****************************************************************************** * * * 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 = 210 NUMBER OF ATOMS = 21 TOTAL NUMBER OF BASIS FUNCTIONS = 42 TOTAL NUMBER OF ELECTRONS = 42 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 = 0.992157 GTEST = 0.500000 NUMBER OF VARIABLES= 63 UPDATING PAIRLIST NPAIRS = 210 CYCLE = 0 TIME = 0.045 ENERGY = -41.106140 GNORM = 73.608 GRDMAX = 27.5695 GRDAVR = 6.8544 DELTAE = 0.000000 DELTAX = 0.000000 CYCLE = 1 TIME = 0.050 ENERGY = -41.949305 GNORM = 51.573 GRDMAX = 13.3437 GRDAVR = 5.2729 DELTAE = -0.843165 DELTAX = 0.000366 CYCLE = 2 TIME = 0.018 ENERGY = -42.722516 GNORM = 26.942 GRDMAX = 6.9220 GRDAVR = 2.7639 DELTAE = -0.773211 DELTAX = 0.009735 CYCLE = 3 TIME = 0.019 ENERGY = -43.115926 GNORM = 19.547 GRDMAX = 6.9212 GRDAVR = 1.9137 DELTAE = -0.393410 DELTAX = 0.010124 CYCLE = 4 TIME = 0.015 ENERGY = -43.326828 GNORM = 17.479 GRDMAX = 7.3507 GRDAVR = 1.5749 DELTAE = -0.210903 DELTAX = 0.004866 CYCLE = 5 TIME = 0.016 ENERGY = -43.458351 GNORM = 14.979 GRDMAX = 5.8684 GRDAVR = 1.4401 DELTAE = -0.131523 DELTAX = 0.005700 CYCLE = 6 TIME = 0.012 ENERGY = -43.570778 GNORM = 8.981 GRDMAX = 3.3666 GRDAVR = 0.8727 DELTAE = -0.112427 DELTAX = 0.002515 CYCLE = 7 TIME = 0.013 ENERGY = -43.614120 GNORM = 7.445 GRDMAX = 2.8489 GRDAVR = 0.6722 DELTAE = -0.043342 DELTAX = 0.002552 CYCLE = 8 TIME = 0.025 ENERGY = -43.638154 GNORM = 7.110 GRDMAX = 2.5578 GRDAVR = 0.6567 DELTAE = -0.024034 DELTAX = 0.000597 CYCLE = 9 TIME = 0.010 ENERGY = -43.655588 GNORM = 4.662 GRDMAX = 1.6476 GRDAVR = 0.4588 DELTAE = -0.017434 DELTAX = 0.000841 CYCLE = 10 TIME = 0.010 ENERGY = -43.667051 GNORM = 3.161 GRDMAX = 1.1214 GRDAVR = 0.3105 DELTAE = -0.011464 DELTAX = 0.001261 CYCLE = 11 TIME = 0.010 ENERGY = -43.675646 GNORM = 2.477 GRDMAX = 0.6851 GRDAVR = 0.2659 DELTAE = -0.008594 DELTAX = 0.001099 CYCLE = 12 TIME = 0.009 ENERGY = -43.679109 GNORM = 2.820 GRDMAX = 0.9852 GRDAVR = 0.2728 DELTAE = -0.003464 DELTAX = 0.001106 CYCLE = 13 TIME = 0.010 ENERGY = -43.682034 GNORM = 2.195 GRDMAX = 0.6936 GRDAVR = 0.2212 DELTAE = -0.002925 DELTAX = 0.000396 CYCLE = 14 TIME = 0.010 ENERGY = -43.684574 GNORM = 1.601 GRDMAX = 0.4842 GRDAVR = 0.1624 DELTAE = -0.002539 DELTAX = 0.000342 GRADIENT COMPONENT TEST PASSED CYCLE = 15 TIME = 0.010 ENERGY = -43.686653 GNORM = 1.317 GRDMAX = 0.4229 GRDAVR = 0.1312 DELTAE = -0.002079 DELTAX = 0.000358 GRADIENT COMPONENT TEST PASSED CYCLE = 16 TIME = 0.010 ENERGY = -43.688279 GNORM = 1.175 GRDMAX = 0.4373 GRDAVR = 0.1137 DELTAE = -0.001626 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 17 TIME = 0.009 ENERGY = -43.689758 GNORM = 1.077 GRDMAX = 0.4461 GRDAVR = 0.1011 DELTAE = -0.001479 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 18 TIME = 0.010 ENERGY = -43.690971 GNORM = 0.978 GRDMAX = 0.4352 GRDAVR = 0.0893 DELTAE = -0.001213 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 19 TIME = 0.010 ENERGY = -43.691964 GNORM = 0.877 GRDMAX = 0.3765 GRDAVR = 0.0813 DELTAE = -0.000993 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 20 TIME = 0.009 ENERGY = -43.692817 GNORM = 0.760 GRDMAX = 0.3300 GRDAVR = 0.0665 DELTAE = -0.000853 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 21 TIME = 0.010 ENERGY = -43.693587 GNORM = 0.623 GRDMAX = 0.2494 GRDAVR = 0.0528 DELTAE = -0.000769 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 22 TIME = 0.010 ENERGY = -43.694309 GNORM = 0.474 GRDMAX = 0.1876 GRDAVR = 0.0422 DELTAE = -0.000722 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 23 TIME = 0.009 ENERGY = -43.694874 GNORM = 0.464 GRDMAX = 0.1335 GRDAVR = 0.0469 DELTAE = -0.000565 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 24 TIME = 0.010 ENERGY = -43.695369 GNORM = 0.459 GRDMAX = 0.1829 GRDAVR = 0.0456 DELTAE = -0.000495 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 25 TIME = 0.010 ENERGY = -43.695811 GNORM = 0.438 GRDMAX = 0.1991 GRDAVR = 0.0381 DELTAE = -0.000443 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 26 TIME = 0.010 ENERGY = -43.696207 GNORM = 0.368 GRDMAX = 0.1476 GRDAVR = 0.0342 DELTAE = -0.000396 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 27 TIME = 0.009 ENERGY = -43.696511 GNORM = 0.521 GRDMAX = 0.2856 GRDAVR = 0.0396 DELTAE = -0.000304 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED CYCLE = 28 TIME = 0.010 ENERGY = -43.696650 GNORM = 0.774 GRDMAX = 0.5050 GRDAVR = 0.0585 DELTAE = -0.000139 DELTAX = 0.000358 ENERGY TEST PASSED GRADIENT NORM TEST PASSED CYCLE = 29 TIME = 0.010 ENERGY = -43.696809 GNORM = 0.436 GRDMAX = 0.2540 GRDAVR = 0.0372 DELTAE = -0.000159 DELTAX = 0.000050 ENERGY TEST PASSED COORDINATE TEST PASSED GRADIENT NORM TEST PASSED GRADIENT COMPONENT TEST PASSED -- GEOMETRY OPTIMIZED -- FINAL QUANTITIES: ----------------- NUMBER OF FULLY DIAGONALIZED SUBSYSTEMS: 1 NUMBER OF FROZEN SUBSYSTEMS: 0 NUMBER OF SCF CALCULATIONS = 33 ELECTRONIC ENERGY = -5499.69354881 EV CORE-CORE REPULSIONS = 4409.03538004 EV TOTAL ENERGY = -1090.65816877 EV HEAT OF FORMATION = -43.69680928 KCAL/MOL FERMI ENERGY = 0.00000000 EV TIMINGS: ------- * NUMBER OF DIAGONALIZATIONS: 2 * SCF CYCLE: TOTAL 0.0070, AV. 0.0035 SEC. OF WHICH: FOCK BUILD 28.57%. (TOTAL 0.0020, AV. 0.0007 SEC.) ATOM ELEMENTAL CARTESIAN COORDINATES NUMBER SYMBOL X Y Z 1 C 0.02272 0.93103 0.55859 2 C -1.23318 0.34646 -0.07211 3 C -1.26502 -1.16189 0.06073 4 C -0.02130 -1.79289 -0.53111 5 C 1.23377 -1.21381 0.08905 6 C 1.26731 0.29452 -0.04393 7 C 0.05585 2.43322 0.38307 8 H 0.00550 0.69707 1.66074 9 H -2.13761 0.78691 0.42242 10 H -1.27011 0.62919 -1.15687 11 H -2.17400 -1.56409 -0.45765 12 H -1.34455 -1.44011 1.14455 13 H -0.04623 -2.90108 -0.36572 14 H -0.00503 -1.61728 -1.63889 15 H 2.13682 -1.65364 -0.40872 16 H 1.27727 -1.49452 1.17431 17 H 1.34029 0.57496 -1.12737 18 H 2.17791 0.69748 0.47099 19 H 0.07342 2.70313 -0.70026 20 H -0.84677 2.89803 0.84831 21 H 0.96633 2.86033 0.86817 ATOMIC CHARGES: ATOM ELEMENTAL PARTIAL PARTIAL PARTIAL NO. SYMBOL MULLIKEN CM1 CM2 CHARGE CHARGE CHARGE 1 C -0.10518 -0.10518 -0.08682 2 C -0.15163 -0.15163 -0.11425 3 C -0.15470 -0.15470 -0.11730 4 C -0.15483 -0.15483 -0.11743 5 C -0.15469 -0.15469 -0.11730 6 C -0.15164 -0.15164 -0.11426 7 C -0.20765 -0.20765 -0.15050 8 H 0.08566 0.08566 0.06730 9 H 0.07736 0.07736 0.05866 10 H 0.07916 0.07916 0.06047 11 H 0.07713 0.07713 0.05843 12 H 0.07784 0.07784 0.05914 13 H 0.07678 0.07678 0.05808 14 H 0.07819 0.07819 0.05949 15 H 0.07713 0.07713 0.05844 16 H 0.07784 0.07784 0.05915 17 H 0.07916 0.07916 0.06047 18 H 0.07735 0.07735 0.05865 19 H 0.07249 0.07249 0.05345 20 H 0.07212 0.07212 0.05307 21 H 0.07212 0.07212 0.05306 TOTAL MULLIKEN CHARGE = 0.0000 TOTAL CM1 CHARGE = 0.0000 TOTAL CM2 CHARGE = 0.0000 ---------------------------------------------------------- TOTAL TIME: 0.444000 SECONDS 0 DAYS 0 HOURS 0 MIN 0.44 SEC EE= -5499.69354881 EC= 4409.03538004 ET= -1090.65816877 HF= -43.69680928