Biomedical Engineering Reference
In-Depth Information
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
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Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
25-Sep-2007
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The first part reminds us that packages such as Gaussian 03 have been developed over a
number of years by a large team of people. There was a time in the 1970s when scientists
freely exchanged their software, but large packages now tend to be commercial in nature
and generally subject to the laws of copyright. The text box also serves the purpose of
giving the appropriate citation for my calculations in this topic.
The next piece of relevant output summarizes the iterative calculations
Rotational constants (GHZ): 2.0153582 0.6105112 0.5071802
Standard basis: 6-311G(d,p) (5D, 7F)
There are 282 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
282 basis functions,
472 primitive gaussians,
294 cartesian basis
functions
44 alpha electrons 44 beta electrons
nuclear repulsion energy 695.8408871868 Hartrees.
NAtoms=23 NActive=23 NUniq=23 SFac=1.00D+00 NAtFMM=60 Big=F
One-electron integrals computed using PRISM.
NBasis=282 RedAO=T NBF=282
NBsUse=282 1.00D-06 NBFU=282
Harris functional with IExCor=205 diagonalized for initial guess.
ExpMin=1.03D-01 ExpMax=8.59D+03 ExpMxC=1.30D+03 IAcc=1 IRadAn=1
AccDes= 1.00D-06
HarFok: IExCor=205 AccDes=1.00D-06 IRadAn=1 IDoV=1
ScaDFX=1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
.....
.....
The electronic state of the initial guess is 1-A.
Warning! Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
SCF Done: E(RHF)=-551.433305084 A.U. after 7 cycles
Convg=0.7930D-05
-V/T=1.9998
S**2=0.0000
