From owner-chemistry&$at$&ccl.net Tue Jan 29 08:57:01 2013 From: "Bijan Mondal mondal.bijan---gmail.com" To: CCL Subject: CCL: Running EHC in C.A.C.A.O.: Problems with input Message-Id: <-48147-130128235010-27422-Fqk45eP5S3z5OIOyLjKgOw-*-server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=20cf307f30f8ed319404d4661f79 Date: Tue, 29 Jan 2013 10:19:54 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan%a%gmail.com] --20cf307f30f8ed319404d4661f79 Content-Type: text/plain; charset=ISO-8859-1 Dear Users, Could you please tell me how can I run C.A.C.A.O program in windows7 32 bit? If any one have C.A.C.A.O windows7-32 bit version could you please send me. Many thanks. With Best Regards, Bijan On Mon, Jan 28, 2013 at 4:36 PM, Mark ta L. Munzarov marketa]![chemi.muni.cz wrote: > > Sent to CCL by: "Mark ta L. Munzarov " [marketa-$-chemi.muni.cz] > Dear CCL members, > > I am trying to run an Extended Hueckel Calculation in the program > C.A.C.A.O using dosbox under free bsd. I have the following input: > > TITL calculation of MOs for IrS complex with Ir_S bond 2.13 A ^M > KEYW EL CM NC WF RO^M > FV1 2.31 2.32 2.33 2.34 2.35 2.36 2.37 2.38 > ORIG IR > INTZM 2 S FV1 > INTZM 3 Cl 1 2.37 2 93.4 > INTZM 4 Cl 1 2.36 2 91.1 3 90.7 > INTZM 5 Cl 1 2.36 2 93.2 3 -178.9 > INTZM 6 Cl 1 2.37 2 93.6 3 -89.0 > INTZM 7 N 1 2.14 2 178.4 3 108.9 > INTZM 8 O 2 1.47 1 118.6 3 88.7 > INTZM 9 C 2 1.78 1 111.7 3 -36.1 > INTZM 10 C 2 1.78 1 111.8 3 -146.4 > INTZM 11 C 7 1.35 1 130.4 2 -158.4 > INTZM 12 C 7 1.33 1 124.4 2 17.9 > INTZM 13 H 9 1.09 2 107.3 1 67.0 > INTZM 14 H 9 1.09 2 106.8 1 -173.6 > INTZM 15 H 9 1.09 2 109.0 1 -52.5 > INTZM 16 H 10 1.09 2 106.7 1 172.9 > INTZM 17 H 10 1.09 2 107.3 1 -67.7 > INTZM 18 H 10 1.09 2 109.1 1 51.8 > INTZM 19 H 12 1.08 7 124.3 1 3.0 > INTZM 20 N 12 1.33 7 111.9 1 -176.6 > INTZM 21 H 20 1.01 12 124.4 7 179.5 > INTZM 22 C 11 1.38 7 110.6 1 176.4 > INTZM 23 N 11 1.35 7 129.1 1 -3.9 > INTZM 24 H 23 1.02 11 119.0 7 -5.5 > INTZM 25 C 22 1.41 11 119.6 7 -179.8 > INTZM 26 C 23 1.34 11 117.5 7 -179.9 > INTZM 27 N 25 1.32 22 123.2 11 179.8 > INTZM 28 N 25 1.35 22 117.1 11 -0.2 > INTZM 29 H 26 1.08 23 116.0 11 179.3 > INTZM 30 H 27 1.01 25 117.9 22 2.3 > INTZM 31 H 27 1.01 25 117.9 22 177.7 > END^M > > After I run EHT, I get the following error message: > "Integer FORMAT can't read field starting at column 13 in this line: > INTZM 2 S FV1 > > Stop - Program terminated. " > > Can anybody see what is wrong in the input? > > Thank you very much, > > Marketa Munzarova > marketa#chemi.muni.cz > Masaryk University, Brno, Czech Republic> > > -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --20cf307f30f8ed319404d4661f79 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Users,
Could you please tell me how can I run C.A.C.A.O program in = windows7 32 bit?
If any one have C.A.C.A.O windows7-32 bit version could= you please send me.

Many thanks.

With Best Regards,
Bijan=


On Mon, Jan 28, 2013 at 4:36 PM, Mark ta= L. Munzarov marketa]![chemi.muni.cz <= span dir=3D"ltr"><owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Mark =A0ta L. Munzarov =A0" [marketa-$-chemi.muni.cz]
Dear CCL members,

I am trying to run an Extended Hueckel Calculation in the program C.A.C.A.O= using dosbox under free bsd. I have the following input:

TITL calculation of MOs for IrS complex with Ir_S bond 2.13 A ^M
KEYW EL CM NC WF RO^M
FV1 2.31 2.32 2.33 2.34 2.35 2.36 2.37 2.38
ORIG IR
INTZM 2 S =A0 FV1
INTZM 3 Cl 1 2.37 2 93.4
INTZM 4 Cl 1 2.36 2 91.1 =A03 90.7
INTZM 5 Cl 1 2.36 2 93.2 =A03 -178.9
INTZM 6 Cl 1 2.37 2 93.6 =A03 -89.0
INTZM 7 N =A01 2.14 2 178.4 3 108.9
INTZM 8 O =A02 1.47 1 118.6 3 88.7
INTZM 9 C =A02 1.78 1 111.7 3 -36.1
INTZM 10 C =A02 1.78 1 111.8 3 -146.4
INTZM 11 C =A07 1.35 1 130.4 2 -158.4
INTZM 12 C =A07 1.33 1 124.4 2 17.9
INTZM 13 H =A09 1.09 2 107.3 1 67.0
INTZM 14 H =A09 1.09 2 106.8 1 -173.6
INTZM 15 H =A09 1.09 2 109.0 1 -52.5
INTZM 16 H 10 1.09 2 106.7 1 172.9
INTZM 17 H 10 1.09 2 107.3 1 -67.7
INTZM 18 H 10 1.09 2 109.1 1 51.8
INTZM 19 H 12 1.08 7 124.3 1 3.0
INTZM 20 N 12 1.33 7 111.9 1 -176.6
INTZM 21 H 20 1.01 12 124.4 7 179.5
INTZM 22 C 11 1.38 7 110.6 1 176.4
INTZM 23 N 11 1.35 7 129.1 1 -3.9
INTZM 24 H 23 1.02 11 119.0 7 -5.5
INTZM 25 C 22 1.41 11 119.6 7 -179.8
INTZM 26 C 23 1.34 11 117.5 7 -179.9
INTZM 27 N 25 1.32 22 123.2 11 179.8
INTZM 28 N 25 1.35 22 117.1 11 -0.2
INTZM 29 H 26 1.08 23 116.0 11 179.3
INTZM 30 H 27 1.01 25 117.9 22 2.3
INTZM 31 H 27 1.01 25 117.9 22 177.7
END^M

After I run EHT, I get the following error message:
"Integer FORMAT can't read field starting at column 13 in this lin= e:
INTZM 2 S =A0 FV1

Stop - Program terminated. "

Can anybody see what is wrong in the input?

Thank you very much,

Marketa Munzarova
marketa#chemi.muni.cz
Masaryk University, Brno, Czech Republic



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--
"There are no such electron= -deficient compounds,
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle
<= font color=3D"#000099"> =A0
Bijan Mondal
Resea= rch Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai
--20cf307f30f8ed319404d4661f79--