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&SEWARD &END
NoCD
Title
Be
Symmetry
x y z
*------------------------------------------------------------------------------
expert
Basis set
Be..... / inline
4.0 0
17 8
13603.7896 2060.04391 473.785683 135.782047 44.7357228
16.2107389 6.26051344 2.52344586 1.03383171 0.24881431
0.10325665 0.04211801 0.01684720 0.00673888 0.00269555
0.00107822 0.00043129
0.00010012 -0.00001825 0.0 0.0 0.0 0.0 0.0 0.0 0.00000640 -0.00000151 0.00001913 -0.00009709
0.00076551 -0.00014028 0.0 0.0 0.0 0.0 0.0 0.0 0.00004914 -0.00001158 0.00014255 -0.00096233
0.00393863 -0.00071799 0.0 0.0 0.0 0.0 0.0 0.0 0.00025200 -0.00005937 0.00076404 -0.00336712
0.01599921 -0.00296287 0.0 0.0 0.0 0.0 0.0 0.0 0.00103776 -0.00024465 0.00296791 -0.02372358
0.05386271 -0.01001922 0.0 0.0 0.0 0.0 0.0 0.0 0.00352404 -0.00083016 0.01091146 -0.05358690
0.14682965 -0.02893480 0.0 0.0 0.0 0.0 0.0 0.0 0.01016139 -0.00239727 0.02871287 -0.38399652
0.30269026 -0.06396680 0.0 0.0 0.0 0.0 0.0 0.0 0.02271928 -0.00535482 0.07416384 -0.24665947
0.40320199 -0.11747445 0.0 0.0 0.0 0.0 0.0 0.0 0.04200347 -0.00993763 0.11209258 -0.30798668
0.22123602 -0.12093269 0.0 0.0 0.0 0.0 0.0 0.0 0.04633057 -0.01098823 0.18710703 1.10433325
0.01362643 0.26712636 0.0 0.0 0.0 0.0 0.0 0.0 -0.12294031 0.02977254 -0.99437616 0.84324229
-0.00680016 0.58360782 0.0 0.0 0.0 0.0 0.0 0.0 -0.35607386 0.08971408 -0.67551381 -2.64790446
0.00361856 0.27643255 1.0 0.0 0.0 0.0 0.0 0.0 -0.23394242 0.05809064 2.23261807 2.29353951
-0.00216594 -0.00403318 0.0 1.0 0.0 0.0 0.0 0.0 0.60345609 -0.15961891 -0.58665115 -0.76778198
0.00126510 0.00808165 0.0 0.0 1.0 0.0 0.0 0.0 0.64637590 -0.40744724 -0.56360913 0.07498844
-0.00070314 -0.00382851 0.0 0.0 0.0 1.0 0.0 0.0 -0.00211004 -0.04445360 -0.06386949 -0.21745906
0.00032983 0.00168022 0.0 0.0 0.0 0.0 1.0 0.0 0.01722433 0.77744661 0.15753333 0.15492174
-0.00009495 -0.00059497 0.0 0.0 0.0 0.0 0.0 1.0 -0.00505560 0.42177626 0.07498275 0.00495356
Be 0.000 0.000 0.000
End of basis
End of input
&SCF &END
UHF
Occupied
2 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0
End of input
&SEWARD &END
Title
C
Symmetry
x y z
*------------------------------------------------------------------------------
expert
basis set
C..... / inline
6.0 1
14 14
50557.501 7524.7856 1694.3276 472.82279 151.71075 53.918746 20.659311 8.3839760
3.5770150 1.5471180 .61301300 .24606800 .09908700 .03468000
1.0 0.0 0.0 0.0 0.0 0.0 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 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 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 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
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 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 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 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 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 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 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 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 0.0 0.0 0.0 0.0 0.0 1.0
9 9
83.333155 19.557611 6.0803650 2.1793170 .86515000 .36194400 .15474000 .06542900
.02290000
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
C 0.000 0.000 0.000 Angstrom
end of basis
NoCD
end of input
&SCF &END
UHF
Occupied
2 1 1 0 0 0 0 0
2 0 0 0 0 0 0 0
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
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="6.787087686219"/5
#> SEWARD_ATTRACT="-14.729393889657"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-14.572969177285"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#>> 3
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.000004160584"/5
#> SEWARD_KINETIC="75836.251500000042"/5
#> SEWARD_ATTRACT="-2152.851664199256"/5
#>> 4
#> SCF_ITER="8"/8
#> E_SCF="-37.689899251326"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.740050236840"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.740050236840"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.480100473681"/5
>>EOF
|
