HyperChem log start -- Wed Aug 29 11:25:48 2012.

Geometry optimization, SemiEmpirical, molecule = (untitled).

AM1
PolakRibiere optimizer
Convergence limit = 0.0100000 Iteration limit = 50
Accelerate convergence = YES
Optimization algorithm = Polak-Ribiere
Criterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 30
RHF Calculation:
Singlet state calculation
Number of electrons = 10
Number of Double Occupied Levels = 5
Charge on the System = 0
Total Orbitals = 8
Starting AM1 calculation with 8 orbitals
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=1196.51925]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=0.20322]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=0.00898]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=1 Diff=387.51006]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=2 Diff=67.81506]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=3 Diff=25.33987]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=4 Diff=9.27302]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=5 Diff=0.01040]
E=-10.2632 Grad=323.616 Conv=NO(0 cycles 1 points) [Iter=6 Diff=0.00001]
E=2621.7799 Grad=7097.162 Conv=NO(0 cycles 2 points) [Iter=1 Diff=326.75771]
E=2621.7799 Grad=7097.162 Conv=NO(0 cycles 2 points) [Iter=2 Diff=37.61027]
E=2621.7799 Grad=7097.162 Conv=NO(0 cycles 2 points) [Iter=3 Diff=5.08892]
E=2621.7799 Grad=7097.162 Conv=NO(0 cycles 2 points) [Iter=4 Diff=1.35216]
E=2621.7799 Grad=7097.162 Conv=NO(0 cycles 2 points) [Iter=5 Diff=0.00000]
E=-207.3570 Grad=164.108 Conv=NO(0 cycles 3 points) [Iter=1 Diff=1.14805]
E=-207.3570 Grad=164.108 Conv=NO(0 cycles 3 points) [Iter=2 Diff=0.08089]
E=-207.3570 Grad=164.108 Conv=NO(0 cycles 3 points) [Iter=3 Diff=0.00555]
E=-214.5701 Grad=28.069 Conv=NO(1 cycles 4 points) [Iter=1 Diff=0.05052]
E=-214.5701 Grad=28.069 Conv=NO(1 cycles 4 points) [Iter=2 Diff=0.00348]
E=-214.8233 Grad=8.102 Conv=NO(1 cycles 5 points) [Iter=1 Diff=0.00242]
E=-214.8451 Grad=0.019 Conv=YES(2 cycles 6 points) [Iter=1 Diff=0.00000]
ENERGIES AND GRADIENT
Total Energy
Total Energy
Binding Energy
Isolated Atomic Energy
Electronic Energy
Core-Core Interaction
Heat of Formation
Gradient

= -9550.3068847 (kcal/mol)
= -15.219078910 (a.u.)
=
-214.8451087 (kcal/mol)
= -9335.4617760 (kcal/mol)
= -15400.3293275 (kcal/mol)
=
5850.0224427 (kcal/mol)
=
11.1548913 (kcal/mol)
=
0.0020207 (kcal/mol/Ang)

MOLECULAR POINT GROUP

D*H
EIGENVALUES(eV)
Symmetry:
1 SIG
Eigenvalue: -41.393429
Symmetry:
Eigenvalue:

1 PIG
1.002707

1 SIU
-21.430304

1 PIU
-16.192305

1 PIG
1.002707

2 SIU
6.031491

1 PIU
-16.192305

2 SIG
-14.323111

ATOMIC ORBITAL ELECTRON POPULATIONS

AO:
1 S N
1 Px N
1.844045
1.155642

1 Py N
1.000314

AO:

2 Pz N
1.000000

2 Px N
1.155642

2 Py N
1.000314

1 Pz N
1.000000

NET CHARGES AND COORDINATES

Atom Z
Charge
1
2

7
7

0.000000
0.000000

Coordinates(Angstrom)
x
y
z
-1.57088
0.46589
0.00000
-0.46633
0.51550
-0.00000

2 S N
1.844045

Mass
14.00700
14.00700

ATOMIC GRADIENTS
Atom Z
Gradients(kcal/mol/Angstrom)
x
y
z
1 7
-0.00350
-0.00016
-0.00000
2 7
0.00350
0.00016
0.00000
Dipole (Debyes) x
y
z
Total
Point-Chg.
0.000
0.000
0.000
0.000
sp Hybrid
0.000
-0.000
0.000
0.000
pd Hybrid
0.000
0.000
0.000
0.000
Sum
0.000
-0.000
0.000
0.000
Single Point, SemiEmpirical, molecule = (untitled).
AM1
Convergence limit = 0.0100000 Iteration limit = 50
Accelerate convergence = YES
RHF Calculation:
Singlet state calculation
Number of electrons = 10
Number of Double Occupied Levels = 5
Charge on the System = 0
Total Orbitals = 8
Starting AM1 calculation with 8 orbitals
Iteration = 1 Difference = 1697.28481
Iteration = 2 Difference = 0.17700
Iteration = 3 Difference = 0.01206
Iteration = 4 Difference = 0.00090
Energy=-214.845109 Gradient=0.001653 Symmetry=D*H
ENERGIES AND GRADIENT
Total Energy
Total Energy
Binding Energy
Isolated Atomic Energy
Electronic Energy
Core-Core Interaction
Heat of Formation
Gradient

= -9550.3068847 (kcal/mol)
= -15.219078910 (a.u.)
=
-214.8451087 (kcal/mol)
= -9335.4617760 (kcal/mol)
= -15400.3293728 (kcal/mol)
=
5850.0224881 (kcal/mol)
=
11.1548913 (kcal/mol)
=
0.0016525 (kcal/mol/Ang)

MOLECULAR POINT GROUP

D*H
EIGENVALUES(eV)
Symmetry:
1 SIG
Eigenvalue: -41.393414

1 SIU
-21.430305

1 PIU
-16.192299

1 PIU
-16.192299

2 SIG
-14.323109

Symmetry:
Eigenvalue:

1 PIG
1.002710

1 PIG
1.002710

2 SIU
6.031498

ATOMIC ORBITAL ELECTRON POPULATIONS

AO:
1 S N
1 Px N
1.844045
1.155641

1 Py N
1.000314

AO:

2 Pz N
1.000000

2 Px N
1.155641

2 Py N
1.000314

NET CHARGES AND COORDINATES

Atom Z
Charge
1
2

7
7

0.000000
0.000000

Coordinates(Angstrom)
x
y
z
-1.57088
0.46589
0.00000
-0.46633
0.51550
-0.00000

ATOMIC GRADIENTS
Atom Z
Gradients(kcal/mol/Angstrom)
x
y
z
1 7
-0.00286
-0.00013
0.00000
2 7
0.00286
0.00013
-0.00000
Dipole (Debyes) x
Point-Chg.
0.000
sp Hybrid
0.000
pd Hybrid
0.000
Sum
0.000
HyperChem log stop -- Wed

1 Pz N
1.000000

y
z
Total
0.000
0.000
0.000
0.000
-0.000
0.000
0.000
0.000
0.000
0.000
-0.000
0.000
Aug 29 11:31:07 2012.

2 S N
1.844045

Mass
14.00700
14.00700