From owner-chemistry@ccl.net Fri May 29 14:01:00 2015 From: "Hanusha Bhakhoa hbhakhoa._-_.gmail.com" To: CCL Subject: CCL:G: BSSE computation + error L502/L508 Message-Id: <-51402-150529135557-18346-38fA8xmBPOtPH97FVYhsMQ_-_server.ccl.net> X-Original-From: "Hanusha Bhakhoa" Date: Fri, 29 May 2015 13:55:56 -0400 Sent to CCL by: "Hanusha Bhakhoa" [hbhakhoa#%#gmail.com] Dear All, Greetings. I have performed a BSSE computation. However, the computation terminates with either error L502 or error L508: 1. Convergence criterion not met. SCF Done: E(RB-P86) = -598.104748475 A.U. after 129 cycles NFock=128 Conv=0.56D-04 -V/T= 2.0042 KE= 5.956164485727D+02 PE=-3.281982269130D+03 EE= 1.143134593305D+03 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/gaussian/g09/l502.exe 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Alpha Gap= -0.045 HL deriv= 5.75D-17 ILin= 1 X=0.000D+00 Y=-5.981051515744D+02 DE= 0.00D+00 F= -1.20D-02 Density matrix breaks symmetry, PCut= 1.00D-04 Rerun with SCF=IntRep. Error termination via Lnk1e in /opt/gaussian/g09/l508.exe I have tried to solve the above-mentioned problem/s by using 1. #p 6-311g(d,p) counterpoise=2 bp86 scf=qc 2. #p 6-311g(d,p) counterpoise=2 bp86 scf=xqc 3. #p 6-311g(d,p) counterpoise=2 bp86 scf=noincfock 4. #p 6-311g(d,p) counterpoise=2 bp86 scf=noincfock integral=ultrafine None of these are working. I am repeatedly encountering errors L502 and L508. Can you please kindly advise how I may solve this problem? Thank you. Kind regards, Hanusha hbhakhoa#,#gmail.com P.S. The Molecule Specification section of my input file is as follows (just in case, this may be of some help): 0 1 0 1 0 1 C(Fragment=1) 0.00000000 2.69461500 -0.78909000 H(Fragment=1) 0.37096000 3.39863700 -1.56450700 H(Fragment=1) -0.31127400 3.30722600 0.07399400 C(Fragment=1) 1.94476600 1.23075500 -1.33337200 H(Fragment=1) 1.34744000 0.93668600 -2.21455300 H(Fragment=1) 2.68282100 1.97955000 -1.69502200 C(Fragment=1) 2.69461500 0.00000000 -0.78909000 H(Fragment=1) 3.39863700 -0.37096000 -1.56450700 H(Fragment=1) 3.30722600 0.31127400 0.07399400 C(Fragment=1) 1.23075500 -1.94476600 -1.33337200 H(Fragment=1) 0.93668600 -1.34744000 -2.21455300 H(Fragment=1) 1.97955000 -2.68282100 -1.69502200 C(Fragment=1) -1.94476600 -1.23075500 -1.33337200 H(Fragment=1) -1.34744000 -0.93668600 -2.21455300 H(Fragment=1) -2.68282100 -1.97955000 -1.69502200 N(Fragment=1) -1.75435400 1.02647000 -0.31644400 H(Fragment=1) -2.15329000 1.54755000 0.46796200 N(Fragment=1) 1.02647000 1.75435400 -0.31644400 H(Fragment=1) 1.54755000 2.15329000 0.46796200 N(Fragment=1) 1.75435400 -1.02647000 -0.31644400 H(Fragment=1) 2.15329000 -1.54755000 0.46796200 N(Fragment=1) -1.02647000 -1.75435400 -0.31644400 H(Fragment=1) -1.54755000 -2.15329000 0.46796200 C(Fragment=1) 0.00000000 -2.69461500 -0.78909000 H(Fragment=1) 0.31127400 -3.30722600 0.07399400 H(Fragment=1) -0.37096000 -3.39863700 -1.56450700 C(Fragment=1) -2.69461500 0.00000000 -0.78909000 H(Fragment=1) -3.30722600 -0.31127400 0.07399400 H(Fragment=1) -3.39863700 0.37096000 -1.56450700 C(Fragment=1) -1.23075500 1.94476600 -1.33337200 H(Fragment=1) -1.97955000 2.68282100 -1.69502200 H(Fragment=1) -0.93668600 1.34744000 -2.21455300 N(Fragment=1) 0.00000000 0.00000000 2.50106700 N(Fragment=2) 0.00000000 0.00000000 3.70641700 N(Fragment=2) 0.00000000 0.00000000 4.88045900 Li(Fragment=1) 0.00000000 0.00000000 0.63747700 From owner-chemistry@ccl.net Fri May 29 17:26:00 2015 From: "Igors Mihailovs igors.mihailovs0++gmail.com" To: CCL Subject: CCL:G: BSSE computation + error L502/L508 Message-Id: <-51403-150529170729-11271-/rJwuiT2qHQsfhrt6tZFCQ(-)server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=90e6ba3fd387f04f0105173edb7e Date: Sat, 30 May 2015 00:06:48 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0|gmail.com] --90e6ba3fd387f04f0105173edb7e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Hanusha, I have almost no experience in symmetry-related computations, but why do not You try what Gaussian is suggesting itself? "Rerun with SCF=3DIntRep". = I. e., #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3D(xqc,intrep) Also, if You have G09 release D.01 or newer =E2=80=93 I would prefer using = SCF=3DYQC instead of SCF=3DXQC, as is more flexible, especially for difficult cases. Finally, do not afraid inquiring help===gaussian.com. They are really helpful, and (I hope still) usually having time for every letter to answer. With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-05-29 20:55 GMT+03:00 Hanusha Bhakhoa hbhakhoa.===.gmail.com < owner-chemistry===ccl.net>: > > Sent to CCL by: "Hanusha Bhakhoa" [hbhakhoa#%#gmail.com] > Dear All, > Greetings. > I have performed a BSSE computation. However, the computation terminates > with > either error L502 or error L508: > > 1. Convergence criterion not met. > SCF Done: E(RB-P86) =3D -598.104748475 A.U. after 129 cycles > NFock=3D128 Conv=3D0.56D-04 -V/T=3D 2.0042 > KE=3D 5.956164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+0= 3 > Convergence failure -- run terminated. > Error termination via Lnk1e in /opt/gaussian/g09/l502.exe > > 2. Gradient too large for Newton-Raphson -- use scaled steepest > descent > instead. > Alpha Gap=3D -0.045 HL deriv=3D 5.75D-17 > ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE=3D 0.00D+00 F=3D -1.20= D-02 > Density matrix breaks symmetry, PCut=3D 1.00D-04 > Rerun with SCF=3DIntRep. > Error termination via Lnk1e in /opt/gaussian/g09/l508.exe > > I have tried to solve the above-mentioned problem/s by using > > 1. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc > 2. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc > 3. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock > 4. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock integral=3Du= ltrafine > > None of these are working. I am repeatedly encountering errors L502 and > L508. > Can you please kindly advise how I may solve this problem? > Thank you. > Kind regards, > Hanusha > hbhakhoa|a|gmail.com > > P.S. The Molecule Specification section of my input file is as follows > (just > in case, this may be of some help): > > 0 1 0 1 0 1 > C(Fragment=3D1) 0.00000000 2.69461500 -0.78909000 > H(Fragment=3D1) 0.37096000 3.39863700 -1.56450700 > H(Fragment=3D1) -0.31127400 3.30722600 0.07399400 > C(Fragment=3D1) 1.94476600 1.23075500 -1.33337200 > H(Fragment=3D1) 1.34744000 0.93668600 -2.21455300 > H(Fragment=3D1) 2.68282100 1.97955000 -1.69502200 > C(Fragment=3D1) 2.69461500 0.00000000 -0.78909000 > H(Fragment=3D1) 3.39863700 -0.37096000 -1.56450700 > H(Fragment=3D1) 3.30722600 0.31127400 0.07399400 > C(Fragment=3D1) 1.23075500 -1.94476600 -1.33337200 > H(Fragment=3D1) 0.93668600 -1.34744000 -2.21455300 > H(Fragment=3D1) 1.97955000 -2.68282100 -1.69502200 > C(Fragment=3D1) -1.94476600 -1.23075500 -1.33337200 > H(Fragment=3D1) -1.34744000 -0.93668600 -2.21455300 > H(Fragment=3D1) -2.68282100 -1.97955000 -1.69502200 > N(Fragment=3D1) -1.75435400 1.02647000 -0.31644400 > H(Fragment=3D1) -2.15329000 1.54755000 0.46796200 > N(Fragment=3D1) 1.02647000 1.75435400 -0.31644400 > H(Fragment=3D1) 1.54755000 2.15329000 0.46796200 > N(Fragment=3D1) 1.75435400 -1.02647000 -0.31644400 > H(Fragment=3D1) 2.15329000 -1.54755000 0.46796200 > N(Fragment=3D1) -1.02647000 -1.75435400 -0.31644400 > H(Fragment=3D1) -1.54755000 -2.15329000 0.46796200 > C(Fragment=3D1) 0.00000000 -2.69461500 -0.78909000 > H(Fragment=3D1) 0.31127400 -3.30722600 0.07399400 > H(Fragment=3D1) -0.37096000 -3.39863700 -1.56450700 > C(Fragment=3D1) -2.69461500 0.00000000 -0.78909000 > H(Fragment=3D1) -3.30722600 -0.31127400 0.07399400 > H(Fragment=3D1) -3.39863700 0.37096000 -1.56450700 > C(Fragment=3D1) -1.23075500 1.94476600 -1.33337200 > H(Fragment=3D1) -1.97955000 2.68282100 -1.69502200 > H(Fragment=3D1) -0.93668600 1.34744000 -2.21455300 > N(Fragment=3D1) 0.00000000 0.00000000 2.50106700 > N(Fragment=3D2) 0.00000000 0.00000000 3.70641700 > N(Fragment=3D2) 0.00000000 0.00000000 4.88045900 > Li(Fragment=3D1) 0.00000000 0.00000000 0.63747700 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --90e6ba3fd387f04f0105173edb7e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Hanusha,

I have almost no= experience in symmetry-related computations, but why do not You try what G= aussian is suggesting itself? "Rerun with SCF=3DIntRep". I. e.,
#p 6-311g(d,p) counterpoise=3D2 bp86 scf=3D(xqc,intrep)

= Also, if You have G09 release D.01 or newer =E2=80=93 I would prefer using = SCF=3DYQC instead of SCF=3DXQC, as is more flexible, especially for difficu= lt cases.

Finally, do not afraid inquiring help===gaussian.com. They are really helpful, and (I ho= pe still) usually having time for every letter to answer.

=

With best wishes,
Igors Mihailov= s (engineer)
Institute of Solid State Physics
U= niversity of Latvia


2015-05-29 20:55 GMT+03:00 Hanusha Bhakhoa h= bhakhoa.===.gmail.com <= owner-chemistr= y===ccl.net>:

Sent to CCL by: "Hanusha=C2=A0 Bhakhoa" [hbhakhoa#%#gmail.com]
Dear All,
Greetings.
I have performed a BSSE computation. However, the computation terminates wi= th
either error L502 or error L508:

1.=C2=A0 =C2=A0 =C2=A0 Convergence criterion not met.
SCF Done:=C2=A0 E(RB-P86) =3D=C2=A0 -598.104748475=C2=A0 =C2=A0 =C2=A0A.U. = after=C2=A0 129 cycles
NFock=3D128=C2=A0 Conv=3D0.56D-04=C2=A0 =C2=A0 =C2=A0-V/T=3D 2.0042
KE=3D 5.956164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+03<= br> Convergence failure -- run terminated.
Error termination via Lnk1e in /opt/gaussian/g09/l502.exe

2.=C2=A0 =C2=A0 =C2=A0 Gradient too large for Newton-Raphson -- use scaled = steepest descent
instead.
Alpha Gap=3D=C2=A0 =C2=A0 -0.045 HL deriv=3D 5.75D-17
ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE=3D 0.00D+00 F=3D -1.20D-= 02
Density matrix breaks symmetry, PCut=3D 1.00D-04
Rerun with SCF=3DIntRep.
Error termination via Lnk1e in /opt/gaussian/g09/l508.exe

I have tried to solve the above-mentioned problem/s by using

1.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc
2.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc
3.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock=
4.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock= integral=3Dultrafine

None of these are working. I am repeatedly encountering errors L502 and L50= 8.
Can you please kindly advise how I may solve this problem?
Thank you.
Kind regards,
Hanusha
hbhakhoa|a|gmail.com

P.S. The Molecule Specification section of my input file is as follows (jus= t
in case, this may be of some help):

0 1 0 1 0 1
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 2.6946150= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.37096000=C2=A0 =C2=A0 3.3986370= 0=C2=A0 =C2=A0-1.56450700
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.31127400=C2=A0 =C2=A0 3.3072260= 0=C2=A0 =C2=A0 0.07399400
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.94476600=C2=A0 =C2=A0 1.2307550= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.34744000=C2=A0 =C2=A0 0.9366860= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.68282100=C2=A0 =C2=A0 1.9795500= 0=C2=A0 =C2=A0-1.69502200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.69461500=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 3.39863700=C2=A0 =C2=A0-0.3709600= 0=C2=A0 =C2=A0-1.56450700
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 3.30722600=C2=A0 =C2=A0 0.3112740= 0=C2=A0 =C2=A0 0.07399400
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.23075500=C2=A0 =C2=A0-1.9447660= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.93668600=C2=A0 =C2=A0-1.3474400= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.97955000=C2=A0 =C2=A0-2.6828210= 0=C2=A0 =C2=A0-1.69502200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.94476600=C2=A0 =C2=A0-1.2307550= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.34744000=C2=A0 =C2=A0-0.9366860= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.68282100=C2=A0 =C2=A0-1.9795500= 0=C2=A0 =C2=A0-1.69502200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.75435400=C2=A0 =C2=A0 1.0264700= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.15329000=C2=A0 =C2=A0 1.5475500= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.02647000=C2=A0 =C2=A0 1.7543540= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.54755000=C2=A0 =C2=A0 2.1532900= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.75435400=C2=A0 =C2=A0-1.0264700= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.15329000=C2=A0 =C2=A0-1.5475500= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.02647000=C2=A0 =C2=A0-1.7543540= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.54755000=C2=A0 =C2=A0-2.1532900= 0=C2=A0 =C2=A0 0.46796200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0-2.6946150= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.31127400=C2=A0 =C2=A0-3.3072260= 0=C2=A0 =C2=A0 0.07399400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.37096000=C2=A0 =C2=A0-3.3986370= 0=C2=A0 =C2=A0-1.56450700
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.69461500=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-3.30722600=C2=A0 =C2=A0-0.3112740= 0=C2=A0 =C2=A0 0.07399400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-3.39863700=C2=A0 =C2=A0 0.3709600= 0=C2=A0 =C2=A0-1.56450700
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.23075500=C2=A0 =C2=A0 1.9447660= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.97955000=C2=A0 =C2=A0 2.6828210= 0=C2=A0 =C2=A0-1.69502200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.93668600=C2=A0 =C2=A0 1.3474400= 0=C2=A0 =C2=A0-2.21455300
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 2.50106700
=C2=A0N(Fragment=3D2)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 3.70641700
=C2=A0N(Fragment=3D2)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 4.88045900
=C2=A0Li(Fragment=3D1)=C2=A0 =C2=A0 =C2=A00.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 0.63747700



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--90e6ba3fd387f04f0105173edb7e-- From owner-chemistry@ccl.net Fri May 29 19:00:01 2015 From: "ray mahi mahi.rayen|a|gmail.com" To: CCL Subject: CCL:G: H calculation with gaussian Message-Id: <-51404-150529185439-9228-SWcFSSR49bWxH1RBl09DYQ[#]server.ccl.net> X-Original-From: "ray mahi" Date: Fri, 29 May 2015 18:54:22 -0400 Sent to CCL by: "ray mahi" [mahi.rayen===gmail.com] HI everybody I want to calculate the delta H of a reaction with gaussian09, I know that I have to do frequency calculation. My question is: should I take only the value which corresponds to Sum of electronic and thermal Enthalpies? Or have I to multiply this value with the scaling factor. thank you From owner-chemistry@ccl.net Fri May 29 22:25:00 2015 From: "=?UTF-8?Q?Serdar_Bado=C4=9Flu?= serdarbadoglu.-*-.gmail.com" To: CCL Subject: CCL:G: BSSE computation + error L502/L508 Message-Id: <-51405-150529175610-23155-o5moCMx3dJUWM+94kI7o/g-*-server.ccl.net> X-Original-From: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= Content-Type: multipart/alternative; boundary=001a11c32d5cca03ff05173f8afc Date: Sat, 30 May 2015 00:56:02 +0300 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= [serdarbadoglu]_[gmail.com] --001a11c32d5cca03ff05173f8afc Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Hanusha I wonder why LiN3 is not Fragment 2 as a whole. On Fri, May 29, 2015 at 8:55 PM, Hanusha Bhakhoa hbhakhoa.*|*.gmail.com < owner-chemistry*|*ccl.net> wrote: > > Sent to CCL by: "Hanusha Bhakhoa" [hbhakhoa#%#gmail.com] > Dear All, > Greetings. > I have performed a BSSE computation. However, the computation terminates > with > either error L502 or error L508: > > 1. Convergence criterion not met. > SCF Done: E(RB-P86) =3D -598.104748475 A.U. after 129 cycles > NFock=3D128 Conv=3D0.56D-04 -V/T=3D 2.0042 > KE=3D 5.956164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+0= 3 > Convergence failure -- run terminated. > Error termination via Lnk1e in /opt/gaussian/g09/l502.exe > > 2. Gradient too large for Newton-Raphson -- use scaled steepest > descent > instead. > Alpha Gap=3D -0.045 HL deriv=3D 5.75D-17 > ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE=3D 0.00D+00 F=3D -1.20= D-02 > Density matrix breaks symmetry, PCut=3D 1.00D-04 > Rerun with SCF=3DIntRep. > Error termination via Lnk1e in /opt/gaussian/g09/l508.exe > > I have tried to solve the above-mentioned problem/s by using > > 1. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc > 2. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc > 3. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock > 4. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock integral=3Du= ltrafine > > None of these are working. I am repeatedly encountering errors L502 and > L508. > Can you please kindly advise how I may solve this problem? > Thank you. > Kind regards, > Hanusha > hbhakhoa|a|gmail.com > > P.S. The Molecule Specification section of my input file is as follows > (just > in case, this may be of some help): > > 0 1 0 1 0 1 > C(Fragment=3D1) 0.00000000 2.69461500 -0.78909000 > H(Fragment=3D1) 0.37096000 3.39863700 -1.56450700 > H(Fragment=3D1) -0.31127400 3.30722600 0.07399400 > C(Fragment=3D1) 1.94476600 1.23075500 -1.33337200 > H(Fragment=3D1) 1.34744000 0.93668600 -2.21455300 > H(Fragment=3D1) 2.68282100 1.97955000 -1.69502200 > C(Fragment=3D1) 2.69461500 0.00000000 -0.78909000 > H(Fragment=3D1) 3.39863700 -0.37096000 -1.56450700 > H(Fragment=3D1) 3.30722600 0.31127400 0.07399400 > C(Fragment=3D1) 1.23075500 -1.94476600 -1.33337200 > H(Fragment=3D1) 0.93668600 -1.34744000 -2.21455300 > H(Fragment=3D1) 1.97955000 -2.68282100 -1.69502200 > C(Fragment=3D1) -1.94476600 -1.23075500 -1.33337200 > H(Fragment=3D1) -1.34744000 -0.93668600 -2.21455300 > H(Fragment=3D1) -2.68282100 -1.97955000 -1.69502200 > N(Fragment=3D1) -1.75435400 1.02647000 -0.31644400 > H(Fragment=3D1) -2.15329000 1.54755000 0.46796200 > N(Fragment=3D1) 1.02647000 1.75435400 -0.31644400 > H(Fragment=3D1) 1.54755000 2.15329000 0.46796200 > N(Fragment=3D1) 1.75435400 -1.02647000 -0.31644400 > H(Fragment=3D1) 2.15329000 -1.54755000 0.46796200 > N(Fragment=3D1) -1.02647000 -1.75435400 -0.31644400 > H(Fragment=3D1) -1.54755000 -2.15329000 0.46796200 > C(Fragment=3D1) 0.00000000 -2.69461500 -0.78909000 > H(Fragment=3D1) 0.31127400 -3.30722600 0.07399400 > H(Fragment=3D1) -0.37096000 -3.39863700 -1.56450700 > C(Fragment=3D1) -2.69461500 0.00000000 -0.78909000 > H(Fragment=3D1) -3.30722600 -0.31127400 0.07399400 > H(Fragment=3D1) -3.39863700 0.37096000 -1.56450700 > C(Fragment=3D1) -1.23075500 1.94476600 -1.33337200 > H(Fragment=3D1) -1.97955000 2.68282100 -1.69502200 > H(Fragment=3D1) -0.93668600 1.34744000 -2.21455300 > N(Fragment=3D1) 0.00000000 0.00000000 2.50106700 > N(Fragment=3D2) 0.00000000 0.00000000 3.70641700 > N(Fragment=3D2) 0.00000000 0.00000000 4.88045900 > Li(Fragment=3D1) 0.00000000 0.00000000 0.63747700 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Serdar BADO=C4=9ELU, Ph.D. Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC --001a11c32d5cca03ff05173f8afc Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Hanusha

I wonder why LiN3 is not Fra= gment 2 as a whole.

On Fri, May 29, 2015 at 8:55 PM, Hanusha Bhakhoa hbhakhoa.*|*.<= a href=3D"http://gmail.com">gmail.com <owner-chemistry*|*ccl.net> wrote:

Sent to CCL by: "Hanusha=C2=A0 Bhakhoa" [hbhakhoa#%#gmail.com]
Dear All,
Greetings.
I have performed a BSSE computation. However, the computation terminates wi= th
either error L502 or error L508:

1.=C2=A0 =C2=A0 =C2=A0 Convergence criterion not met.
SCF Done:=C2=A0 E(RB-P86) =3D=C2=A0 -598.104748475=C2=A0 =C2=A0 =C2=A0A.U. = after=C2=A0 129 cycles
NFock=3D128=C2=A0 Conv=3D0.56D-04=C2=A0 =C2=A0 =C2=A0-V/T=3D 2.0042
KE=3D 5.956164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+03<= br> Convergence failure -- run terminated.
Error termination via Lnk1e in /opt/gaussian/g09/l502.exe

2.=C2=A0 =C2=A0 =C2=A0 Gradient too large for Newton-Raphson -- use scaled = steepest descent
instead.
Alpha Gap=3D=C2=A0 =C2=A0 -0.045 HL deriv=3D 5.75D-17
ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE=3D 0.00D+00 F=3D -1.20D-= 02
Density matrix breaks symmetry, PCut=3D 1.00D-04
Rerun with SCF=3DIntRep.
Error termination via Lnk1e in /opt/gaussian/g09/l508.exe

I have tried to solve the above-mentioned problem/s by using

1.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc
2.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc
3.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock=
4.=C2=A0 =C2=A0 =C2=A0 #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock= integral=3Dultrafine

None of these are working. I am repeatedly encountering errors L502 and L50= 8.
Can you please kindly advise how I may solve this problem?
Thank you.
Kind regards,
Hanusha
hbhakhoa|a|gmail.com

P.S. The Molecule Specification section of my input file is as follows (jus= t
in case, this may be of some help):

0 1 0 1 0 1
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 2.6946150= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.37096000=C2=A0 =C2=A0 3.3986370= 0=C2=A0 =C2=A0-1.56450700
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.31127400=C2=A0 =C2=A0 3.3072260= 0=C2=A0 =C2=A0 0.07399400
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.94476600=C2=A0 =C2=A0 1.2307550= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.34744000=C2=A0 =C2=A0 0.9366860= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.68282100=C2=A0 =C2=A0 1.9795500= 0=C2=A0 =C2=A0-1.69502200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.69461500=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 3.39863700=C2=A0 =C2=A0-0.3709600= 0=C2=A0 =C2=A0-1.56450700
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 3.30722600=C2=A0 =C2=A0 0.3112740= 0=C2=A0 =C2=A0 0.07399400
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.23075500=C2=A0 =C2=A0-1.9447660= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.93668600=C2=A0 =C2=A0-1.3474400= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.97955000=C2=A0 =C2=A0-2.6828210= 0=C2=A0 =C2=A0-1.69502200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.94476600=C2=A0 =C2=A0-1.2307550= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.34744000=C2=A0 =C2=A0-0.9366860= 0=C2=A0 =C2=A0-2.21455300
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.68282100=C2=A0 =C2=A0-1.9795500= 0=C2=A0 =C2=A0-1.69502200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.75435400=C2=A0 =C2=A0 1.0264700= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.15329000=C2=A0 =C2=A0 1.5475500= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.02647000=C2=A0 =C2=A0 1.7543540= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.54755000=C2=A0 =C2=A0 2.1532900= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 1.75435400=C2=A0 =C2=A0-1.0264700= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 2.15329000=C2=A0 =C2=A0-1.5475500= 0=C2=A0 =C2=A0 0.46796200
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.02647000=C2=A0 =C2=A0-1.7543540= 0=C2=A0 =C2=A0-0.31644400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.54755000=C2=A0 =C2=A0-2.1532900= 0=C2=A0 =C2=A0 0.46796200
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0-2.6946150= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.31127400=C2=A0 =C2=A0-3.3072260= 0=C2=A0 =C2=A0 0.07399400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.37096000=C2=A0 =C2=A0-3.3986370= 0=C2=A0 =C2=A0-1.56450700
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-2.69461500=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0-0.78909000
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-3.30722600=C2=A0 =C2=A0-0.3112740= 0=C2=A0 =C2=A0 0.07399400
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-3.39863700=C2=A0 =C2=A0 0.3709600= 0=C2=A0 =C2=A0-1.56450700
=C2=A0C(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.23075500=C2=A0 =C2=A0 1.9447660= 0=C2=A0 =C2=A0-1.33337200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-1.97955000=C2=A0 =C2=A0 2.6828210= 0=C2=A0 =C2=A0-1.69502200
=C2=A0H(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0-0.93668600=C2=A0 =C2=A0 1.3474400= 0=C2=A0 =C2=A0-2.21455300
=C2=A0N(Fragment=3D1)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 2.50106700
=C2=A0N(Fragment=3D2)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 3.70641700
=C2=A0N(Fragment=3D2)=C2=A0 =C2=A0 =C2=A0 0.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 4.88045900
=C2=A0Li(Fragment=3D1)=C2=A0 =C2=A0 =C2=A00.00000000=C2=A0 =C2=A0 0.0000000= 0=C2=A0 =C2=A0 0.63747700



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--
Serdar BADO=C4=9ELU, Ph.D.
Gazi =C3=9Cniversitesi F= izik B=C3=B6l=C3=BCm=C3=BC
--001a11c32d5cca03ff05173f8afc--