From owner-chemistry@ccl.net Sat Jun 11 10:36:01 2011 From: "Jinyao Tang jytang1979(!)yahoo.com" To: CCL Subject: CCL:G: gaussian 03 question for qst3/modredundant Message-Id: <-44879-110611065613-12322-VBVu2qo9k81j5OWJ+jl0vw##server.ccl.net> X-Original-From: Jinyao Tang Content-Type: multipart/alternative; boundary="0-1107083961-1307789764=:78380" Date: Sat, 11 Jun 2011 03:56:04 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Jinyao Tang [jytang1979##yahoo.com] --0-1107083961-1307789764=:78380 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL users:=0A=0A=A0I was trying to run transition state search with qs= t3. I wanted to freeze a few =0Aatoms in the geometry. However, it seems th= at Gaussian03 cannot read in the =0Athird modredundant input section for th= e initial guess of transition state. I =0Ahave also modified a Gaussian tes= t job and see the same error message. It always =0Acomplains that "=A0 WANT= ED AN INTEGER AS INPUT.=A0=A0 FOUND A STRING AS INPUT.=0A=A04 F=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=0A= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 =0A=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 =0A=A0 ?=0A"=0A=A0 Here are the test job and the erro= r message in the output file. I have also =0Atried qst2 with only the react= ant and the product sections which works well. I =0Ahave tried to remove th= e third modredundant section but it then asked for "AN =0AINTEGER AS INPUT"= . =0A=0A=A0 =0A=A0 Could you please help me to fix this?=0A=0ATest job inpu= t:=0A~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~=0A%nproc=3D2=0A%mem=3D1GB=0A%chk=3Dte= st4131.chk=0A#p uhf/3-21g opt=3D(modRedundant,qst3)=0A=0AGaussian Test Job = 413:=0APath optimization, Reactant=0A=0A0,2=0AC=0AO 1 R1=0AH 1 R2 2 A2=0AH = 1 R3 2 A3 3 D3=0AH 1 R3 2 A3 3 -D3=0A=0AR1=3D1.48=0AR2=3D1.085=0Ar3=3D1.08= =0AA2=3D110.0=0AA3=3D110.0=0AD3=3D120.0=0A=0A4 F=0A5 F=0A=0AGaussian Test J= ob 413:=0APath optimization, Product=0A=0A0,2=0AC=0AO 1 R1=0AH 1 R2 2 A2=0A= H 1 R3 2 A3 3 D3=0AH 1 R3 2 A3 3 -D3=0A=0AR1=3D1.48=0AR2=3D1.90=0Ar3=3D1.08= =0AA2=3D30.0=0AA3=3D110.0=0AD3=3D120.0=0A=0A4 F=0A5 F=0A=0AGaussian Test Jo= b 413:=0APath optimization, TS=0A=0A0,2=0AC=0AO 1 R1=0AH 1 R2 2 A2=0AH 1 R3= 2 A3 3 D3=0AH 1 R3 2 A3 3 -D3=0A=0AR1=3D1.48=0AR2=3D1.40=0Ar3=3D1.08=0AA2= =3D70.0=0AA3=3D110.0=0AD3=3D120.0=0A=0A4 F=0A5 F=0A~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~=0A~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~=0ATest job output with the error message: the first two sections are re= ad in very =0Awell...=0A=A0------------------------------------------------= --=0A=A0Gaussian Test Job 413: Path optimization, Reactant=0A=A0-----------= ---------------------------------------=0A=A0Symbolic Z-matrix:=0A=A0Charge= =3D=A0 0 Multiplicity =3D 2=0A=A0C=0A=A0O=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R1=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R2=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A2= =0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0= R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0=A0=A0=A0=A0 3=A0=A0=A0 D3=A0=A0= =A0=A0=A0=A0 0=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 1=A0=A0=A0 R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0=A0=A0=A0=A0 3=A0=A0= =A0 -D3=A0=A0=A0=A0=A0 0=0A=A0=A0=A0=A0=A0=A0 Variables:=0A=A0 R1=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.48=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 R2=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.085=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 =0A=A0 r3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 1.08=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 =0A=A0 A2=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 110.=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 A3= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 110.=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 D3=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 120.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0=0A=A0The following ModRedundant in= put section has been read:=0A=A0X=A0=A0=A0 4 F=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0X=A0=A0=A0 5 F=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0-----------------------------------= --------------=0A=A0Gaussian Test Job 413: Path optimization, Product=0A=A0= -------------------------------------------------=0A=A0Symbolic Z-matrix:= =0A=A0Charge =3D=A0 0 Multiplicity =3D 2=0A=A0C=0A=A0O=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R1=0A=A0H=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R2=A0=A0=A0=A0=A0=A0 2= =A0=A0=A0 A2=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 1=A0=A0=A0 R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0=A0=A0=A0=A0 3=A0=A0= =A0 D3=A0=A0=A0=A0=A0=A0 0=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 1=A0=A0=A0 R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0=A0=A0= =A0=A0 3=A0=A0=A0 -D3=A0=A0=A0=A0=A0 0=0A=A0=A0=A0=A0=A0=A0 Variables:=0A= =A0 R1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.48=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 R2=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.9=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 r3=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.08=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 A2=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 30.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 =0A=A0 A3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 110.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = =0A=A0 D3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 120.=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0=0A=A0The f= ollowing ModRedundant input section has been read:=0A=A0X=A0=A0=A0 4 F=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0X=A0=A0=A0 5 F= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0-----------= ---------------------------------=0A=A0Gaussian Test Job 413: Path optimiza= tion, TS=0A=A0--------------------------------------------=0A=A0Symbolic Z-= matrix:=0A=A0Charge =3D=A0 0 Multiplicity =3D 2=0A=A0C=0A=A0O=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R1=0A=A0H=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R2=A0=A0=A0=A0= =A0=A0 2=A0=A0=A0 A2=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 1=A0=A0=A0 R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0=A0=A0=A0=A0 3= =A0=A0=A0 D3=A0=A0=A0=A0=A0=A0 0=0A=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0 R3=A0=A0=A0=A0=A0=A0 2=A0=A0=A0 A3=A0=A0= =A0=A0=A0=A0 3=A0=A0=A0 -D3=A0=A0=A0=A0=A0 0=0A=A0=A0=A0=A0=A0=A0 Variables= :=0A=A0 R1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.48=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 R2=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.4=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 r3=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.08=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 A2=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 70.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 =0A=A0 A3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 110.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 =0A=A0 D3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 120.=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0=0A=A0 W= ANTED AN INTEGER AS INPUT.=0A=A0 FOUND A STRING AS INPUT.=0A=A04 F=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A= =0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 =0A=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =0A=0A=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0 =0A=A0 ?=0A=A0Error termination via Lnk1e in /shar= e/apps/gaussian/g03/l101.exe at Sat Jun 11 =0A03:03:56 2011.=0A~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~=0A= =0A=0A=A0 Here is some information from Gaussian 03 manual which is not so = helpful...=0AThis method is requested with the QST2 and QST3 options. QST2 = requires two =0Amolecule specifications, for the reactants and products, as= its input, while =0AQST3 requires three molecule specifications: the react= ants, the products, and an =0Ainitial structure for the transition state, i= n that order. The order of the =0Aatoms must be identical within all molecu= le specifications. =0A=0AThe QST3 option allows you to specify a better ini= tial structure for the =0Atransition state. It requires the two title and m= olecule specification sections =0Afor the reactants and products as for QST= 2 and also additional, third title and =0Amolecule specification sections f= or the initial transition state geometry (along =0Awith the usual blank lin= e separators), as well as three corresponding =0Amodifications to the redun= dant internal coordinates if the ModRedundant option =0Ais specified. The p= rogram will then locate the transition structure connecting =0Athe reactant= s and products closest to the specified initial geometry.=0AModRedundant=0A= Add, delete or modify redundant internal coordinate definitions (including = scan =0Aand constraint information). This option requires a separate input = section =0Afollowing the geometry specification. When used in conjunction w= ith QST2 or =0AQST3, a ModRedundant input section must follow each geometry= specification.=0A=0A=A0 Thank you very much for your time and help!=0A --0-1107083961-1307789764=:78380 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL users:
=0A
 
=0A
 = ;I was trying to run transition state search with qst3. I wanted to freeze = a few atoms in the geometry. However, it seems that Gaussian03 cannot read = in the third modredundant input section for the initial guess of transition= state. I have also modified a Gaussian test job and see the same error mes= sage. It always complains that "  WANTED AN INTEGER AS INPUT. &nb= sp; FOUND A STRING AS INPUT.
 4 F     &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;       
           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;     
           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;     
      = ;          
  ?<= BR>"
=0A
  Here are the test job and the error message in the= output file. I have also tried qst2 with only the reactant and the product= sections which works well. I have tried to remove the third modredundant s= ection but it then asked for "AN INTEGER AS INPUT".
 
  C= ould you please help me to fix this?
=0A

Test job input:
~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
%nproc=3D2
%mem=3D1GB
%chk=3Dtest41= 31.chk
#p uhf/3-21g opt=3D(modRedundant,qst3)
=0A
 
= =0A
Gaussian Test Job 413:
Path optimization, Reactant
=0A
=  
=0A
0,2
C
O 1 R1
H 1 R2 2 A2
H 1 R3 2 A3 3 D3H 1 R3 2 A3 3 -D3
=0A
 
=0A
R1=3D1.48
R2=3D1.08= 5
r3=3D1.08
A2=3D110.0
A3=3D110.0
D3=3D120.0
=0A
 = ;
=0A
4 F
5 F
=0A
 
=0A
Gaussian Test Jo= b 413:
Path optimization, Product
=0A
 
=0A
0,2C
O 1 R1
H 1 R2 2 A2
H 1 R3 2 A3 3 D3
H 1 R3 2 A3 3 -D3
= =0A
 
=0A
R1=3D1.48
R2=3D1.90
r3=3D1.08
A2=3D30.= 0
A3=3D110.0
D3=3D120.0
=0A
 
=0A
4 F
5 F=0A
 
=0A
Gaussian Test Job 413:
Path optimization= , TS
=0A
 
=0A
0,2
C
O 1 R1
H 1 R2 2 A2
= H 1 R3 2 A3 3 D3
H 1 R3 2 A3 3 -D3
=0A
 
=0A
R1= =3D1.48
R2=3D1.40
r3=3D1.08
A2=3D70.0
A3=3D110.0
D3=3D120.0<= /DIV>=0A
 
=0A
4 F
5 F
=0A
~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~
Test job output with the error message: the first two section= s are read in very well...
 ---------------------------------------= -----------
 Gaussian Test Job 413: Path optimization, Reactant
=  --------------------------------------------------
 Symbolic = Z-matrix:
 Charge =3D  0 Multiplicity =3D 2
 C
&nbs= p;O            =         1    R1
 = H            &n= bsp;       1    R2  =      2    A2
 H   = ;            &n= bsp;    1    R3       2    A3  &= nbsp;    3    D3     = ;  0
 H         &= nbsp;          1  &n= bsp; R3       2    A3 &nb= sp;     3    -D3    =   0
       Variables:
  R1&nb= sp;            =        1.48     &nbs= p;            &= nbsp; 
  R2        &n= bsp;           1.085           &nb= sp;       
  r3  &nbs= p;            &= nbsp;    1.08        = ;             <= BR>  A2          &nb= sp;       110.     &= nbsp;           &nbs= p;    
  A3      = ;            110.&nb= sp;            =          
  D3            =       120.      &nbs= p;            &= nbsp;  
 
 The following ModRedundant input sect= ion has been read:
 X    4 F    =             &nb= sp;            =             &nb= sp;            =             &nb= sp;  
 X    5 F            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;      
 -----------------------= --------------------------
 Gaussian Test Job 413: Path optimizatio= n, Product
 -------------------------------------------------
&n= bsp;Symbolic Z-matrix:
 Charge =3D  0 Multiplicity =3D 2
&n= bsp;C
 O          = ;          1   = R1
 H          &= nbsp;         1    R2       2  &n= bsp; A2
 H         &nb= sp;          1  &nbs= p; R3       2    A3  = ;     3    D3    &nb= sp;  0
 H         = ;           1  =   R3       2    A3 &= nbsp;     3    -D3   &nbs= p;  0
       Variables:
  R1&= nbsp;           &nbs= p;       1.48           &nbs= p;        
  R2  = ;            &n= bsp;     1.9       &= nbsp;           &nbs= p; 
  r3         = ;           1.08 &nb= sp;            =       
  A2    &= nbsp;           &nbs= p;  30.          &nb= sp;           
&= nbsp; A3            =       110.      &nbs= p;            &= nbsp;  
  D3       &n= bsp;          120.  =             &nb= sp;       
 
 The follo= wing ModRedundant input section has been read:
 X   = 4 F            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;      
 X    5 F=             &nb= sp;            =             &nb= sp;            =             &nb= sp;      
 -------------------------= -------------------
 Gaussian Test Job 413: Path optimization, TS
 --------------------------------------------
=  Symbolic Z-matrix:
 Charge =3D  0 Multiplicity =3D 2
=  C
 O         &nb= sp;          1  &nbs= p; R1
 H          = ;          1   = R2       2    A2
 H&n= bsp;            = ;       1    R3  &nb= sp;    2    A3     &= nbsp; 3    D3       0
 = ;H            &= nbsp;       1    R3       2    A3  &= nbsp;    3    -D3    &nbs= p; 0
       Variables:
  R1 &= nbsp;           &nbs= p;      1.48      &n= bsp;            = ; 
  R2         =            1.4  = ;            &n= bsp;      
  r3   &nb= sp;            =     1.08        &nbs= p;           
  A2          &= nbsp;        70.    =             &nb= sp;     
  A3    &nbs= p;             = 110.            = ;          
  D3=             &nb= sp;     120.       &= nbsp;           &nbs= p;  
 
  WANTED AN INTEGER AS INPUT.
  F= OUND A STRING AS INPUT.
 4 F            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p; 
          &n= bsp;            = ;            &n= bsp;            = ;            &n= bsp;            = ;       
           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;     
      = ;          
  ?<= BR> Error termination via Lnk1e in /share/apps/gaussian/g03/l101.exe a= t Sat Jun 11 03:03:56 2011.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
=0A

  Here is som= e information from Gaussian 03 manual which is not so helpful...
=0AThis method is requested with the QST2 and QST3 options. QST2 requires t= wo molecule specifications, for the reactants and products, as its input, w= hile QST3 requires three molecule specifications: the reactants, the produc= ts, and an initial structure for the transition state, in that order. The o= rder of the atoms must be identical within all molecule specifications. =0A
The QST3 option allows you to specify a better initial structure= for the transition state. It requires the two title and molecule specifica= tion sections for the reactants and products as for QST2 and also additiona= l, third title and molecule specification sections for the initial transiti= on state geometry (along with the usual blank line separators), as well as = three corresponding modifications to the redundant internal coordinates if = the ModRedundant option is specified. The program will then locate the tran= sition structure connecting the reactants and products closest to the speci= fied initial geometry.
=0A
ModRedundant
Add, delete or modify r= edundant internal coordinate definitions (including scan and constraint inf= ormation). This option requires a separate input section following the geom= etry specification. When used in conjunction with QST2 or QST3, a ModRedund= ant input section must follow each geometry specification.
=0A
&nb= sp;
=0A
  Thank you very much for your time and help!
--0-1107083961-1307789764=:78380-- From owner-chemistry@ccl.net Sat Jun 11 21:26:00 2011 From: "vel murugan murugan4chemistry..gmail.com" To: CCL Subject: CCL:G: gaussian 03 question for qst3/modredundant Message-Id: <-44880-110611163350-26042-uQ89lm/TZIL0Re3zj6u2pg:server.ccl.net> X-Original-From: vel murugan Content-Type: multipart/alternative; boundary=90e6ba1eeed42e17d304a5759a9c Date: Sun, 12 Jun 2011 02:03:43 +0530 MIME-Version: 1.0 Sent to CCL by: vel murugan [murugan4chemistry++gmail.com] --90e6ba1eeed42e17d304a5759a9c Content-Type: text/plain; charset=ISO-8859-1 *Dear Jinyo Tang, You are planing to predict the H transfer TS. i think for this case no need freeze the atom. So better you use the following keyword to predict the TS. It will work. I have tried and got TS for this case. Here is the input %nproc=2 %mem=1GB %chk=test4131.chk #p opt=(calcfc,qst3) freq uhf/3-21g Gaussian Test Job 413:Path optimization, Reactant 0 2 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 H 1 B4 2 A3 3 D2 * * B1 1.48000000 B2 1.08500000 B3 1.08000000 B4 1.08000000 A1 110.00000000 A2 110.00000000 A3 110.00000000 D1 120.00000000 D2 -120.00000000 Gaussian Test Job 413:Path optimization, Product 0 2 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 H 1 B4 2 A3 3 D2 B1 1.48000000 B2 1.90000000 B3 1.08000000 B4 1.08000000 A1 30.00000000 A2 110.00000000 A3 110.00000000 D1 120.00000000 D2 -120.00000000 Gaussian Test Job 413:Path optimization, TS* * 0 2 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 H 1 B4 2 A3 3 D2 B1 1.48000000 B2 1.40000000 B3 1.08000000 B4 1.08000000 A1 70.00000000 A2 110.00000000 A3 110.00000000 D1 120.00000000 D2 -120.00000000 All the best* *With Regards,* *VELMURUGAN G* On Sat, Jun 11, 2011 at 4:26 PM, Jinyao Tang jytang1979(!)yahoo.com < owner-chemistry(~)ccl.net> wrote: > Dear CCL users: > > I was trying to run transition state search with qst3. I wanted to freeze > a few atoms in the geometry. However, it seems that Gaussian03 cannot read > in the third modredundant input section for the initial guess of transition > state. I have also modified a Gaussian test job and see the same error > message. It always complains that " WANTED AN INTEGER AS INPUT. FOUND A > STRING AS INPUT. > 4 > F > > > > > > > ? > " > Here are the test job and the error message in the output file. I have > also tried qst2 with only the reactant and the product sections which works > well. I have tried to remove the third modredundant section but it then > asked for "AN INTEGER AS INPUT". > > Could you please help me to fix this? > > Test job input: > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > %nproc=2 > %mem=1GB > %chk=test4131.chk > #p uhf/3-21g opt=(modRedundant,qst3) > > Gaussian Test Job 413: > Path optimization, Reactant > > 0,2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 > H 1 R3 2 A3 3 -D3 > > R1=1.48 > R2=1.085 > r3=1.08 > A2=110.0 > A3=110.0 > D3=120.0 > > 4 F > 5 F > > Gaussian Test Job 413: > Path optimization, Product > > 0,2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 > H 1 R3 2 A3 3 -D3 > > R1=1.48 > R2=1.90 > r3=1.08 > A2=30.0 > A3=110.0 > D3=120.0 > > 4 F > 5 F > > Gaussian Test Job 413: > Path optimization, TS > > 0,2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 > H 1 R3 2 A3 3 -D3 > > R1=1.48 > R2=1.40 > r3=1.08 > A2=70.0 > A3=110.0 > D3=120.0 > > 4 F > 5 F > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Test job output with the error message: the first two sections are read in > very well... > -------------------------------------------------- > Gaussian Test Job 413: Path optimization, Reactant > -------------------------------------------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 0 > H 1 R3 2 A3 3 -D3 0 > Variables: > R1 1.48 > R2 1.085 > r3 1.08 > A2 110. > A3 110. > D3 120. > > The following ModRedundant input section has been read: > X 4 > F > X 5 > F > ------------------------------------------------- > Gaussian Test Job 413: Path optimization, Product > ------------------------------------------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 0 > H 1 R3 2 A3 3 -D3 0 > Variables: > R1 1.48 > R2 1.9 > r3 1.08 > A2 30. > A3 110. > D3 120. > > The following ModRedundant input section has been read: > X 4 > F > X 5 > F > -------------------------------------------- > Gaussian Test Job 413: Path optimization, TS > -------------------------------------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 2 > C > O 1 R1 > H 1 R2 2 A2 > H 1 R3 2 A3 3 D3 0 > H 1 R3 2 A3 3 -D3 0 > Variables: > R1 1.48 > R2 1.4 > r3 1.08 > A2 70. > A3 110. > D3 120. > > WANTED AN INTEGER AS INPUT. > FOUND A STRING AS INPUT. > 4 > F > > > > > > > ? > Error termination via Lnk1e in /share/apps/gaussian/g03/l101.exe at Sat > Jun 11 03:03:56 2011. > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > Here is some information from Gaussian 03 manual which is not so > helpful... > This method is requested with the QST2 and QST3 options. QST2 requires two > molecule specifications, for the reactants and products, as its input, while > QST3 requires three molecule specifications: the reactants, the products, > and an initial structure for the transition state, in that order. The order > of the atoms must be identical within all molecule specifications. > The QST3 option allows you to specify a better initial structure for the > transition state. It requires the two title and molecule specification > sections for the reactants and products as for QST2 and also additional, > third title and molecule specification sections for the initial transition > state geometry (along with the usual blank line separators), as well as > three corresponding modifications to the redundant internal coordinates if > the ModRedundant option is specified. The program will then locate the > transition structure connecting the reactants and products closest to the > specified initial geometry. > ModRedundant > Add, delete or modify redundant internal coordinate definitions (including > scan and constraint information). This option requires a separate input > section following the geometry specification. When used in conjunction with > QST2 or QST3, a ModRedundant input section must follow each geometry > specification. > > Thank you very much for your time and help! > --90e6ba1eeed42e17d304a5759a9c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGIgc3R5bGU9ImNvbG9yOiByZ2IoNTEsIDAsIDUxKTsiPkRlYXIgSmlueW8gVGFuZyw8YnI+PHNw YW4+PHNwYW4+PC9zcGFuPjxicj6goKCgoKCgoKCgoKCgoKCgoKCgoKCgPC9zcGFuPiBZb3UgYXJl IHBsYW5pbmcgdG8gcHJlZGljdCB0aGUgSCB0cmFuc2ZlciBUUy4gaSB0aGluayBmb3IgdGhpcyBj YXNlIG5vIG5lZWQgZnJlZXplIHRoZSBhdG9tLiBTbyBiZXR0ZXIgeW91IHVzZSB0aGUgZm9sbG93 aW5nIGtleXdvcmQgdG8gcHJlZGljdCB0aGUgVFMuIEl0IHdpbGwgd29yay48YnI+Cjxicj5JIGhh dmUgdHJpZWQgYW5kIGdvdCBUUyBmb3IgdGhpcyBjYXNlLjxicj4KoKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoCA8YnI+SGVyZSBpcyB0aGUgaW5wdXQgPGJyPjxicj4lbnByb2M9Mjxicj4lbWVtPTFH Qjxicj4lY2hrPXRlc3Q0MTMxLmNoazxicj4jcCBvcHQ9KGNhbGNmYyxxc3QzKSBmcmVxIHVoZi8z LTIxZzxicj48YnI+R2F1c3NpYW4gVGVzdCBKb2IgNDEzOlBhdGggb3B0aW1pemF0aW9uLCBSZWFj 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