear attraction integral gradient ------------------------------------ O #2 z -66.9188643626 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 -33.4594321813 O #2 2 0.0000000000 0.0000000000 33.4594321813 Reorthonormalization gradient ----------------------------- O #2 z 1.5094229297 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.7547114649 O #2 2 0.0000000000 0.0000000000 -0.7547114649 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.31 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #2 z 35.6597685570 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 17.8298842785 O #2 2 0.0000000000 0.0000000000 -17.8298842785 Evaluation of 2e integral derivatives required 1.61 seconds. Molecular gradient ------------------ O #2 z 0.0514311371 C #1 0.0000000000 0.0000000000 0.0000000000 O #2 1 0.0000000000 0.0000000000 0.0257155685 O #2 2 0.0000000000 0.0000000000 -0.0257155685 Molecular gradient norm 0.514E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 1.9200 seconds. 0.75 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192715342204 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3886823186 0.3886823192 240798852.5164012313 Rotational constants (in MHz): 11652.4043989660 11652.4044177746 ******************** ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.25 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 2.200360711794866 -0.000046171983112 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.1722801311 a.u. required memory for a1 array 5075680 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 91609 integrals of symmetry type I I I I @TWOEL-I, 268335 integrals of symmetry type I J I J @TWOEL-I, 148077 integrals of symmetry type I I J J @TWOEL-I, 164516 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 672537. @MOLECU-I, Two electron integrals required 0.28000 seconds. @CHECKOUT-I, Total execution time : 0.2900 seconds. 0.25 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0100 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 27 2 12 3 21 4 9 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 226766 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 4 1 Beta population by irrep: 5 1 4 1 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.172280131090943 0.0000000000D+00 current occupation vector 5 1 4 1 5 1 4 1 1 -173.564201435290954 0.5196195047D+01 current occupation vector 5 1 4 1 5 1 4 1 2 -169.817830495301337 0.4251677343D+02 current occupation vector 7 1 3 0 7 1 3 0 3 -182.651025668451155 0.4256692747D+02 current occupation vector 5 1 4 1 5 1 4 1 4 -181.382462689440729 0.3278127988D+02 current occupation vector 7 1 3 0 7 1 3 0 5 -184.466943841917782 0.3278147607D+02 current occupation vector 5 1 4 1 5 1 4 1 6 -185.809940294597652 0.7467761828D+00 current occupation vector 5 1 4 1 5 1 4 1 7 -186.670180613711295 0.7036335943D+00 current occupation vector 5 1 4 1 5 1 4 1 8 -187.054173187630738 0.5416829681D+00 current occupation vector 5 1 4 1 5 1 4 1 9 -187.661747803657590 0.2728406040D+00 current occupation vector 5 1 4 1 5 1 4 1 10 -187.661975979929366 0.3719371694D-02 current occupation vector 5 1 4 1 5 1 4 1 11 -187.662016816620849 0.1322196137D-02 current occupation vector 5 1 4 1 5 1 4 1 12 -187.662017984311603 0.5191706013D-03 current occupation vector 5 1 4 1 5 1 4 1 13 -187.662018135750259 0.2271800221D-03 current occupation vector 5 1 4 1 5 1 4 1 14 -187.662018146150785 0.6545585413D-04 current occupation vector 5 1 4 1 5 1 4 1 15 -187.662018146518335 0.1256780724D-04 current occupation vector 5 1 4 1 5 1 4 1 16 -187.662018146521461 0.5266186950D-06 current occupation vector 5 1 4 1 5 1 4 1 17 -187.662018146521859 0.1241172236D-06 current occupation vector 5 1 4 1 5 1 4 1 18 -187.662018146521973 0.5162214289D-07 current occupation vector 5 1 4 1 5 1 4 1 19 -187.662018146521746 0.8568244947D-08 current occupation vector 5 1 4 1 5 1 4 1 20 -187.662018146521859 0.2276375199D-08 current occupation vector 5 1 4 1 5 1 4 1 21 -187.662018146521461 0.2464465854D-09 current occupation vector 5 1 4 1 5 1 4 1 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662018146521802 0.4934819220D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 6 Partial 3 @PUTMOS-I, Symmetry 2 Full 3 Partial 0 @PUTMOS-I, Symmetry 3 Full 5 Partial 1 @PUTMOS-I, Symmetry 4 Full 2 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 40 -20.6644114913 -562.3072324949 B2 B2 (3) 2 1 -20.6643821108 -562.3064330117 A1 A1 (1) 3 2 -11.4790010749 -312.3595041147 A1 A1 (1) 4 3 -1.5357143223 -41.7889118619 A1 A1 (1) 5 41 -1.4827858911 -40.3486560050 B2 B2 (3) 6 4 -0.8041877567 -21.8830617101 A1 A1 (1) 7 42 -0.7455579456 -20.2876634164 B2 B2 (3) 8 28 -0.7145859512 -19.4448725894 E B1 (2) 9 5 -0.7145859510 -19.4448725859 E A1 (1) 10 61 -0.5445271626 -14.8173376207 E A2 (4) 11 43 -0.5445271620 -14.8173376057 E B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 6 0.0547638448 1.4901999991 A1 A1 (1) 13 29 0.0859737398 2.3394644313 E B1 (2) 14 7 0.0859737399 2.3394644359 E A1 (1) 15 44 0.0928872772 2.5275913506 B2 B2 (3) 16 8 0.1991453471 5.4190204768 A1 A1 (1) 17 30 0.2034149214 5.5352015021 E B1 (2) 18 9 0.2034149551 5.5352024186 E A1 (1) 19 45 0.2137183280 5.8155714516 E B2 (3) 20 62 0.2137183285 5.8155714664 E A2 (4) 21 10 0.2489789208 6.7750609777 A1 A1 (1) 22 46 0.2685430719 7.3074286005 B2 B2 (3) 23 31 0.2990304921 8.1370334952 E B1 (2) 24 11 0.2990304941 8.1370335487 E A1 (1) 25 47 0.3668170460 9.9815994304 B2 B2 (3) 26 12 0.4032478583 10.9729322467 E A1 (1) 27 32 0.4032478583 10.9729322467 E B1 (2) 28 13 0.4991075062 13.5814059173 A1 A1 (1) 29 48 0.7014413476 19.0871897355 E B2 (3) 30 63 0.7014413521 19.0871898593 E A2 (4) 31 14 0.7244049170 19.7120602360 E A1 (1) 32 33 0.7244049266 19.7120604989 E B1 (2) 33 15 0.7263786577 19.7657684531 A1 A1 (1) 34 49 0.7872618207 21.4224835707 B2 B2 (3) 35 16 0.9473630052 25.7790583518 A1 A1 (1) 36 50 0.9680588700 26.3422214718 E B2 (3) 37 64 0.9680588700 26.3422214718 E A2 (4) 38 51 1.0877500845 29.5991850490 E B2 (3) 39 65 1.0877502253 29.5991888799 E A2 (4) 40 52 1.1031870063 30.0192450531 B2 B2 (3) 41 17 1.1650088043 31.7015017281 E A1 (1) 42 34 1.1650088043 31.7015017281 E B1 (2) 43 35 1.3125348612 35.7158898855 E B1 (2) 44 18 1.3125348618 35.7158899019 E A1 (1) 45 19 1.3237672717 36.0215393180 A1 A1 (1) 46 53 1.5832503828 43.0824338489 B2 B2 (3) 47 36 1.6179065383 44.0254757987 E B1 (2) 48 20 1.6179065383 44.0254757987 E A1 (1) 49 37 1.7759303273 48.3255217728 E B1 (2) 50 21 1.7759303305 48.3255218593 E A1 (1) 51 54 1.7760157827 48.3278471315 E B2 (3) 52 66 1.7760157920 48.3278473868 E A2 (4) 53 55 1.9091053415 51.9493981985 B2 B2 (3) 54 67 2.2859559527 62.2040248230 E A2 (4) 55 56 2.2859559666 62.2040252028 E B2 (3) 56 22 2.6116157175 71.0656776773 A1 A1 (1) 57 57 2.7593049518 75.0845061198 B2 B2 (3) 58 23 2.8077110499 76.4017030336 A1 A1 (1) 59 68 3.5175105273 95.7163290466 E A2 (4) 60 58 3.5175105273 95.7163290466 E B2 (3) 61 24 3.6095555052 98.2210002691 E A1 (1) 62 38 3.6095555499 98.2210014858 E B1 (2) 63 25 3.6341324158 98.8897720171 E A1 (1) 64 39 3.6341324158 98.8897720171 E B1 (2) 65 26 3.6958754170 100.5698845204 A1 A1 (1) 66 59 3.9317822508 106.9892359217 E B2 (3) 67 69 3.9317822561 106.9892360669 E A2 (4) 68 27 4.0626966651 110.5515982973 A1 A1 (1) 69 60 4.2013248301 114.3238625020 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.4100 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 91609 AO integrals were read. 55754 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 148077 AO integrals were read. 83238 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 268335 AO integrals were read. 153128 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 164516 AO integrals were read. 84969 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6643821 1 36 0.2990305 2 2 -11.4790011 1 37 0.4032479 2 3 -1.5357143 1 38 0.7244049 2 4 -0.8041878 1 39 1.1650088 2 5 -0.7145860 1 40 1.3125349 2 6 -0.7145860 2 41 1.6179065 2 7 -20.6644115 3 42 1.7759303 2 8 -1.4827859 3 43 3.6095555 2 9 -0.7455579 3 44 3.6341324 2 10 -0.5445272 3 45 0.0928873 3 11 -0.5445272 4 46 0.2137183 3 12 0.0547638 1 47 0.2685431 3 13 0.0859737 1 48 0.3668170 3 14 0.1991453 1 49 0.7014413 3 15 0.2034150 1 50 0.7872618 3 16 0.2489789 1 51 0.9680589 3 17 0.2990305 1 52 1.0877501 3 18 0.4032479 1 53 1.1031870 3 19 0.4991075 1 54 1.5832504 3 20 0.7244049 1 55 1.7760158 3 21 0.7263787 1 56 1.9091053 3 22 0.9473630 1 57 2.2859560 3 23 1.1650088 1 58 2.7593050 3 24 1.3125349 1 59 3.5175105 3 25 1.3237673 1 60 3.9317823 3 26 1.6179065 1 61 4.2013248 3 27 1.7759303 1 62 0.2137183 4 28 2.6116157 1 63 0.7014414 4 29 2.8077110 1 64 0.9680589 4 30 3.6095555 1 65 1.0877502 4 31 3.6341324 1 66 1.7760158 4 32 3.6958754 1 67 2.2859560 4 33 4.0626967 1 68 3.5175105 4 34 0.0859737 2 69 3.9317823 4 35 0.2034149 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.5700 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 281053 PPHH 53658 PHPH 30087 PHHH 11592 HHHH 699 TOTAL 377089 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662018146522 a.u. E2(AA) = -0.072168071744 a.u. E2(AB) = -0.370234200207 a.u. E2(TOT) = -0.514570343696 a.u. Total MP2 energy = -188.176588490218 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05240 [ 10 10 15 15]-0.05239 [ 6 6 35 35]-0.04551 [ 5 5 15 15]-0.04551 [ 11 10 35 15]-0.04444 [ 10 11 15 35]-0.04444 [ 6 5 35 15]-0.03508 [ 5 6 15 35]-0.03508 [ 11 9 35 19]-0.02304 [ 9 11 19 35]-0.02304 [ 10 9 15 19]-0.02304 [ 9 10 19 15]-0.02304 [ 11 11 35 36]-0.02216 [ 11 11 36 35]-0.02216 [ 10 10 17 15]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3302182903. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1000 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05240 [ 10 10 15 15]-0.05239 [ 6 6 35 35]-0.04551 [ 5 5 15 15]-0.04551 [ 11 10 35 15]-0.04444 [ 10 11 15 35]-0.04444 [ 6 5 35 15]-0.03508 [ 5 6 15 35]-0.03508 [ 11 9 35 19]-0.02304 [ 9 11 19 35]-0.02304 [ 10 9 15 19]-0.02304 [ 9 10 19 15]-0.02304 [ 11 11 35 36]-0.02216 [ 11 11 36 35]-0.02216 [ 10 10 17 15]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3302182903. ----------------------------------------------------------------------------- The total correlation energy is -0.514570343696 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003408821 0.0402400843 6 35 T2 AB 0.0000004696 0.0107812485 11 10 35 15 ------------------------------------------------------------------- The total correlation energy is -0.489287457520 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40240084E-01. Largest element of DIIS residual : 0.40240084E-01. CPU: This iteration required 1.8 seconds. Iteration Nr. 2 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000566935-0.0055222270 6 35 T2 AB 0.0000002995-0.0096226665 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.510082574967 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.96226665E-02. Largest element of DIIS residual : -0.52186758E-02. CPU: This iteration required 1.5 seconds. Iteration Nr. 3 Generation of Intermediates required 0.7 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000456809 0.0056430638 6 35 T2 AB 0.0000000676-0.0010500652 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.507248423057 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56430638E-02. Largest element of DIIS residual : 0.24194872E-02. CPU: This iteration required 1.8 seconds. Iteration Nr. 4 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000056464 0.0005046255 6 35 T2 AB 0.0000000167-0.0005277268 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509268950182 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52772676E-03. Largest element of DIIS residual : -0.36022678E-03. CPU: This iteration required 1.7 seconds. Iteration Nr. 5 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000023792 0.0002105159 6 35 T2 AB 0.0000000054-0.0001773358 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509436540765 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.21051591E-03. Largest element of DIIS residual : 0.13055790E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04501 [ 5 15 ] 0.04501 [ 4 19 ] 0.01207 [ 5 17 ] 0.01187 [ 6 36 ] 0.01187 [ 11 66 ]-0.01045 [ 10 55 ]-0.01045 [ 9 48 ] 0.00961 [ 6 38 ] 0.00841 [ 5 20 ]-0.00841 [ 6 34 ]-0.00758 [ 5 13 ]-0.00758 [ 4 14 ]-0.00743 [ 9 45 ]-0.00732 [ 5 27 ] 0.00719 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0748227199. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05328 [ 10 10 15 15]-0.05328 [ 6 6 35 35]-0.04684 [ 5 5 15 15]-0.04684 [ 11 10 35 15]-0.04062 [ 10 11 15 35]-0.04062 [ 6 5 35 15]-0.03007 [ 5 6 15 35]-0.03007 [ 11 11 36 35]-0.02456 [ 11 11 35 36]-0.02456 [ 10 10 17 15]-0.02456 [ 10 10 15 17]-0.02456 [ 4 4 35 35]-0.02121 [ 4 4 15 15]-0.02121 [ 11 9 35 19]-0.02071 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3454240841. ----------------------------------------------------------------------------- CPU: This iteration required 1.2 seconds. Iteration Nr. 6 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.1 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005633-0.0000544809 4 19 T2 AB 0.0000000014-0.0000337600 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509441796447 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.54480923E-04. Largest element of DIIS residual : -0.34742011E-04. CPU: This iteration required 1.8 seconds. Iteration Nr. 7 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001742-0.0000165095 4 19 T2 AB 0.0000000005 0.0000136117 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509441654797 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16509539E-04. Largest element of DIIS residual : 0.11213671E-04. CPU: This iteration required 2.0 seconds. Iteration Nr. 8 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.0 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000633-0.0000058222 4 16 T2 AB 0.0000000002 0.0000035986 6 6 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509440771211 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.58222465E-05. Largest element of DIIS residual : 0.23035490E-05. CPU: This iteration required 1.5 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000157-0.0000011764 4 16 T2 AB 0.0000000000 0.0000009478 5 6 35 15 ------------------------------------------------------------------- The total correlation energy is -0.509440237443 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11764415E-05. Largest element of DIIS residual : 0.11756228E-05. CPU: This iteration required 1.1 seconds. Iteration Nr. 10 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000050 0.0000006460 4 12 T2 AB 0.0000000000-0.0000003086 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509440765716 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.64601161E-06. Largest element of DIIS residual : 0.34322194E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 35 ] 0.04509 [ 5 15 ] 0.04509 [ 4 19 ] 0.01196 [ 5 17 ] 0.01189 [ 6 36 ] 0.01189 [ 11 66 ]-0.01045 [ 10 55 ]-0.01045 [ 9 48 ] 0.00960 [ 6 38 ] 0.00842 [ 5 20 ]-0.00842 [ 6 34 ]-0.00760 [ 5 13 ]-0.00760 [ 4 14 ]-0.00740 [ 9 45 ]-0.00732 [ 5 27 ] 0.00718 ----------------------------------------------------------------------------- Norm of T1AA vector ( 197 symmetry allowed elements): 0.0749034854. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 11 11 35 35]-0.05335 [ 10 10 15 15]-0.05335 [ 6 6 35 35]-0.04678 [ 5 5 15 15]-0.04678 [ 11 10 35 15]-0.04064 [ 10 11 15 35]-0.04064 [ 6 5 35 15]-0.03006 [ 5 6 15 35]-0.03006 [ 11 11 36 35]-0.02459 [ 11 11 35 36]-0.02459 [ 10 10 17 15]-0.02459 [ 10 10 15 17]-0.02459 [ 4 4 35 35]-0.02119 [ 4 4 15 15]-0.02119 [ 11 9 35 19]-0.02070 ----------------------------------------------------------------------------- Norm of T2AB vector ( 106678 symmetry allowed elements): 0.3454200335. ----------------------------------------------------------------------------- CPU: This iteration required 2.1 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.9 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000002326 6 35 T2 AB 0.0000000000-0.0000000638 10 11 35 15 ------------------------------------------------------------------- The total correlation energy is -0.509440755579 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.23255273E-06. Largest element of DIIS residual : 0.12789351E-06. CPU: This iteration required 1.4 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.6 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000007 0.0000000958 4 12 T2 AB 0.0000000000-0.0000000516 11 11 35 35 ------------------------------------------------------------------- The total correlation energy is -0.509440812913 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.95820254E-07. Largest element of DIIS residual : 0.37625451E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509440813999 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5145703436959816 -188.176588490218 DIIS 1 -0.4892874575198350 -188.151305604042 DIIS 2 -0.5100825749674891 -188.172100721489 DIIS 3 -0.5072484230569684 -188.169266569579 DIIS 4 -0.5092689501819379 -188.171287096704 DIIS 5 -0.5094365407652466 -188.171454687287 DIIS 6 -0.5094417964468236 -188.171459942969 DIIS 7 -0.5094416547965489 -188.171459801318 DIIS 8 -0.5094407712113106 -188.171458917733 DIIS 9 -0.5094402374431188 -188.171458383965 DIIS 10 -0.5094407657163271 -188.171458912238 DIIS 11 -0.5094407555787011 -188.171458902101 DIIS 12 -0.5094408139985438 -188.171458960520 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171458960520 -------------------------------------------------------------------------------- CCSD(T) energy -188.192719878021 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 55.3000 seconds. 8.75 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.510142677954 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544761613119 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28423358E-01. Largest element of DIIS residual : -0.28423358E-01. The total correlation energy is -0.530179475404 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11350448E-01. Largest element of DIIS residual : -0.14560581E-02. The total correlation energy is -0.534635074741 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.76075420E-03. Largest element of DIIS residual : -0.39526739E-03. The total correlation energy is -0.534420544336 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17128297E-03. Largest element of DIIS residual : -0.14164506E-03. The total correlation energy is -0.534426015876 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53265378E-04. Largest element of DIIS residual : 0.38022262E-04. The total correlation energy is -0.534435710434 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22865408E-04. Largest element of DIIS residual : -0.14494802E-04. The total correlation energy is -0.534438299438 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.53181851E-05. Largest element of DIIS residual : 0.34065312E-05. The total correlation energy is -0.534438519771 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26220513E-05. Largest element of DIIS residual : -0.13548065E-05. The total correlation energy is -0.534438755697 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48480296E-06. Largest element of DIIS residual : -0.44110182E-06. The total correlation energy is -0.534438602640 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.22095525E-06. Largest element of DIIS residual : -0.11122189E-06. The total correlation energy is -0.534438632728 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.65551415E-07. Largest element of DIIS residual : -0.31325288E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534438616446 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5101426779538345 -188.172160824476 DIIS 1 -0.5447616131193577 -188.206779759641 DIIS 2 -0.5301794754042554 -188.192197621926 DIIS 3 -0.5346350747406956 -188.196653221262 DIIS 4 -0.5344205443358264 -188.196438690858 DIIS 5 -0.5344260158762593 -188.196444162398 DIIS 6 -0.5344357104338794 -188.196453856956 DIIS 7 -0.5344382994381034 -188.196456445960 DIIS 8 -0.5344385197706665 -188.196456666292 DIIS 9 -0.5344387556973327 -188.196456902219 DIIS 10 -0.5344386026396136 -188.196456749161 DIIS 11 -0.5344386164456537 -188.196456762967 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 19.3400 seconds. 3.25 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0757099755 a.u. W(abef) AB contribution = 0.0842477597 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 0.150000095367432 processed 91609 ao basis integrals from 153 buffers. Total CPU time : 3.999996185302734E-002 processed 268335 ao basis integrals from 448 buffers. Total CPU time : 2.999997138977051E-002 processed 148077 ao basis integrals from 247 buffers. Total CPU time : 9.999990463256836E-003 processed 164516 ao basis integrals from 275 buffers. The iterative expansion of D(ai) converged after 17 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98301 1.98200 1.96121 1.95802 1.95264 1.95264 1.93541 1.93541 0.07055 0.07055 0.03836 0.01745 0.01396 0.01396 0.01255 0.01096 0.00759 0.00759 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00148 0.00122 0.00122 0.00122 0.00117 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00038 0.00038 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 4.0300 seconds. 0.75 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0900 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0300 seconds. 0.25 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0002951408 O #2 y -3.3609583092 O #2 z 0.0002951408 C #1 0.0000000000 0.0000000000 -0.0002951408 O #2 1 0.0000000000 -1.6804791546 0.0001475704 O #2 2 0.0000000000 1.6804791546 0.0001475704 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0044866105 O #2 y 66.9135402726 O #2 z -0.0044866105 C #1 0.0000000000 0.0000000000 0.0044866105 O #2 1 0.0000000000 33.4567701363 -0.0022433053 O #2 2 0.0000000000 -33.4567701363 -0.0022433053 Reorthonormalization gradient ----------------------------- C #1 z -0.0001327743 O #2 y -1.5092545414 O #2 z 0.0001327743 C #1 0.0000000000 0.0000000000 -0.0001327743 O #2 1 0.0000000000 -0.7546272707 0.0000663872 O #2 2 0.0000000000 0.7546272707 0.0000663872 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.00008320 0.00021149 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.08 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0025116117 O #2 y -35.6569452112 O #2 z 0.0025116117 C #1 0.0000000000 0.0000000000 -0.0025116117 O #2 1 0.0000000000 -17.8284726056 0.0012558058 O #2 2 0.0000000000 17.8284726056 0.0012558058 Evaluation of 2e integral derivatives required 2.05 seconds. Molecular gradient ------------------ C #1 z 0.0000218403 O #2 y -0.0512284779 O #2 z -0.0000218403 C #1 0.0000000000 0.0000000000 0.0000218403 O #2 1 0.0000000000 -0.0256142389 -0.0000109202 O #2 2 0.0000000000 0.0256142389 -0.0000109202 Molecular gradient norm 0.512E-01 Total dipole moment ------------------- au Debye z 0.00008297 0.00021089 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.1300 seconds. 0.75 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192719878021 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3886823186 0.3886823186 Rotational constants (in MHz): 11652.4043989660 11652.4043989660 ******************************************************************************** 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 . ******************************************************************************** There are 69 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable 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) *** auto-generated by qcdb from molecule co2 3 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 0.000000000000000 -0.000123086154695 10 4 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.000000000000000E+000 0.159600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.690000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.000000000000000E+000 0.151700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.041000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 0.550000000000000 1.00000000000000 0.000000000000000E+000 0.151000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.200314539811755 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 1.00000000000000 8.00000000 1 3 1 1 1 O #3 0.000000000000000 0.000000000000000 2.200406883777978 10 4 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.000000000000000E+000 0.302300000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 5 3 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.000000000000000E+000 0.275300000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.18500000000000 1.00000000000000 0.000000000000000E+000 0.332000000000000 0.000000000000000E+000 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 2 : 2.0086962513 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4951652258 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : s Offset within angular momentum : 2 : 1.9652713231 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : p Offset within angular momentum : 1 : 1.4570451039 Nuclear repulsion energy : 58.1722805183 a.u. required memory for a1 array 5022064 words required memory for a2 array 2070308 words basis number: 6 25 basis number: 8 25 basis number: 8 25 @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 105352 integrals of symmetry type I I I I @TWOEL-I, 287675 integrals of symmetry type I J I J @TWOEL-I, 159057 integrals of symmetry type I I J J @TWOEL-I, 123264 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 675348. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3200 seconds. 0.50 seconds walltime passed --executable xvmol finished with status 0 --invoking executable xvmol2ja @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0200 seconds. 0.00 seconds walltime passed --executable xvmol2ja finished with status 0 --invoking executable xvscf NSOSCF 0 There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 33 2 15 3 15 4 6 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**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 229070 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 7 2 2 0 Beta population by irrep: 7 2 2 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 58.172280518330709 0.0000000000D+00 current occupation vector 7 2 2 0 7 2 2 0 1 -173.564190652905211 0.5196202057D+01 current occupation vector 7 2 2 0 7 2 2 0 2 -169.814748331241049 0.4251675687D+02 current occupation vector 8 1 2 0 8 1 2 0 3 -182.651226783549475 0.4256690901D+02 current occupation vector 7 2 2 0 7 2 2 0 4 -181.382488069191197 0.3277951015D+02 current occupation vector 8 1 2 0 8 1 2 0 5 -184.467639577784723 0.3277970734D+02 current occupation vector 7 2 2 0 7 2 2 0 6 -185.809481684990772 0.1169631192D+01 current occupation vector 7 2 2 0 7 2 2 0 7 -186.669890690852810 0.7333943371D+00 current occupation vector 7 2 2 0 7 2 2 0 8 -187.053160733277025 0.5896438114D+00 current occupation vector 7 2 2 0 7 2 2 0 9 -187.661716702496392 0.2730131630D+00 current occupation vector 7 2 2 0 7 2 2 0 10 -187.661955089193327 0.6266735336D-02 current occupation vector 7 2 2 0 7 2 2 0 11 -187.662009264699122 0.4274819331D-02 current occupation vector 7 2 2 0 7 2 2 0 12 -187.662017686430602 0.1326774922D-02 current occupation vector 7 2 2 0 7 2 2 0 13 -187.662018055254862 0.3191738637D-03 current occupation vector 7 2 2 0 7 2 2 0 14 -187.662018121417361 0.1505114678D-03 current occupation vector 7 2 2 0 7 2 2 0 15 -187.662018124299550 0.3550442379D-04 current occupation vector 7 2 2 0 7 2 2 0 16 -187.662018124495660 0.8793311701D-05 current occupation vector 7 2 2 0 7 2 2 0 17 -187.662018124503732 0.1611460450D-05 current occupation vector 7 2 2 0 7 2 2 0 18 -187.662018124504868 0.7078218327D-06 current occupation vector 7 2 2 0 7 2 2 0 19 -187.662018124504698 0.2390991330D-06 current occupation vector 7 2 2 0 7 2 2 0 20 -187.662018124504414 0.1679550993D-06 current occupation vector 7 2 2 0 7 2 2 0 21 -187.662018124505266 0.5480313336D-07 current occupation vector 7 2 2 0 7 2 2 0 22 -187.662018124505266 0.1969504571D-07 current occupation vector 7 2 2 0 7 2 2 0 23 -187.662018124504471 0.7251826029D-08 current occupation vector 7 2 2 0 7 2 2 0 24 -187.662018124504527 0.1114347281D-08 current occupation vector 7 2 2 0 7 2 2 0 25 -187.662018124504186 0.9698011283D-09 current occupation vector 7 2 2 0 7 2 2 0 26 -187.662018124504868 0.2455282644D-09 current occupation vector 7 2 2 0 7 2 2 0 SCF has converged. save density matrix on hard disk total electron number: 22.0000000000000 E(SCF)= -187.662018124505437 0.5564082528D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 8 Partial 1 @PUTMOS-I, Symmetry 2 Full 3 Partial 3 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6644273265 -562.3076633927 SG+ A1 (1) 2 2 -20.6643662732 -562.3060020486 SG+ A1 (1) 3 3 -11.4790010685 -312.3595039413 SG+ A1 (1) 4 4 -1.5357144727 -41.7889159550 SG+ A1 (1) 5 5 -1.4827857519 -40.3486522180 SG+ A1 (1) 6 6 -0.8041877840 -21.8830624530 SG+ A1 (1) 7 7 -0.7455579182 -20.2876626710 SG+ A1 (1) 8 34 -0.7145859753 -19.4448732466 PI B1 (2) 9 49 -0.7145859753 -19.4448732466 PI B2 (3) 10 50 -0.5445271488 -14.8173372459 PI B2 (3) 11 35 -0.5445271488 -14.8173372457 PI B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 12 8 0.0547638454 1.4902000166 SG+ A1 (1) 13 51 0.0859737394 2.3394644207 PI B2 (3) 14 36 0.0859737394 2.3394644207 PI B1 (2) 15 9 0.0928872773 2.5275913539 SG+ A1 (1) 16 10 0.1991453942 5.4190217576 SG+ A1 (1) 17 37 0.2034149258 5.5352016206 PI B1 (2) 18 52 0.2034149258 5.5352016206 PI B2 (3) 19 38 0.2137183324 5.8155715732 PI B1 (2) 20 53 0.2137183324 5.8155715732 PI B2 (3) 21 11 0.2489789084 6.7750606389 SG+ A1 (1) 22 12 0.2685430720 7.3074286032 SG+ A1 (1) 23 54 0.2990304935 8.1370335319 PI B2 (3) 24 39 0.2990304935 8.1370335320 PI B1 (2) 25 13 0.3668170454 9.9815994148 SG+ A1 (1) 26 64 0.4032478554 10.9729321682 DE A2 (4) 27 14 0.4032478554 10.9729321682 DE A1 (1) 28 15 0.4991074930 13.5814055600 SG+ A1 (1) 29 55 0.7014413388 19.0871894967 PI B2 (3) 30 40 0.7014413388 19.0871894967 PI B1 (2) 31 41 0.7244049443 19.7120609790 PI B1 (2) 32 56 0.7244049443 19.7120609790 PI B2 (3) 33 16 0.7263786419 19.7657680230 SG+ A1 (1) 34 17 0.7872618209 21.4224835762 SG+ A1 (1) 35 18 0.9473630017 25.7790582546 SG+ A1 (1) 36 19 0.9680588634 26.3422212931 DE A1 (1) 37 65 0.9680588634 26.3422212931 DE A2 (4) 38 42 1.0877502297 29.5991890014 PI B1 (2) 39 57 1.0877502297 29.5991890015 PI B2 (3) 40 20 1.1031868934 30.0192419805 SG+ A1 (1) 41 66 1.1650088067 31.7015017931 DE A2 (4) 42 21 1.1650088067 31.7015017931 DE A1 (1) 43 58 1.3125348658 35.7158900109 PI B2 (3) 44 43 1.3125348658 35.7158900109 PI B1 (2) 45 22 1.3237672867 36.0215397262 SG+ A1 (1) 46 23 1.5832504087 43.0824345534 SG+ A1 (1) 47 67 1.6179065442 44.0254759582 DE A2 (4) 48 24 1.6179065442 44.0254759582 DE A1 (1) 49 44 1.7759242642 48.3253567871 PI B1 (2) 50 59 1.7759242642 48.3253567872 PI B2 (3) 51 60 1.7760218607 48.3280125246 PI B2 (3) 52 45 1.7760218607 48.3280125246 PI B1 (2) 53 25 1.9091053153 51.9493974862 SG+ A1 (1) 54 46 2.2859559563 62.2040249219 PI B1 (2) 55 61 2.2859559563 62.2040249219 PI B2 (3) 56 26 2.6116157869 71.0656795667 SG+ A1 (1) 57 27 2.7593047297 75.0845000745 SG+ A1 (1) 58 28 2.8077112930 76.4017096476 SG+ A1 (1) 59 29 3.5175105150 95.7163287132 DE A1 (1) 60 68 3.5175105150 95.7163287132 DE A2 (4) 61 47 3.6095555656 98.2210019131 PI B1 (2) 62 62 3.6095555656 98.2210019131 PI B2 (3) 63 30 3.6341324203 98.8897721389 DE A1 (1) 64 69 3.6341324203 98.8897721389 DE A2 (4) 65 31 3.6958754263 100.5698847757 SG+ A1 (1) 66 63 3.9317822709 106.9892364691 PI B2 (3) 67 48 3.9317822709 106.9892364691 PI B1 (2) 68 32 4.0626966994 110.5515992309 SG+ A1 (1) 69 33 4.2013249105 114.3238646911 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.6700 seconds. 0.25 seconds walltime passed --executable xvscf finished with status 0 --invoking executable xvtran @GETMEM-I, Allocated 1907 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 105352 AO integrals were read. 101818 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 159057 AO integrals were read. 82505 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 287675 AO integrals were read. 151419 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 123264 AO integrals were read. 54539 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6644273 1 36 4.0626967 1 2 -20.6643663 1 37 4.2013249 1 3 -11.4790011 1 38 0.0859737 2 4 -1.5357145 1 39 0.2034149 2 5 -1.4827858 1 40 0.2137183 2 6 -0.8041878 1 41 0.2990305 2 7 -0.7455579 1 42 0.7014413 2 8 -0.7145860 2 43 0.7244049 2 9 -0.5445271 2 44 1.0877502 2 10 -0.7145860 3 45 1.3125349 2 11 -0.5445271 3 46 1.7759243 2 12 0.0547638 1 47 1.7760219 2 13 0.0928873 1 48 2.2859560 2 14 0.1991454 1 49 3.6095556 2 15 0.2489789 1 50 3.9317823 2 16 0.2685431 1 51 0.0859737 3 17 0.3668170 1 52 0.2034149 3 18 0.4032479 1 53 0.2137183 3 19 0.4991075 1 54 0.2990305 3 20 0.7263786 1 55 0.7014413 3 21 0.7872618 1 56 0.7244049 3 22 0.9473630 1 57 1.0877502 3 23 0.9680589 1 58 1.3125349 3 24 1.1031869 1 59 1.7759243 3 25 1.1650088 1 60 1.7760219 3 26 1.3237673 1 61 2.2859560 3 27 1.5832504 1 62 3.6095556 3 28 1.6179065 1 63 3.9317823 3 29 1.9091053 1 64 0.4032479 4 30 2.6116158 1 65 0.9680589 4 31 2.7593047 1 66 1.1650088 4 32 2.8077113 1 67 1.6179065 4 33 3.5175105 1 68 3.5175105 4 34 3.6341324 1 69 3.6341324 4 35 3.6958754 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.6700 seconds. 0.00 seconds walltime passed --executable xvtran finished with status 0 --invoking executable xintprc @GETMEM-I, Allocated 1907 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 288945 PPHH 56103 PHPH 31755 PHHH 12663 HHHH 815 TOTAL 390281 @FORMT2-I, Second-order MP correlation energies: ---------------------------------------------- E(SCF) = -187.662018124505 a.u. E2(AA) = -0.072168070783 a.u. E2(AB) = -0.370234196223 a.u. E2(TOT) = -0.514570337790 a.u. Total MP2 energy = -188.176588462295 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 39 39]-0.05240 [ 11 11 52 52]-0.05240 [ 8 8 39 39]-0.04551 [ 10 10 52 52]-0.04551 [ 11 9 52 39]-0.04444 [ 9 11 39 52]-0.04444 [ 10 8 52 39]-0.03508 [ 8 10 39 52]-0.03508 [ 9 7 39 19]-0.02304 [ 7 9 19 39]-0.02304 [ 11 7 52 19]-0.02304 [ 7 11 19 52]-0.02304 [ 9 9 41 39]-0.02216 [ 9 9 39 41]-0.02216 [ 11 11 54 52]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3302182866. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. 0.00 seconds walltime passed --executable xintprc finished with status 0 54 3 --invoking executable xecc @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 39 39]-0.05240 [ 11 11 52 52]-0.05240 [ 8 8 39 39]-0.04551 [ 10 10 52 52]-0.04551 [ 11 9 52 39]-0.04444 [ 9 11 39 52]-0.04444 [ 10 8 52 39]-0.03508 [ 8 10 39 52]-0.03508 [ 9 7 39 19]-0.02304 [ 7 9 19 39]-0.02304 [ 11 7 52 19]-0.02304 [ 7 11 19 52]-0.02304 [ 9 9 41 39]-0.02216 [ 9 9 39 41]-0.02216 [ 11 11 54 52]-0.02216 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3302182866. ----------------------------------------------------------------------------- The total correlation energy is -0.514570337790 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. Iteration Nr. 1 Generation of Intermediates required 1.6 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002869819 0.0402400664 10 52 T2 AB 0.0000004487 0.0107813057 11 9 52 39 ------------------------------------------------------------------- The total correlation energy is -0.489287454445 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.40240066E-01. Largest element of DIIS residual : 0.40240066E-01. CPU: This iteration required 2.9 seconds. Iteration Nr. 2 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000477291-0.0055222236 8 39 T2 AB 0.0000002862-0.0096226630 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.510082570852 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.96226630E-02. Largest element of DIIS residual : -0.52186740E-02. CPU: This iteration required 1.8 seconds. Iteration Nr. 3 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.2 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000384578 0.0056430610 10 52 T2 AB 0.0000000646-0.0010500647 9 9 39 39 ------------------------------------------------------------------- The total correlation energy is -0.507248419215 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.56430610E-02. Largest element of DIIS residual : 0.24194850E-02. CPU: This iteration required 1.6 seconds. Iteration Nr. 4 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000047536 0.0005046263 10 52 T2 AB 0.0000000160-0.0005277268 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509268946163 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.52772677E-03. Largest element of DIIS residual : -0.36022589E-03. CPU: This iteration required 1.2 seconds. Iteration Nr. 5 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.1 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000020030 0.0002105154 10 52 T2 AB 0.0000000051-0.0001773358 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509436536990 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.21051540E-03. Largest element of DIIS residual : 0.13055778E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 10 52 ] 0.04501 [ 8 39 ] 0.04501 [ 6 19 ] 0.01207 [ 10 54 ] 0.01187 [ 8 41 ] 0.01187 [ 11 60 ]-0.01012 [ 9 47 ]-0.01012 [ 7 17 ]-0.00961 [ 10 56 ] 0.00841 [ 8 43 ] 0.00841 [ 10 51 ]-0.00758 [ 8 38 ]-0.00758 [ 6 14 ]-0.00743 [ 7 13 ]-0.00732 [ 10 59 ] 0.00697 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0748227195. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 39 39]-0.05328 [ 11 11 52 52]-0.05328 [ 8 8 39 39]-0.04684 [ 10 10 52 52]-0.04684 [ 11 9 52 39]-0.04062 [ 9 11 39 52]-0.04062 [ 10 8 52 39]-0.03007 [ 8 10 39 52]-0.03007 [ 9 9 41 39]-0.02456 [ 9 9 39 41]-0.02456 [ 11 11 54 52]-0.02456 [ 11 11 52 54]-0.02456 [ 6 6 39 39]-0.02121 [ 6 6 52 52]-0.02121 [ 9 7 39 19]-0.02071 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3454240810. ----------------------------------------------------------------------------- CPU: This iteration required 0.9 seconds. Iteration Nr. 6 Generation of Intermediates required 0.2 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004743-0.0000544809 6 19 T2 AB 0.0000000013-0.0000337604 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509441792635 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.54480922E-04. Largest element of DIIS residual : -0.34742184E-04. CPU: This iteration required 1.6 seconds. Iteration Nr. 7 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.3 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001467-0.0000165100 6 19 T2 AB 0.0000000005 0.0000136119 8 8 39 39 ------------------------------------------------------------------- The total correlation energy is -0.509441651080 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16510001E-04. Largest element of DIIS residual : 0.11211859E-04. CPU: This iteration required 1.8 seconds. Iteration Nr. 8 Generation of Intermediates required 0.4 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.4 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000533-0.0000058223 6 15 T2 AB 0.0000000002 0.0000035989 10 10 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509440767601 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.58222840E-05. Largest element of DIIS residual : 0.23026027E-05. CPU: This iteration required 1.2 seconds. Iteration Nr. 9 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000132-0.0000011768 6 15 T2 AB 0.0000000000 0.0000009480 8 10 52 39 ------------------------------------------------------------------- The total correlation energy is -0.509440233626 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.11768163E-05. Largest element of DIIS residual : 0.11769172E-05. CPU: This iteration required 0.9 seconds. Iteration Nr. 10 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.5 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000043 0.0000006457 6 12 T2 AB 0.0000000000-0.0000003087 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509440761622 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.64567480E-06. Largest element of DIIS residual : 0.34265415E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 10 52 ] 0.04509 [ 8 39 ] 0.04509 [ 6 19 ] 0.01196 [ 10 54 ] 0.01189 [ 8 41 ] 0.01189 [ 11 60 ]-0.01012 [ 9 47 ]-0.01012 [ 7 17 ]-0.00960 [ 10 56 ] 0.00842 [ 8 43 ] 0.00842 [ 10 51 ]-0.00760 [ 8 38 ]-0.00760 [ 6 14 ]-0.00740 [ 7 13 ]-0.00732 [ 10 59 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 234 symmetry allowed elements): 0.0749034868. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 39 39]-0.05335 [ 11 11 52 52]-0.05335 [ 8 8 39 39]-0.04678 [ 10 10 52 52]-0.04678 [ 11 9 52 39]-0.04064 [ 9 11 39 52]-0.04064 [ 10 8 52 39]-0.03006 [ 8 10 39 52]-0.03006 [ 9 9 41 39]-0.02459 [ 9 9 39 41]-0.02459 [ 11 11 54 52]-0.02459 [ 11 11 52 54]-0.02459 [ 6 6 39 39]-0.02119 [ 6 6 52 52]-0.02119 [ 9 7 39 19]-0.02070 ----------------------------------------------------------------------------- Norm of T2AB vector ( 111642 symmetry allowed elements): 0.3454200305. ----------------------------------------------------------------------------- CPU: This iteration required 1.9 seconds. Iteration Nr. 11 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 1.4 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000020 0.0000002324 10 52 T2 AB 0.0000000000-0.0000000638 11 9 39 52 ------------------------------------------------------------------- The total correlation energy is -0.509440751865 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.23239379E-06. Largest element of DIIS residual : 0.12715237E-06. CPU: This iteration required 1.9 seconds. Iteration Nr. 12 Generation of Intermediates required 0.3 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 0.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.7 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006 0.0000000957 6 12 T2 AB 0.0000000000-0.0000000515 11 11 52 52 ------------------------------------------------------------------- The total correlation energy is -0.509440808988 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.95739308E-07. Largest element of DIIS residual : 0.37502540E-07. Amplitude equations converged in 12 iterations. The total correlation energy is -0.509440810039 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5145703377896029 -188.176588462295 DIIS 1 -0.4892874544454321 -188.151305578951 DIIS 2 -0.5100825708516199 -188.172100695357 DIIS 3 -0.5072484192148796 -188.169266543720 DIIS 4 -0.5092689461627762 -188.171287070668 DIIS 5 -0.5094365369901125 -188.171454661496 DIIS 6 -0.5094417926349659 -188.171459917140 DIIS 7 -0.5094416510795161 -188.171459775585 DIIS 8 -0.5094407676007586 -188.171458892106 DIIS 9 -0.5094402336255476 -188.171458358131 DIIS 10 -0.5094407616222425 -188.171458886128 DIIS 11 -0.5094407518654700 -188.171458876371 DIIS 12 -0.5094408100391136 -188.171458934545 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method: -------------------------------------------------------------------------------- CCSD energy -188.171458934545 -------------------------------------------------------------------------------- CCSD(T) energy -188.192719851328 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 48.7100 seconds. 7.25 seconds walltime passed --executable xecc finished with status 0 54 done 3 --invoking executable xlcc @GETMEM-I, Allocated 1907 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.510142674268 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-7). Maximum number of iterations is 50. The total correlation energy is -0.544761607423 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.28423344E-01. Largest element of DIIS residual : -0.28423344E-01. The total correlation energy is -0.530179470770 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.11350442E-01. Largest element of DIIS residual : -0.14560580E-02. The total correlation energy is -0.534635069821 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.76075340E-03. Largest element of DIIS residual : -0.39526805E-03. The total correlation energy is -0.534420539543 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.17128286E-03. Largest element of DIIS residual : -0.14164485E-03. The total correlation energy is -0.534426010976 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.53265569E-04. Largest element of DIIS residual : 0.38022248E-04. The total correlation energy is -0.534435705560 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22865397E-04. Largest element of DIIS residual : -0.14494755E-04. The total correlation energy is -0.534438294516 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.53185221E-05. Largest element of DIIS residual : 0.34070903E-05. The total correlation energy is -0.534438514847 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.26220654E-05. Largest element of DIIS residual : -0.13547589E-05. The total correlation energy is -0.534438750871 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.48518399E-06. Largest element of DIIS residual : -0.44095509E-06. The total correlation energy is -0.534438597841 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.22092044E-06. Largest element of DIIS residual : -0.11113935E-06. The total correlation energy is -0.534438627825 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.65398481E-07. Largest element of DIIS residual : -0.31453012E-07. Amplitude equations converged in 11 iterations. The total correlation energy is -0.534438611529 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5101426742683002 -188.172160798774 DIIS 1 -0.5447616074231653 -188.206779731929 DIIS 2 -0.5301794707702375 -188.192197595276 DIIS 3 -0.5346350698206707 -188.196653194326 DIIS 4 -0.5344205395428407 -188.196438664048 DIIS 5 -0.5344260109755583 -188.196444135481 DIIS 6 -0.5344357055602726 -188.196453830066 DIIS 7 -0.5344382945160269 -188.196456419021 DIIS 8 -0.5344385148470887 -188.196456639353 DIIS 9 -0.5344387508706241 -188.196456875376 DIIS 10 -0.5344385978409983 -188.196456722346 DIIS 11 -0.5344386115285098 -188.196456736034 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 18.2900 seconds. 3.00 seconds walltime passed --executable xlcc finished with status 0 --invoking executable xdens @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.0757099749 a.u. W(abef) AB contribution = 0.0842477587 a.u. 1 1 2 2 3 3 4 4 Total CPU time : 0.170000076293945 processed 105352 ao basis integrals from 176 buffers. Total CPU time : 0.340000152587891 processed 287675 ao basis integrals from 480 buffers. Total CPU time : 0.179999828338623 processed 159057 ao basis integrals from 266 buffers. Total CPU time : 0.119999885559082 processed 123264 ao basis integrals from 206 buffers. The iterative expansion of D(ai) converged after 18 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99991 1.99991 1.99980 1.98301 1.98200 1.96121 1.95802 1.95264 1.95264 1.93541 1.93541 0.07055 0.07055 0.03836 0.01745 0.01396 0.01396 0.01255 0.01096 0.00759 0.00759 0.00716 0.00716 0.00702 0.00686 0.00686 0.00576 0.00568 0.00568 0.00306 0.00306 0.00203 0.00203 0.00148 0.00122 0.00122 0.00122 0.00117 0.00095 0.00095 0.00057 0.00057 0.00043 0.00042 0.00042 0.00038 0.00038 0.00036 0.00036 0.00035 0.00035 0.00033 0.00033 0.00021 0.00013 0.00010 0.00006 0.00006 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 Trace of density matrix : 22.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 4.4100 seconds. 0.75 seconds walltime passed --executable xdens finished with status 0 --invoking executable xanti @GETMEM-I, Allocated 1907 MB of main memory. CCSD(T) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.1000 seconds. 0.00 seconds walltime passed --executable xanti finished with status 0 --invoking executable xbcktrn @GETMEM-I, Allocated 1907 MB of main memory. @CHECKOUT-I, Total execution time : 0.0700 seconds. 0.25 seconds walltime passed --executable xbcktrn finished with status 0 --invoking executable xvdint @GETMEM-I, Allocated 1907 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- C #1 z -0.0007489754 O #2 z 1.6808530989 O #3 z -1.6801041236 C #1 0.0000000000 0.0000000000 -0.0007489754 O #2 0.0000000000 0.0000000000 1.6808530989 O #3 0.0000000000 0.0000000000 -1.6801041236 Nuclear attraction integral gradient ------------------------------------ C #1 z 0.0070401026 O #2 z -33.4602884622 O #3 z 33.4532483595 C #1 0.0000000000 0.0000000000 0.0070401026 O #2 0.0000000000 0.0000000000 -33.4602884622 O #3 0.0000000000 0.0000000000 33.4532483595 Reorthonormalization gradient ----------------------------- C #1 z -0.0002425394 O #2 z 0.7547489282 O #3 z -0.7545063888 C #1 0.0000000000 0.0000000000 -0.0002425394 O #2 0.0000000000 0.0000000000 0.7547489282 O #3 0.0000000000 0.0000000000 -0.7545063888 Electronic contributions to dipole moment ----------------------------------------- au Debye z -0.00040912 -0.00103987 Conversion factor used: 1 a.u. = 2.54174691 Debye Evaluation of 1e integral derivatives required 0.14 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ C #1 z -0.0033344066 O #2 z 17.8301380548 O #3 z -17.8268036481 C #1 0.0000000000 0.0000000000 -0.0033344066 O #2 0.0000000000 0.0000000000 17.8301380548 O #3 0.0000000000 0.0000000000 -17.8268036481 Evaluation of 2e integral derivatives required 2.13 seconds. Molecular gradient ------------------ C #1 z -0.0003363056 O #2 z 0.0257824715 O #3 z -0.0254461659 C #1 0.0000000000 0.0000000000 -0.0003363056 O #2 0.0000000000 0.0000000000 0.0257824715 O #3 0.0000000000 0.0000000000 -0.0254461659 Molecular gradient norm 0.362E-01 Total dipole moment ------------------- au Debye z -0.00040888 -0.00103927 Conversion factor used: 1 a.u. = 2.54174691 Debye @CHECKOUT-I, Total execution time : 2.2700 seconds. 1.00 seconds walltime passed --executable xvdint finished with status 0 --invoking executable xsymcor @GETMEM-I, Allocated 1907 MB of main memory. current energy -188.192719851328 there are 0 more gradients Vibrational frequencies (cm-1) : 1 1375.95174 0.00000 Vibrational frequencies (cm-1) : 1 625.08348 26.84418 Vibrational frequencies (cm-1) : 1 2452.87546 651.92867 @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xsymcor finished with status 0 --invoking executable xjoda @GETXYZ-I, 3 atoms read from ZMAT. 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 1 C 6 12.00000 2 O 8 15.99491 3 O 8 15.99491 Rotational constants (in cm-1): 0.3886823192 0.3886823192 Rotational constants (in MHz): 11652.4044177746 11652.4044177746 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** @GEOPT-W, Archive file not created for single-point calculation. masses used (in AMU) in vibrational analysis: 12.000000000 15.994914630 15.994914630 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- SGu- 884.0027 107.3767 VIBRATION SGg+ 1375.9536 0.0000 VIBRATION SGu- 2452.8788 651.9287 VIBRATION ---------------------------------------------------------------- Normal Coordinates SGu- SGg+ SGu- 884.00 1375.95 2452.88 VIBRATION VIBRATION VIBRATION C 0.852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8528 O -0.369 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 -0.3693 O -0.369 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 -0.3693 ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q7 SGu- 0.331881 0.000000 0.000000 Q8 SGg+ 0.000000 0.000000 0.000000 Q9 SGu- 0.000000 0.000000 0.817762 ---------------------------------------------------------------- --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 0.000000E+00 0.000000E+00 R5 0.000000E+00 0.000000E+00 SI 0.100000E+81 A-reduced centrifugal distortion parameters DJ 0.371954E-02 0.124070E-06 DK 0.371954E-02 0.124070E-06 DJK -.743908E-02 -.248141E-06 DELJ 0.371954E-02 0.124070E-06 DELK 0.371954E-02 0.124070E-06 DELJK -.743908E-02 -.248141E-06 delJ 0.000000E+00 0.000000E+00 delK 0.000000E+00 0.000000E+00 S-reduced centrifugal distortion parameters DJ 0.371954E-02 0.124070E-06 DK 0.371954E-02 0.124070E-06 DJK -.743908E-02 -.248141E-06 D1 0.000000E+00 0.000000E+00 D2 0.000000E+00 0.000000E+00 ------------------------------------------------------------ null vector returned from NORMAL Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000i 5 0.0000 6 0.0000 7 884.0027 8 1375.9536 9 2452.8788 Zero-point vibrational energy: 6.7373 kcal/mol = 28.1890 kJ/mol. 0.00 seconds walltime passed --executable xjoda finished with status 0 --invoking executable xcubic @GETMEM-I, Allocated 1907 MB of main memory. @GETREC: requested length of vector SVAVA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB0X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB1X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVAVA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SVBVB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOAOA2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SOBOB2X is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPOB is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVA is longer than actual Actual -- 4 Requested -- 8 @GETREC: requested length of vector SYMPOPVB is longer than actual Actual -- 4 Requested -- 8 back ******************************************************************************** PARAMETERS RELEVANT TO MOLECULAR STRUCTURE ******************************************************************************** Force Field from Numerical Differentiation of Analytic Second Derivatives --------------------------------------------------------------------------- Cubic force constants written to file cubic. --------------------------------------------------------------------------- Mean and mean-square displacements in dimensionless normal coordinates Geometrical properties evaluated at 0.00 K Coordinate --------------------------------------------------------------------------- 7 0.0000000000 0.4999999889 8 -0.0852326086 0.4999999889 9 0.0000000000 0.4999999889 --------------------------------------------------------------------------- ------------------------------------------------------ ATOM INTERNUCLEAR DISTANCE / Angstrom ------------------------------------------------------- I J Re Rg Ra ------------------------------------------------------ 2 1 1.1630003 1.1662996 1.1653536 3 1 1.1630003 1.1662996 1.1653536 3 2 2.3260007 2.3307072 2.3307072 ------------------------------------------------------ ******************************************************************************** PARAMETERS RELEVANT TO ROTATIONAL SPECTROSCOPY ******************************************************************************** ---------------------------------------------------------------------------- VIB-ROT CONSTANT / (cm-1) ------------------------------ AXIS MODE CORIOLIS QUADRATIC ANHARMONIC TOTAL ---------------------------------------------------------------------------- 1 6 0.0000000 0.0000000 0.0000000 0.0000000 1 7 0.0000000 0.0000000 -0.0016487 -0.0016487 1 8 0.0000000 -0.0006587 0.0017684 0.0011096 1 9 0.0000000 0.0000000 0.0030337 0.0030337 2 6 0.0000000 0.0000000 0.0000000 0.0000000 2 7 0.0005473 0.0000000 -0.0016487 -0.0011014 2 8 0.0000000 -0.0006587 0.0017684 0.0011096 2 9 -0.0004417 0.0000000 0.0030337 0.0025920 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Be, B0 AND B-B0 SHIFTS FOR SINGLY EXCITED VIBRATIONAL STATES (CM-1) ------------------------------------------------------------ VIBRATION X AXIS Y AXIS Z AXIS ---------------------------------------------------------------------------- Be 0.38960539 0.38960539 B0 0.38835807 0.38830530 Be-B0 0.00124732 0.00130009 Be-B' -Infinity -Infinity Be-B'' -Infinity -Infinity Be-B^A NaN NaN Be-B^S NaN NaN 7 0.00164868 0.00110141 8 -0.00110961 -0.00110961 9 -0.00303371 -0.00259198 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Be, B0 AND B-B0 SHIFTS FOR SINGLY EXCITED VIBRATIONAL STATES (MHz) VIBRATION X AXIS Y AXIS Z AXIS ---------------------------------------------------------------------------- Be 11680.07579834 11680.07579834 B0 11642.68208060 11641.10009005 Be-B0 37.39371775 38.97570829 B' Infinity Infinity Be-B' -Infinity -Infinity B'' Infinity Infinity Be-B'' -Infinity -Infinity B^A NaN NaN Be-B^A NaN NaN B^S NaN NaN Be-B^S NaN NaN 7 49.42616907 33.01946275 8 -33.26516748 -33.26516748 9 -90.94843708 -77.70571186 ---------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xcubic finished with status 0 CFOUR scratch file GRD has been read 3 0.0000000000 6.0000000000 0.0000000000 0.0000000000 -0.0001230862 8.0000000000 0.0000000000 0.0000000000 -2.2003145398 8.0000000000 0.0000000000 0.0000000000 2.2004068838 6.0000000000 0.0000000000 0.0000000000 -0.0003363056 8.0000000000 0.0000000000 0.0000000000 0.0257824715 8.0000000000 0.0000000000 0.0000000000 -0.0254461659 CFOUR scratch file FCMFINAL has been read 3 9 0.2580712226 0.0000000000 0.0000000000 -0.1290356113 0.0000000000 0.0000000000 -0.1290356113 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 1.9869390291 0.0000000000 0.0000000000 -0.9934695146 0.0000000000 0.0000000000 -0.9934695146 -0.1290356113 0.0000000000 0.0000000000 0.0645178056 0.0000000000 0.0000000000 0.0645178056 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 -0.9934695146 0.0000000000 0.0000000000 1.0697299638 0.0000000000 0.0000000000 -0.0762604492 -0.1290356113 0.0000000000 0.0000000000 0.0645178056 0.0000000000 0.0000000000 0.0645178056 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 -0.9934695146 0.0000000000 0.0000000000 -0.0762604492 0.0000000000 0.0000000000 1.0697299638 CFOUR scratch file DIPOL has been read 0.0000000000 0.0000000000 -0.0004088812 Traceback (most recent call last): File "/root/psi4conda/bin/psi4", line 287, in exec(content) File "", line 32, in File "/root/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py", line 1052, in optimize G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs) File "/root/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py", line 691, in gradient wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs) File "/root/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/interface_cfour.py", line 252, in run_cfour psivar, c4grad, c4mol = qcdb.cfour.harvest(qcdbmolecule, c4out, **c4files) File "/root/psi4conda/lib//python3.7/site-packages/psi4/driver/qcdb/cfour.py", line 599, in harvest (outMol.nuclear_repulsion_energy(), grdMol.nuclear_repulsion_energy())) psi4.driver.qcdb.exceptions.ValidationError: Cfour outfile (NRE: 58.241332) inconsistent with Cfour GRD (NRE: 58.172281). Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("BASIS", "aug-cc-pvdz") core.set_global_option("CFOUR_ABCDTYPE", "AOBASIS") core.set_global_option("CFOUR_CC_PROGRAM", "ecc") core.set_global_option("CFOUR_ANHARMONIC", "VIBROT") core.set_global_option("CFOUR_VIBRATION", "findif") --> optimize('c4-ccsd(t)') Psi4 stopped on: Saturday, 18 January 2020 01:53PM Psi4 wall time for execution: 0:06:41.52 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.