From owner-chemistry@ccl.net Sat Nov 19 07:22:00 2005 From: "Rick Muller rmuller#,#sandia.gov" To: CCL Subject: CCL: Computation of density gradients on Lebedev grids Message-Id: <-30002-051119071611-7968-htAEnkSeTC6LrSGHsG67Mw : server.ccl.net> X-Original-From: "Rick Muller" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; delsp=yes; format=flowed Date: Sat, 19 Nov 2005 05:15:49 -0700 MIME-Version: 1.0 Sent to CCL by: "Rick Muller" [rmuller=sandia.gov] Can anyone point me to a reference for the calculation of density gradients on Lebedev grids? I suspect that one computes the multipole moments of the density and gets the gradients from there, but I haven't actually ever found a reference for this, and would be interested in seeing one. Thanks in advance, Rick Rick Muller rmuller:_:sandia.gov From owner-chemistry@ccl.net Sat Nov 19 08:33:00 2005 From: "Eugen Leitl eugen_-_leitl.org" To: CCL Subject: CCL: [lindahl|-|pathscale.com: [Beowulf] Real application benchmarks] Message-Id: <-30003-051119082717-12047-glman8dIkd7LEsX9vpVaCw|-|server.ccl.net> X-Original-From: Eugen Leitl Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sat, 19 Nov 2005 14:27:03 +0100 Mime-Version: 1.0 Sent to CCL by: Eugen Leitl [eugen^_^leitl.org] ----- Forwarded message from Greg Lindahl ----- > From: Greg Lindahl Date: Fri, 18 Nov 2005 17:27:57 -0800 To: Beowulf List Subject: [Beowulf] Real application benchmarks User-Agent: Mutt/1.4.1i We've recently scoured the net to find real applications with results for modern cpus and interconnects, and run some comparisons. The resulting whitepaper is the 2nd one on this page: http://pathscale.com/whitepapers.html Applications include: WRF, NAMD, Amber8, LS-Dyna, NWChem, and Gromacs. I'd love to hear about other applications with published results out to 512 cpus(cores). -- greg _______________________________________________ Beowulf mailing list, Beowulf^-^beowulf.org To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf ----- End forwarded message ----- -- Eugen* Leitl leitl ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE From owner-chemistry@ccl.net Sat Nov 19 14:16:00 2005 From: "Telkuni Tsuru telkuni(_)venus.dti.ne.jp" To: CCL Subject: CCL: Interpretation of Excited States Message-Id: <-30004-051119125507-23957-vgUmwcAApIXqHnRg+sWexA .. server.ccl.net> X-Original-From: "Telkuni Tsuru" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-2022-jp" Date: Sun, 20 Nov 2005 02:55:01 +0900 MIME-Version: 1.0 Sent to CCL by: "Telkuni Tsuru" [telkuni#%#venus.dti.ne.jp] Hello, CCLers. I like to know correct interpretation of excited states description with following example(TDDFT result of Gaussain98W) and have two question. Excited State 7: Singlet-E1G 9.6919 eV 127.92 nm f=0.0000 . . . . . . . . 11 -> 30 -0.00740 12 -> 42 0.00110 13 -> 22 -0.02923 13 -> 47 0.00297 . . . . . . . . ** This is the example. You don't have to mind wave-length. ** Question1) Symmetry of orbital No.12 is A1G. Can electron excite gerade representation to gerade representation? (A1G to E1G ?) Question2) Each value of right side of orbital number is wave-function coefficients. Does the plus/minus sign of these coefficients have any quantum meaning for excitaion? If one should pay attention to plus values, "13 -> 47 0.00297" is the most effective component of these four relation? Or, when one takes absolute value, "13 -> 22 -0.02923" is the most effective component? Any responses I'll appreciate. I will summarize them and upload to this ML. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru telkuni:venus.dti.ne.jp Bunshi Gijyutu From owner-chemistry@ccl.net Sat Nov 19 16:35:01 2005 From: "Joaquin Barroso Flores joaco_barroso[A]yahoo.com" To: CCL Subject: CCL: PES scan of biphenyl Message-Id: <-30005-051119161712-14170-wwp8ngrHlYsoWuc4MhYpEw..server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-552719696-1132431420=:66845" Date: Sat, 19 Nov 2005 14:17:00 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso++yahoo.com] --0-552719696-1132431420=:66845 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi In order to have the entire phenyl group rotating around the C-C bond you have to leave a blank line after the internal coordinates and then type the following lines: * #C1 #C2 * #C0 #C1 #C2 #C3 and then another blank line. #Ci reffers to the numbers of the C atoms in your internal coordinate system. The first line is defining all the dihedral angles around the C-C bond in the bridge, and the second is just one of them, all the remaining ones will respond according to this one. Hope this might help Best regards Joaquin Barroso-Flores PS you are using opt=modredundant, aren't you? "Xu Wang xwang6 . uky.edu" escribió: Sent to CCL by: "Xu Wang" [xwang6.:.uky.edu] I have a question about the potential energy surface scan for biphenyl (C12H10) about the dihedral angle between the two phenyl rings. The purpose of this calculation is to find out the rotational barrier of two phenyl rings. However, it seems that instead of twisting the entire phenyl group, only a single carbon and hydrogen atom move as I do the scan. I know some researchers have done this kind of work before. I wonder if anyone of you knows how to work this out. PS, I was using Gaussview 3.09 to build up the input file. Thanks!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-552719696-1132431420=:66845 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi
In order to have the entire phenyl group rotating around the C-C bond you have to leave a blank line after the internal coordinates and then type the following lines:

* #C1 #C2 *
#C0 #C1 #C2 #C3
 
and then another blank line. #Ci reffers to the numbers of the C atoms in your internal coordinate system. The first line is defining all the dihedral angles around the C-C bond in the bridge, and the second is just one of them, all the remaining ones will respond according to this one.
 
Hope this might help
 
Best regards
 
Joaquin Barroso-Flores
 
PS you are using opt=modredundant, aren't you?

"Xu Wang xwang6 . uky.edu" <owner-chemistry]*[ccl.net> escribió:
Sent to CCL by: "Xu Wang" [xwang6.:.uky.edu]
I have a question about the potential energy surface scan for biphenyl (C12H10) about the dihedral angle between the two phenyl rings. The purpose of this calculation is to find out the rotational barrier of two phenyl rings. However, it seems that instead of twisting the entire phenyl group, only a single carbon and hydrogen atom move as I do the scan. I know some researchers have done this kind of work before. I wonder if anyone of you knows how to work this out. PS, I was using Gaussview 3.09 to build up the input file. Thanks!


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Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-552719696-1132431420=:66845-- From owner-chemistry@ccl.net Sat Nov 19 17:10:01 2005 From: "Roman Garcia nykros]|[gmail.com" To: CCL Subject: CCL: info about .MOL files needed Message-Id: <-30006-051119121525-21351-TEwDQvSftngtRjyS2Ax74w!A!server.ccl.net> X-Original-From: Roman Garcia Content-Type: multipart/alternative; boundary="----=_Part_15806_31969803.1132417002248" Date: Sat, 19 Nov 2005 13:16:42 -0300 MIME-Version: 1.0 Sent to CCL by: Roman Garcia [nykros|,|gmail.com] ------=_Part_15806_31969803.1132417002248 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, I=B4m new to CCL, sorry if this question has been previously answered, bu= t CCL search capabilities seems to be disabled. I would like to know if anyon= e can help me: I need the specification of .MOL files to build a parser to extract molecule information. Is there a free parser available? Any usefull information will be apreciated. Thank you in advance. Roman Garcia. ------=_Part_15806_31969803.1132417002248 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hi,
 
  I=B4m new to CCL, sorry if this question has been previously an= swered, but CCL search capabilities seems to be disabled. I would= like to know if anyone can help me: I need the specificatio= n of .MOL files to build a parser to extract molecule information. Is there= a free parser available?
  Any usefull information will be apreciated.
 
  Thank you in advance. Roman Garcia.
 
------=_Part_15806_31969803.1132417002248-- From owner-chemistry@ccl.net Sat Nov 19 17:45:01 2005 From: "Yingbin Ge yingbin.ge^gmail.com" To: CCL Subject: CCL: Is CASSCF appropriate for study of PES? Message-Id: <-30007-051119163951-18934-eXeb3Gw0lzi/L5RyWD4DFw*server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary="----=_Part_4657_175608.1132432456569" Date: Sat, 19 Nov 2005 14:34:16 -0600 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge]![gmail.com] ------=_Part_4657_175608.1132432456569 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi CCLers, I am studying the PES of a small molecule and wondering whether CASSCF or CASPT2//CASSCF is an appropriate method for the PES study since these methods are not size consistent. Another downside of using CAS is that there is no good way of choosing virtual orbitals into the active space. Any comments? Thanks a lot! Yingbin ------=_Part_4657_175608.1132432456569 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hi CCLers,
 
I am studying the PES of a small molecule and wondering
whether CASSCF or CASPT2//CASSCF is an appropriate
method for the PES study since these methods are not
size consistent. Another downside of using CAS is that there
is no good way of choosing virtual orbitals into the active space.
 
Any comments?
 
Thanks a lot!
Yingbin
------=_Part_4657_175608.1132432456569-- From owner-chemistry@ccl.net Sat Nov 19 18:19:01 2005 From: "Yingbin Ge yingbin.ge(-)gmail.com" To: CCL Subject: CCL: Is CASSCF appropriate for study of PES? Message-Id: <-30008-051119165925-2548-L6/squ2cTO7JKhqREP/lDA!A!server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary="----=_Part_5037_30475061.1132437557293" Date: Sat, 19 Nov 2005 15:59:17 -0600 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge_+_gmail.com] ------=_Part_5037_30475061.1132437557293 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi CCLers, I am studying the PES of a small molecule and wondering whether CASSCF or CASPT2//CASSCF is an appropriate method for the PES study since these methods are not size consistent thus not good at calculating the dissociation energies accurately. Another downside of using CAS is that there is no easy way of consistently choosing virtual orbitals into the active space for molecules with only sigma bonds and lone pair electrons. Any comments please? Thanks a lot! Yingbin ------=_Part_5037_30475061.1132437557293 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hi CCLers,
 
I am studying the PES of a small molecule and wondering
whether CASSCF or CASPT2//CASSCF is an appropriate
method for the PES study since these methods are not
size consistent thus not good at calculating the dissociation
energies accurately. Another downside of using CAS is that there<= /div>
is no easy way of consistently choosing virtual orbitals into the= active space
for molecules with only sigma bonds and lone pair electrons.
 
Any comments please?
 
Thanks a lot!
Yingbin
 ------=_Part_5037_30475061.1132437557293-- From owner-chemistry@ccl.net Sat Nov 19 22:53:00 2005 From: "Joseph Durant jdurant(-)mdl.com" To: CCL Subject: CCL: info about .MOL files needed Message-Id: <-30009-051119223944-22198-Hiv6vg1RLXV8xhZifM02zg{}server.ccl.net> X-Original-From: Joseph Durant Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 19 Nov 2005 18:42:46 -0800 MIME-Version: 1.0 Sent to CCL by: Joseph Durant [jdurant-*-mdl.com] Hi Roman, The molfile format is described in this document: http://www.mdl.com/solutions/white_papers/ctfile_formats.jsp Note that there are two styles of molfiles, V2000 and V3000; you should be sure that your parser can handle both (V3000 is used to support enhanced stereochemistry and a number of other advanced features). MDL doesn't have a free parser available (direct complaints to the sales reps, not to me). Joe Roman Garcia nykros]|[gmail.com wrote: > Sent to CCL by: Roman Garcia [nykros|,|gmail.com] > ------=_Part_15806_31969803.1132417002248 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Hi, > I=B4m new to CCL, sorry if this question has been previously answered, bu= > t > CCL search capabilities seems to be disabled. I would like to know if anyon= > e > can help me: I need the specification of .MOL files to build a parser to > extract molecule information. Is there a free parser available? > Any usefull information will be apreciated. > Thank you in advance. Roman Garcia. > > ------=_Part_15806_31969803.1132417002248 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > >
Hi,
>
 
>
  I=B4m new to CCL, sorry if this question has been previously an= > swered, but CCL search capabilities seems to be disabled. I would= > like to know if anyone can help me: I need the specificatio= > n of .MOL files to build a parser to extract molecule information. Is there= > a free parser available? >
>
  Any usefull information will be apreciated.
>
 
>
  Thank you in advance. Roman Garcia.
>
 
> > ------=_Part_15806_31969803.1132417002248--> > > -- Joe Durant jdurant-$-mdl.com Elsevier MDL 14600 Catalina Street, San Leandro, CA 94577 voice: (510) 357-2222 x 1331 or (510) 895-1313 FAX: (510) 614-3630 -------------- "In the Neolithic the older you were, the more important you were, and thus logically the dead were the most important of all." Andrew Selkirk From owner-chemistry@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===_--