****************************************************************************** * * * DIVCON 2005 * * * * Expires: None * ****************************************************************************** (*) COMPILED WITH DIRECTIVES: PLATFORM UNKNOWN HAS_LAPACK DEFINED MPI_IS_ON NOT DEFINED MPI_NOMC NOT DEFINED CUTREPUL_IS_ON NOT DEFINED LARGE_MEMORY_MC NOT DEFINED MEMORY_OVERLAP NOT DEFINED SCRF_IS_ON NOW ALWAYS DEFINED PARAM_IS_ON NOT DEFINED ------------------------------------------------------------------------------ ---------------- USER SUPPLIED KEYWORDS -------------------- ------------------------------------------------------------------------------ CARTESIAN - CARTESIAN COORDINATE FORMAT SELECTED AM1 - AM1 HAMILTONIAN TO BE USED STANDARD - STANDARD CLOSED-SHELL CALCULATION (NO D&C) DIRECT - DO NOT STORE 2-ELECTRON INTEGRALS IN SCF CALCULATIONS OPT=BFGS - CARRY OUT A BFGS GEOMETRY OPTIMIZATION XTEST=0.0001 - GEOMETRY OPTIMIZATION COORDINATE CHANGE CRITERION = 0.00010 CHARGE=0 - A NET CHARGE OF 0.00 TO BE PLACED ON SYSTEM ------------------------------------------------------------------------------ ---------------- ADDITIONAL(DEFAULT) KEYWORDS ------------------ ------------------------------------------------------------------------------ ECRIT=4.0E-06 - CONVERGENCE CRITERION FOR ENERGY DCRIT=5.0E-04 - CONVERGENCE CRITERION FOR DMX (DENSITY MATRIX) MAXIT=100 - MAXIMUM NUMBER OF SCF ITERATIONS ALLOWED TEMPK=1000.0 - A D&C TEMPERATURE REQUESTED ADDMM - ADD MM CORRECTION TO PEPTIDE TORSIONAL BARRIER RMIN=0.5 - MIMIMUM DISTANCE ALLOWED BETWEEN ATOMS INTGLS=TALMAN - TALMAN INTEGRALS TO BE USED NOXML - DO NOT GENERATE AN XML FILE MAXOPT=0 - MAXIMUM NUMBER OF GEOMETRY OPTIMIZATION CYCLES; IT IS TEN TIMES THE NUMBER OF SOME GEOMETRICAL PARAMETERS ETEST=2.0E-03 - GEOMETRY OPTIMIZATION ENERGY CHANGE CRITERION GTEST=5.0E-01 - GEOMETRY OPTIMIZATION GRADIENT COMPONENT CRITERION DIIS - USE DIIS METHOD IN BFGS GEOMETRY OPTIMIZATION ------------------------------------------------------------------------------ NPAIRS = 861 NUMBER OF ATOMS = 42 TOTAL NUMBER OF BASIS FUNCTIONS = 123 TOTAL NUMBER OF ELECTRONS = 144 DEFAULT SETTINGS FOR CALCULATION -------------------------------- - D&C TEMPERATURE OF 1000.00 K WILL BE USED - NO TIME LIMIT ON CALCULATION ETEST = 0.002000 XTEST = 0.000100 GNTEST = 1.403122 GTEST = 0.500000 NUMBER OF VARIABLES= 126 UPDATING PAIRLIST NPAIRS = 861 WARNING: NO CONVERGENCE IN SCF CALCULATION; MAXIMUM ITERATION COUNT (MAXIT=100) HAS BEEN REACHED CYCLE = 0 TIME = 3.786 ENERGY = NaN GNORM = NaN GRDMAX = NaN GRDAVR = NaN DELTAE = 0.000000 DELTAX = 0.000000 WARNING: NO CONVERGENCE IN SCF CALCULATION; MAXIMUM ITERATION COUNT (MAXIT=100) HAS BEEN REACHED