From chemistry-request- at -ccl.net Thu Nov 6 15:08:16 2003 Received: from cornell.edu (cornell.edu [132.236.56.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA6K7jVc018407 for ; Thu, 6 Nov 2003 15:07:45 -0500 Received: from cwlaptop (syr-24-169-77-71.twcny.rr.com [24.169.77.71]) by cornell.edu (8.9.3p2/8.9.3) with SMTP id PAA15830 for ; Thu, 6 Nov 2003 15:07:45 -0500 (EST) Message-ID: <000801c3a4cb$88d4ce30$0701a8c0 ^%at%^ cwlaptop> From: "Connie Chang" To: Subject: CCL: Gaussian03 DFT Freq error Date: Thu, 6 Nov 2003 20:07:36 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0005_01C3A4A1.9F7CEC00" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 X-Spam-Status: No, hits=2.8 required=7.0 tests=DATE_IN_FUTURE_03_06,FROM_ENDS_IN_NUMS,HTML_40_50, HTML_MESSAGE version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_0005_01C3A4A1.9F7CEC00 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi : I am using Gaussian03 for a 72 atom molecule, DFT with this route #BLYP 6-21G SCF=3D(MaxCyc=3D2000) Opt Freq Test The optimization completed, but the frequency job ends early with this = error: What does the error mean and how can I correct it? Requested convergence on RMS density matrix=3D1.00D-08 within2000 = cycles. Requested convergence on MAX density matrix=3D1.00D-06. Requested convergence on energy=3D1.00D-06. No special actions if energy rises. SCF Done: E(RB-LYP) =3D -2739.18562154 A.U. after 1 cycles Convg =3D 0.6724D-09 -V/T =3D 2.0052 S**2 =3D 0.0000 Range of M.O.s used for correlation: 1 648 NBasis=3D 648 NAE=3D 216 NBE=3D 216 NFC=3D 0 NFV=3D 0 NROrb=3D 648 NOA=3D 216 NOB=3D 216 NVA=3D 432 NVB=3D 432 **** Warning!!: The smallest alpha delta epsilon is 0.22458850D-01 Write error in NtrExt1 THanks, COnnie ------=_NextPart_000_0005_01C3A4A1.9F7CEC00 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi :

I am using Gaussian03 for a 72 atom = molecule, DFT=20 with this route

#BLYP 6-21G SCF=3D(MaxCyc=3D2000) Opt = Freq=20 Test

The optimization completed, but the = frequency job=20 ends early with this error:

What does the error mean and how can I = correct=20 it?

Requested convergence on RMS = density=20 matrix=3D1.00D-08 within2000 cycles.
Requested convergence on = MAX density=20 matrix=3D1.00D-06.
Requested convergence=20 on            = ;=20 energy=3D1.00D-06.
No special actions if energy = rises.
SCF=20 Done: E(RB-LYP) =3D -2739.18562154     = A.U.=20 after    1=20 cycles
          &nb= sp; =20 Convg =3D   =20 0.6724D-09          &nb= sp; =20 -V/T =3D =20 2.0052
          &nb= sp; =20 S**2   =3D   0.0000
Range of M.O.s used for = correlation:     1  =20 648
NBasis=3D   648 NAE=3D   216 = NBE=3D   216=20 NFC=3D     0 NFV=3D    =20 0
NROrb=3D    648 NOA=3D   216 = NOB=3D  =20 216 NVA=3D   432 NVB=3D   432

**** Warning!!: The smallest = alpha delta=20 epsilon is 0.22458850D-01

Write error in = NtrExt1

THanks,

COnnie

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