PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 *** Initialisation *** Molecular orbitals read from record 1.2 Type=MCSCF/NATURAL (state averaged) Frozen orbitals: 8 ( 4 2 2 0 0 0 0 0) Active orbitals: 15 ( 8 3 3 1 0 0 0 0) Active electrons: 5 Spin quantum number: 0.5 Transformed integrals will be written to file mrcc_19721/fort.55 Load integrals 1812.8 sec Transform integrals 1816.3 sec Storage for integrals: 4613 Remaining memory: ********* Core energy: -189.14801634 MRCC Input: 3 0 0 0 1 0 0 1 0 0 1 0 3 0 0 7 0 0 0.000 0 16000 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 MRCC Input end Variable memory released Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^ 1 equations: 15 Number of diagrams in T^ 2 equations: 37 Number of diagrams in T^ 3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 3.4 Number of intermediates: 13 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 0.2 Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 30 Number of alpha electrons: 3 Number of beta electrons: 1 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 1 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.2 ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.0275 0.3889 Integer: 0.2768 Total: 0.3043 0.6657 Executing mrcc... ********************************************************************** LR-CCSDT calculation Allocation of 0.4 Mbytes of memory... Number of spinorbitals: 30 Number of alpha electrons: 3 Number of beta electrons: 1 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 1 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.2 Reading integral list from unit 55 ... Energy of reference determinant /au/: -194.28701709 Calculation of diagonal elements of Hamiltonian... Invalid number of roots! Fatal error in mrcc. Program will stop. CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.1 sec Variable memory set to 2000000000 words, buffer space 230000 words ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 19.70 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 1380 1700(1) JKOP OPER 2 5 1.01 700 1000 2100 7100 1 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MRCC MULTI INT MULTI HF INT CPU TIMES * 1825.68 12.95 1180.67 5.19 618.50 0.92 6.98 REAL TIME * 1993.30 SEC DISK USED * 131.92 MB ********************************************************************************************************************************** SETTING E(1) = 0.00000000 HARTREE DIST D_LZ_1_3 E 4.02 0.00000020 0.0 DIST D_LZ_1_3 E 4.02 0.00000020 0.0 Dump information in style MOLDEN to test_mrcc_final.molden Molecular orbitals read from record 1.2 Type=MCSCF/NATURAL (state averaged) Occupation numbers read from record 1.2 Type=MCSCF/NATURAL (state averaged) Orbital energies read from record 1.2 Type=MCSCF/NATURAL (state averaged) Redundancy group numbers read from rec 1.2 Type=MCSCF/NATURAL (state averaged) DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -40.5238 GROUP= 102 DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -2.8350 GROUP= 102 DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -2.3586 GROUP= 102 DUMP ORBITAL 1.2 AS ORBITAL 4 occ= 2.0000 eig= -1.5562 GROUP= 102 DUMP ORBITAL 1.3 AS ORBITAL 5 occ= 2.0000 eig= -1.5562 GROUP= 102 DUMP ORBITAL 4.1 AS ORBITAL 6 occ= 2.0000 eig= -1.5561 GROUP= 102 DUMP ORBITAL 2.3 AS ORBITAL 7 occ= 2.0000 eig= -1.1623 GROUP= 102 DUMP ORBITAL 2.2 AS ORBITAL 8 occ= 2.0000 eig= -1.1623 GROUP= 102 DUMP ORBITAL 5.1 AS ORBITAL 9 occ= 1.9841 eig= -1.1581 GROUP= 103 DUMP ORBITAL 6.1 AS ORBITAL 10 occ= 1.1599 eig= -0.1413 GROUP= 103 DUMP ORBITAL 7.1 AS ORBITAL 11 occ= 0.5492 eig= -0.0436 GROUP= 103 DUMP ORBITAL 3.3 AS ORBITAL 12 occ= 0.2781 eig= 0.0193 GROUP= 103 DUMP ORBITAL 3.2 AS ORBITAL 13 occ= 0.2781 eig= 0.0193 GROUP= 103 DUMP ORBITAL 8.1 AS ORBITAL 14 occ= 0.1815 eig= 0.0329 GROUP= 103 DUMP ORBITAL 9.1 AS ORBITAL 15 occ= 0.1294 eig= 0.0797 GROUP= 103 DUMP ORBITAL 4.3 AS ORBITAL 16 occ= 0.1224 eig= 0.0643 GROUP= 103 DUMP ORBITAL 4.2 AS ORBITAL 17 occ= 0.1224 eig= 0.0643 GROUP= 103 DUMP ORBITAL 11.1 AS ORBITAL 18 occ= 0.0067 eig= 0.4794 GROUP= 103 DUMP ORBITAL 5.3 AS ORBITAL 19 occ= 0.0039 eig= 0.4902 GROUP= 103 DUMP ORBITAL 5.2 AS ORBITAL 20 occ= 0.0039 eig= 0.4902 GROUP= 103 DUMP ORBITAL 12.1 AS ORBITAL 21 occ= 0.0036 eig= 0.4288 GROUP= 103 DUMP ORBITAL 10.1 AS ORBITAL 22 occ= 0.0885 eig= 0.0899 GROUP= 203 DUMP ORBITAL 1.4 AS ORBITAL 23 occ= 0.0885 eig= 0.0899 GROUP= 3 Total charge: 21.000000 ********************************************************************************************************************************** MULTI MULTI HF-SCF -194.36931478 -194.36618062 -194.47559678 ********************************************************************************************************************************** Variable memory released