2 May 2025, 10:08
Yes sure. No problem.
I'm copying it here below.
Thank you for the help
Daria
Furfural
CRYSTAL
0 0 0
19
7.83542762 10.92181175 14.94182734 90.000000 90.000000 90.000000
33
8 1.907561246186E-01 3.035506248522E-01 4.408415126674E-01
8 -4.953260939445E-01 3.221701934644E-01 3.435788389827E-01
6 2.036695655476E-01 3.000622663369E-01 3.482645168957E-01
6 4.363374159111E-02 2.908170991680E-01 3.122160878064E-01
1 1.581732742072E-02 2.880586476013E-01 2.419150131741E-01
6 -7.402527715589E-02 2.893444053747E-01 3.842913887226E-01
1 -2.109486401803E-01 2.822752418693E-01 3.798189138779E-01
6 2.099722211847E-02 2.968688203007E-01 4.606664256414E-01
1 -9.310483322231E-03 2.937832972654E-01 -4.691825366176E-01
6 3.647591498990E-01 3.132132214593E-01 3.052219591009E-01
1 3.550467304924E-01 3.168499490771E-01 2.320173417360E-01
8 2.803460822693E-01 -3.091160241316E-01 4.442088720927E-01
8 -4.110526913885E-01 -3.641439806750E-01 3.516630126321E-01
6 2.872037985115E-01 -3.695128622796E-01 3.626185432797E-01
6 1.245767077225E-01 -3.991101749711E-01 3.362778399038E-01
1 9.163169834882E-02 -4.467733390550E-01 2.755816936910E-01
6 1.226510841197E-02 -3.550438914407E-01 4.034527830796E-01
1 -1.250093786328E-01 -3.609739865930E-01 4.033488316714E-01
6 1.122081912874E-01 -3.009269785992E-01 4.671425614917E-01
1 8.596288473646E-02 -2.539158941058E-01 -4.709004162095E-01
6 4.474098992917E-01 -3.907868742186E-01 3.203804132925E-01
1 4.349587971852E-01 -4.336723578587E-01 2.540887571847E-01
8 1.068738713332E-01 -3.851604875541E-02 3.194441316968E-01
8 -2.354778627755E-01 -1.170305051641E-02 3.709929081706E-01
6 5.921416878240E-02 -5.109842318475E-03 4.052174692072E-01
6 2.027905991547E-01 1.001107546720E-02 4.563966208009E-01
1 2.038099671676E-01 3.508046669402E-02 -4.738476409789E-01
6 3.453540637796E-01 -1.523126326522E-02 4.003413693017E-01
1 4.790458182320E-01 -1.335338648893E-02 4.173410231626E-01
6 2.808235437569E-01 -4.461452496729E-02 3.184022003331E-01
1 3.367732131084E-01 -7.306049141011E-02 2.558072164743E-01
6 -1.187612609562E-01 6.696688015001E-03 4.250681762815E-01
1 -1.454796120848E-01 3.516201574611E-02 4.940534466886E-01
FREQCALC
NUMDERIV
2
INTENS
INTRAMAN
INTCPHF
END
END
BASISSET
POB-TZVP-REV2
DFT
B3LYP-D3
XLGRID
ENDdft
SHRINK
4 4
TOLDEE
10
SCFDIR
LEVSHIFT
6 1
FMIXING
30
TOLINTEG
7 7 7 7 14
EXCHSIZE
13220300
BIPOSIZE
13220300
ENDscf