THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.3700000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.3700000 *
2 H 0.3700000 * 0.0000000

TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 2
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 2

$CONTRL OPTIONS
---------------
SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =ZMT
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 1
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F  SOSCF = T  FULLNR = F 
QUD = FSECULAR EQUATION METHOD     CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0

--- INPUT FOR SOSCF CONVERGER:
FORS = T    NOFO = 0

--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
  1 1 1 2
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE   I J K L M N      (BOHR,RAD)      (ANG,DEG)
----------------------------------------------------------------
 1 STRETCH 1 2               0.6991986      0.3700000
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 1 AU = 0 B3U = 0 B3G = 0 B1G = 0
B1U = 1 B2U = 0 B2G = 0
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
1 0.5631
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 20 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 10 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2

1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 -0.1850000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.1850000000
H 1.0 0.0000000000 0.0000000000 -0.1850000000

--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 0.6991986 0.3700000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.3700000
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 1.4302087817
----------------------- ----------------------------
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).
------------------------------
CASSCF INTEGRAL TRANSFORMATION
------------------------------
AO INTEGRALS WILL BE READ IN FROM DISK...
----- CHOOSING THREE STEPS TRANSFORMATION -----
NUMBER OF WORDS USED = 20029
NUMBER OF WORDS AVAILABLE = 4991860
NUMBER OF PASSES = 1
----- NUCLEAR REPULSION ENERGY = 1.43020878
----- FROZEN CORE ENERGY = 0.00000000
SOLUTION FOUND WITH DIRECT METHOD

STATE # 1 ENERGY = -0.856360985
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.998455 20
2 -0.055568 02
--------------------------------------
APPROXIMATE SECOND-ORDER MCSCF PROGRAM
--------------------------------------
PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS
NUMBER OF WORDS NEEDED = 10069
NUMBER AVAILABLE = 4991860

ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
1 -0.856360985 -0.856360985 0.000000 0.000E+00 1 0.0000
2 -0.856360985 0.000000000 0.000000 0.000E+00 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------

FINAL MCSCF ENERGY IS -0.8563609854 AFTER 2 ITERATIONS

-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
STATE # 1 ENERGY = -0.856360985
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.998455 20
2 -0.055568 02

DENSITY MATRIX OVER ACTIVE MO-S
1 2
1 1.9938244
2 0.0000000 0.0061756

CORE ORBITALS WILL NOT BE CANONICALIZED
-----------------------
-MCHF- NATURAL ORBITALS
-----------------------
1 2
1.9938 0.0062
1 H 1 S 0.514369 2.130269
2 H 2 S 0.514369 -2.130269
-------------------------
-MCHF- OPTIMIZED ORBITALS
-------------------------
1 2
0.0000 0.0000
AG B1U
1 H 1 S 0.514369 2.130269
2  H 2 S 0.514369 -2.130269

.....DONE WITH MCSCF ITERATIONS.....
--------------------------------
properties for the MCSCF density
--------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0103685534
TWO ELECTRON ENERGY = 0.7237987862
NUCLEAR REPULSION ENERGY = 1.4302087817
------------------
TOTAL ENERGY = -0.8563609854
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.7237987862
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.3858879332
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.4302087817
------------------
TOTAL POTENTIAL ENERGY = -2.2318803652
TOTAL KINETIC ENERGY = 1.3755193798
VIRIAL RATIO (V/T) = 1.6225728245
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.993824 0.006176
1 0.996912 0.003088
2 0.996912 0.003088
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 0.5555421
2 0.4444579 0.5555421
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

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 -0.3664937897
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000 0.3664937897
H 1.0 0.0000000000 0.0000000000 -0.3664937897
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 1.3851457 0.7329876
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 0.7329876
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
            H             H
 1 H    0.0000000    0.7329876 *
 2 H    0.7329876 *  0.0000000
* ... LESS THAN 3.000

NUCLEAR ENERGY = 0.7219457247
ELECTRONIC ENERGY = -1.8679269971
TOTAL ENERGY = -1.1459812724

CORE ORBITALS WILL NOT BE CANONICALIZED
-----------------------
-MCHF- NATURAL ORBITALS
-----------------------
                1          2
             1.9753     0.0247
 1 H 1 S    0.548109   1.220452
 2 H 2 S    0.548109  -1.220452
             1.9753 Elektronen sind in MO₁, 0.0247 in MO₂
-------------------------
-MCHF- OPTIMIZED ORBITALS
-------------------------
                1          2
             0.0000     0.0000
               AG         B1U
 1 H 1 S    0.548109   1.220452
 2 H 2 S    0.548109  -1.220452

STATE # 1 ENERGY = -1.145981272

CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993800 20
2 -0.111185 02

--------------------------------
properties for the MCSCF density
--------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5042486219
TWO ELECTRON ENERGY = 0.6363216248
NUCLEAR REPULSION ENERGY = 0.7219457247
------------------
TOTAL ENERGY = -1.1459812724
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6363216248
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7393287061
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7219457247
------------------
TOTAL POTENTIAL ENERGY = -2.3810613566
TOTAL KINETIC ENERGY = 1.2350800842
VIRIAL RATIO (V/T) = 1.9278598910
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.975276 0.024724
1 0.987638 0.012362
2 0.987638 0.012362
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 0.6302459
2 0.3697541 0.6302459
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

CORE ORBITALS WILL NOT BE CANONICALIZED
-----------------------
-MCHF- NATURAL ORBITALS
-----------------------
1 2 3 4 5
         1.9699    0.0000    0.0047    0.0250   0.0001
1 H 1 S 0.196623  0.471824  0.554714  0.372564 -0.931434
2 H 1 S 0.291915 -1.917726  0.051252  0.871547  1.410865
3 H 1 S 0.127099  3.369728 -0.518178  0.037573 -0.828879
4 H 2 S 0.196623 -0.471824  0.554714 -0.372564 -0.931434
5 H 2 S 0.291915  1.917726  0.051252 -0.871547  1.410865
6 H 2 S 0.127099 -3.369728 -0.518178 -0.037573 -0.828879
             6
          0.0002
1 H 1 S -0.963868
2 H 1 S  1.344510
3 H 1 S  0.274336
4 H 2 S  0.963868
5 H 2 S -1.344510
6 H 2 S -0.274336
-------------------------
-MCHF- OPTIMIZED ORBITALS
-------------------------
             1         2        3        4        5
          0.0000    0.0000   0.0000   0.0000   0.0000
            AG       B1U       AG      B1U        AG
1 H 1 S 0.191864  0.080747 -0.049551 -0.088871 -1.083823
2 H 1 S 0.295616 -0.037856 -0.712044 -1.738416  1.218190
3 H 1 S 0.126838  2.270212  0.847901  2.201317 -0.486496
4 H 2 S 0.191864 -0.080747 -0.049551  0.088871 -1.083823
5 H 2 S 0.295616  0.037856 -0.712044  1.738416  1.218190
6 H 2 S 0.126838 -2.270212  0.847901 -2.201317 -0.486496
            6
         0.0000
           B1U
1 H 1 S -1.129622
2 H 1 S  1.794840
3 H 1 S -1.196695
4 H 2 S  1.129622
5 H 2 S -1.794840
6 H 2 S  1.196695
.....DONE WITH MCSCF ITERATIONS.....
--------------------------------
properties for the MCSCF density
--------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.4732112059
TWO ELECTRON ENERGY = 0.6046345997
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -1.1534722153
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6046345997
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.6325176756
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.3127786850
TOTAL KINETIC ENERGY = 1.1593064697
VIRIAL RATIO (V/T) = 1.9949674615

STATE # 1 ENERGY = -1.153472215
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1  0.992426  200000
4 -0.063577  000200
6  0.071999  010100