orthoganality violated error

Posted by deepak on September 07, 2023 at 14:42:32:

I'm getting error in SCF calculations.

and the error is

iSym = 1
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
largest off diag element: [ 40 , 26 ] = -1.0365028204319722E-008

***** Orthogonality violated *****
iSym = 1
diag element most different from 1.0: [ 26 , 26 ] = 0.99999998263971157

input file is

&Gateway

Basis set
N .MOLPRO. / INLINE
7.0 3
* s-type functions
15 9
1.142000E+04
1.712000E+03
3.893000E+02
1.100000E+02
3.557000E+01
1.254000E+01
4.644000E+00
1.293000E+00
5.118000E-01
1.787000E-01
0.0576000
0.0288000
0.0144000
0.0072000
0.0036000
5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
-8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000
* p-type functions
10 8
2.663000E+01
5.948000E+00
1.742000E+00
5.550000E-01
1.725000E-01
0.0491000
0.0245500
0.0122750
0.0061375
0.00306875
0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000
* d-type functions
3 3
1.654000E+00
4.690000E-01
0.1510000
1.000000E+00 0.000000E+00 0.00000000
0.000000E+00 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* f-type functions
2 2
1.093000E+00
0.3640000
1.0000000 0.00000000
0.00000000 1.0000000
N1 0.545000000 0.000000000 0.000000000
cartesian d F
End of Basis

Basis Set
N .MOLPRO. / INLINE
7.0 3
* s-type functions
15 9
1.142000E+04
1.712000E+03
3.893000E+02
1.100000E+02
3.557000E+01
1.254000E+01
4.644000E+00
1.293000E+00
5.118000E-01
1.787000E-01
0.0576000
0.0288000
0.0144000
0.0072000
0.0036000
5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
-8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000
* p-type functions
10 8
2.663000E+01
5.948000E+00
1.742000E+00
5.550000E-01
1.725000E-01
0.0491000
0.0245500
0.0122750
0.0061375
0.00306875
0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000
* d-type functions
3 3
1.654000E+00
4.690000E-01
0.1510000
1.000000E+00 0.000000E+00 0.00000000
0.000000E+00 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* f-type functions
2 2
1.093000E+00
0.3640000
1.0000000 0.00000000
0.00000000 1.0000000
N2 -0.54500000 0.000000000 0.000000000
cartesian d F
End of Basis

&seward

&SCF
OVLDELETE=1.0e-4
charge
-1
UHF
Title
N2, TZ Basis set

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Re: orthoganality violated error Valera Veryazov 11:25:30 9/19/23 (0)

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Comments:
: I'm getting error in SCF calculations. : and the error is : iSym = 1 : [ process 0]: xquit (rc = 128): _INTERNAL_ERROR_ : largest off diag element: [ 40 , 26 ] = -1.0365028204319722E-008 : ***** Orthogonality violated ***** : iSym = 1 : diag element most different from 1.0: [ 26 , 26 ] = 0.99999998263971157 : input file is : &Gateway : Basis set : N .MOLPRO. / INLINE : 7.0 3 : * s-type functions : 15 9 : 1.142000E+04 : 1.712000E+03 : 3.893000E+02 : 1.100000E+02 : 3.557000E+01 : 1.254000E+01 : 4.644000E+00 : 1.293000E+00 : 5.118000E-01 : 1.787000E-01 : 0.0576000 : 0.0288000 : 0.0144000 : 0.0072000 : 0.0036000 : 5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : -8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000 : * p-type functions : 10 8 : 2.663000E+01 : 5.948000E+00 : 1.742000E+00 : 5.550000E-01 : 1.725000E-01 : 0.0491000 : 0.0245500 : 0.0122750 : 0.0061375 : 0.00306875 : 0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000 : * d-type functions : 3 3 : 1.654000E+00 : 4.690000E-01 : 0.1510000 : 1.000000E+00 0.000000E+00 0.00000000 : 0.000000E+00 1.000000E+00 0.00000000 : 0.00000000 0.00000000 1.0000000 : * f-type functions : 2 2 : 1.093000E+00 : 0.3640000 : 1.0000000 0.00000000 : 0.00000000 1.0000000 : N1 0.545000000 0.000000000 0.000000000 : cartesian d F : End of Basis : Basis Set : N .MOLPRO. / INLINE : 7.0 3 : * s-type functions : 15 9 : 1.142000E+04 : 1.712000E+03 : 3.893000E+02 : 1.100000E+02 : 3.557000E+01 : 1.254000E+01 : 4.644000E+00 : 1.293000E+00 : 5.118000E-01 : 1.787000E-01 : 0.0576000 : 0.0288000 : 0.0144000 : 0.0072000 : 0.0036000 : 5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : -8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000 : * p-type functions : 10 8 : 2.663000E+01 : 5.948000E+00 : 1.742000E+00 : 5.550000E-01 : 1.725000E-01 : 0.0491000 : 0.0245500 : 0.0122750 : 0.0061375 : 0.00306875 : 0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000 : * d-type functions : 3 3 : 1.654000E+00 : 4.690000E-01 : 0.1510000 : 1.000000E+00 0.000000E+00 0.00000000 : 0.000000E+00 1.000000E+00 0.00000000 : 0.00000000 0.00000000 1.0000000 : * f-type functions : 2 2 : 1.093000E+00 : 0.3640000 : 1.0000000 0.00000000 : 0.00000000 1.0000000 : N2 -0.54500000 0.000000000 0.000000000 : cartesian d F : End of Basis : &seward : : &SCF : OVLDELETE=1.0e-4 : charge : -1 : UHF : Title : N2, TZ Basis set

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