************************************************ * * * 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 16:14:59 2015 Title: C:\Users\student\ETI2015\Dawid Klups\CO2 System Type Quantum Mechanical Hamiltonian AM1 (NDDO) SCF Type RHF Run Type Optimize Geometry Search Type Steepest Descents. Atoms 3 Electrons 16 Water Model SPCE Coordinates angstroms Basis set Minimal Valence Basis as STO 3G Max. SCF cycles 200 SCF convergence 1.5936e-013 au. for energy Max. geom cycles 1000 Convergence criteria: max. grad. component < 0.000000 au. AM1 param file C:\Program Files (x86)\ArgusLab\params\am1.prm SCF saved every 1000 cycles Two-electron integrals buffer size 1000 storage random list in core Property integrals one center Dipole integrals length operator Input Atomic Information ************************ 1 C 0.045099 0.048156 0.000000 2 O 1.267552 0.801912 0.000000 3 O -1.073015 0.949468 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) AM1 references: *************** Michael J. S. Dewar, Eve G. Zoebisch Eamonn F. Healy, and James J. P. Stewart JACS, 107, 3902-3909, (1985) ************************************************************* Constructing Chemical System(s) Basis Set *********** basis functions : 12 shells : 6 primitives : 18 Memory for Main Chemical System Max. number 2-ele. ints. = 348 Memory Requirements (bytes) ***************************** Core 87616 Scratch 2880 System charge 0.000000 ***** Integrals ***** AM1 two-center two-electron integrals MNDO-type Two-electron integrals: elapsed time 0 sec. elapsed time 0 sec. Coulomb integrals for semi-empirical elapsed time 0 sec. One-center exchange integrals for semi-empirical elapsed time 0 sec. Total number of 2-ele integrals 222 Integrals elapsed time 0 sec. ***** SCF ***** Core repulsion 22.3333 au Calculating one electron matrix Diagonalizing starting one-ele. matrix Performing SCF Cycle Energy (au) Difference ********************************************** 1 -27.215523 2 -27.343926408 -0.128403 3 -27.961852701 -0.617926 4 -28.008606501 -0.0467538 5 -28.011192778 -0.00258628 6 -28.017595715 -0.00640294 7 -28.018904627 -0.00130891 8 -28.019397890 -0.000493263 9 -28.019595660 -0.00019777 10 -28.019677333 -8.16735e-005 11 -28.019711610 -3.42773e-005 12 -28.019726133 -1.45229e-005 13 -28.019732322 -6.18907e-006 14 -28.019734435 -2.11251e-006 15 -28.019735963 -1.52829e-006 16 -28.019736531 -5.6784e-007 17 -28.019736775 -2.43991e-007 18 -28.019736880 -1.04911e-007 19 -28.019736925 -4.51303e-008 20 -28.019736944 -1.94197e-008 21 -28.019736953 -8.358e-009 22 -28.019736956 -3.59766e-009 23 -28.019736958 -1.54871e-009 24 -28.019736959 -6.66724e-010 25 -28.019736959 -2.87059e-010 26 -28.019736959 -1.23585e-010 27 -28.019736959 -5.32125e-011 28 -28.019736959 -2.29008e-011 29 -28.019736959 -9.86233e-012 30 -28.019736959 -4.22062e-012 31 -28.019736959 -1.8332e-012 32 -28.019736959 -7.95808e-013 33 -28.019736959 -3.2685e-013 34 -28.019736959 -1.7053e-013 35 -28.019736959 -7.10543e-014 SCF converged Writing final SCF to disk Final SCF Energy = -28.0197369592 au Final SCF Energy = -17582.6663 kcal/mol Saving the final SCF to the restart file C:\Users\student\ETI2015\Dawid Klups\CO2.restartscf SCF 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 -28.019737 0.0000e+000 0.512772 0.358509 1 -28.117837 -9.8100e-002 0.425395 0.302910 4.0000e-001 2 -28.177924 -6.0087e-002 0.271582 0.207906 4.0000e-001 3 -28.201141 -2.3217e-002 0.164275 0.133840 4.0000e-001 4 -28.210516 -9.3748e-003 0.128648 0.098319 4.0000e-001 5 -28.216768 -6.2514e-003 0.115646 0.083279 4.0000e-001 6 -28.221905 -5.1374e-003 0.106667 0.075494 4.0000e-001 7 -28.226292 -4.3870e-003 0.099051 0.070211 4.0000e-001 8 -28.230083 -3.7906e-003 0.092348 0.065961 4.0000e-001 9 -28.233383 -3.2999e-003 0.086363 0.062262 4.0000e-001 10 -28.236272 -2.8896e-003 0.080963 0.058924 4.0000e-001 11 -28.238814 -2.5420e-003 0.076048 0.055855 4.0000e-001 12 -28.241059 -2.2445e-003 0.071542 0.053002 4.0000e-001 13 -28.243046 -1.9876e-003 0.067387 0.050330 4.0000e-001 14 -28.244811 -1.7643e-003 0.063536 0.047813 4.0000e-001 15 -28.246380 -1.5690e-003 0.059952 0.045434 4.0000e-001 16 -28.247777 -1.3975e-003 0.056606 0.043178 4.0000e-001 17 -28.249023 -1.2462e-003 0.053474 0.041034 4.0000e-001 18 -28.250136 -1.1123e-003 0.050536 0.038994 4.0000e-001 19 -28.251129 -9.9362e-004 0.047775 0.037051 4.0000e-001 20 -28.252017 -8.8814e-004 0.045177 0.035199 4.0000e-001 21 -28.252812 -7.9425e-004 0.042729 0.033433 4.0000e-001 22 -28.253522 -7.1057e-004 0.040421 0.031750 4.0000e-001 23 -28.254158 -6.3591e-004 0.038242 0.030145 4.0000e-001 24 -28.254727 -5.6923e-004 0.036185 0.028615 4.0000e-001 25 -28.255237 -5.0966e-004 0.034241 0.027157 4.0000e-001 26 -28.255693 -4.5639e-004 0.032404 0.025769 4.0000e-001 27 -28.256102 -4.0874e-004 0.030667 0.024446 4.0000e-001 28 -28.256468 -3.6611e-004 0.029024 0.023187 4.0000e-001 29 -28.256796 -3.2795e-004 0.027471 0.021990 4.0000e-001 30 -28.257090 -2.9378e-004 0.026001 0.020850 4.0000e-001 31 -28.257353 -2.6319e-004 0.024611 0.019767 4.0000e-001 32 -28.257589 -2.3580e-004 0.023295 0.018738 4.0000e-001 33 -28.257800 -2.1126e-004 0.022050 0.017759 4.0000e-001 34 -28.257989 -1.8928e-004 0.020872 0.016830 4.0000e-001 35 -28.2581...
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