Input
!
! N-Atom, dreibindiger Stickstoff
!
$CONTRL SCFTYP=ROHF MULT=4 RUNTYP=ENERGY
COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Na-Atom
C1
N 7.0 0.00000 0.00000 0.00000
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
N
1 S 1 1027.828458 1.185541 ( 0.009164)
1 S 2 188.451223 1.789359 ( 0.049361)
1 S 3 52.721861 2.350183 ( 0.168538)
1 S 4 18.111382 2.318652 ( 0.370563)
1 S 5 7.033180 1.281976 ( 0.416492)
1 S 6 2.896652 0.206248 ( 0.130334)
2 L 7 39.198808 -0.147969 ( -0.013253) 0.525635 ( 0.003760)
2 L 8 7.758467 -0.155691 ( -0.046992) 0.695446 ( 0.037679)
2 L 9 2.411326 -0.046594 ( -0.033785) 0.744820 ( 0.173897)
2 L 10 0.927724 0.168591 ( 0.250242) 0.542535 ( 0.418036)
2 L 11 0.402911 0.214496 ( 0.595117) 0.194858 ( 0.425860)
2 L 12 0.184684 0.048330 ( 0.240706) 0.017552 ( 0.101708)
TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 5
NUMBER OF ELECTRONS = 7
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 4
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 2
TOTAL NUMBER OF ATOMS = 1
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 4
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8284 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -54.249111994 -54.249111994 0.000000000 0.000000000
2 1 -54.249111994 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -54.2491119945 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 1.500
S-SQUARED = 3.750
--------------------
------------
EIGENVECTORS
------------
1 2
3 4
5
-15.4467
-0.4225 -0.0612 -0.0612
-0.0612
A A
A A
A
1 N 1 S 0.998578 -0.241655 0.000000
0.000000 0.000000
2 N 1 S 0.006121 1.027384
0.000000 0.000000 0.000000
3 N 1 X 0.000000 0.000000
0.000000 1.000000 0.000000
4 N 1 Y 0.000000 0.000000
1.000000 0.000000 0.000000
5 N 1 Z 0.000000 0.000000
0.000000 0.000000 1.000000
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.11 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -74.2743017773
TWO ELECTRON ENERGY = 20.0251897828
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -54.2491119945
ELECTRON-ELECTRON POTENTIAL ENERGY = 20.0251897828
NUCLEUS-ELECTRON POTENTIAL ENERGY = -128.9153045110
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -108.8901147282
TOTAL KINETIC ENERGY = 54.6410027337
VIRIAL RATIO (V/T) = 1.9928278999
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2 3
4 5
2.000000 2.000000
1.000000 1.000000 1.000000
1 2.000000 2.000000
1.000000 1.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 N 3.000000 3.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 N 1 S 2.00000 2.00000
2 N 1 S 2.00000 2.00000
3 N 1 X 1.00000 1.00000
4 N 1 Y 1.00000 1.00000
5 N 1 Z 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 7.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 N 7.000000 0.000000 7.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED
FREE
ATOM VALENCE VALENCE VALENCE
1 N 3.000 0.000
3.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 N 7.0 0.0000000
Weil die Spins nur in p-AO's sind!