From owner-chemistry %-% at %-% ccl.net Sat Nov 19 23:28:01 2005 From: "don bunk bunk82 ~ newpaltz.edu" To: CCL Subject: CCL:G: [Fwd: W:Error with Frequency calculation when using genECP] Message-Id: <-30010-051119175236-31452-0mjyulirf3Zh8W4yEwMbzA###server.ccl.net> X-Original-From: "don bunk" Content-Type: multipart/mixed; boundary="_===28742318====newpaltz.edu===_" Date: Sat, 19 Nov 2005 16:52:17 -0500 MIME-Version: 1.0 Sent to CCL by: "don bunk" [bunk82]-[newpaltz.edu] This is a multi-part MIME message --_===28742318====newpaltz.edu===_ Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit --- the forwarded message follows --- --_===28742318====newpaltz.edu===_ Content-Type: message/rfc822 X-ExtScanner: Niversoft's Find_Attachments Return-Path: Received: from rivendell.newpaltz.edu ([137.140.1.118] verified) by newpaltz.edu (CommuniGate Pro SMTP 4.3.9) with ESMTP id 28742056 for bunk82^_^newpaltz.edu; Sat, 19 Nov 2005 16:41:19 -0500 Received: from rivendell.newpaltz.edu (localhost.localdomain [127.0.0.1]) by localhost (Postfix) with SMTP id 719CAC38A for ; Sat, 19 Nov 2005 16:41:18 -0500 (EST) Received: from server.ccl.net (server.ccl.net [66.93.212.15]) by rivendell.newpaltz.edu (Postfix) with ESMTP id 0AA32CF83 for ; Sat, 19 Nov 2005 16:41:13 -0500 (EST) Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id jAJLf7ci019859 for ; Sat, 19 Nov 2005 16:41:07 -0500 Received: from 66.93.212.3 (SquirrelMail authenticated user ccl) by server.ccl.net with HTTP; Sat, 19 Nov 2005 16:41:07 -0500 (EST) Message-ID: <58303.66.93.212.3.1132436467.squirrel^_^server.ccl.net> Date: Sat, 19 Nov 2005 16:41:07 -0500 (EST) Subject: [Fwd: W:Error with Frequency calculation when using genECP] > From: "Computational Chemistry List" To: "Don Bunk" Reply-To: ccl^_^ccl.net User-Agent: SquirrelMail/1.4.6 [CVS]-0.cvs20050812.1.fc3 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 X-Priority: 3 (Normal) Importance: Normal X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net X-PMX-Version: 5.1.0.207369, Antispam-Engine: 2.1.0.0, Antispam-Data: 2005.11.19.25 X-PerlMx-Spam: Gauge=X, Probability=10%, Report='PRIORITY_NO_NAME 0.716, __CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __HAS_X_PRIORITY 0, __MIME_TEXT_ONLY 0, __MIME_VERSION 0, __SANE_MSGID 0, __STOCK_CRUFT 0, __USER_AGENT 0' Content-Transfer-Encoding: quoted-printable Your message was not distributed to CCL Subscribers. To send message to CCL subscribers you need to address it to chemistry^_^ccl.net or choose Subscribers on the CCL Web Mailing form. Jan ---------------------------- Original Message ---------------------------= - Subject: W:Error with Frequency calculation when using genECP > From: "Don Bunk" Date: Sat, November 19, 2005 4:36 pm To: chemistry-request^_^ccl.net -------------------------------------------------------------------------= - Hey- I'm trying to run a 3-stage job with two optimizations, one with, one wit= h out opt=3DZ-Matrix, and the third stage is a frequency calculation. It ge= ts hung upon the Effective core potentials on the frequency calculation though. Any ideas? My input file is as follows: %chk=3Dhist_CdSH3.chk %rwf=3D/scratch/hist_CdSH3.rwf %int=3D/scratch/hist_CdSH3.int %d2e=3D/scratch/hist_CdSH3.d2e %nproc=3D2 %mem=3D2gb hf/genECP Opt=3D(NoEigen,Z-matrix,Maxcycle=3D999) Hist-CdSH3 hf Opt w/zm -2 1 Cd1 S2 1 R2 H3 2 R3 1 A3 S4 1 R4 2 A4 3 D4 H5 4 R5 1 A5 2 D5 S6 1 R6 2 A6 4 D6 H7 6 R7 1 A7 4 D7 N8 1 R8 2 A8 4 D8 C9 8 R9 1 A9 4 D9 C10 8 R10 1 A10 9 D10 N11 10 R11 8 A11 9 D11 C12 11 R12 10 A12 8 D12 H13 10 R13 11 A13 8 D13 H14 12 R14 11 A14 9 D14 C15 9 R15 8 A15 12 D15 H16 15 R16 9 A16 8 D16 H17 15 R17 9 A17 16 D17 C18 15 R18 9 A18 16 D18 H19 18 R19 15 A19 16 D19 N20 18 R20 15 A20 19 D20 C21 18 R21 15 A21 19 D21 H22 20 R22 18 A22 19 D22 H23 20 R23 18 A23 22 D23 O24 21 R24 18 A24 19 D24 O25 21 R25 18 A25 24 D25 H26 25 R26 21 A26 24 D26 Variables: R2=3D2.65768 R3=3D1.33454 R4=3D2.65770 R5=3D1.33454 R6=3D2.65767 R7=3D1.33454 R8=3D2.65771 R9=3D1.37591 R10=3D1.35137 R11=3D1.28719 R12=3D1.37209 R13=3D1.07087 R14=3D1.07107 R15=3D1.49560 R16=3D1.08480 R17=3D1.08422 R18=3D1.54307 R19=3D1.08579 R20=3D1.45391 R21=3D1.52926 R22=3D1.00205 R23=3D1.00184 R24=3D1.18563 R25=3D1.31873 R26=3D0.95650 A3=3D96.379 A4=3D105.494 A5=3D96.386 A6=3D105.516 A7=3D96.384 A8=3D117.734 A9=3D126.590 A10=3D126.197 A11=3D112.194 A12=3D105.200 A13=3D125.656 A14=3D121.331 A15=3D123.158 A16=3D108.601 A17=3D110.562 A18=3D113.316 A19=3D108.766 A20=3D110.626 A21=3D107.868 A22=3D111.477 A23=3D111.181 A24=3D107.661 A25=3D117.018 A26=3D108.496 D4=3D159.635 D5=3D-34.094 D6=3D-125.331 D7=3D83.145 D8=3D117.340 D9=3D20.308 D10=3D180. D11=3D0.531 D12=3D-.0388 D13=3D-179.993 D14=3D-179.117 D15=3D-178.898 D16=3D-165.610 D17=3D117.345 D18=3D-121.060 D19=3D-179.715 D20=3D124.820 D21=3D-114.463 D22=3D-33.512 D23=3D119.582 D24=3D-40.216 D25=3D-177.862 D26=3D178.644 C H O N S 0 6-31g* **** Cd 0 lanl2dz **** Cd 0 lanl2 --Link1-- %chk=3Dhist_CdSH3.chk %rwf=3D/scratch/hist_CdSH3.rwf %int=3D/scratch/hist_CdSH3.int %d2e=3D/scratch/hist_CdSH3.d2e %nproc=3D2 %mem=3D2gb hf/genECP Geom=3DCheck Opt=3D(NoEigen,MaxCycle=3D999) hist_Cd3 Optimization w/o ZM -2 1 C H O N S 0 6-31g* **** Cd 0 lanl2dz **** Cd 0 lanl2 --Link1-- %chk=3Dhist_CdSH3.chk %rwf=3D/scratch/hist_CdSH3.rwf %int=3D/scratch/hist_CdSH3.int %d2e=3D/scratch/hist_CdSH3.d2e %nproc=3D2 %mem=3D2gb hf/genECP Geom=3DCheck Freq hist_Cd3 freq -2 1 C H O N S 0 6-31g* **** Cd 0 lanl2dz **** Cd 0 lanl2 The job runs throught the first two opt's but then gives the following error on the frequency calculation: Rotational constants (GHZ): 0.4211850 0.2154773 0.1858423 General basis read from cards: (5D, 7F) =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D Pseudopotential Parameters =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D Center Atomic Valence Angular Power = =20 Coordinates Number Number Electrons Momentum of R Exponent = =20 Coefficient X Y Z =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D EOF while reading ECP pointer card. Error termination via Lnk1e in /home/local/bin/gaussian/g03/l301.exe at Sat Nov 12 18:19:20 2005. Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds. File lengths (MBytes): RWF=3D 56 Int=3D 0 D2E=3D 0 Chk=3D= 23 Scr=3D I don't understand it as the input for freq ECP is the exact same as the input for the other opt's that have no problem as far as I can tell. Any help would be greatly appreciated. Thanks. Cheers, Don Bunk bunk82^_^newpaltz.edu --=20 Computational Chemistry List Attn. Jan K. Labanowski Columbus, OH 43221 http://www.ccl.net E-mail: chemistry-request^_^ccl.net or ccl^_^ccl.net --_===28742318====newpaltz.edu===_--