From owner-chemistry _-at-_)ccl.net Thu Apr 26 20:30:00 2018 From: "Cenk Selcuki cselcuki:yahoo.com" To: CCL Subject: CCL:G: problems with input. Message-Id: <-53279-180426134451-8162-6/7qxkI3ot/4ewUMsPdGnw^-^server.ccl.net> X-Original-From: Cenk Selcuki Content-Type: multipart/alternative; boundary="----=_Part_1238799_1368821341.1524764683257" Date: Thu, 26 Apr 2018 17:44:43 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Cenk Selcuki [cselcuki%x%yahoo.com] ------=_Part_1238799_1368821341.1524764683257 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi,Use the first rows like (please notice the basis set notation) # freq=3Dnumer mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater)=C2=A0 write something 0 1 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 = -0.00106700=C2=A0 -0.00054100=C2=A0... Best Regards,Cenk On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabriel fateicha neves s= antos gabrielfateicha27---gmail.com wrote: =20 =20 =20 Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.= com] hi, I have problems related to obtaining Gaussian data. I make the input as follows: # freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)=20 0 1 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 = -0.00106700=C2=A0 -0.00054100=20 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53634100=C2=A0 = -0.76465400=C2=A0 =C2=A0 0.00056400=20 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53811000=C2=A0 = =C2=A0 0.76573900=C2=A0 =C2=A0 0.00046500=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41798300=C2=A0 = -0.00204900=C2=A0 -0.91496300=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41971400=C2=A0 = -0.00157500=C2=A0 =C2=A0 0.91280600=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25009800=C2=A0 = -1.27645700=C2=A0 -0.91369900=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25080400=C2=A0 = -1.27643400=C2=A0 =C2=A0 0.91507100=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25418700=C2=A0 = =C2=A0 1.27808900=C2=A0 =C2=A0 0.91519700=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25288900=C2=A0 = =C2=A0 1.27831100=C2=A0 -0.91367200=20 F=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.42352000= =C2=A0 -0.00001600=C2=A0 =C2=A0 0.00020100=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.47986900= =C2=A0 =C2=A0 0.00014900=C2=A0 -0.00547600 getting as answer, Symbolic Z matrix: End of file in GetChg. or Error termination in NtrErr: NtrErr Called from FileIO. I have already modified the memory, and I tried to calculate with geom =3D= =20 allcheck, not being solved again. -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_1238799_1368821341.1524764683257 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,
Use the first rows like (please notice the b= asis set notation)

# freq=3Dnume= r mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater) 

write something

0 1
=
C              &n= bsp; -1.83319500  -0.00106700  -0.00054100 
...<= /span>

Best Regards,
Cenk


=20
=20
On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabr= iel fateicha neves santos gabrielfateicha27---gmail.com <owner-chemistry= .^-^.ccl.net> wrote:



Sent t= o CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com]
hi,
I have problems rela= ted to obtaining Gaussian data.
I make the input = as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p)= scrf=3D(pcm,solvent=3Dwater)

0 1
C          =       -1.83319500  -0.00106700  -0.00054100
C              &= nbsp; -0.53634100  -0.76465400    0.00056400
C                -0.= 53811000    0.76573900    0.00046500
H                -2.41798= 300  -0.00204900  -0.91496300
H = ;               -2.41971400  -0.0= 0157500    0.91280600
H    &= nbsp;           -0.25009800  -1.27645700&nb= sp; -0.91369900
H        &n= bsp;       -0.25080400  -1.27643400    0.91= 507100
H           = ;     -0.25418700    1.27808900    0.9151970= 0
H            &nb= sp;   -0.25288900    1.27831100  -0.91367200
F               =   2.42352000  -0.00001600    0.00020100
H                &nbs= p; 1.47986900    0.00014900  -0.00547600
getting as answer,
Symbolic Z matrix:
End of file in GetChg.
o= r Error termination in NtrErr:
NtrErr Called from= FileIO.
I have already modified the memory, and = I tried to calculate with geom =3D
allcheck, not= being solved again.

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