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|
*-------------------------------------------------------------------------------
* Molecule: Glycine
* Basis: ANO-S, DZ
* Symmetry: C1
* Features tested: GUESSORB, SCF, DFT
* Responsible person: Roland Lindh
* Comments: Check the correction to the gradient due to a moving grid
*-------------------------------------------------------------------------------
>> export MOLCAS_NOCHECK=DFT_ENERGY
>> FILE Glycine.xyz
10
Glycine (Angstrom units) PAM 2008
C -0.69209 -0.34364 0.07191
C 0.70069 -0.30002 0.74199
N -0.55935 0.01078 -1.36705
O 1.25046 -1.19966 1.34678
O 1.28916 0.95058 0.57824
H -1.35803 0.33026 0.62263
H -1.08440 -1.35726 0.15838
H -0.20656 0.98097 -1.40747
H -1.51446 0.05629 -1.75828
H 2.17459 0.87169 1.01287
>> EOF
>> COPY Glycine.xyz .
&GATEWAY
coord
Glycine.xyz
basis
ANO-S-VDZ
Group
NoSYM
RICD
&SEWARD
&SCF
KSDFT = BLYP
&ALASKA
&SCF
UHF
KSDFT = BLYP
Scramble = 0.1
&ALASKA
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.10-547-gefc6f9219
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Thu Nov 7 14:18:36 2024
*
#>> 1
#> POTNUC="177.019538359179"/12
#>> 2
#> POTNUC="177.019538359179"/12
#> SEWARD_MLTPL1X="-1.307860554480"/5
#> SEWARD_KINETIC="16.053520259070"/5
#> SEWARD_ATTRACT="-43.638176229830"/5
#>> 3
#> SCF_ITER="14"/8
#> E_SCF="-284.311328946058"/4
#> NQ_DENSITY="40.000034310946"/8
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="-0.764114344632"/2
#> MLTPL__1[1]="0.923702951681"/2
#> MLTPL__1[2]="0.045767094805"/2
#> MLTPL__2[0]="8.055061219501"/2
#> MLTPL__2[1]="2.793102340504"/2
#> MLTPL__2[2]="2.580249042501"/2
#> MLTPL__2[3]="-3.852018854158"/2
#> MLTPL__2[4]="0.436605040896"/2
#> MLTPL__2[5]="-4.203042365343"/2
#>> 4
#> GRAD[0]="-0.016069063874"/6
#> GRAD[1]="0.005688600541"/6
#> GRAD[2]="-0.004353215900"/6
#> GRAD[3]="0.045455184408"/6
#> GRAD[4]="-0.013366668155"/6
#> GRAD[5]="0.027422395590"/6
#> GRAD[6]="0.006477615882"/6
#> GRAD[7]="-0.009295162724"/6
#> GRAD[8]="-0.000311910837"/6
#> GRAD[9]="-0.022668632973"/6
#> GRAD[10]="0.038195950004"/6
#> GRAD[11]="-0.026577430881"/6
#> GRAD[12]="0.002467068829"/6
#> GRAD[13]="-0.013844021343"/6
#> GRAD[14]="0.005780567852"/6
#> GRAD[15]="0.007308099146"/6
#> GRAD[16]="-0.009346261460"/6
#> GRAD[17]="-0.009836694452"/6
#> GRAD[18]="0.000814036546"/6
#> GRAD[19]="0.010119237642"/6
#> GRAD[20]="-0.001593182258"/6
#> GRAD[21]="-0.011048194289"/6
#> GRAD[22]="-0.006284019414"/6
#> GRAD[23]="0.005219232730"/6
#> GRAD[24]="0.006599128645"/6
#> GRAD[25]="0.006854022090"/6
#> GRAD[26]="0.009816947613"/6
#> GRAD[27]="-0.019335242320"/6
#> GRAD[28]="-0.008721677182"/6
#> GRAD[29]="-0.005566709457"/6
#>> 5
#> SCF_ITER="11"/8
#> E_SCF="-284.311328945872"/4
#> NQ_DENSITY="40.000034310156"/8
#> MLTPL__0="-0.000000000003"/2
#> MLTPL__1[0]="-0.764069385408"/2
#> MLTPL__1[1]="0.923674443461"/2
#> MLTPL__1[2]="0.045739816244"/2
#> MLTPL__2[0]="8.055067475814"/2
#> MLTPL__2[1]="2.793214935154"/2
#> MLTPL__2[2]="2.580335552588"/2
#> MLTPL__2[3]="-3.852053726658"/2
#> MLTPL__2[4]="0.436655673353"/2
#> MLTPL__2[5]="-4.203013749156"/2
#>> 6
#> GRAD[0]="-0.016072256181"/6
#> GRAD[1]="0.005694122794"/6
#> GRAD[2]="-0.004343485237"/6
#> GRAD[3]="0.045459625066"/6
#> GRAD[4]="-0.013362959501"/6
#> GRAD[5]="0.027414785127"/6
#> GRAD[6]="0.006480426642"/6
#> GRAD[7]="-0.009297240235"/6
#> GRAD[8]="-0.000319443380"/6
#> GRAD[9]="-0.022669066325"/6
#> GRAD[10]="0.038197275562"/6
#> GRAD[11]="-0.026575359757"/6
#> GRAD[12]="0.002464006482"/6
#> GRAD[13]="-0.013850967362"/6
#> GRAD[14]="0.005782465073"/6
#> GRAD[15]="0.007309017022"/6
#> GRAD[16]="-0.009347536798"/6
#> GRAD[17]="-0.009836646215"/6
#> GRAD[18]="0.000813400353"/6
#> GRAD[19]="0.010116598562"/6
#> GRAD[20]="-0.001593193765"/6
#> GRAD[21]="-0.011048992360"/6
#> GRAD[22]="-0.006282230844"/6
#> GRAD[23]="0.005219645408"/6
#> GRAD[24]="0.006598777618"/6
#> GRAD[25]="0.006854939452"/6
#> GRAD[26]="0.009816448431"/6
#> GRAD[27]="-0.019334938316"/6
#> GRAD[28]="-0.008722001630"/6
#> GRAD[29]="-0.005565215685"/6
>>EOF
|
