| Arbeiten mit GAMESS |
STO-6G
GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------
-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C1 NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A
DOC VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-A
THE DISTINCT ROW TABLE HAS 5 ROWS.
THE WAVEFUNCTION CONTAINS 3 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 9
NUMBER OF INTEGRALS/GROUP = 9
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
THE 3 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1253722 (CSF 1) -0.1759310 (CSF 2) 0.4556788 (CSF 3)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.145939811
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993640
20
3 -0.112601 02
geringer Anteil doppelt-angeregter Konfiguration
STATE # 2 ENERGY = -0.175930966
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000
11 bei zwei Basisfunktionen gibt es natürlich
nur
eine angeregte Konfiguration.
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.987321 EREF= -1.125372 E-E(REF)= 0.020568 E(Q)= 0.000264
GIVES A E(SD+Q) ESTIMATE OF -1.1462039353
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -1.1459398108
NUMBER OF STATES = 2
NUMBER OF CONFIGURATIONS = 3
NUMBER OF 1E-LOOPS = 6
CI EIGENSTATE 1 TOTAL ENERGY = -1.1459398108
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2
1.9746 0.0254
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
Der Anteil der doppelt-angeregten
Konfiguration beträgt 2.54%
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.4954408121
TWO ELECTRON ENERGY = 0.6343966103
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -1.1459398108
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6343966103
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7291801863
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.3796791851
TOTAL KINETIC ENERGY = 1.2337393743
VIRIAL RATIO (V/T) = 1.9288345940
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2
1.974642 0.025358
1 0.987321 0.012679
2 0.987321 0.012679
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 H 1 S 1.00000 1.00000
2 H 2 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.6321297
2 0.3678703 0.6321297
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 0.000000
Vergleich mit MCSCF:
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 0.7151043909
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=D2H NPRT= 0
FORS= T INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 0 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG B1U
DOC VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-AG
THE DISTINCT ROW TABLE HAS 4 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 6
NUMBER OF INTEGRALS/GROUP = 6
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
------------------------------
CASSCF INTEGRAL TRANSFORMATION
------------------------------
AO INTEGRALS WILL BE READ IN FROM DISK...
----- CHOOSING THREE STEPS TRANSFORMATION -----
NUMBER OF WORDS USED = 20029
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF PASSES = 1
----- NUCLEAR REPULSION ENERGY = 0.71510439
----- FROZEN CORE ENERGY = 0.00000000
... SYMMETRY ... CPU = 0.00
... (PQ|RS) -> (PQ|KL) ... CPU = 0.11
... (PQ|KL) -> (IJ|KL) ... CPU = 0.00
NUMBER OF (PQ|KL) INTEGRALS WRITTEN 9
NUMBER OF (IJ|KL) INTEGRALS WRITTEN 4
..... END OF CAS INTEGRAL TRANSFORMATION .....
------------------------
GUGA-CI INTEGRAL SORTING
------------------------
30038 WORDS NEEDED TO SORT 6 GUGA INTEGRALS IN MEMORY
4991874 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED 2 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED 4 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......
CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 2 CSF-S...
3 IS THE TOTAL NUMBER OF GENERATED LOOPS
3 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
3 IS THE TOTAL NUMBER OF PROCESSED LOOPS
2 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 7500 ELEMENTS.
1 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 7500 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 1
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 1
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19710
ENERGY MATRIX BUFFER SIZE = 7500
THE 2 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1253722 (CSF 1) 0.4556788 (CSF 2)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.145939811
CI: -1.145939811
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993640
20
2 -0.112601
02
CI: identisch
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.987321 EREF= -1.125372 E-E(REF)= 0.020568 E(Q)= 0.000264
GIVES A E(SD+Q) ESTIMATE OF -1.1462039353
...... END OF CI-MATRIX DIAGONALIZATION ......
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
1 1.000000 -1.1459398108
3 -DM2- LOOPS WERE GENERATED
3 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1 RECORDS OF LENGTH 20000 WRITTEN TO FILE 15
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
----------------------------------
2-PARTICLE DENSITY MATRIX LABELING
----------------------------------
31557 WORDS NEEDED TO LABEL DM2 MATRIX
1 RECORDS OF LENGTH 20000 READ FROM FILE 15
1 RECORDS OF LENGTH 4998 WRITTEN TO FILE 16
...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
--------------
-DM2- ORDERING
--------------
7507 WORDS NEEDED ( 4991874 AVAILABLE) TO ORDER DM2 IN MEMORY
CHOOSING IN MEMORY ORDERING...
1 RECORDS OF LENGTH 4998 READ FROM FILE 16
3 DM2 VALUES IN 1 RECORDS OF LENGTH 4998 WRITTEN TO FILE 15
...... END OF -DM2- ORDERING ......
CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
--------------------------------------
APPROXIMATE SECOND-ORDER MCSCF PROGRAM
--------------------------------------
PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS
NUMBER OF WORDS NEEDED = 10069
NUMBER AVAILABLE = 4991874
----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000
----- ORBITAL SYMMETRY ----- CPU TIME = 0.000
----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000
MICIT = 1 ASYMM = 0.000000 ROTMAX = 0.000000
----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000
..... DONE WITH CASSCF ORBITAL UPDATE .....
ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
1 -1.145939811 -1.145939811 0.000000 0.000E+00 1 0.0000
2 -1.145939811 0.000000000 0.000000 0.000E+00 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -1.1459398108 AFTER 2 ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
STATE # 1 ENERGY = -1.145939811
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993640 20
2 -0.112601 02
DENSITY MATRIX OVER ACTIVE MO-S
1
2
1 1.9746421
2 0.0000000 0.0253579
CORE ORBITALS WILL NOT BE CANONICALIZED
-----------------------
-MCHF- NATURAL ORBITALS
-----------------------
1 2
1.9746 0.0254
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
CI ist identisch
-------------------------
-MCHF- OPTIMIZED ORBITALS
-------------------------
1 2
0.0000 0.0000
AG B1U
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
.....DONE WITH MCSCF ITERATIONS.....
--------------------------------
properties for the MCSCF density
--------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.4954408121
TWO ELECTRON ENERGY = 0.6343966103
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -1.1459398108
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6343966103
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7291801863
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.3796791851
TOTAL KINETIC ENERGY = 1.2337393743
VIRIAL RATIO (V/T) = 1.9288345940
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.974642 0.025358
1 0.987321 0.012679
2 0.987321 0.012679
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 1.00000 1.00000
2 H 2 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.6321297
2 0.3678703 0.6321297
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 0.000000
Mit RUNTYP=OPTIMIZE
STATE # 1 ENERGY = -1.145981272
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993799 20
3 -0.111190 02
STATE # 2 ENERGY = -0.168078055
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000 11
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.987637 EREF= -1.125718 E-E(REF)= 0.020263 E(Q)= 0.000254
GIVES A E(SD+Q) ESTIMATE OF -1.1462349219
...... END OF CI-MATRIX DIAGONALIZATION ......
MAXIMUM GRADIENT = 0.0000098 RMS GRADIENT =
0.0000056
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
H2-Molekuel, CI
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3665056242
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3665056242
H 1.0 0.0000000000 0.0000000000 -0.3665056242
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7330112
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7330112 *
2 H 0.7330112 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.7219224131
ELECTRONIC ENERGY = -1.8679036855
TOTAL ENERGY = -1.1459812724
------------------
MOLECULAR ORBITALS
------------------
1 2
-0.5858 0.6752
A1G A2U
1 H 1 S 0.548111 1.220424
2 H 2 S 0.548111 -1.220424
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5236775723
TWO ELECTRON ENERGY = 0.6760367815
NUCLEAR REPULSION ENERGY = 0.7219224131
------------------
TOTAL ENERGY = -1.1257183777
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6760367815
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7347425255
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7219224131
------------------
TOTAL POTENTIAL ENERGY = -2.3367833308
TOTAL KINETIC ENERGY = 1.2110649531
VIRIAL RATIO (V/T) = 1.9295276647
MAXIMUM GRADIENT = 0.0000098 RMS GRADIENT = 0.0000056
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
H2-Molekuel, CI
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.3665056242
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3665056242
H 1.0 0.0000000000 0.0000000000 -0.3665056242
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7330112
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7330112 *
2 H 0.7330112 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.7219224131
ELECTRONIC ENERGY = -1.8679036855
TOTAL ENERGY = -1.1459812724
------------------
MOLECULAR ORBITALS
------------------
1 2
-0.5858 0.6752
A1G A2U
1 H 1 S 0.548111 1.220424
2 H 2 S 0.548111 -1.220424
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5236775723
TWO ELECTRON ENERGY = 0.6760367815
NUCLEAR REPULSION ENERGY = 0.7219224131
------------------
TOTAL ENERGY = -1.1257183777
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6760367815
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7347425255
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7219224131
------------------
TOTAL POTENTIAL ENERGY = -2.3367833308
TOTAL KINETIC ENERGY = 1.2110649531
VIRIAL RATIO (V/T) = 1.9295276647
ohne CI
MAXIMUM GRADIENT = 0.0000015 RMS
GRADIENT = 0.0000008
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
H2-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X
Y Z
------------------------------------------------------------
H 1.0 0.0000000000
0.0000000000 -0.3552573782
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000
0.0000000000 0.3552573782
H 1.0 0.0000000000
0.0000000000 -0.3552573782
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7105148
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H
H
1 H 0.0000000 0.7105148 *
2 H 0.7105148 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.7447800971
ELECTRONIC ENERGY = -1.8709964429
TOTAL ENERGY = -1.1262163459
mit CI: -1.145981272
------------------
MOLECULAR ORBITALS
------------------
1 2
-0.5953
0.6993
A1G A2U
1 H 1 S 0.545701 1.248130
2 H 2 S 0.545701 -1.248130
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5513413362
TWO ELECTRON ENERGY = 0.6803448933
NUCLEAR REPULSION ENERGY = 0.7447800971
------------------
TOTAL ENERGY = -1.1262163459
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6803448933
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7683648452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7447800971
------------------
TOTAL POTENTIAL ENERGY = -2.3432398548
TOTAL KINETIC ENERGY = 1.2170235090
VIRIAL RATIO (V/T) = 1.9253858595
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.000000
2 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 1.00000 1.00000
2 H 2 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 0.5955783
2 0.4044217 0.5955783
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 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
1 2 0.711 1.000
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 1.000 0.000
2 H 1.000 1.000 0.000
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