************************************************ * * * ArgusLab (tm) * * * * Version 4.0 * * * * Copyright (c) 1996-2003 * * * * Planaria Software LLC * * ALL RIGHTS RESERVED * * * * info@planaria-software.com * * http://www.planaria-software.com * * * ************************************************ *********************************************************************** WARNING -- ArgusLab may not be used in any manner that competes with the business of Planaria Software LLC or will provide assistance to any competitor of Planaria Software LLC. The licensee of this program is prohibited from giving any competitor of Planaria Software LLC. access to this program. By using this program, the user acknowledges that Planaria Software LLC. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to Planaria Software LLC that it is not a competitor of Planaria Software LLC. and that it will not use this program in any manner prohibited above. *********************************************************************** ********* Validated Experiment & Chemical System Settings ********** Calculation started: Tue Mar 31 16:11:58 2015 Title: C:\Users\student\ETI2015\Dawid Klups\CO2 System Type Molecular Mechanical Hamiltonian UFF (Molecular Mechanics) QEq charges will NOT be used Electrostatics Terms Simple cutoff Run Type Optimize Geometry Search Type Steepest Descents. Atoms 3 Water Model SPCE Coordinates angstroms Max. geom cycles 1000 Convergence criteria: max. grad. component < 0.000000 au. MM bond type quadratic Scratch Block Size for MM 3000000 bytes Update NB list every 20 cycles NB list build cutoff 10.0000 angs. NB cutoff 8.0000 angs. MM params internally stored Input Atomic Information ************************ 1 C -0.022607 0.018086 0.000000 2 O 1.297655 0.840989 0.000000 3 O -1.035411 0.940461 0.000000 Cite ArgusLab as: ***************** ArgusLab 4.0 Mark A. Thompson Planaria Software LLC, Seattle, WA. http://www.arguslab.com Journal Citations for this Calculation ************************************** Thompson, M. A., Zerner M. C. J. Am. Chem. Soc., 113, 8210, (1991) Mark A. Thompson, Eric D. Glendening, and David Feller J. Phys. Chem. 98, 10465-10476, (1994) Mark A. Thompson, and Gregory K. Schenter J. Phys. Chem. 99, 6374-6386, (1995) Mark A. Thompson, J. Phys. Chem. 100, 14492-14507, (1996) UFF references: *************** Rappe', A. K., et. al. JACS, 114, 10024-10035, 1992 Casewit, C. J., Colwell, K. S., and Rappe', A. K., JACS, 114, 10035-10046, 1992 Casewit, C. J., Colwell, K. S., and Rappe', A. K., JACS, 114, 10046-10053, 1992 Rappe', A. K. and Goddard, W. A., JPC, 95, 3358-3363, 1991 Rappe', A. K., Colwell, K. S., and Casewit, C. J., Inorg. Chem. 32, 3438-3450, 1993 ************************************************************* Constructing Chemical System(s) Memory for Main Chemical System Memory Requirements (bytes) ***************************** Core 808 Scratch 24000360 ParamCheck: not checking UFF params Ignoring oop terms in .top file for UFF. These will be made later, based on UFF atom types. System charge 0.000000 Making Bond List Making Bond Angle List Making Improper Torsion List Making Groups Arrays Making NonBonded Exclusion List NB exclusion list 0 sec. Assigning NonBonded parameters to atoms Making Initial NonBonded Lists Initial NB lists 0 sec. In BuildLists, print bonded lists Bonds ***** 1 3 (C)-(O) 1.436155 492.984516 1 2 (C)-(O) 1.436155 492.984516 Bond Angles *********** 3 1 2 (O)-(C)-(O) 109.470000 363.159049 Dihedral Angles *************** Improper Torsions *************** Bonded Topology -------------- Bonds 2 Bond Angles 1 Dihedral Angles 0 Imp. Torsions 0 NB Exclusion List 3 Initial NB List 0 Groups used in NB list 1 ***** Initial Energy Evaluation ***** Energy Components (au) ********************** MM Bond 0.01468253 MM Angle 0.00125255 MM Dihedral 0.00000000 MM ImpTor 0.00000000 MM vdW 0.00000000 MM Coulomb 0.00000000 ------------------------------------------------ Total 0.01593507 au Total 9.99941931 kcal/mol Energy Eval elapsed time 0 sec. ***** Geometry Optimization ***** Checkpointing coordinate to C:\Users\student\ETI2015\Dawid Klups\CO2.cor Geometry Search using Steepest Descents Cycle Energy(au) delE (au) Grad Norm |Max Grad(i)| alpha ************************************************************************ start 0.015935 0.0000e+000 0.176614 0.128231 1 0.005922 -1.0013e-002 0.106901 0.076818 4.0000e-001 2 0.002252 -3.6699e-003 0.064835 0.045903 4.0000e-001 3 0.000899 -1.3528e-003 0.039598 0.027398 4.0000e-001 4 0.000392 -5.0703e-004 0.024557 0.016351 4.0000e-001 5 0.000195 -1.9689e-004 0.015684 0.009767 4.0000e-001 6 0.000114 -8.1722e-005 0.010529 0.005846 4.0000e-001 7 0.000076 -3.7836e-005 0.007582 0.004357 4.0000e-001 8 0.000056 -2.0272e-005 0.005892 0.003643 4.0000e-001 9 0.000043 -1.2617e-005 0.004877 0.003129 4.0000e-001 10 0.000034 -8.8293e-006 0.004207 0.002738 4.0000e-001 11 0.000028 -6.6506e-006 0.003713 0.002426 4.0000e-001 12 0.000022 -5.2144e-006 0.003316 0.002167 4.0000e-001 13 0.000018 -4.1718e-006 0.002978 0.001945 4.0000e-001 14 0.000015 -3.3707e-006 0.002682 0.001751 4.0000e-001 15 0.000012 -2.7365e-006 0.002419 0.001578 4.0000e-001 16 0.000010 -2.2267e-006 0.002183 0.001425 4.0000e-001 17 0.000008 -1.8140e-006 0.001971 0.001286 4.0000e-001 18 0.000007 -1.4787e-006 0.001780 0.001162 4.0000e-001 19 0.000005 -1.2057e-006 0.001607 0.001050 4.0000e-001 20 0.000004 -9.8327e-007 0.001452 0.000948 4.0000e-001 21 0.000004 -8.0197e-007 0.001311 0.000857 4.0000e-001 22 0.000003 -6.5415e-007 0.001184 0.000774 4.0000e-001 23 0.000002 -5.3360e-007 0.001069 0.000699 4.0000e-001 24 0.000002 -4.3529e-007 0.000966 0.000632 4.0000e-001 25 0.000002 -3.5510e-007 0.000872 0.000571 4.0000e-001 26 0.000001 -2.8969e-007 0.000788 0.000515 4.0000e-001 27 0.000001 -2.3634e-007 0.000712 0.000465 4.0000e-001 28 0.000001 -1.9281e-007 0.000643 0.000420 4.0000e-001 29 0.000001 -1.5731e-007 0.000581 0.000380 4.0000e-001 30 0.000001 -1.2834e-007 0.000524 0.000343 4.0000e-001 31 0.000000 -1.0471e-007 0.000474 0.000310 4.0000e-001 32 0.000000 -8.5436e-008 0.000428 0.000280 4.0000e-001 33 0.000000 -6.9708e-008 0.000387 0.000253 4.0000e-001 34 0.000000 -5.6876e-008 0.000349 0.000228 4.0000e-001 35 0.000000 -4.6407e-008 0.000315 0.000206 4.0000e-001 36 0.000000 -3.7865e-008 0.000285 0.000186 4.0000e-001 37 0.000000 -3.0896e-008 0.000257 0.000168 4.0000e-001 38 0.000000 -2.5210e-008 0.000232 0.000152 4.0000e-001 39 0.000000 -2.0570e-008 0.000210 0.000137 4.0000e-001 40 0.000000 -1.6784e-008 0.000190 0.000124 4.0000e-001 41 0.000000 -1.3695e-008 0.000171 0.000112 4.0000e-001 42 0.000000 -1.1175e-008 0.000155 0.000101 4.0000e-001 43 0.000000 -9.1186e-009 0.000140 0.000091 4.0000e-001 44 0.000000 -7.4406e-009 0.000126 0.000083 4.0000e-001 45 0.000000 -6.0714e-009 0.000114 0.000075 4.0000e-001 46 0.000000 -4.9541e-009 0.000103 0.000067 4.0000e-001 47 0.000000 -4.0425e-009 0.000093 0.000061 4.0000e-001 48 0.000000 -3.2987e-009 0.000084 0.000055 4.0000e-001 49 0.000000 -2.6917e-009 0.000076 0.000050 4.0000e-001 50...
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