From owner-chemistry@ccl.net Tue Nov 18 02:10:01 2014 From: "Hanna Thamleena hannathamleena- -gmail.com" To: CCL Subject: CCL: Generating MM parameters for model system Message-Id: <-50756-141118014942-6826-3Mhg4NOI6BRG68W6N8CBmg*o*server.ccl.net> X-Original-From: Hanna Thamleena Content-Type: multipart/alternative; boundary=089e010d9e3298667505081c7f82 Date: Tue, 18 Nov 2014 12:19:36 +0530 MIME-Version: 1.0 Sent to CCL by: Hanna Thamleena [hannathamleena!^!gmail.com] --089e010d9e3298667505081c7f82 Content-Type: text/plain; charset=UTF-8 I am doing a two layer ONIOM single point calculation and the following is my root section. # oniom(b3lyp/6-31+g(d):amber=(hardfirst,qeq))=embed But the following error comes at the end of the job after the SCF step is done. Generating MM parameters for model system. I= 66 IAn= 6 Valence= 5. JB= 1 J= 65 IAn= 1 IBT= 1 Dist= 1.12D+00 JB= 2 J= 67 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 71 IAn= 7 IBT=12 Dist= 1.37D+00 I= 67 IAn= 8 Valence= 3. JB= 1 J= 66 IAn= 6 IBT= 2 Dist= 1.23D+00 JB= 2 J= 745 IAn= 19 IBT= 1 Dist= 2.62D+00 I= 71 IAn= 7 Valence= 4. JB= 1 J= 66 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 2 J= 72 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 3 J= 449 IAn= 1 IBT= 1 Dist= 1.02D+00 I= 73 IAn= 6 Valence= 5. JB= 1 J= 72 IAn= 6 IBT= 1 Dist= 1.53D+00 JB= 2 J= 74 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 75 IAn= 7 IBT=12 Dist= 1.37D+00 I= 75 IAn= 7 Valence= 4. JB= 1 J= 73 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 2 J= 76 IAn= 1 IBT= 1 Dist= 1.03D+00 JB= 3 J= 458 IAn= 1 IBT= 1 Dist= 1.01D+00 I= 164 IAn= 6 Valence= 5. JB= 1 J= 163 IAn= 1 IBT= 1 Dist= 1.13D+00 JB= 2 J= 165 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 169 IAn= 7 IBT=12 Dist= 1.36D+00 I= 165 IAn= 8 Valence= 3. JB= 1 J= 164 IAn= 6 IBT= 2 Dist= 1.23D+00 JB= 2 J= 745 IAn= 19 IBT= 1 Dist= 2.66D+00 I= 169 IAn= 7 Valence= 4. JB= 1 J= 164 IAn= 6 IBT=12 Dist= 1.36D+00 JB= 2 J= 170 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 3 J= 529 IAn= 1 IBT= 1 Dist= 1.02D+00 I= 171 IAn= 6 Valence= 5. JB= 1 J= 170 IAn= 6 IBT= 1 Dist= 1.53D+00 JB= 2 J= 172 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 173 IAn= 7 IBT=12 Dist= 1.36D+00 I= 173 IAn= 7 Valence= 4. JB= 1 J= 171 IAn= 6 IBT=12 Dist= 1.36D+00 JB= 2 J= 174 IAn= 1 IBT= 1 Dist= 1.03D+00 JB= 3 J= 538 IAn= 1 IBT= 1 Dist= 1.01D+00 I= 262 IAn= 6 Valence= 5. JB= 1 J= 261 IAn= 1 IBT= 1 Dist= 1.13D+00 JB= 2 J= 263 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 267 IAn= 7 IBT=12 Dist= 1.36D+00 I= 263 IAn= 8 Valence= 3. JB= 1 J= 262 IAn= 6 IBT= 2 Dist= 1.23D+00 JB= 2 J= 745 IAn= 19 IBT= 1 Dist= 2.68D+00 I= 267 IAn= 7 Valence= 4. JB= 1 J= 262 IAn= 6 IBT=12 Dist= 1.36D+00 JB= 2 J= 268 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 3 J= 609 IAn= 1 IBT= 1 Dist= 1.02D+00 I= 269 IAn= 6 Valence= 5. JB= 1 J= 268 IAn= 6 IBT= 1 Dist= 1.53D+00 JB= 2 J= 270 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 271 IAn= 7 IBT=12 Dist= 1.36D+00 I= 271 IAn= 7 Valence= 4. JB= 1 J= 269 IAn= 6 IBT=12 Dist= 1.36D+00 JB= 2 J= 272 IAn= 1 IBT= 1 Dist= 1.03D+00 JB= 3 J= 618 IAn= 1 IBT= 1 Dist= 1.01D+00 I= 360 IAn= 6 Valence= 5. JB= 1 J= 359 IAn= 1 IBT= 1 Dist= 1.13D+00 JB= 2 J= 361 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 365 IAn= 7 IBT=12 Dist= 1.37D+00 I= 361 IAn= 8 Valence= 3. JB= 1 J= 360 IAn= 6 IBT= 2 Dist= 1.23D+00 JB= 2 J= 745 IAn= 19 IBT= 1 Dist= 2.77D+00 I= 365 IAn= 7 Valence= 4. JB= 1 J= 360 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 2 J= 366 IAn= 6 IBT= 1 Dist= 1.45D+00 JB= 3 J= 689 IAn= 1 IBT= 1 Dist= 1.02D+00 I= 367 IAn= 6 Valence= 5. JB= 1 J= 366 IAn= 6 IBT= 1 Dist= 1.53D+00 JB= 2 J= 368 IAn= 8 IBT= 2 Dist= 1.23D+00 JB= 3 J= 369 IAn= 7 IBT=12 Dist= 1.37D+00 I= 369 IAn= 7 Valence= 4. JB= 1 J= 367 IAn= 6 IBT=12 Dist= 1.37D+00 JB= 2 J= 370 IAn= 1 IBT= 1 Dist= 1.03D+00 JB= 3 J= 698 IAn= 1 IBT= 1 Dist= 1.01D+00 I= 745 IAn= 19 Valence= 4. JB= 1 J= 67 IAn= 8 IBT= 1 Dist= 2.62D+00 JB= 2 J= 165 IAn= 8 IBT= 1 Dist= 2.66D+00 JB= 3 J= 263 IAn= 8 IBT= 1 Dist= 2.68D+00 JB= 4 J= 361 IAn= 8 IBT= 1 Dist= 2.77D+00 Read MM parameter file: End of file in RdPar. Can anybody suggest a solution? Thanking you Hanna Thamleena Research Scholar National institute of Technology Calicut INDIA --089e010d9e3298667505081c7f82 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I am doing a two layer ONIOM single point calculation= and the following is my root section.

# oniom(b3l= yp/6-31+g(d):amber=3D(hardfirst,qeq))=3Dembed=C2=A0

But the following error comes at the end of the job after the SCF ste= p is done.



Generating MM parameters for model system.
=
=C2=A0I=3D =C2=A0 66 IAn=3D =C2=A06 Valence=3D= 5.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 65 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.12D+0= 0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 JB=3D =C2=A02 J=3D =C2=A0 67 IAn=3D =C2=A08 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = JB=3D =C2=A03 J=3D =C2=A0 71 IAn=3D =C2=A07 IBT=3D12 Dist=3D 1.37D+00
=C2=A0I=3D =C2=A0 67 IAn=3D =C2=A08 Val= ence=3D 3.
=C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 66 IAn=3D =C2=A06 IBT=3D 2 Dist=3D = 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0745 IAn=3D 19 IBT=3D 1 Dist=3D 2.62D+00=
=C2=A0I=3D =C2=A0 71 IAn=3D =C2= =A07 Valence=3D 4.
=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 66 IAn=3D =C2=A06 IBT=3D12 D= ist=3D 1.37D+00
=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0 72 IAn=3D =C2=A06 IBT=3D 1 Dist= =3D 1.45D+00
=C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0449 IAn=3D =C2=A01 IBT=3D 1 Dist=3D = 1.02D+00
=C2=A0I=3D =C2=A0 73 IAn= =3D =C2=A06 Valence=3D 5.
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 72 IAn=3D =C2=A06 IBT= =3D 1 Dist=3D 1.53D+00
=C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0 74 IAn=3D =C2=A08 IBT=3D= 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0 75 IAn=3D =C2=A07 IBT=3D12 D= ist=3D 1.37D+00
=C2=A0I=3D =C2=A0 = 75 IAn=3D =C2=A07 Valence=3D 4.
= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 73 IAn=3D =C2= =A06 IBT=3D12 Dist=3D 1.37D+00
=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0 76 IAn=3D =C2=A01= IBT=3D 1 Dist=3D 1.03D+00
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0458 IAn=3D =C2=A01 IBT= =3D 1 Dist=3D 1.01D+00
=C2=A0I=3D = =C2=A0164 IAn=3D =C2=A06 Valence=3D 5.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0163 IAn=3D= =C2=A01 IBT=3D 1 Dist=3D 1.13D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0165 IAn=3D =C2= =A08 IBT=3D 2 Dist=3D 1.23D+00
=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0169 IAn=3D =C2=A07= IBT=3D12 Dist=3D 1.36D+00
=C2=A0I= =3D =C2=A0165 IAn=3D =C2=A08 Valence=3D 3.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0164 IA= n=3D =C2=A06 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0745 IAn=3D= 19 IBT=3D 1 Dist=3D 2.66D+00
=C2= =A0I=3D =C2=A0169 IAn=3D =C2=A07 Valence=3D 4.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A016= 4 IAn=3D =C2=A06 IBT=3D12 Dist=3D 1.36D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0170 IA= n=3D =C2=A06 IBT=3D 1 Dist=3D 1.45D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0529 IAn=3D= =C2=A01 IBT=3D 1 Dist=3D 1.02D+00
=C2=A0I=3D =C2=A0171 IAn=3D =C2=A06 Valence=3D 5.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2= =A0170 IAn=3D =C2=A06 IBT=3D 1 Dist=3D 1.53D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A01= 72 IAn=3D =C2=A08 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0173 I= An=3D =C2=A07 IBT=3D12 Dist=3D 1.36D+00
=C2=A0I=3D =C2=A0173 IAn=3D =C2=A07 Valence=3D 4.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D= =C2=A0171 IAn=3D =C2=A06 IBT=3D12 Dist=3D 1.36D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2= =A0174 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.03D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A05= 38 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.01D+00
=C2=A0I=3D =C2=A0262 IAn=3D =C2=A06 Valence=3D 5.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 = J=3D =C2=A0261 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.13D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D= =C2=A0263 IAn=3D =C2=A08 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2= =A0267 IAn=3D =C2=A07 IBT=3D12 Dist=3D 1.36D+00
=C2=A0I=3D =C2=A0263 IAn=3D =C2=A08 Valence=3D 3.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2= =A01 J=3D =C2=A0262 IAn=3D =C2=A06 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02= J=3D =C2=A0745 IAn=3D 19 IBT=3D 1 Dist=3D 2.68D+00
=C2=A0I=3D =C2=A0267 IAn=3D =C2=A07 Valence=3D 4.<= /div>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D = =C2=A01 J=3D =C2=A0262 IAn=3D =C2=A06 IBT=3D12 Dist=3D 1.36D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2= =A02 J=3D =C2=A0268 IAn=3D =C2=A06 IBT=3D 1 Dist=3D 1.45D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03= J=3D =C2=A0609 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.02D+00
<= font color=3D"#ff0000">=C2=A0I=3D =C2=A0269 IAn=3D =C2=A06 Valence=3D 5.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 J= B=3D =C2=A01 J=3D =C2=A0268 IAn=3D =C2=A06 IBT=3D 1 Dist=3D 1.53D+00=
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D= =C2=A02 J=3D =C2=A0270 IAn=3D =C2=A08 IBT=3D 2 Dist=3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2= =A03 J=3D =C2=A0271 IAn=3D =C2=A07 IBT=3D12 Dist=3D 1.36D+00
=C2=A0I=3D =C2=A0271 IAn=3D =C2=A07 Valence=3D 4= .
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 JB=3D =C2=A01 J=3D =C2=A0269 IAn=3D =C2=A06 IBT=3D12 Dist=3D 1.36D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = JB=3D =C2=A02 J=3D =C2=A0272 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.03D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB= =3D =C2=A03 J=3D =C2=A0618 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.01D+00<= /div>
=C2=A0I=3D =C2=A0360 IAn=3D =C2=A06 Valen= ce=3D 5.
=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0359 IAn=3D =C2=A01 IBT=3D 1 Dist=3D 1.1= 3D+00
=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 JB=3D =C2=A02 J=3D =C2=A0361 IAn=3D =C2=A08 IBT=3D 2 Dist=3D 1.23D+0= 0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 JB=3D =C2=A03 J=3D =C2=A0365 IAn=3D =C2=A07 IBT=3D12 Dist=3D 1.37D+00
=C2=A0I=3D =C2=A0361 IAn=3D =C2=A08= Valence=3D 3.
=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0360 IAn=3D =C2=A06 IBT=3D 2 Dist= =3D 1.23D+00
=C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0745 IAn=3D 19 IBT=3D 1 Dist=3D 2.77D= +00
=C2=A0I=3D =C2=A0365 IAn=3D = =C2=A07 Valence=3D 4.
=C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0360 IAn=3D =C2=A06 IBT=3D= 12 Dist=3D 1.37D+00
=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0366 IAn=3D =C2=A06 IBT=3D 1 D= ist=3D 1.45D+00
=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0689 IAn=3D =C2=A01 IBT=3D 1 Dist= =3D 1.02D+00
=C2=A0I=3D =C2=A0367 = IAn=3D =C2=A06 Valence=3D 5.
=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0366 IAn=3D =C2=A06= IBT=3D 1 Dist=3D 1.53D+00
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0368 IAn=3D =C2=A08 IBT= =3D 2 Dist=3D 1.23D+00
=C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0369 IAn=3D =C2=A07 IBT=3D= 12 Dist=3D 1.37D+00
=C2=A0I=3D =C2= =A0369 IAn=3D =C2=A07 Valence=3D 4.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0367 IAn=3D = =C2=A06 IBT=3D12 Dist=3D 1.37D+00
= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0370 IAn=3D =C2= =A01 IBT=3D 1 Dist=3D 1.03D+00
=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0698 IAn=3D =C2=A01= IBT=3D 1 Dist=3D 1.01D+00
=C2=A0I= =3D =C2=A0745 IAn=3D 19 Valence=3D 4.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A01 J=3D =C2=A0 67 IAn=3D = =C2=A08 IBT=3D 1 Dist=3D 2.62D+00
= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A02 J=3D =C2=A0165 IAn=3D =C2= =A08 IBT=3D 1 Dist=3D 2.66D+00
=C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A03 J=3D =C2=A0263 IAn=3D =C2=A08= IBT=3D 1 Dist=3D 2.68D+00
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 JB=3D =C2=A04 J=3D =C2=A0361 IAn=3D =C2=A08 IBT= =3D 1 Dist=3D 2.77D+00
=C2=A0Read = MM parameter file:
=C2=A0End of fi= le in RdPar.


Can anybo= dy suggest a solution?

Thanking you

=


=
Hanna Thamleena
Research Scholar
National in= stitute of Technology Calicut
INDIA
--089e010d9e3298667505081c7f82-- From owner-chemistry@ccl.net Tue Nov 18 09:27:01 2014 From: "Douglas Houston DouglasR.Houston##ed.ac.uk" To: CCL Subject: CCL:G: MOPAC cube file ..? Message-Id: <-50757-141118084336-31276-PTndPmApLonIYdcypqJStw()server.ccl.net> X-Original-From: Douglas Houston Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Tue, 18 Nov 2014 13:37:06 +0000 MIME-Version: 1.0 Sent to CCL by: Douglas Houston [DouglasR.Houston^_^ed.ac.uk] Hi all, Can anyone tell me if there is a way to convert from any of the output formats that MOPAC2012 can write to GAUSSIAN cube file format? Failing that, would it be possible to send me an example cube file for something simple like e.g. ethane? cheers, Doug _____________________________________________________ Dr. Douglas R. Houston Lecturer Institute of Structural and Molecular Biology Room 3.23, Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 http://tinyurl.com/douglasrhouston -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.