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&SEWARD &END
TITLE
<DOUBLE ZETA WATER SEE CPL 79 (1981) 202 >
SYMMETRY
XY Y
Douglas-Kroll
expert
BASIS SET
O..... / INLINE
8.0 1
9 9
7816.5400000000
1175.8200000000
273.1880000000
81.1696000000
27.1836000000
3.4136000000
9.5322000000
0.9398000000
0.2846000000
1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
5 5
35.1832000000
7.9040000000
2.3051000000
0.7171000000
0.2137000000
1.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 1.0
O1 0.00000 0.00000 -0.00900
END OF BASIS
BASIS SET
H.... / INLINE
1.0 0
4 4
19.2406000000
2.8992000000
0.6534000000
0.1776000000
1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0
H1 1.51526 0.00000 -1.05890
END OF BASIS
NoCD
END OF INPUT
&SCF &END
Title
DOUBLE ZETA WATER SEE CPL 79 (1981) 202
Occupied
3 1 0 1
End of input
&SEWARD &END
TITLE
<DOUBLE ZETA WATER SEE CPL 79 (1981) 202 >
SYMMETRY
XY Y
Douglas-Kroll
expert
BASIS SET
O..... / INLINE
8.0 1
*S-type functions
9 4
7816.54000000
1175.82000000
273.18800000
81.16960000
27.18360000
3.41360000
9.53220000
0.93980000
0.28460000
0.00203100 0.00000000 0.00000000 0.00000000
0.01543600 0.00000000 0.00000000 0.00000000
0.07377100 0.00000000 0.00000000 0.00000000
0.24760600 0.00000000 0.00000000 0.00000000
0.61183200 0.00000000 0.00000000 0.00000000
0.24120500 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
*P-type functions
5 2
35.18320000
7.90400000
2.30510000
0.71710000
0.21370000
0.01958000 0.00000000
0.12418900 0.00000000
0.39472700 0.00000000
0.62737500 0.00000000
0.00000000 1.00000000
O1 0.00000 0.00000 -0.00900
END OF BASIS
BASIS SET
H.... / INLINE
1.0 0
*S-type functions
4 2
19.24060000
2.89920000
0.65340000
0.17760000
0.03282800 0.00000000
0.23120800 0.00000000
0.81723800 0.00000000
0.00000000 1.00000000
H1 1.51526 0.00000 -1.05890
END OF BASIS
NoCD
END OF INPUT
&SCF &END
Title
DOUBLE ZETA WATER SEE CPL 79 (1981) 202
Occupied
3 1 0 1
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> SEWARD_MLTPL1X="0.000036881844"/5
#> SEWARD_KINETIC="11724.810000000009"/5
#> SEWARD_ATTRACT="-1129.755806199337"/5
#> POTNUC="9.009361130096"/12
#> SEWARD_MLTPL1X="0.000036881844"/5
#> SEWARD_KINETIC="11724.810000000009"/5
#> SEWARD_ATTRACT="-1129.755806199337"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.065421626201"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.997723682260"/5
#> MLTPL__2[0]="2.204171724142"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.807783139072"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.396388585070"/5
#>> 3
#> SEWARD_MLTPL1X="0.000036881844"/5
#> SEWARD_KINETIC="11724.810000000009"/5
#> SEWARD_ATTRACT="-1129.755806199337"/5
#> POTNUC="9.009361130096"/12
#> SEWARD_MLTPL1X="0.065756994029"/5
#> SEWARD_KINETIC="52.614894976916"/5
#> SEWARD_ATTRACT="-82.621825287899"/5
#>> 4
#> SCF_ITER="9"/8
#> E_SCF="-76.059133206663"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.012161830274"/5
#> MLTPL__2[0]="2.169949925393"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.786862529240"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.383087396152"/5
>>EOF
|
