Input
!
! LiH-Molekuel
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
LiH-Molekuel
CS
Li
H 1 R
R=1.10
$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
LI
1 S 1 167.175846 0.303638 ( 0.009164)
1 S 2 30.651508 0.458287 ( 0.049361)
1 S 3 8.575187 0.601924 ( 0.168538)
1 S 4 2.945808 0.593848 ( 0.370563)
1 S 5 1.143944 0.328337 ( 0.416492)
1 S 6 0.471139 0.052824 ( 0.130334)
2 L 7 6.597564 -0.038883 ( -0.013253) 0.056666 ( 0.003760)
2 L 8 1.305830 -0.040912 ( -0.046992) 0.074973 ( 0.037679)
2 L 9 0.405851 -0.012244 ( -0.033785) 0.080295 ( 0.173897)
2 L 10 0.156146 0.044301 ( 0.250242) 0.058488 ( 0.418036)
2 L 11 0.067814 0.056364 ( 0.595117) 0.021007 ( 0.425860)
2 L 12 0.031084 0.012700 ( 0.240706) 0.001892 ( 0.101708)
H
3 S 13 35.523221 0.095030 ( 0.009164)
3 S 14 6.513144 0.143430 ( 0.049361)
3 S 15 1.822143 0.188385 ( 0.168538)
3 S 16 0.625955 0.185857 ( 0.370563)
3 S 17 0.243077 0.102760 ( 0.416492)
3 S 18 0.100112 0.016532 ( 0.130334)
TOTAL NUMBER OF SHELLS = 3
TOTAL NUMBER OF BASIS FUNCTIONS = 6
NUMBER OF ELECTRONS = 4
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 2
NUMBER OF OCCUPIED ORBITALS (BETA ) = 2
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 1.4432106797
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 1.4432106797
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 7833 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -7.836637839 -7.836637839 0.388566118 0.000000000
2 1 0 -7.889493214 -0.052855375 0.078127055 0.000000000
3 2 0 -7.897083471 -0.007590257 0.040795220 0.000000000
4 3 0 -7.898935779 -0.001852307 0.022032396 0.000000000
5 0 0 -7.899449140 -0.000513362 0.026746987 0.000000000
6 1 0 -7.899660503 -0.000211363 0.000268516 0.000000000
7 2 0 -7.899660534 -0.000000030 0.000089044 0.000000000
8 3 0 -7.899660539 -0.000000006 0.000043800 0.000000000
9 4 0 -7.899660541 -0.000000002 0.000023585 0.000000000
10 5 0 -7.899660542 -0.000000001 0.000012902 0.000000000
11 6 0 -7.899660542 0.000000000 0.000007076 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -7.8996605418 AFTER 11 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-2.3931 -0.3171 0.0798 0.1593 0.1593
A' A' A' A' A''
1 LI 1 S 0.990851 -0.223172 -0.187946 0.000000 0.000000
2 LI 1 S 0.015985 0.392498 0.817768 0.000000 0.000000
3 LI 1 X 0.000000 0.000000 0.000000 1.000000 0.000000
4 LI 1 Y -0.012024 0.366474 -0.605230 0.000000 0.000000
5 LI 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000
6 H 2 S 0.025367 0.550189 -0.118699 0.000000 0.000000
6
0.6202
A'
1 LI 1 S -0.069852
2 LI 1 S -0.912320
3 LI 1 X 0.000000
4 LI 1 Y -1.112205
5 LI 1 Z 0.000000
6 H 2 S 1.439179
...... END OF RHF CALCULATION ......
NSERCH= 5 ENERGY= -7.9534707
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 LI 3.0 0.0000000 0.0000149 0.0000000
2 H 1.0 0.0000000 -0.0000149 0.0000000
MAXIMUM GRADIENT = 0.0000149 RMS GRADIENT = 0.0000086
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
LiH-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
LI 3.0 0.0000000000 -0.3414170116 0.0000000000
H 1.0 0.0000000000 1.1650880787 0.0000000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
LI 3.0 0.0000000000 -0.3414170116 0.0000000000
H 1.0 0.0000000000 1.1650880787 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
LI
H 1 1.5065051
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
LI H
1 LI 0.0000000 1.5065051 *
2 H 1.5065051 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 1.0537845229
ELECTRONIC ENERGY = -9.0072552109
TOTAL ENERGY = -7.9534706880
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-2.3852 -0.2936 0.0794 0.1626 0.1626
A' A' A' A' A''
1 LI 1 S 0.993727 -0.164884 -0.197985 0.000000 0.000000
2 LI 1 S 0.023280 0.437793 0.798842 0.000000 0.000000
3 LI 1 X 0.000000 0.000000 0.000000 1.000000 0.000000
4 LI 1 Y -0.006373 0.348802 -0.616680 0.000000 0.000000
5 LI 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000
6 H 2 S 0.005512 0.550637 -0.124343 0.000000 0.000000
6
0.5725
A'
1 LI 1 S 0.073959
2 LI 1 S -0.748046
3 LI 1 X 0.000000
4 LI 1 Y -1.004700
5 LI 1 Z 0.000000
6 H 2 S 1.232160
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -12.6567854340
TWO ELECTRON ENERGY = 3.6495302231
NUCLEAR REPULSION ENERGY = 1.0537845229
------------------
TOTAL ENERGY = -7.9534706880
ELECTRON-ELECTRON POTENTIAL ENERGY = 3.6495302231
NUCLEUS-ELECTRON POTENTIAL ENERGY = -20.7645167072
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.0537845229
------------------
TOTAL POTENTIAL ENERGY = -16.0612019612
TOTAL KINETIC ENERGY = 8.1077312731
VIRIAL RATIO (V/T) = 1.9809736436
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -5.3577244619
BARE H ENERGY= -12.6567854340
ELECTRONIC ENERGY = -9.0072549480
KINETIC ENERGY= 8.1077312731
N-N REPULSION= 1.0537845229
TOTAL ENERGY= -7.9534704251
SIGMA PART(1+2)= -9.0072549480
(K,V1,2)= 8.1077312731 -20.7645167072 3.6495304861
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -7.9534704251 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
2.000000 2.000000
1 1.998953 1.003277
2 0.001047 0.996723
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 LI 1 S 1.99198 1.97644
2 LI 1 S 0.56419 0.57219
3 LI 1 X 0.00000 0.00000
4 LI 1 Y 0.44605 0.45366
5 LI 1 Z 0.00000 0.00000
6 H 2 S 0.99777 0.99771
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 2.6109240
2 0.3913067 0.6064626
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 LI 3.002231 -0.002231 3.002288 -0.002288
2 H 0.997769 0.002231 0.997712 0.002288
-------------------------------
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
1 2 1.507 1.000
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 LI 1.000 1.000 0.000
2 H 1.000 1.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.287605 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -4.887948 0.000000 4.887948
...... END OF PROPERTY EVALUATION ......