| Arbeiten mit GAMESS |
STO-6G (6-311G-p3-d1-diffsp)
Input
!
! HeH_plus-Molekuelkation
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
HeH_plus-Molekuelkation
C1
He
H 1 R
R=0.70
$END
Output
YOUR FULLY SUBSTITUTED Z-MATRIX IS
HE
H 1 0.7000000
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.395 IYY= 0.395 IZZ= 0.000
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
HE 2.0 0.0000000000 0.0000000000 -0.2660770624
H 1.0 0.0000000000 0.0000000000 1.0567311290
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
HE H
1 HE 0.0000000 0.7000000 *
2 H 0.7000000 * 0.0000000
* ... LESS THAN 3.000
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
HE
1 S 1 65.984568 0.151202 ( 0.009164)
1 S 2 12.098198 0.228212 ( 0.049361)
1 S 3 3.384640 0.299739 ( 0.168538)
1 S 4 1.162715 0.295717 ( 0.370563)
1 S 5 0.451516 0.163501 ( 0.416492)
1 S 6 0.185959 0.026305 ( 0.130334)
H
2 S 7 35.523221 0.095030 ( 0.009164)
2 S 8 6.513144 0.143430 ( 0.049361)
2 S 9 1.822143 0.188385 ( 0.168538)
2 S 10 0.625955 0.185857 ( 0.370563)
2 S 11 0.243077 0.102760 ( 0.416492)
2 S 12 0.100112 0.016532 ( 0.130334)
TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 2
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = 1
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 1.5119349978
NSERCH= 4 ENERGY= -2.8872798
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 HE 2.0 0.0000000 0.0000000 0.0000071
2 H 1.0 0.0000000 0.0000000 -0.0000071
MAXIMUM GRADIENT = 0.0000071 RMS GRADIENT = 0.0000041
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
HeH_plus-Molekuelkation
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
HE 2.0 0.0000000000 0.0000000000 -0.2610925542
H 1.0 0.0000000000 0.0000000000 0.6794886982
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
HE
H 1 0.9405813
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
HE H
1 HE 0.0000000 0.9405813 *
2 H 0.9405813 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 1.1252132613
ELECTRONIC ENERGY = -4.0124930690
TOTAL ENERGY = -2.8872798077
------------------
MOLECULAR ORBITALS
------------------
1 2
-1.5301 -0.2844
A A
1 HE 1 S 0.907443 -0.633178
2 H 2 S 0.183772 1.091144
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -4.9647818478
TWO ELECTRON ENERGY = 0.9522887788
NUCLEAR REPULSION ENERGY = 1.1252132613
------------------
TOTAL ENERGY = -2.8872798077
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.9522887788
NUCLEUS-ELECTRON POTENTIAL ENERGY = -7.4377802514
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.1252132613
------------------
TOTAL POTENTIAL ENERGY = -5.3602782113
TOTAL KINETIC ENERGY = 2.4729984036
VIRIAL RATIO (V/T) = 2.1675219052
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.789681
2 0.210319
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 1.78968 1.71367
2 H 2 S 0.21032 0.28633
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.6469055
2 0.1427751 0.0675443
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.789681 0.210319 1.713667 0.286333
2 H 0.210319 0.789681 0.286333 0.713667
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND
ATOM PAIR DIST ORDER
1 2 0.941 0.376
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 HE 0.376 0.376 0.000
2 H 0.376 0.376 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.135869 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 2.784580
2.784580
...... END OF PROPERTY EVALUATION ......
Input
!
! HeH_plus-Molekuelkation
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3 NDFUNC=1 DIFFSP=.T. DIFFS=.F. $END
$GUESS GUESS=HUCKEL $END
$DATA
HeH_plus-Molekuelkation
C1
He
H 1 R
R=0.70
$END
Output
HE
1 S 1 98.124300 0.638716 ( 0.028745)
1 S 2 14.768900 1.117151 ( 0.208061)
1 S 3 3.318830 1.467924 ( 0.837635)
2 S 4 0.874047 0.644260 ( 1.000000)
3 S 5 0.244564 0.247859 ( 1.000000)
4 P 6 3.000000 5.627839 ( 1.000000)
5 P 7 0.750000 0.994871 ( 1.000000)
6 P 8 0.187500 0.175870 ( 1.000000)
H
7 S 9 33.865000 0.255069 ( 0.025494)
7 S 10 5.094790 0.460109 ( 0.190373)
7 S 11 1.158790 0.678321 ( 0.852161)
8 S 12 0.325840 0.307371 ( 1.000000)
9 S 13 0.102741 0.129336 ( 1.000000)
10 P 14 3.000000 5.627839 ( 1.000000)
11 P 15 0.750000 0.994871 ( 1.000000)
12 P 16 0.187500 0.175870 ( 1.000000)
TOTAL NUMBER OF SHELLS = 12
TOTAL NUMBER OF BASIS FUNCTIONS = 24
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = 1
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 1.5119349978
NSERCH= 6 ENERGY= -2.9307124
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 HE 2.0 0.0000000 0.0000000 0.0000052
2 H 1.0 0.0000000 0.0000000 -0.0000052
MAXIMUM GRADIENT = 0.0000052 RMS GRADIENT = 0.0000030
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
HeH_plus-Molekuelkation
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
HE 2.0 0.0000000000 0.0000000000 -0.1760091774
H 1.0 0.0000000000 0.0000000000 0.5944053214
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
HE
H 1 0.7704145
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
HE H
1 HE 0.0000000
0.7704145 *
2 H 0.7704145 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 1.3737468599
ELECTRONIC ENERGY = -4.3044592847
TOTAL ENERGY = -2.9307124248
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-1.6365 -0.2658 -0.0582 -0.0165 -0.0165
A A A A A
1 HE 1 S 0.259391 -0.105172 -0.038476 0.000000 0.000000
2 HE 1 S 0.490108 -0.235641 0.024731 0.000000 0.000000
3 HE 1 S 0.245731 -0.341982 -1.521820 0.000000 0.000000
4 HE 1 X 0.000000 0.000000 0.000000 -0.000297 0.018421
5 HE 1 Y 0.000000 0.000000 0.000000 0.018421 0.000297
6 HE 1 Z 0.009322 0.009553 -0.009824 0.000000 0.000000
7 HE 1 X 0.000000 0.000000 0.000000 -0.000111 0.006883
8 HE 1 Y 0.000000 0.000000 0.000000 0.006883 0.000111
9 HE 1 Z 0.029774 0.026388 -0.062886 0.000000 0.000000
10 HE 1 X 0.000000 0.000000 0.000000 -0.007404 0.459498
11 HE 1 Y 0.000000 0.000000 0.000000 0.459498 0.007404
12 HE 1 Z 0.012158 0.168122 -0.773936 0.000000 0.000000
13 H 2 S 0.131950 0.186752 -0.137725 0.000000 0.000000
14 H 2 S 0.101944 0.334730 0.188713 0.000000 0.000000
15 H 2 S -0.019384 0.602152 1.843367 0.000000 0.000000
16 H 2 X 0.000000 0.000000 0.000000 -0.000202 0.012562
17 H 2 Y 0.000000 0.000000 0.000000 0.012562 0.000202
18 H 2 Z -0.008214 0.004040 0.004010 0.000000 0.000000
19 H 2 X 0.000000 0.000000 0.000000 0.000045 -0.002794
20 H 2 Y 0.000000 0.000000 0.000000 -0.002794 -0.000045
21 H 2 Z -0.024631 0.018925 -0.016608 0.000000 0.000000
22 H 2 X 0.000000 0.000000 0.000000 -0.009365 0.581207
23 H 2 Y 0.000000 0.000000 0.000000 0.581207 0.009365
24 H 2 Z 0.000333 0.182106 -0.707027 0.000000 0.000000
6 7 8 9 10
0.2467 0.2532 0.2532 0.2933 0.7766
A A A A A
1 HE 1 S 0.050442 0.000000 0.000000 -0.098200 -0.105779
2 HE 1 S 0.088332 0.000000 0.000000 -0.390854 -1.108395
3 HE 1 S 2.270283 0.000000 0.000000 -1.679953 5.195308
4 HE 1 X 0.000000 0.016963 -0.001663 0.000000 0.000000
5 HE 1 Y 0.000000 0.001663 0.016963 0.000000 0.000000
6 HE 1 Z -0.022929 0.000000 0.000000 0.002626 -0.021505
7 HE 1 X 0.000000 -0.050550 0.004954 0.000000 0.000000
8 HE 1 Y 0.000000 -0.004954 -0.050550 0.000000 0.000000
9 HE 1 Z 0.053957 0.000000 0.000000 -0.030306 0.093600
10 HE 1 X 0.000000 1.714227 -0.168005 0.000000 0.000000
11 HE 1 Y 0.000000 0.168005 1.714227 0.000000 0.000000
12 HE 1 Z -0.526209 0.000000 0.000000 -1.544906 1.418122
13 H 2 S -0.051139 0.000000 0.000000 0.104874 -0.142908
14 H 2 S -0.647072 0.000000 0.000000 2.657405 -2.258125
15 H 2 S -1.007069 0.000000 0.000000 -0.222804 -1.945004
16 H 2 X 0.000000 -0.012889 0.001263 0.000000 0.000000
17 H 2 Y 0.000000 -0.001263 -0.012889 0.000000 0.000000
18 H 2 Z 0.014138 0.000000 0.000000 0.004792 -0.016040
19 H 2 X 0.000000 0.063158 -0.006190 0.000000 0.000000
20 H 2 Y 0.000000 0.006190 0.063158 0.000000 0.000000
21 H 2 Z -0.018136 0.000000 0.000000 -0.031484 0.321541
22 H 2 X 0.000000 -1.686651 0.165302 0.000000 0.000000
23 H 2 Y 0.000000 -0.165302 -1.686651 0.000000 0.000000
24 H 2 Z 2.066606 0.000000 0.000000 -0.606462 1.183995
11
1.2003
A
1 HE 1 S 0.000000
2 HE 1 S 0.000000
3 HE 1 S 0.000000
4 HE 1 X 0.010880
5 HE 1 Y -0.025212
6 HE 1 Z 0.000000
7 HE 1 X -0.313430
8 HE 1 Y 0.726273
9 HE 1 Z 0.000000
10 HE 1 X 0.181952
11 HE 1 Y -0.421617
12 HE 1 Z 0.000000
13 H 2 S 0.000000
14 H 2 S 0.000000
15 H 2 S 0.000000
16 H 2 X 0.017631
17 H 2 Y -0.040855
18 H 2 Z 0.000000
19 H 2 X -0.290223
20 H 2 Y 0.672499
21 H 2 Z 0.000000
22 H 2 X 0.148819
23 H 2 Y -0.344840
24 H 2 Z 0.000000
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -5.3358718232
TWO ELECTRON ENERGY = 1.0314125385
NUCLEAR REPULSION ENERGY = 1.3737468599
------------------
TOTAL ENERGY = -2.9307124248
ELECTRON-ELECTRON POTENTIAL ENERGY = 1.0314125385
NUCLEUS-ELECTRON POTENTIAL ENERGY = -8.2639711441
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3737468599
------------------
TOTAL POTENTIAL ENERGY = -5.8588117458
TOTAL KINETIC ENERGY = 2.9280993210
VIRIAL RATIO (V/T) = 2.0008924232
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -3.2730466810
BARE H ENERGY= -5.3358718232
ELECTRONIC ENERGY = -4.3044592521
KINETIC ENERGY= 2.9280993210
N-N REPULSION= 1.3737468599
TOTAL ENERGY= -2.9307123922
SIGMA PART(1+2)= -4.3044592521
(K,V1,2)= 2.9280993210 -8.2639711441 1.0314125711
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -2.9307123922 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
2.000000
1 1.722649
2 0.277351
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 0.37103 0.39078
2 HE 1 S 0.93388 0.67837
3 HE 1 S 0.40349 0.31693
4 HE 1 X 0.00000 0.00000
5 HE 1 Y 0.00000 0.00000
6 HE 1 Z 0.00135 0.00091
7 HE 1 X 0.00000 0.00000
8 HE 1 Y 0.00000 0.00000
9 HE 1 Z 0.00963 0.00365
10 HE 1 X 0.00000 0.00000
11 HE 1 Y 0.00000 0.00000
12 HE 1 Z 0.00327 0.00474
13 H 2 S 0.13184 0.13318
14 H 2 S 0.13935 0.21979
15 H 2 S -0.02073 0.07761
16 H 2 X 0.00000 0.00000
17 H 2 Y 0.00000 0.00000
18 H 2 Z 0.00290 0.00672
19 H 2 X 0.00000 0.00000
20 H 2 Y 0.00000 0.00000
21 H 2 Z 0.02429 0.09841
22 H 2 X 0.00000 0.00000
23 H 2 Y 0.00000 0.00000
24 H 2 Z -0.00030 0.06891
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.5313952
2 0.1912537 0.0860974
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.722649 0.277351 1.395375 0.604625
2 H 0.277351 0.722649 0.604625 0.395375
-------------------------------
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 0.770 0.478
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 HE 0.478 0.478 0.000
2 H 0.478 0.478 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.039767 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.769899 1.769899
...... END OF PROPERTY EVALUATION ......
Input
!
! HeH_plus-Molekuelkation, S1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=OPTIMIZE CITYP=GUGA COORD=ZMT $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$STATPT OPTTOL=1.0E-7 NSTEP=100 $END
$BASIS GBASIS=N311 NPFUNC=3 NDFUNC=1 DIFFSP=.T. NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=0 NDOC=1 NVAL=23 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=MOREAD NORB=24 $END
$DATA
HeH_plus-Molekuelkation, S1
C1
He
H 1 R
R=0.70
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 10:42:12 LT 17-JAN-2003
E= -2.9307124248, E(NUC)= 1.3737468599
$VEC
1 1 2.59391013E-01 4.90107848E-01 2.45730728E-01 0.00000000E+00 0.00000000E+00
1 2 9.32200891E-03 0.00000000E+00 0.00000000E+00 2.97737741E-02 0.00000000E+00
bis
24 4 0.00000000E+00 0.00000000E+00-1.02649588E+00 0.00000000E+00 0.00000000E+00
24 5 1.00445488E+00 0.00000000E+00 0.00000000E+00 1.90704312E-01
$END
Output
NSERCH= 14 ENERGY= -2.4993852
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 HE 2.0 0.0000000 0.0000000 0.0000000
2 H 1.0 0.0000000 0.0000000 0.0000000
MAXIMUM GRADIENT = 0.0000000 RMS GRADIENT = 0.0000000
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
HeH_plus-Molekuelkation, S1
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
HE 2.0 0.0000000000 0.0000000000 -1.2611785634
H 1.0 0.0000000000 0.0000000000 1.6795747075
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
HE
H 1 2.9407533
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
HE H
1 HE 0.0000000 2.9407533 *
2 H 2.9407533 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.3598923136
ELECTRONIC ENERGY = -3.2581823876
TOTAL ENERGY = -2.8982900740
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-1.0979 -0.4981 -0.0038 0.0058 0.0058
A A A A A
1 HE 1 S 0.263389 -0.007372 0.020791 0.000000 0.000000
2 HE 1 S 0.487432 -0.013572 0.097731 0.000000 0.000000
3 HE 1 S 0.396511 -0.017399 -0.057534 0.000000 0.000000
4 HE 1 X 0.000000 0.000000 0.000000 -0.000837 0.003356
5 HE 1 Y 0.000000 0.000000 0.000000 0.003356 0.000837
6 HE 1 Z 0.000194 0.000199 -0.006466 0.000000 0.000000
7 HE 1 X 0.000000 0.000000 0.000000 0.003333 -0.013368
8 HE 1 Y 0.000000 0.000000 0.000000 -0.013368 -0.003333
9 HE 1 Z 0.004902 0.000763 0.016768 0.000000 0.000000
10 HE 1 X 0.000000 0.000000 0.000000 -0.024919 0.099949
11 HE 1 Y 0.000000 0.000000 0.000000 0.099949 0.024919
12 HE 1 Z 0.012895 -0.000312 -0.227237 0.000000 0.000000
13 H 2 S 0.001446 0.238168 0.012202 0.000000 0.000000
14 H 2 S 0.000504 0.504164 0.017533 0.000000 0.000000
15 H 2 S 0.008038 0.383384 0.000599 0.000000 0.000000
16 H 2 X 0.000000 0.000000 0.000000 -0.003973 0.015934
17 H 2 Y 0.000000 0.000000 0.000000 0.015934 0.003973
18 H 2 Z -0.000121 0.000022 0.014484 0.000000 0.000000
19 H 2 X 0.000000 0.000000 0.000000 0.006026 -0.024172
20 H 2 Y 0.000000 0.000000 0.000000 -0.024172 -0.006026
21 H 2 Z 0.000414 0.000015 -0.017534 0.000000 0.000000
22 H 2 X 0.000000 0.000000 0.000000 -0.242236 0.971592
23 H 2 Y 0.000000 0.000000 0.000000 0.971592 0.242236
24 H 2 Z -0.005873 0.001420 0.918697 0.000000 0.000000
6 7 8 9 10
0.0286 0.2384 0.2384 0.3080 0.6839
A A A A A
1 HE 1 S -0.017277 0.000000 0.000000 0.014098 -0.136626
2 HE 1 S -0.058808 0.000000 0.000000 0.081066 -1.143067
3 HE 1 S -0.004956 0.000000 0.000000 -0.059245 1.439941
4 HE 1 X 0.000000 0.008007 0.027084 0.000000 0.000000
5 HE 1 Y 0.000000 0.027084 -0.008007 0.000000 0.000000
6 HE 1 Z 0.002219 0.000000 0.000000 0.027557 -0.000776
7 HE 1 X 0.000000 -0.024490 -0.082842 0.000000 0.000000
8 HE 1 Y 0.000000 -0.082842 0.024490 0.000000 0.000000
9 HE 1 Z 0.001037 0.000000 0.000000 -0.078907 0.014139
10 HE 1 X 0.000000 0.294830 0.997338 0.000000 0.000000
11 HE 1 Y 0.000000 0.997338 -0.294830 0.000000 0.000000
12 HE 1 Z 0.070841 0.000000 0.000000 1.086536 0.092092
13 H 2 S -0.148016 0.000000 0.000000 0.015782 0.045837
14 H 2 S -1.229228 0.000000 0.000000 0.323187 0.147906
15 H 2 S 1.494068 0.000000 0.000000 -0.522468 -0.269604
16 H 2 X 0.000000 -0.000236 -0.000800 0.000000 0.000000
17 H 2 Y 0.000000 -0.000800 0.000236 0.000000 0.000000
18 H 2 Z 0.001889 0.000000 0.000000 0.004883 -0.006638
19 H 2 X 0.000000 -0.003511 -0.011875 0.000000 0.000000
20 H 2 Y 0.000000 -0.011875 0.003511 0.000000 0.000000
21 H 2 Z -0.004852 0.000000 0.000000 0.017214 0.109321
22 H 2 X 0.000000 -0.041490 -0.140351 0.000000 0.000000
23 H 2 Y 0.000000 -0.140351 0.041490 0.000000 0.000000
24 H 2 Z 0.100012 0.000000 0.000000 0.462467 0.145775
11
1.3821
A
1 HE 1 S 0.000000
2 HE 1 S 0.000000
3 HE 1 S 0.000000
4 HE 1 X -0.002878
5 HE 1 Y -0.002694
6 HE 1 Z 0.000000
7 HE 1 X 0.053762
8 HE 1 Y 0.050315
9 HE 1 Z 0.000000
10 HE 1 X 0.005113
11 HE 1 Y 0.004785
12 HE 1 Z 0.000000
13 H 2 S 0.000000
14 H 2 S 0.000000
15 H 2 S 0.000000
16 H 2 X -0.053808
17 H 2 Y -0.050358
18 H 2 Z 0.000000
19 H 2 X 0.925639
20 H 2 Y 0.866290
21 H 2 Z 0.000000
22 H 2 X -0.514490
23 H 2 Y -0.481503
24 H 2 Z 0.000000
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -4.2453537568
TWO ELECTRON ENERGY = 1.0247579833
NUCLEAR REPULSION ENERGY = 0.3598923136
------------------
TOTAL ENERGY = -2.8607034598
ELECTRON-ELECTRON POTENTIAL ENERGY = 1.0247579833
NUCLEUS-ELECTRON POTENTIAL ENERGY = -7.1014767688
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3598923136
------------------
TOTAL POTENTIAL ENERGY = -5.7168264719
TOTAL KINETIC ENERGY = 2.8561230121
VIRIAL RATIO (V/T) = 2.0016037292
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.1958378040
BARE H ENERGY= -4.2453537568
ELECTRONIC ENERGY = -3.2205957804
KINETIC ENERGY= 2.8561230121
N-N REPULSION= 0.3598923136
TOTAL ENERGY= -2.8607034667
SIGMA PART(1+2)= -3.2205957804
(K,V1,2)= 2.8561230121 -7.1014767688 1.0247579764
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -2.8607034667 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
2.000000
1 1.998208
2 0.001792
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 0.38216 0.42303
2 HE 1 S 0.94077 0.88814
3 HE 1 S 0.67467 0.68456
4 HE 1 X 0.00000 0.00000
5 HE 1 Y 0.00000 0.00000
6 HE 1 Z 0.00000 0.00001
7 HE 1 X 0.00000 0.00000
8 HE 1 Y 0.00000 0.00000
9 HE 1 Z 0.00013 0.00015
10 HE 1 X 0.00000 0.00000
11 HE 1 Y 0.00000 0.00000
12 HE 1 Z 0.00049 0.00033
13 H 2 S 0.00002 0.00001
14 H 2 S 0.00001 0.00002
15 H 2 S 0.00104 0.00204
16 H 2 X 0.00000 0.00000
17 H 2 Y 0.00000 0.00000
18 H 2 Z 0.00000 0.00000
19 H 2 X 0.00000 0.00000
20 H 2 Y 0.00000 0.00000
21 H 2 Z -0.00001 0.00000
22 H 2 X 0.00000 0.00000
23 H 2 Y 0.00000 0.00000
24 H 2 Z 0.00073 0.00172
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.9966470
2 0.0015614 0.0002302
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.998208 0.001792 1.996217 0.003783
2 H 0.001792 0.998208 0.003783 0.996217
-------------------------------
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 HE 0.004 0.004 0.000
2 H 0.004 0.004 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -1.265472 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 11.170102 11.170102
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 12.5 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12.5 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.05 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0449144842
TWO ELECTRON ENERGY = 0.1856369319
NUCLEAR REPULSION ENERGY = 0.3598923136
------------------
TOTAL ENERGY = -2.4993852387
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.1856369319
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5.5452973982
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3598923136
------------------
TOTAL POTENTIAL ENERGY = -4.9997681527
TOTAL KINETIC ENERGY = 2.5003829140
VIRIAL RATIO (V/T) = 1.9996009910
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.043027 0.956930 0.000012 0.000007 0.000007
1 0.542205 0.462437 0.000010 0.000004 0.000006
2 0.500822 0.494493 0.000002 0.000003 0.000001
6 7 8 9 10
0.000007 0.000006 0.000001 0.000001 0.000000
1 0.000006 0.000005 0.000001 0.000001 0.000000
2 0.000001 0.000001 0.000001 0.000001 0.000000
11 12 13 14 15
0.000000 0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18 19 20
0.000000 0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000 0.000000
21 22 23 24
0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 0.27365 0.30550
2 HE 1 S 0.60012 0.50144
3 HE 1 S 0.12762 0.19446
4 HE 1 X 0.00000 0.00000
5 HE 1 Y 0.00000 0.00000
6 HE 1 Z 0.00000 0.00000
7 HE 1 X 0.00000 0.00000
8 HE 1 Y 0.00000 0.00000
9 HE 1 Z -0.00003 0.00004
10 HE 1 X 0.00000 0.00000
11 HE 1 Y 0.00000 0.00000
12 HE 1 Z 0.00330 0.00584
13 H 2 S 0.17351 0.20416
14 H 2 S 0.49141 0.44562
15 H 2 S 0.32690 0.33964
16 H 2 X 0.00000 0.00000
17 H 2 Y 0.00000 0.00000
18 H 2 Z 0.00001 0.00001
19 H 2 X 0.00000 0.00000
20 H 2 Y 0.00000 0.00000
21 H 2 Z 0.00009 0.00042
22 H 2 X 0.00000 0.00000
23 H 2 Y 0.00000 0.00000
24 H 2 Z 0.00340 0.00286
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.0034481
2 0.0012270 0.9940978
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.004675 0.995325 1.007295 0.992705
2 H 0.995325 0.004675 0.992705 0.007295
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -1.265472 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -2.500057 2.500057
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12.6 SECONDS ( 0.2 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------------
properties for the Relaxed CI density
-------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0449144694
TWO ELECTRON ENERGY = 0.1856369170
NUCLEAR REPULSION ENERGY = 0.3598923136
------------------
TOTAL ENERGY = -2.4993852387
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.1856369170
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5.5452973930
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3598923136
------------------
TOTAL POTENTIAL ENERGY = -4.9997681623
TOTAL KINETIC ENERGY = 2.5003829236
VIRIAL RATIO (V/T) = 1.9996009872
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.043027 0.956930 0.000012 0.000007 0.000007
1 0.542205 0.462437 0.000010 0.000004 0.000006
2 0.500822 0.494493 0.000002 0.000003 0.000001
6 7 8 9 10
0.000007 0.000006 0.000001 0.000001 0.000000
1 0.000006 0.000005 0.000001 0.000001 0.000000
2 0.000001 0.000001 0.000001 0.000001 0.000000
11 12 13 14 15
0.000000 0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18 19 20
0.000000 0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000 0.000000
21 22 23 24
0.000000 0.000000 0.000000 0.000000
1 0.000000 0.000000 0.000000 0.000000
2 0.000000 0.000000 0.000000 0.000000
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 0.27365 0.30550
2 HE 1 S 0.60012 0.50144
3 HE 1 S 0.12762 0.19446
4 HE 1 X 0.00000 0.00000
5 HE 1 Y 0.00000 0.00000
6 HE 1 Z 0.00000 0.00000
7 HE 1 X 0.00000 0.00000
8 HE 1 Y 0.00000 0.00000
9 HE 1 Z -0.00003 0.00004
10 HE 1 X 0.00000 0.00000
11 HE 1 Y 0.00000 0.00000
12 HE 1 Z 0.00330 0.00584
13 H 2 S 0.17351 0.20416
14 H 2 S 0.49141 0.44562
15 H 2 S 0.32690 0.33964
16 H 2 X 0.00000 0.00000
17 H 2 Y 0.00000 0.00000
18 H 2 Z 0.00001 0.00001
19 H 2 X 0.00000 0.00000
20 H 2 Y 0.00000 0.00000
21 H 2 Z 0.00009 0.00042
22 H 2 X 0.00000 0.00000
23 H 2 Y 0.00000 0.00000
24 H 2 Z 0.00340 0.00286
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.0034481
2 0.0012270 0.9940978
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.004675 0.995325 1.007295 0.992705
2 H 0.995325 0.004675 0.992705 0.007295
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -1.265472 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -2.500057 2.500057
...... END OF PROPERTY EVALUATION ......
Input (nur Änderung gegenüber oben)
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,0.0,1.0 $END
Output
NSERCH=200 ENERGY= -1.9924012
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 HE 2.0 0.0000000 0.0000000 0.0001793
2 H 1.0 0.0000000 0.0000000 -0.0001793
MAXIMUM GRADIENT = 0.0001793 RMS GRADIENT = 0.0001035
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000133152
PREDICTED ENERGY CHANGE WAS -0.0000127823 RATIO= -1.042
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 2.913200
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00498328
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
1 ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
HeH_plus-Molekuelkation, S2
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****
THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR
ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART
WITH SOME OTHER COORDINATES THAN THESE.
YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE
COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT
ALWAYS THE LAST POINT COMPUTED!
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
HE 2.0 0.0000000000 0.0000000000 -4.6455134646
H 1.0 0.0000000000 0.0000000000 5.0639096087
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
HE
H 1 9.7094231
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
HE H
1 HE 0.0000000 9.7094231
2 H 9.7094231 0.0000000
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