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&QUATER
DEBUG
GEO1
15
pent
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
O 1.457585 0.000000 -0.515328
C 1.300293 0.516229 -1.964080
C 0.341831 1.716622 -1.789364
C -0.604911 1.228552 -0.668836
B 2.061468 0.716370 0.066693
B 1.932191 -0.995572 -0.529282
H 0.819459 -0.261277 -2.581244
H 2.290932 0.783806 -2.368612
H -0.132445 1.952252 -2.756912
H 0.913406 2.597272 -1.451182
H -1.590351 0.984939 -1.100311
H -0.720779 2.023638 0.086824
H -0.515202 -0.908659 -0.354282
END
GEO2
15
pent
O 0.000000 0.000000 0.000000
B 0.000000 0.000000 1.089000
C 1.457585 0.000000 -0.515328
C 1.300293 0.516229 -1.964080
C 0.341831 1.716622 -1.789364
C -0.604911 1.228552 -0.668836
H 2.061468 0.716370 0.066693
H 1.932191 -0.995572 -0.529282
H 0.819459 -0.261277 -2.581244
H 2.290932 0.783806 -2.368612
H -0.132445 1.952252 -2.756912
H 0.913406 2.597272 -1.451182
H -1.590351 0.984939 -1.100311
H -0.720779 2.023638 0.086824
B -0.515202 -0.908659 -0.354282
END
XYZ1
3 7 8
XYZ2
1 2 15
END
>>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 16:36:22 2020
*
#>> 1
#> QUATERNION[0]="0.730419202489"/8
#> QUATERNION[1]="0.138535279830"/8
#> QUATERNION[2]="-0.465803110986"/8
#> QUATERNION[3]="-0.479920021121"/8
#> V1_DOT_PRODUCT="1"/8
#> V2_DOT_PRODUCT="1"/8
>>EOF
|
