From owner-chemistry@ccl.net Fri Sep 14 09:15:00 2012 From: "nico green nicogreen6!=!gmail.com" To: CCL Subject: CCL: Frequency Calculation Problem Message-Id: <-47600-120914090840-19391-gpEMuLLI/o6P/wMdxDY/qw|-|server.ccl.net> X-Original-From: nico green Content-Type: multipart/alternative; boundary=bcaec54ee280bdcbe704c9a91eb2 Date: Fri, 14 Sep 2012 10:08:29 -0300 MIME-Version: 1.0 Sent to CCL by: nico green [nicogreen6::gmail.com] --bcaec54ee280bdcbe704c9a91eb2 Content-Type: text/plain; charset=ISO-8859-1 Thanks everybody for the responses. That output is the same result if i run the input with or without rwf spliting. Actually, the input presented here doesnt have rwf split The PC im using is a i7 2600 with 8Gb 1333Mhz. Previously the Structure was optmized with B3LYP/6-31G* (with frequency calculation) and M062X/6-31G* (with frequency calculation). this is the las attempt input %Chk=/usr/local/Scratch/TSS_Si_C38_fB.chk %Mem=4000MB %NProcShared=4 # B3LYP/6-311+G** opt(TS,ReadFC,Noeigentest) freq The DFT method is working fine for the type of calculation im working on, and it predicts the results properly. This is at the moment the best pc available (no cluster) for me. On Fri, Sep 14, 2012 at 3:53 AM, Jean Jules FIFEN julesfifen=gmail.com < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com] > I think the problem is how the rwf file is splited. Your input file > would help to understand the problem. > Best regards, > > On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu > wrote: > > > > Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] > > Nicolas: > > I believe that in spite of your attempting to split up the rwf files, > you > > are still out of memory. Of course the error message is very cryptic, > but > > the important part is at the bottom, "erroneous write". Most likely the > > program has read data from the check file, and is attempting to write > more > > temporary files, but cannot find the space. You don't say what computer > you > > are using, and how much file space you have access to. As a quick test, > run > > the job at 6-31G just to see if execution proceeds beyond the 20 minutes > you > > indicate. > > Regards, Dave Close. > > > > -----Original Message----- > >> From: owner-chemistry+closed==etsu.edu:_:ccl.net > >> [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of > Nicolas > >> Grimblat nicogreen6---gmail.com > > Sent: Thursday, September 13, 2012 10:14 AM > > To: Close, David M. > > Subject: CCL: Frequency Calculation Problem > > > > > > Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear All, > > > > Mi name is Nicolas and im having problems with a frequency calculation > > (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, > though > > the frequency gives me this error, not mem nor Disk space. I try > splitting > > the RWF and the same. Every time i restart the job it take less than 20 > > minutes to stop. > > This is the last part of the log > > > > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > > Requested convergence on MAX density matrix=1.00D-06. > > Requested convergence on energy=1.00D-06. > > No special actions if energy rises. > > SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles > > Convg = 0.5751D-08 -V/T = 2.0041 > > Range of M.O.s used for correlation: 1 1166 > > NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0 > > NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008 > > > > **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03 > > > > > > **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01 > > > > PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. > > Symmetrizing basis deriv contribution to polar: > > IMax=3 JMax=2 DiffMx= 0.00D+00 > > G2DrvN: will do 39 centers at a time, making 2 passes doing > > MaxLOS=2. > > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > > Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. > > FoFDir/FoFCou used for L=0 through L=2. > > End of G2Drv Frequency-dependent properties file 721 does not exist. > > End of G2Drv Frequency-dependent properties file 722 does not exist. > > IDoAtm=11111111111111111111111111111111111111111111111111 > > IDoAtm=11111111111111111111111111 > > Differentiating once with respect to electric field. > > with respect to dipole field. > > Differentiating once with respect to nuclear coordinates. > > There are 231 degrees of freedom in the 1st order CPHF. > > IDoFFX=5. > > 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.19D+02 2.16D+01. > > AX will form 72 AO Fock derivatives at one time. > > 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.99D+02 1.76D+00. > > 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.83D+00 1.32D-01. > > 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.57D- > > 03 7.43D-03. > > 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.92D- > > 05 2.86D-04. > > 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.40D- > > 08 1.26D-05. > > 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.44D- > > 11 7.42D-07. > > 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.41D- > > 12 8.45D-08. > > 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.09D- > > 13 1.63D-08. > > 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.97D- > > 13 1.28D-08. > > 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.21D- > > 13 1.42D-08. > > 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.06D- > > 13 1.39D-08. > > 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.99D- > > 13 1.23D-08. > > 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.15D- > > 13 1.46D-08. > > 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.40D- > > 13 1.60D-08. > > 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.52D- > > 13 1.10D-08. > > 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.20D- > > 13 1.00D-08. > > 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.73D- > > 13 1.20D-08. > > 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12= > > 6.11D- > > 14 6.27D-09. > > 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.61D- > > 13 1.02D-08. > > 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.38D- > > 14 8.19D-09. > > 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.04D- > > 13 8.74D-09. > > 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.11D- > > 13 8.05D-09. > > 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.13D- > > 13 9.33D-09. > > 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.44D- > > 14 7.37D-09. > > 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12= > > 9.25D- > > 14 7.94D-09. > > 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.03D- > > 14 7.25D-09. > > 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12= > > 4.23D- > > 14 4.95D-09. > > 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.22D- > > 14 6.32D-09. > > 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.55D- > > 14 4.00D-09. > > 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.07D- > > 14 4.27D-09. > > 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.50D- > > 14 6.24D-09. > > 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.93D- > > 14 4.71D-09. > > 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.14D- > > 14 4.15D-09. > > 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.70D- > > 14 4.81D-09. > > 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.29D- > > 14 3.51D-09. > > 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.53D- > > 14 3.72D-09. > > 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.95D- > > 14 3.94D-09. > > 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.01D- > > 14 4.02D-09. > > 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.14D- > > 14 3.62D-09. > > 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.67D- > > 14 3.63D-09. > > 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.36D- > > 14 3.52D-09. > > 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.44D- > > 14 3.53D-09. > > 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.22D- > > 14 4.90D-09. > > 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.29D- > > 14 3.68D-09. > > 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.11D- > > 14 3.09D-09. > > 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.28D- > > 14 2.61D-09. > > 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.79D- > > 14 2.81D-09. > > 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.35D- > > 14 2.45D-09. > > 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.11D- > > 14 4.08D-09. > > 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.88D- > > 14 2.97D-09. > > 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.07D- > > 14 3.81D-09. > > 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.80D- > > 14 2.88D-09. > > 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.54D- > > 14 3.87D-09. > > 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.85D- > > 14 3.46D-09. > > 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.56D- > > 14 3.68D-09. > > 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.29D- > > 14 3.80D-09. > > 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.17D- > > 15 2.36D-09. > > 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.91D- > > 14 4.46D-09. > > 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12= > > 7.03D- > > 15 2.01D-09. > > 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.16D- > > 14 3.52D-09. > > 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.01D- > > 14 3.70D-09. > > 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.27D- > > 14 3.02D-09. > > 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.52D- > > 14 2.98D-09. > > 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.72D- > > 14 4.11D-09. > > 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.04D- > > 14 2.39D-09. > > 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.63D- > > 14 3.22D-09. > > 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.38D- > > 14 2.73D-09. > > 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12= > > 2.09D- > > 14 3.07D-09. > > 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.59D- > > 14 2.71D-09. > > 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12= > > 8.67D- > > 15 2.09D-09. > > 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.53D- > > 14 2.73D-09. > > 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12= > > 3.39D- > > 14 3.84D-09. > > 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.40D- > > 14 2.62D-09. > > 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12= > > 1.48D- > > 14 3.07D-09. > > 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12= > > 5.66D- > > 15 2.01D-09. > > Applied DIIS recursively to reduced A of dimension 6137. > > Erroneous write. Write 1407176 instead of 2454800. > > fd = 4 > > orig len = 2454800 left = 2454800 > > g_write > > > > > > Any suggestions would be fine =D > > > > Thank you > > allhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt > > > > > > > > > -- > Jules.> > > --bcaec54ee280bdcbe704c9a91eb2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks everybody for the responses.
That output is the same result if i= run the input with or without rwf spliting. Actually, the input presented = here doesnt have rwf split
The PC im using is a i7 2600 with 8Gb = 1333Mhz. Previously the Structure was optmized with B3LYP/6-31G* (with freq= uency calculation) and M062X/6-31G* (with frequency calculation).
this is the las attempt input

%Chk=3D/us= r/local/Scratch/TSS_Si_C38_fB.chk
%Mem=3D4000MB
%NProcS= hared=3D4
# B3LYP/6-311+G** opt(TS,ReadFC,Noeigentest) freq
=

The DFT method is working fine for the type of calculation i= m working on, and it predicts the results properly.
This is at th= e moment the best pc available (no cluster) for me.



On Fri, Sep 14, 2012 at 3:53 AM, Jean Jules FIFEN julesfifen=3Dgmail.com <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com]
I think the problem is how the rwf file is splited. Your input file
would help to understand the problem.
Best regards,

On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu
<owner-chemistry%a%ccl.net<= /a>> wrote:
>
> Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu]
> Nicolas:
> =A0 I believe that in spite of your attempting to split up the rwf fil= es, you
> are still out of memory. =A0Of course the error message is very crypti= c, but
> the important part is at the bottom, "erroneous write". =A0M= ost likely the
> program has read data from the check file, and is attempting to write = more
> temporary files, but cannot find the space. =A0You don't say what = computer you
> are using, and how much file space you have access to. =A0As a quick t= est, run
> the job at 6-31G just to see if execution proceeds beyond the 20 minut= es you
> indicate.
> =A0 Regards, Dave Close.
>
> -----Original Message-----
>> From: owner-chemistry+closed=3D=3Detsu.edu:_:ccl.net
>> [mailto:owner-chemistr= y+closed=3D=3Detsu.edu:_:c= cl.net] On Behalf Of Nicolas
>> Grimblat nicogreen6---gmail.com
> Sent: Thursday, September 13, 2012 10:14 AM
> To: Close, David M.
> Subject: CCL: Frequency Calculation Problem
>
>
> Sent to CCL by: "Nicolas =A0Grimblat" [nicogreen6()gmail.com] Dear All,
>
> Mi name is Nicolas and im having problems with a frequency calculation=
> (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, th= ough
> the frequency gives me this error, not mem nor Disk space. I try split= ting
> the RWF and the same. Every time i restart the job it take less than 2= 0
> minutes to stop.
> This is the last part of the log
>
> =A0Requested convergence on RMS density matrix=3D1.00D-08 within 128 c= ycles.
> =A0Requested convergence on MAX density matrix=3D1.00D-06.
> =A0Requested convergence on =A0 =A0 =A0 =A0 =A0 =A0 energy=3D1.00D-06.=
> =A0No special actions if energy rises.
> =A0SCF Done: =A0E(RB3LYP) =3D =A0-2017.79900374 =A0 =A0 A.U. after =A0= =A05 cycles
> =A0 =A0 =A0 =A0 =A0 =A0 =A0Convg =A0=3D =A0 =A00.5751D-08 =A0 =A0 =A0 = =A0 =A0 =A0 -V/T =3D =A02.0041
> =A0Range of M.O.s used for correlation: =A0 =A0 1 =A01166
> =A0NBasis=3D =A01176 NAE=3D =A0 158 NBE=3D =A0 158 NFC=3D =A0 =A0 0 NF= V=3D =A0 =A0 0
> =A0NROrb=3D =A0 1166 NOA=3D =A0 158 NOB=3D =A0 158 NVA=3D =A01008 NVB= =3D =A01008
>
> =A0**** Warning!!: The largest alpha MO coefficient is =A00.11183179D+= 03
>
>
> =A0**** Warning!!: The smallest alpha delta epsilon is =A00.96445386D-= 01
>
> =A0PrsmSu: =A0requested number of processors reduced to: =A0 2 ShMem = =A0 1 Linda.
> =A0Symmetrizing basis deriv contribution to polar:
> =A0IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
> =A0G2DrvN: will do =A0 =A039 centers at a time, making =A0 =A02 passes= doing
> MaxLOS=3D2.
> =A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D= 0.00D+00.
> =A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D= 0.00D+00.
> =A0FoFDir/FoFCou used for L=3D0 through L=3D2.
> =A0End of G2Drv Frequency-dependent properties file =A0 721 does not e= xist.
> =A0End of G2Drv Frequency-dependent properties file =A0 722 does not e= xist.
> =A0 =A0 =A0 =A0 =A0 IDoAtm=3D11111111111111111111111111111111111111111= 111111111
> =A0 =A0 =A0 =A0 =A0 IDoAtm=3D11111111111111111111111111
> =A0 =A0 =A0 =A0 =A0 Differentiating once with respect to electric fiel= d.
> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 with respect to dipole field.
> =A0 =A0 =A0 =A0 =A0 Differentiating once with respect to nuclear coord= inates.
> =A0 =A0 =A0 =A0 =A0 There are =A0 231 degrees of freedom in the 1st or= der CPHF.
> IDoFFX=3D5.
> =A0 =A0 231 vectors produced by pass =A00 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 9.19D+02 2.16D+01.
> =A0AX will form =A0 =A072 AO Fock derivatives at one time.
> =A0 =A0 231 vectors produced by pass =A01 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.99D+02 1.76D+00.
> =A0 =A0 228 vectors produced by pass =A02 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.83D+00 1.32D-01.
> =A0 =A0 228 vectors produced by pass =A03 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.57D-
> 03 7.43D-03.
> =A0 =A0 228 vectors produced by pass =A04 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.92D-
> 05 2.86D-04.
> =A0 =A0 228 vectors produced by pass =A05 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.40D-
> 08 1.26D-05.
> =A0 =A0 228 vectors produced by pass =A06 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 9.44D-
> 11 7.42D-07.
> =A0 =A0 221 vectors produced by pass =A07 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.41D-
> 12 8.45D-08.
> =A0 =A0 197 vectors produced by pass =A08 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.09D-
> 13 1.63D-08.
> =A0 =A0 189 vectors produced by pass =A09 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.97D-
> 13 1.28D-08.
> =A0 =A0 181 vectors produced by pass 10 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.21D-
> 13 1.42D-08.
> =A0 =A0 169 vectors produced by pass 11 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.06D-
> 13 1.39D-08.
> =A0 =A0 166 vectors produced by pass 12 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.99D-
> 13 1.23D-08.
> =A0 =A0 163 vectors produced by pass 13 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.15D-
> 13 1.46D-08.
> =A0 =A0 160 vectors produced by pass 14 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 2.40D-
> 13 1.60D-08.
> =A0 =A0 153 vectors produced by pass 15 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.52D-
> 13 1.10D-08.
> =A0 =A0 143 vectors produced by pass 16 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.20D-
> 13 1.00D-08.
> =A0 =A0 140 vectors produced by pass 17 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.73D-
> 13 1.20D-08.
> =A0 =A0 128 vectors produced by pass 18 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 6.11D-
> 14 6.27D-09.
> =A0 =A0 125 vectors produced by pass 19 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.61D-
> 13 1.02D-08.
> =A0 =A0 122 vectors produced by pass 20 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 8.38D-
> 14 8.19D-09.
> =A0 =A0 119 vectors produced by pass 21 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.04D-
> 13 8.74D-09.
> =A0 =A0 116 vectors produced by pass 22 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.11D-
> 13 8.05D-09.
> =A0 =A0 106 vectors produced by pass 23 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 1.13D-
> 13 9.33D-09.
> =A0 =A0 103 vectors produced by pass 24 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 8.44D-
> 14 7.37D-09.
> =A0 =A0 100 vectors produced by pass 25 Test12=3D 1.59D-13 1.00D-09 XB= ig12=3D
> 9.25D-
> 14 7.94D-09.
> =A0 =A0 =A097 vectors produced by pass 26 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.03D-
> 14 7.25D-09.
> =A0 =A0 =A077 vectors produced by pass 27 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 4.23D-
> 14 4.95D-09.
> =A0 =A0 =A072 vectors produced by pass 28 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.22D-
> 14 6.32D-09.
> =A0 =A0 =A072 vectors produced by pass 29 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.55D-
> 14 4.00D-09.
> =A0 =A0 =A072 vectors produced by pass 30 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.07D-
> 14 4.27D-09.
> =A0 =A0 =A072 vectors produced by pass 31 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.50D-
> 14 6.24D-09.
> =A0 =A0 =A072 vectors produced by pass 32 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.93D-
> 14 4.71D-09.
> =A0 =A0 =A072 vectors produced by pass 33 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.14D-
> 14 4.15D-09.
> =A0 =A0 =A072 vectors produced by pass 34 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.70D-
> 14 4.81D-09.
> =A0 =A0 =A065 vectors produced by pass 35 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.29D-
> 14 3.51D-09.
> =A0 =A0 =A063 vectors produced by pass 36 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.53D-
> 14 3.72D-09.
> =A0 =A0 =A063 vectors produced by pass 37 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.95D-
> 14 3.94D-09.
> =A0 =A0 =A063 vectors produced by pass 38 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.01D-
> 14 4.02D-09.
> =A0 =A0 =A056 vectors produced by pass 39 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.14D-
> 14 3.62D-09.
> =A0 =A0 =A056 vectors produced by pass 40 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.67D-
> 14 3.63D-09.
> =A0 =A0 =A054 vectors produced by pass 41 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.36D-
> 14 3.52D-09.
> =A0 =A0 =A054 vectors produced by pass 42 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.44D-
> 14 3.53D-09.
> =A0 =A0 =A054 vectors produced by pass 43 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.22D-
> 14 4.90D-09.
> =A0 =A0 =A052 vectors produced by pass 44 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.29D-
> 14 3.68D-09.
> =A0 =A0 =A048 vectors produced by pass 45 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.11D-
> 14 3.09D-09.
> =A0 =A0 =A032 vectors produced by pass 46 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.28D-
> 14 2.61D-09.
> =A0 =A0 =A032 vectors produced by pass 47 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.79D-
> 14 2.81D-09.
> =A0 =A0 =A024 vectors produced by pass 48 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.35D-
> 14 2.45D-09.
> =A0 =A0 =A024 vectors produced by pass 49 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.11D-
> 14 4.08D-09.
> =A0 =A0 =A024 vectors produced by pass 50 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.88D-
> 14 2.97D-09.
> =A0 =A0 =A024 vectors produced by pass 51 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.07D-
> 14 3.81D-09.
> =A0 =A0 =A024 vectors produced by pass 52 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.80D-
> 14 2.88D-09.
> =A0 =A0 =A024 vectors produced by pass 53 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.54D-
> 14 3.87D-09.
> =A0 =A0 =A021 vectors produced by pass 54 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.85D-
> 14 3.46D-09.
> =A0 =A0 =A021 vectors produced by pass 55 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.56D-
> 14 3.68D-09.
> =A0 =A0 =A021 vectors produced by pass 56 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.29D-
> 14 3.80D-09.
> =A0 =A0 =A0 9 vectors produced by pass 57 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 8.17D-
> 15 2.36D-09.
> =A0 =A0 =A0 9 vectors produced by pass 58 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.91D-
> 14 4.46D-09.
> =A0 =A0 =A0 9 vectors produced by pass 59 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 7.03D-
> 15 2.01D-09.
> =A0 =A0 =A0 9 vectors produced by pass 60 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.16D-
> 14 3.52D-09.
> =A0 =A0 =A0 9 vectors produced by pass 61 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.01D-
> 14 3.70D-09.
> =A0 =A0 =A0 9 vectors produced by pass 62 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.27D-
> 14 3.02D-09.
> =A0 =A0 =A0 9 vectors produced by pass 63 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.52D-
> 14 2.98D-09.
> =A0 =A0 =A0 9 vectors produced by pass 64 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.72D-
> 14 4.11D-09.
> =A0 =A0 =A0 9 vectors produced by pass 65 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.04D-
> 14 2.39D-09.
> =A0 =A0 =A0 9 vectors produced by pass 66 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.63D-
> 14 3.22D-09.
> =A0 =A0 =A0 9 vectors produced by pass 67 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.38D-
> 14 2.73D-09.
> =A0 =A0 =A0 9 vectors produced by pass 68 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 2.09D-
> 14 3.07D-09.
> =A0 =A0 =A0 9 vectors produced by pass 69 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.59D-
> 14 2.71D-09.
> =A0 =A0 =A0 7 vectors produced by pass 70 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 8.67D-
> 15 2.09D-09.
> =A0 =A0 =A0 7 vectors produced by pass 71 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.53D-
> 14 2.73D-09.
> =A0 =A0 =A0 7 vectors produced by pass 72 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 3.39D-
> 14 3.84D-09.
> =A0 =A0 =A0 7 vectors produced by pass 73 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.40D-
> 14 2.62D-09.
> =A0 =A0 =A0 7 vectors produced by pass 74 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 1.48D-
> 14 3.07D-09.
> =A0 =A0 =A0 5 vectors produced by pass 75 Test12=3D 1.59D-13 1.00D-09 = XBig12=3D
> 5.66D-
> 15 2.01D-09.
> =A0Applied DIIS recursively to reduced A of dimension =A06137.
> Erroneous write. Write 1407176 instead of 2454800.
> fd =3D 4
> orig len =3D 2454800 left =3D 2454800
> g_write
>
>
> Any suggestions would be fine =3DD
>
> Thank you
> allhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.ne= t/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>


--
Jules.



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