From owner-chemistry@ccl.net Mon Jul 19 00:30:00 2010 From: "Brian Salter-Duke Brian.James.Duke..gmail.com" To: CCL Subject: CCL:G: install g98 in ubuntu Message-Id: <-42303-100719002840-22751-4ckjb7FqCl7d0V3mq66nUQ%server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Mon, 19 Jul 2010 14:27:42 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [Brian.James.Duke(a)gmail.com] On Sun, Jul 18, 2010 at 08:47:24PM -0400, yuniawan hidayat yuniawan.hidayat]_[yahoo.com wrote: > > Sent to CCL by: "yuniawan hidayat" [yuniawan.hidayat.:.yahoo.com] > Dear all i > I'm stuck installing g98 in ubuntu. I have set environment > for g98 in .profile and bash.hrc like this : Do it only in .profile and then logout and login again. > export PATH=$PATH:/usr/local/g98 You should not need this. The PATH will be set below. > export GAUSS_SCRDIR=$GAUSS_SCRDIR:/tmp This is wrong. You point to just one directory, so it should be:- > export GAUSS_SCRDIR=/tmp > g98root=/home/masiwan Is it there? You seem above and below to be saying that it is in /usr/local so: g98root=/usr/local > export g98root > . $g98root/g98/bsd/g98.profile > I have install g98 in /usr/local, but when I run "g98 file.con &" but > always get message "bash: g98: command not found" I assume your input file is file.com not file.con. You should use either g98 < file.com > file.log & or g98 file & However, before doing that type "which g98" and see whether it finds it. Run "echo $PATH" to see whether it gets your path as it should. Brian. > can you help to show me installing g98 in ubuntu step by step? > > thanks... -- Brian Salter-Duke (Brian Duke) 626 Melbourne Rd, Spotswood, VIC, 3015, Australia. Email: b_duke|-|bigbond.net.au Phone: 03-93992847 Web: http://www.salter-duke.bigpondhosting.com/brian/index.htm From owner-chemistry@ccl.net Mon Jul 19 05:19:00 2010 From: "ABHISHEK SHAHI shahi.abhishek1984__gmail.com" To: CCL Subject: CCL:G: Problem in freq calculation Message-Id: <-42304-100719050926-15846-ExrwO94reD1H7Xp5+p4BGg_+_server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=000e0cd32816451fb7048bb9ec81 Date: Mon, 19 Jul 2010 14:39:15 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984%gmail.com] --000e0cd32816451fb7048bb9ec81 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I have a kind of problem in frequency calculation.Generally I have given "*# MP2=full/aug-cc-PVTZ opt=(maxcycle=100) freq scf=tight nosymm" *command. Here,optimization steps are completed but Problem in frequency calculation . Jobs are terminated on the way without any error massage.I give some end point of my calculation here.Please help me. Thank a lot ....... * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Problem 1: ***************************************** Gaussian 03: IBM64-G03RevC.02 12-Jun-2004 18-Jul-2010 ****************************************** %chk=/home/hpcscratch/ipcabsh/ch3-licch.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=20GB -------------------------------------------- # MP2=full/aug-cc-PVTZ freq scf=tight nosymm -------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/15=1,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 8/6=3,8=1,10=90,19=11/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; 10/6=2,21=1,31=1/2; 8/6=4,8=1,10=90,19=11/11,4; 10/5=1,20=4,31=1/2; 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- xxxxxxxxxxxxx ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.04357 0.0005 2.99451 1 -1.1159 -0.02932 3.07005 1 0.51712 -0.91235 3.08818 1 0.46598 0.94248 3.08918 3 -0.02429 0.00013 0.61715 6 -0.00898 -0.00013 -1.28061 6 0.00099 -0.00029 -2.51437 1 0.00957 -0.00042 -3.57443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -.043571 .000498 2.994510 2 1 0 -1.115895 -.029318 3.070047 3 1 0 .517125 -.912351 3.088175 4 1 0 .465977 .942477 3.089178 5 3 0 -.024290 .000125 .617146 6 6 0 -.008976 -.000129 -1.280613 7 6 0 .000989 -.000290 -2.514370 8 1 0 .009574 -.000423 -3.574431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 H 1.075395 .000000 3 H 1.075382 1.856564 .000000 4 H 1.075140 1.856629 1.855533 .000000 5 Li 2.377442 2.684994 2.689187 2.690601 .000000 6 C 4.275263 4.489361 4.493911 4.495460 1.897821 7 C 5.509060 5.695084 5.699716 5.701296 3.131618 8 H 6.569156 6.739184 6.743852 6.745447 4.191714 6 7 8 6 C .000000 7 C 1.233797 .000000 8 H 2.293893 1.060096 .000000 Symmetry turned off by external request. Stoichiometry C3H4Li(2) Framework group C1[X(C3H4Li)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5343914 2.0282254 2.0282039 Standard basis: Aug-CC-pVTZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 276 basis functions, 404 primitive gaussians, 320 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 56.1747487758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 276 RedAO= T NBF= 276 NBsUse= 276 1.00D-06 NBFU= 276 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 7.59D-03 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 of initial guess= .7500 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2656757778. SCF Done: E(UHF) = -123.314825575 A.U. after 17 cycles Convg = .2203D-08 -V/T = 2.0013 S**2 = .7606 Annihilation of the first spin contaminant: S**2 before annihilation .7606, after .7501 Range of M.O.s used for correlation: 1 276 NBasis= 276 NAE= 13 NBE= 12 NFC= 0 NFV= 0 NROrb= 276 NOA= 13 NOB= 12 NVA= 263 NVB= 264 **** Warning!!: The largest alpha MO coefficient is .13680538D+03 **** Warning!!: The largest beta MO coefficient is .13584080D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 15809982 words. Estimated scratch disk usage= 737817912 words. Actual scratch disk usage= 711675192 words. JobTyp=2 Pass 1: I= 1 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 711675192 words. JobTyp=3 Pass 1: I= 1 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core.* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* Problem 2:* 1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2 010\0\\# MP2=FULL/AUG-CC-PVTZ OPT=(MAXCYCLE=100) FREQ NOSYMM SCF=TIGHT \\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111 ,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0 .922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653, 1.227183,-2.849893\Br,0.,0.,1.613844\\Version=IBM64-G03RevC.02\HF=-265 8.0799098\MP2=-2658.7694471\RMSD=2.903e-09\RMSF=1.152e-05\Dipole=0.,0. ,-3.3814698\PG=C01 [X(C2H4Br1Li1)]\\%% SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 1 hours 27 minutes 3.9 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 8 15:32:37 2010. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(Full)/Aug-CC-pVTZ F req ---------------------------------------------------------------------- 1/6=100,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=1/2; 3/5=16,6=1,7=10,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,32=2,38=6/2; 8/6=3,8=1,10=90,19=11/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; 10/6=2,21=1,31=1/2; 8/6=4,8=1,10=90,19=11/11,4; 10/5=1,20=4,31=1/2; 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; 1/6=100,10=4,30=1,46=1/3; 99//99; ----------------------------- xxxxxxxxxxTitle Card Required ----------------------------- Redundant internal coordinates taken from checkpoint file: c2h4-libr.chk Charge = 0 Multiplicity = 1 Li,0,0.,0.,-0.562577 C,0,0.,-0.667111,-2.840221 C,0,0.,0.667111,-2.840221 H,0,0.922653,-1.227184,-2.849894 H,0,-0.922653,-1.227183,-2.849894 H,0,0.922653,1.227183,-2.849893 H,0,-0.922653,1.227183,-2.849893 Br,0,0.,0.,1.613844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3733 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3733 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.1764 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3342 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0794 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0794 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0794 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 163.6749 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 163.6749 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 98.885 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.885 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 121.2574 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 121.2573 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 117.4749 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 98.8849 calculate D2E/DX2 analytically ! ! A9 A(1,3,7) 98.8849 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 121.2573 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 121.2573 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 117.475 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,4) -59.9033 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 59.9033 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,6) 59.9033 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,7) -59.9033 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,7) 178.7987 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -178.7987 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,7) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 .000000 .000000 -.562577 2 6 0 .000000 -.667111 -2.840221 3 6 0 .000000 .667111 -2.840221 4 1 0 .922653 -1.227184 -2.849894 5 1 0 -.922653 -1.227183 -2.849894 6 1 0 .922653 1.227183 -2.849893 7 1 0 -.922653 1.227183 -2.849893 8 35 0 .000000 .000000 1.613844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Li .000000 2 C 2.373331 .000000 3 C 2.373331 1.334222 .000000 4 H 2.754830 1.079381 2.107068 .000000 5 H 2.754830 1.079381 2.107067 1.845306 .000000 6 H 2.754829 2.107067 1.079381 2.454367 3.070679 7 H 2.754829 2.107067 1.079381 3.070679 2.454366 8 Br 2.176421 4.503746 4.503746 4.720405 4.720405 6 7 8 6 H .000000 7 H 1.845306 .000000 8 Br 4.720404 4.720404 .000000 Symmetry turned off by external request. Stoichiometry C2H4BrLi Framework group C1[X(C2H4BrLi)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.0389152 1.2011742 1.1643131 Standard basis: Aug-CC-pVTZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 289 basis functions, 594 primitive gaussians, 334 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 134.3265034789 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 289 RedAO= T NBF= 289 NBsUse= 289 1.00D-06 NBFU= 289 Initial guess read from the checkpoint file: c2h4-libr.chk 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. Keep R1 integrals in memory in canonical form, NReq= 1586098096. SCF Done: E(RHF) = -2658.07990981 A.U. after 1 cycles Convg = .4473D-09 -V/T = 2.0000 S**2 = .0000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 289 NOA= 27 NOB= 27 NVA= 262 NVB= 262 **** Warning!!: The largest alpha MO coefficient is .12976703D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Permanent disk used for amplitudes= 62042517 words. Estimated scratch disk usage= 1832038674 words. Actual scratch disk usage= 1767535378 words. JobTyp=1 Pass 1: I= 1 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .2510784930D-01 E2= -.8366303626D-01 alpha-beta T2 = .1519244622D+00 E2= -.5222112138D+00 beta-beta T2 = .2510784930D-01 E2= -.8366303626D-01 ANorm= .1096421525D+01 E2 = -.6895372864D+00 EUMP2 = -.26587694470964D+04 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1566891398. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 21 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 2684354560. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 100082952 In DefCFB: NBatch= 1, ICI= 27, ICA=262, LFMax= 66 *%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Problem3: **** Warning!!: The largest alpha MO coefficient is .13620197D+03 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 34184416 words. Estimated scratch disk usage= 1772629040 words. Actual scratch disk usage= 1709794864 words. JobTyp=1 Pass 1: I= 1 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core.* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% *Problem 4:* SCF Done: E(RHF) = -177.901305028 A.U. after 1 cycles Convg = .6245D-08 -V/T = 2.0014 S**2 = .0000 Range of M.O.s used for correlation: 1 322 NBasis= 322 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 322 NOA= 16 NOB= 16 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is .13038893D+03 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 29570616 words. Estimated scratch disk usage= 1480302606 words. Actual scratch disk usage= 1427912718 words. JobTyp=1 Pass 1: I= 1 to 16 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = .2904017371D-01 E2= -.8459722255D-01 alpha-beta T2 = .1814531987D+00 E2= -.6002855110D+00 beta-beta T2 = .2904017371D-01 E2= -.8459722255D-01 ANorm= .1113343409D+01 E2 = -.7694799561D+00 EUMP2 = -.17867078498428D+03 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% With regards; ABHISHEK SHAHI Ph. D. student Department of Inorganic and Physical Chemistry IISc bangalore-12 Lab No.: 080-2293-2384(lab) Official E-mail: shahi%%ipc.iisc.ernet.in CC: shahi.abhishek1984%%gmail.com --000e0cd32816451fb7048bb9ec81 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
=A0=A0=A0=A0 I have a kind of problem in freq= uency calculation.Generally I have given "#= MP2=3Dfull/aug-cc-PVTZ opt=3D(maxcycle=3D100) freq scf=3Dtight nosymm"= ; command. Here,optimization steps are c= ompleted but Problem in frequency calculation . Jobs are terminated on the = way without any error massage.I give some end point of my calculation here.= Please help me.

Thank a lot .......






%%%%%%%%= %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Problem 1:

<= br>*****************************************
=A0Gaussian 03:=A0 IBM64-G0= 3RevC.02 12-Jun-2004
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 18-Jul-2010
=A0**********= ********************************
=A0%chk=3D/home/hpcscratch/ipcabsh/ch3-= licch.chk
=A0%nproc=3D4
=A0Will use up to=A0=A0=A0 4 processors via s= hared memory.
=A0%mem=3D20GB
=A0-------------------------------------= -------
=A0# MP2=3Dfull/aug-cc-PVTZ freq scf=3Dtight nosymm
=A0-----------------= ---------------------------
=A01/10=3D4,30=3D1,38=3D1/1,3;
=A02/15=3D= 1,17=3D6,18=3D5,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,= 30=3D1/1,2,3;
=A04//1;
=A05/5=3D2,32=3D2,38=3D5/2;
=A08/6=3D3,8=3D1,10=3D90,19=3D11/1;
=A09/15=3D3,16=3D-3/6;
=A011/6=3D= 1,8=3D1,15=3D11,17=3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32=3D6,42=3D= 3/1,2,10;
=A010/6=3D2,21=3D1,31=3D1/2;
=A08/6=3D4,8=3D1,10=3D90,19=3D= 11/11,4;
=A010/5=3D1,20=3D4,31=3D1/2;
=A011/12=3D2,14=3D11,16=3D1,28= =3D-2,31=3D1,42=3D3/2,10,12;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A07/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,= 44=3D2/1,2,3,16;
=A01/10=3D4,30=3D1/3;
=A099//99;
=A0-------------=
=A0xxxxxxxxxxxxx
=A0-------------
=A0Symbolic Z-matrix:
=A0Cha= rge =3D=A0 0 Multiplicity =3D 2
=A06=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 -0.04357=A0=A0 0.0005=A0=A0=A0 2.99451
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.1159=A0=A0= -0.02932=A0=A0 3.07005
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 0.51712=A0 -0.91235=A0=A0 3.08818
=A01=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.46598=A0=A0 0.94248=A0= =A0 3.08918
=A03=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 -0.02429=A0=A0 0.00013=A0=A0 0.61715
=A06=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.00898=A0 -0.00013=A0 -1.28061
=A06=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00099=A0= -0.00029=A0 -2.51437
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 0.00957=A0 -0.00042=A0 -3.57443
=A0

=A0GradGradG= radGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
=A0Berny= optimization.
=A0Initialization pass.
=A0Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07
=A0Number= of steps in this run=3D=A0=A0 2 maximum allowed number of steps=3D=A0=A0 2= .
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGrad

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 Input orientation:=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
=A0---------------------------------------------------------------------=A0Center=A0=A0=A0=A0 Atomic=A0=A0=A0=A0 Atomic=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Coordinates (Angstroms)
=A0Number=A0=A0=A0=A0 Number=A0=A0= =A0=A0=A0 Type=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 X=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Y=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Z
=A0----------------------= -----------------------------------------------
=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.043571=A0=A0=A0=A0 .000498=A0=A0=A0 2.994510=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -1.115895=A0=A0=A0 -.029318=A0=A0=A0 3.070047
= =A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .517125=A0=A0=A0 -.912351=A0=A0=A0 3.088175 =A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .465977=A0=A0=A0=A0 .942477=A0=A0=A0 3.089178=
=A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 0=A0=A0=A0=A0=A0=A0=A0 -.024290=A0=A0=A0=A0 .000125=A0=A0=A0=A0 .617= 146
=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 -.008976=A0=A0=A0 -.000129=A0=A0 -1.280613=
=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000989=A0=A0=A0 -.000290=A0=A0 -2.514370
= =A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .009574=A0=A0=A0 -.000423=A0=A0 -3.574431
= =A0--------------------------------------------------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Distance matrix (= angstroms):
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1= =A0=A0=A0=A0=A0=A0=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0= =A0=A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 5
=A0=A0=A0=A0 1=A0 C=A0=A0=A0= =A0 .000000
=A0=A0=A0=A0 2=A0 H=A0=A0=A0 1.075395=A0=A0=A0 .000000
= =A0=A0=A0=A0 3=A0 H=A0=A0=A0 1.075382=A0=A0 1.856564=A0=A0=A0 .000000
=A0=A0=A0=A0 4=A0 H=A0=A0=A0 1.075140=A0=A0 1.856629=A0=A0 1.855533=A0=A0= =A0 .000000
=A0=A0=A0=A0 5=A0 Li=A0=A0 2.377442=A0=A0 2.684994=A0=A0 2.6= 89187=A0=A0 2.690601=A0=A0=A0 .000000
=A0=A0=A0=A0 6=A0 C=A0=A0=A0 4.275= 263=A0=A0 4.489361=A0=A0 4.493911=A0=A0 4.495460=A0=A0 1.897821
=A0=A0= =A0=A0 7=A0 C=A0=A0=A0 5.509060=A0=A0 5.695084=A0=A0 5.699716=A0=A0 5.70129= 6=A0=A0 3.131618
=A0=A0=A0=A0 8=A0 H=A0=A0=A0 6.569156=A0=A0 6.739184=A0=A0 6.743852=A0=A0 6= .745447=A0=A0 4.191714
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 8
= =A0=A0=A0=A0 6=A0 C=A0=A0=A0=A0 .000000
=A0=A0=A0=A0 7=A0 C=A0=A0=A0 1.2= 33797=A0=A0=A0 .000000
=A0=A0=A0=A0 8=A0 H=A0=A0=A0 2.293893=A0=A0 1.060= 096=A0=A0=A0 .000000
=A0Symmetry turned off by external request.
=A0Stoichiometry=A0=A0=A0 C3= H4Li(2)
=A0Framework group=A0 C1[X(C3H4Li)]
=A0Deg. of freedom=A0=A0= =A0 18
=A0Full point group=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 C1=A0=A0=A0=A0=A0 NOp=A0=A0 1
=A0Rotational constants (GHZ):=A0=A0= =A0 145.5343914=A0=A0=A0=A0=A0 2.0282254=A0=A0=A0=A0=A0 2.0282039
=A0Standard basis: Aug-CC-pVTZ (5D, 7F)
=A0Integral buffers will be=A0= =A0=A0 131072 words long.
=A0Raffenetti 2 integral format.
=A0Two-ele= ctron integral symmetry is turned off.
=A0=A0 276 basis functions,=A0=A0= 404 primitive gaussians,=A0=A0 320 cartesian basis functions
=A0=A0=A0 13 alpha electrons=A0=A0=A0=A0=A0=A0 12 beta electrons
=A0=A0= =A0=A0=A0=A0 nuclear repulsion energy=A0=A0=A0=A0=A0=A0=A0 56.1747487758 Ha= rtrees.
=A0NAtoms=3D=A0=A0=A0 8 NActive=3D=A0=A0=A0 8 NUniq=3D=A0=A0=A0 = 8 SFac=3D 1.00D+00 NAtFMM=3D=A0=A0 60 Big=3DF
=A0One-electron integrals = computed using PRISM.
=A0NBasis=3D=A0=A0 276 RedAO=3D T=A0 NBF=3D=A0=A0 276
=A0NBsUse=3D=A0=A0= 276 1.00D-06 NBFU=3D=A0=A0 276
=A0Harris functional with IExCor=3D=A0 2= 05 diagonalized for initial guess.
=A0ExpMin=3D 7.59D-03 ExpMax=3D 8.24D= +03 ExpMxC=3D 2.81D+02 IAcc=3D3 IRadAn=3D=A0=A0=A0=A0=A0=A0=A0=A0 5 AccDes= =3D 0.00D+00
=A0HarFok:=A0 IExCor=3D 205 AccDes=3D 0.00D+00 IRadAn=3D=A0=A0=A0=A0=A0=A0= =A0=A0 5 IDoV=3D1
=A0ScaDFX=3D=A0 1.000000=A0 1.000000=A0 1.000000=A0 1.= 000000
=A0<S**2> of initial guess=3D=A0 .7500
=A0Requested conv= ergence on RMS density matrix=3D1.00D-08 within 128 cycles.
=A0Requested convergence on MAX density matrix=3D1.00D-06.
=A0Requested = convergence on=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 energy=3D1.00D-06.
= =A0No special actions if energy rises.
=A0Keep R1 and R2 integrals in me= mory in canonical form, NReq=3D=A0 2656757778.
=A0SCF Done:=A0 E(UHF) =3D=A0 -123.314825575=A0=A0=A0=A0 A.U. after=A0=A0 1= 7 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0=A0 .= 2203D-08=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0013
=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .7606
=A0Annihila= tion of the first spin contaminant:
=A0S**2 before annihilation=A0=A0=A0= =A0=A0 .7606,=A0=A0 after=A0=A0=A0=A0=A0 .7501
=A0Range of M.O.s used for correlation:=A0=A0=A0=A0 1=A0=A0 276
=A0NBasi= s=3D=A0=A0 276 NAE=3D=A0=A0=A0 13 NBE=3D=A0=A0=A0 12 NFC=3D=A0=A0=A0=A0 0 N= FV=3D=A0=A0=A0=A0 0
=A0NROrb=3D=A0=A0=A0 276 NOA=3D=A0=A0=A0 13 NOB=3D= =A0=A0=A0 12 NVA=3D=A0=A0 263 NVB=3D=A0=A0 264

=A0**** Warning!!: Th= e largest alpha MO coefficient is=A0=A0 .13680538D+03


=A0**** Warning!!: The largest beta MO coefficient is=A0=A0 .135840= 80D+03

=A0Disk-based method using ON**2 memory for 13 occupieds at a= time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 15809982 words.=
=A0Estimated scratch disk usage=3D=A0=A0 737817912 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0=A0 711675192 words.
=A0JobTy= p=3D2 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 13 NPSUse=3D=A0 4 ParTrn=3DT ParDer= =3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.
=A0Actu= al=A0=A0=A0 scratch disk usage=3D=A0=A0 711675192 words.
=A0JobTyp=3D3 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 12 NPSUse=3D=A0 4 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
Problem 2:

1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2<= br>=A0010\0\\# MP2=3DFULL/AUG-CC-PVTZ OPT=3D(MAXCYCLE=3D100) FREQ NOSYMM SC= F=3DTIGHT
=A0\\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0= .,-0.667111
=A0,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0=A0.922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653,=
=A01.227183,-2.849893\Br,0.,0.,1.613844\\Version=3DIBM64-G03RevC.02\HF= =3D-265
=A08.0799098\MP2=3D-2658.7694471\RMSD=3D2.903e-09\RMSF=3D1.152e-05\Dipole= =3D0.,0.
=A0,-3.3814698\PG=3DC01 [X(C2H4Br1Li1)]\\%%


=A0SACRED= COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER
=A0Job cpu time:=A0 0 days= =A0 1 hours 27 minutes=A0 3.9 seconds.
=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 43 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 12 Scr=3D=A0=A0=A0=A0=A0 1
= =A0Normal termination of Gaussian 03 at Thu Jul=A0 8 15:32:37 2010.
=A0L= ink1:=A0 Proceeding to internal job step number=A0 2.
=A0---------------= -------------------------------------------------------
=A0#N Geom=3DAllCheck Guess=3DRead SCRF=3DCheck GenChk RMP2(Full)/Aug-CC-pV= TZ F
=A0req
=A0------------------------------------------------------= ----------------
=A01/6=3D100,10=3D4,29=3D7,30=3D1,38=3D1,40=3D1,46=3D1/= 1,3;
=A02/15=3D1,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D1,16=3D1,25=3D1,30=3D1,70=3D2,71=3D2/1,2,3;=A04/5=3D1,7=3D1/1;
=A05/5=3D2,32=3D2,38=3D6/2;
=A08/6=3D3,8=3D1,10= =3D90,19=3D11/1;
=A09/15=3D3,16=3D-3/6;
=A011/6=3D1,8=3D1,15=3D11,17= =3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32=3D6,42=3D3/1,2,10;
=A010= /6=3D2,21=3D1,31=3D1/2;
=A08/6=3D4,8=3D1,10=3D90,19=3D11/11,4;
=A010/5=3D1,20=3D4,31=3D1/2;
= =A011/12=3D2,14=3D11,16=3D1,28=3D-2,31=3D1,42=3D3/2,10,12;
=A06/7=3D2,8= =3D2,9=3D2,10=3D2/1;
=A07/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,44=3D2/1,2,3= ,16;
=A01/6=3D100,10=3D4,30=3D1,46=3D1/3;
=A099//99;
=A0----------= -------------------
=A0xxxxxxxxxxTitle Card Required
=A0-----------------------------
=A0= Redundant internal coordinates taken from checkpoint file:
=A0c2h4-libr.= chk
=A0Charge =3D=A0 0 Multiplicity =3D 1
=A0Li,0,0.,0.,-0.562577
= =A0C,0,0.,-0.667111,-2.840221
=A0C,0,0.,0.667111,-2.840221
=A0H,0,0.922653,-1.227184,-2.849894
=A0H= ,0,-0.922653,-1.227183,-2.849894
=A0H,0,0.922653,1.227183,-2.849893
= =A0H,0,-0.922653,1.227183,-2.849893
=A0Br,0,0.,0.,1.613844
=A0Recover= connectivity data from disk.

=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad= Grad
=A0Berny optimization.
=A0Initialization pass.
=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 --------= --------------------
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0 !=A0=A0=A0 Initial Parameters=A0=A0=A0 !
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! (Angstroms and Degrees)=A0 !
=A0--------------------------=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= --------------------------
=A0! Name=A0 Definition=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 Value=A0=A0=A0=A0=A0=A0=A0=A0=A0 Derivative Info.=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 !
=A0------------------------------------------------------------------------= --------
=A0! R1=A0=A0=A0 R(1,2)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 2.3733=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically= =A0 !
=A0! R2=A0=A0=A0 R(1,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 2.3733=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 = !
=A0! R3=A0=A0=A0 R(1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.1764=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! = R4=A0=A0=A0 R(2,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.334= 2=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R5=A0= =A0=A0 R(2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0794=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R6=A0=A0=A0 R(2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.0794=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! = R7=A0=A0=A0 R(3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.079= 4=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R8=A0= =A0=A0 R(3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.0794=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A1=A0=A0=A0 A(2,1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 163.6749= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A2=A0= =A0=A0 A(3,1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 163.6749=A0=A0=A0=A0= =A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A3=A0=A0=A0 A(1,2,= 4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.885=A0=A0=A0=A0=A0=A0=A0=A0= =A0 calculate D2E/DX2 analytically=A0 !
=A0! A4=A0=A0=A0 A(1,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.885= =A0=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A5= =A0=A0=A0 A(3,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2574=A0=A0=A0= =A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A6=A0=A0=A0 A(3= ,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573=A0=A0=A0=A0=A0=A0=A0= =A0 calculate D2E/DX2 analytically=A0 !
=A0! A7=A0=A0=A0 A(4,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 117.4749= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A8=A0= =A0=A0 A(1,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.8849=A0=A0=A0= =A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A9=A0=A0=A0 A(1= ,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.8849=A0=A0=A0=A0=A0=A0= =A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A10=A0=A0 A(2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A11=A0=A0= A(2,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573=A0=A0=A0=A0=A0=A0= =A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A12=A0=A0 A(6,3,7)=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 117.475=A0=A0=A0=A0=A0=A0=A0=A0=A0 calcul= ate D2E/DX2 analytically=A0 !
=A0! D1=A0=A0=A0 D(8,1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -59.9033=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D2=A0=A0=A0 = D(8,1,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 59.9033=A0=A0=A0=A0=A0=A0=A0= =A0 calculate D2E/DX2 analytically=A0 !
=A0! D3=A0=A0=A0 D(8,1,3,6)=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 59.9033=A0=A0=A0=A0=A0=A0=A0=A0 calculate= D2E/DX2 analytically=A0 !
=A0! D4=A0=A0=A0 D(8,1,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -59.9033=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D5=A0=A0=A0 = D(4,2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.0001=A0=A0=A0=A0=A0=A0=A0= =A0 calculate D2E/DX2 analytically=A0 !
=A0! D6=A0=A0=A0 D(4,2,3,7)=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 178.7987=A0=A0=A0=A0=A0=A0=A0=A0 calculate D= 2E/DX2 analytically=A0 !
=A0! D7=A0=A0=A0 D(5,2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -178.7987=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D8=A0=A0=A0 = D(5,2,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.0001=A0=A0=A0=A0=A0=A0= =A0=A0 calculate D2E/DX2 analytically=A0 !
=A0--------------------------= ------------------------------------------------------
=A0Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07
=A0Number= of steps in this run=3D=A0=A0 2 maximum allowed number of steps=3D=A0=A0 2= .
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGrad

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 Input orientation:=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
=A0---------------------------------------------------------------------=A0Center=A0=A0=A0=A0 Atomic=A0=A0=A0=A0 Atomic=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Coordinates (Angstroms)
=A0Number=A0=A0=A0=A0 Number=A0=A0= =A0=A0=A0 Type=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 X=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Y=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Z
=A0----------------------= -----------------------------------------------
=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .000000=A0=A0=A0 -.562577=
=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0 -.667111=A0=A0 -2.840221<= br>=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .667111=A0=A0 -2.84022= 1
=A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .922653=A0=A0 -1.227184=A0=A0 -2.849894
= =A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.922653=A0=A0 -1.227183=A0=A0 -2.849894
=A0= =A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0= =A0=A0=A0=A0=A0=A0=A0=A0 .922653=A0=A0=A0 1.227183=A0=A0 -2.849893
=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.922653=A0=A0=A0 1.227183=A0=A0 -2.849893
= =A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0 35=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .000000=A0=A0=A0 1.613844
= =A0--------------------------------------------------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Distance matrix (= angstroms):
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1= =A0=A0=A0=A0=A0=A0=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0= =A0=A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 5
=A0=A0=A0=A0 1=A0 Li=A0=A0= =A0 .000000
=A0=A0=A0=A0 2=A0 C=A0=A0=A0 2.373331=A0=A0=A0 .000000
= =A0=A0=A0=A0 3=A0 C=A0=A0=A0 2.373331=A0=A0 1.334222=A0=A0=A0 .000000
=A0=A0=A0=A0 4=A0 H=A0=A0=A0 2.754830=A0=A0 1.079381=A0=A0 2.107068=A0=A0= =A0 .000000
=A0=A0=A0=A0 5=A0 H=A0=A0=A0 2.754830=A0=A0 1.079381=A0=A0 2= .107067=A0=A0 1.845306=A0=A0=A0 .000000
=A0=A0=A0=A0 6=A0 H=A0=A0=A0 2.7= 54829=A0=A0 2.107067=A0=A0 1.079381=A0=A0 2.454367=A0=A0 3.070679
=A0=A0= =A0=A0 7=A0 H=A0=A0=A0 2.754829=A0=A0 2.107067=A0=A0 1.079381=A0=A0 3.07067= 9=A0=A0 2.454366
=A0=A0=A0=A0 8=A0 Br=A0=A0 2.176421=A0=A0 4.503746=A0=A0 4.503746=A0=A0 4.7= 20405=A0=A0 4.720405
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 8
=A0= =A0=A0=A0 6=A0 H=A0=A0=A0=A0 .000000
=A0=A0=A0=A0 7=A0 H=A0=A0=A0 1.8453= 06=A0=A0=A0 .000000
=A0=A0=A0=A0 8=A0 Br=A0=A0 4.720404=A0=A0 4.720404= =A0=A0=A0 .000000
=A0Symmetry turned off by external request.
=A0Stoichiometry=A0=A0=A0 C2= H4BrLi
=A0Framework group=A0 C1[X(C2H4BrLi)]
=A0Deg. of freedom=A0=A0= =A0 18
=A0Full point group=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 C1=A0=A0=A0=A0=A0 NOp=A0=A0 1
=A0Rotational constants (GHZ):=A0=A0= =A0=A0 25.0389152=A0=A0=A0=A0=A0 1.2011742=A0=A0=A0=A0=A0 1.1643131
=A0Standard basis: Aug-CC-pVTZ (5D, 7F)
=A0Integral buffers will be=A0= =A0=A0 131072 words long.
=A0Raffenetti 1 integral format.
=A0Two-ele= ctron integral symmetry is turned off.
=A0=A0 289 basis functions,=A0=A0= 594 primitive gaussians,=A0=A0 334 cartesian basis functions
=A0=A0=A0 27 alpha electrons=A0=A0=A0=A0=A0=A0 27 beta electrons
=A0=A0= =A0=A0=A0=A0 nuclear repulsion energy=A0=A0=A0=A0=A0=A0 134.3265034789 Hart= rees.
=A0NAtoms=3D=A0=A0=A0 8 NActive=3D=A0=A0=A0 8 NUniq=3D=A0=A0=A0 8 = SFac=3D 1.00D+00 NAtFMM=3D=A0=A0 60 Big=3DF
=A0One-electron integrals co= mputed using PRISM.
=A0NBasis=3D=A0=A0 289 RedAO=3D T=A0 NBF=3D=A0=A0 289
=A0NBsUse=3D=A0=A0= 289 1.00D-06 NBFU=3D=A0=A0 289
=A0Initial guess read from the checkpoin= t file:
=A0c2h4-libr.chk
=A0Requested convergence on RMS density matr= ix=3D1.00D-08 within 128 cycles.
=A0Requested convergence on MAX density matrix=3D1.00D-06.
=A0Requested = convergence on=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 energy=3D1.00D-06.
= =A0No special actions if energy rises.
=A0Keep R1 integrals in memory in= canonical form, NReq=3D=A0 1586098096.
=A0SCF Done:=A0 E(RHF) =3D=A0 -2658.07990981=A0=A0=A0=A0 A.U. after=A0=A0= =A0 1 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0= =A0 .4473D-09=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0000
=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .0000
=A0Range= of M.O.s used for correlation:=A0=A0=A0=A0 1=A0=A0 289
=A0NBasis=3D=A0= =A0 289 NAE=3D=A0=A0=A0 27 NBE=3D=A0=A0=A0 27 NFC=3D=A0=A0=A0=A0 0 NFV=3D= =A0=A0=A0=A0 0
=A0NROrb=3D=A0=A0=A0 289 NOA=3D=A0=A0=A0 27 NOB=3D=A0=A0=A0 27 NVA=3D=A0=A0= 262 NVB=3D=A0=A0 262

=A0**** Warning!!: The largest alpha MO coeffi= cient is=A0=A0 .12976703D+03

=A0Disk-based method using ON**2 memory= for 27 occupieds at a time.
=A0Permanent disk used for amplitudes=3D=A0= =A0=A0 62042517 words.
=A0Estimated scratch disk usage=3D=A0 1832038674 words.
=A0Actual=A0=A0= =A0 scratch disk usage=3D=A0 1767535378 words.
=A0JobTyp=3D1 Pass=A0 1:= =A0 I=3D=A0=A0 1 to=A0 27 NPSUse=3D=A0 4 ParTrn=3DT ParDer=3DT DoDerP=3DT.<= br>=A0(rs|ai) integrals will be sorted in core.
=A0Spin components of T(2) and E(2):
=A0=A0=A0=A0 alpha-alpha T2 =3D=A0= =A0=A0=A0=A0=A0=A0 .2510784930D-01 E2=3D=A0=A0=A0=A0=A0 -.8366303626D-01=A0=A0=A0=A0 alpha-beta=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .1519244622D+00 E2= =3D=A0=A0=A0=A0=A0 -.5222112138D+00
=A0=A0=A0=A0 beta-beta=A0=A0 T2 =3D= =A0=A0=A0=A0=A0=A0=A0 .2510784930D-01 E2=3D=A0=A0=A0=A0=A0 -.8366303626D-01=
=A0ANorm=3D=A0=A0=A0=A0 .1096421525D+01
=A0E2 =3D=A0=A0=A0=A0 -.68953728= 64D+00 EUMP2 =3D=A0=A0=A0=A0 -.26587694470964D+04
=A0G2DrvN: will do=A0= =A0=A0 9 centers at a time, making=A0=A0=A0 1 passes doing MaxLOS=3D3.
= =A0FoFDir/FoFCou used for L=3D0 through L=3D3.
=A0DoAtom=3DTTTTTTTT
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to electric f= ield.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 with respect to dipo= le field.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect = to nuclear coordinates.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Store integrals in m= emory, NReq=3D=A0 1566891398.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 There are=A0 27 degrees of freedom in the 1st o= rder CPHF.
=A0=A0=A0 24 vectors were produced by pass=A0 0.
=A0AX wil= l form=A0 24 AO Fock derivatives at one time.
=A0=A0=A0 24 vectors were = produced by pass=A0 1.
=A0=A0=A0 24 vectors were produced by pass=A0 2.<= br> =A0=A0=A0 24 vectors were produced by pass=A0 3.
=A0=A0=A0 24 vectors we= re produced by pass=A0 4.
=A0=A0=A0 24 vectors were produced by pass=A0 = 5.
=A0=A0=A0 21 vectors were produced by pass=A0 6.
=A0=A0=A0=A0 4 ve= ctors were produced by pass=A0 7.
=A0=A0=A0=A0 3 vectors were produced b= y pass=A0 8.
=A0=A0=A0=A0 2 vectors were produced by pass=A0 9.
=A0Inv2:=A0 IOpt=3D 1= Iter=3D 1 AM=3D 2.47D-15 Conv=3D 1.00D-12.
=A0Inverted reduced A of dim= ension=A0 174 with in-core refinement.
=A0End of Minotr Frequency-depend= ent properties file=A0=A0 721 does not exist.
=A0MDV=3D=A0 2684354560.
=A0Form MO integral derivatives with frozen-act= ive canonical formalism.
=A0Discarding MO integrals.
=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Reordered first order wavefunction length =3D=A0=A0= =A0 100082952
=A0In DefCFB: NBatch=3D=A0 1, ICI=3D 27, ICA=3D262, LFMax= =3D 66


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Proble= m3:



**** Warning!!: The largest alpha MO coefficient is=A0= =A0 .13620197D+03

=A0Disk-based method using ON**2 memory for 16 occ= upieds at a time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 34184416 words.
=A0Est= imated scratch disk usage=3D=A0 1772629040 words.
=A0Actual=A0=A0=A0 scr= atch disk usage=3D=A0 1709794864 words.
=A0JobTyp=3D1 Pass=A0 1:=A0 I=3D= =A0=A0 1 to=A0 16 NPSUse=3D=A0 4 ParTrn=3DT ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%= %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Proble= m 4:

=A0SCF Done:=A0 E(RHF) =3D=A0 -177.901305028=A0=A0= =A0=A0 A.U. after=A0=A0=A0 1 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0=A0 .6245D-08=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0014
=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .0000
=A0Range of M.O.s used = for correlation:=A0=A0=A0=A0 1=A0=A0 322
=A0NBasis=3D=A0=A0 322 NAE=3D= =A0=A0=A0 16 NBE=3D=A0=A0=A0 16 NFC=3D=A0=A0=A0=A0 0 NFV=3D=A0=A0=A0=A0 0=A0NROrb=3D=A0=A0=A0 322 NOA=3D=A0=A0=A0 16 NOB=3D=A0=A0=A0 16 NVA=3D=A0= =A0 306 NVB=3D=A0=A0 306

=A0**** Warning!!: The largest alpha MO coefficient is=A0=A0 .13038893D= +03

=A0Disk-based method using ON**2 memory for 16 occupieds at a ti= me.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 29570616 words.=A0Estimated scratch disk usage=3D=A0 1480302606 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0 1427912718 words.
=A0JobTyp= =3D1 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 16 NPSUse=3D=A0 8 ParTrn=3DT ParDer= =3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.
=A0Spin= components of T(2) and E(2):
=A0=A0=A0=A0 alpha-alpha T2 =3D=A0=A0=A0= =A0=A0=A0=A0 .2904017371D-01 E2=3D=A0=A0=A0=A0=A0 -.8459722255D-01
=A0=A0=A0=A0 alpha-beta=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .1814531987D+00 E2= =3D=A0=A0=A0=A0=A0 -.6002855110D+00
=A0=A0=A0=A0 beta-beta=A0=A0 T2 =3D= =A0=A0=A0=A0=A0=A0=A0 .2904017371D-01 E2=3D=A0=A0=A0=A0=A0 -.8459722255D-01=
=A0ANorm=3D=A0=A0=A0=A0 .1113343409D+01
=A0E2 =3D=A0=A0=A0=A0 -.7694= 799561D+00 EUMP2 =3D=A0=A0=A0=A0 -.17867078498428D+03
=A0G2DrvN: will do=A0=A0 10 centers at a time, making=A0=A0=A0 1 passes doi= ng MaxLOS=3D3.
=A0FoFDir/FoFCou used for L=3D0 through L=3D3.
=A0DoAt= om=3DTTTTTTTTT
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with res= pect to electric field.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 wi= th respect to dipole field.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to nuclear co= ordinates.
=A0Symmetry not used in FoFDir.
=A0MinBra=3D 0 MaxBra=3D 3= Meth=3D 1.
=A0IRaf=3D=A0=A0=A0=A0=A0=A0 0 NMat=3D=A0 30 IRICut=3D=A0=A0= =A0=A0=A0 30 DoRegI=3DT DoRafI=3DT ISym2E=3D 0 JSym2E=3D0.


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<= br>



With regards;
=A0 Ph. D. student
=A0 IISc banga= lore-12
=A0 Official E-mail: shahi%%ipc.iisc.ernet= .in
shahi.abhishek1984%%gmail.com
--000e0cd32816451fb7048bb9ec81-- From owner-chemistry@ccl.net Mon Jul 19 08:04:00 2010 From: "Prasenjit SEAL prasenjit.seal++crm2.uhp-nancy.fr" To: CCL Subject: CCL:G: Problem in freq calculation Message-Id: <-42305-100719062844-19942-ZAC60OtRbMotbLTkF0RMCA]|[server.ccl.net> X-Original-From: Prasenjit SEAL Content-Type: multipart/alternative; boundary="------------030601010702020900080404" Date: Mon, 19 Jul 2010 12:28:20 +0200 MIME-Version: 1.0 Sent to CCL by: Prasenjit SEAL [prasenjit.seal^^^crm2.uhp-nancy.fr] This is a multi-part message in MIME format. --------------030601010702020900080404 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Dear Abhishek, You can run the frequency calculations separately after optimizing the system. Sometimes memory problem might occurs during frequency calculations along with geometry optimization. Best regards, Prasenjit On 7/19/2010 11:09 AM, ABHISHEK SHAHI shahi.abhishek1984__gmail.com wrote: > Dear All, > I have a kind of problem in frequency calculation.Generally I > have given "*# MP2=full/aug-cc-PVTZ opt=(maxcycle=100) freq scf=tight > nosymm" *command. Here,optimization steps are completed but Problem in > frequency calculation . Jobs are terminated on the way without any > error massage.I give some end point of my calculation here.Please help me. > > Thank a lot ....... > * > > > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > Problem 1: > > > ***************************************** > Gaussian 03: IBM64-G03RevC.02 12-Jun-2004 > 18-Jul-2010 > ****************************************** > %chk=/home/hpcscratch/ipcabsh/ch3-licch.chk > %nproc=4 > Will use up to 4 processors via shared memory. > %mem=20GB > -------------------------------------------- > # MP2=full/aug-cc-PVTZ freq scf=tight nosymm > -------------------------------------------- > 1/10=4,30=1,38=1/1,3; > 2/15=1,17=6,18=5,40=1/2; > 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1/1,2,3; > 4//1; > 5/5=2,32=2,38=5/2; > 8/6=3,8=1,10=90,19=11/1; > 9/15=3,16=-3/6; > 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; > 10/6=2,21=1,31=1/2; > 8/6=4,8=1,10=90,19=11/11,4; > 10/5=1,20=4,31=1/2; > 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; > 6/7=2,8=2,9=2,10=2/1; > 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; > 1/10=4,30=1/3; > 99//99; > ------------- > xxxxxxxxxxxxx > ------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 2 > 6 -0.04357 0.0005 2.99451 > 1 -1.1159 -0.02932 3.07005 > 1 0.51712 -0.91235 3.08818 > 1 0.46598 0.94248 3.08918 > 3 -0.02429 0.00013 0.61715 > 6 -0.00898 -0.00013 -1.28061 > 6 0.00099 -0.00029 -2.51437 > 1 0.00957 -0.00042 -3.57443 > > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 > Number of steps in this run= 2 maximum allowed number of steps= 2. > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 6 0 -.043571 .000498 2.994510 > 2 1 0 -1.115895 -.029318 3.070047 > 3 1 0 .517125 -.912351 3.088175 > 4 1 0 .465977 .942477 3.089178 > 5 3 0 -.024290 .000125 .617146 > 6 6 0 -.008976 -.000129 -1.280613 > 7 6 0 .000989 -.000290 -2.514370 > 8 1 0 .009574 -.000423 -3.574431 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 5 > 1 C .000000 > 2 H 1.075395 .000000 > 3 H 1.075382 1.856564 .000000 > 4 H 1.075140 1.856629 1.855533 .000000 > 5 Li 2.377442 2.684994 2.689187 2.690601 .000000 > 6 C 4.275263 4.489361 4.493911 4.495460 1.897821 > 7 C 5.509060 5.695084 5.699716 5.701296 3.131618 > 8 H 6.569156 6.739184 6.743852 6.745447 4.191714 > 6 7 8 > 6 C .000000 > 7 C 1.233797 .000000 > 8 H 2.293893 1.060096 .000000 > Symmetry turned off by external request. > Stoichiometry C3H4Li(2) > Framework group C1[X(C3H4Li)] > Deg. of freedom 18 > Full point group C1 NOp 1 > Rotational constants (GHZ): 145.5343914 2.0282254 2.0282039 > Standard basis: Aug-CC-pVTZ (5D, 7F) > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned off. > 276 basis functions, 404 primitive gaussians, 320 cartesian > basis functions > 13 alpha electrons 12 beta electrons > nuclear repulsion energy 56.1747487758 Hartrees. > NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F > One-electron integrals computed using PRISM. > NBasis= 276 RedAO= T NBF= 276 > NBsUse= 276 1.00D-06 NBFU= 276 > Harris functional with IExCor= 205 diagonalized for initial guess. > ExpMin= 7.59D-03 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 > IRadAn= 5 AccDes= 0.00D+00 > HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > of initial guess= .7500 > 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. > Keep R1 and R2 integrals in memory in canonical form, NReq= 2656757778. > SCF Done: E(UHF) = -123.314825575 A.U. after 17 cycles > Convg = .2203D-08 -V/T = 2.0013 > S**2 = .7606 > Annihilation of the first spin contaminant: > S**2 before annihilation .7606, after .7501 > Range of M.O.s used for correlation: 1 276 > NBasis= 276 NAE= 13 NBE= 12 NFC= 0 NFV= 0 > NROrb= 276 NOA= 13 NOB= 12 NVA= 263 NVB= 264 > > **** Warning!!: The largest alpha MO coefficient is .13680538D+03 > > > **** Warning!!: The largest beta MO coefficient is .13584080D+03 > > Disk-based method using ON**2 memory for 13 occupieds at a time. > Permanent disk used for amplitudes= 15809982 words. > Estimated scratch disk usage= 737817912 words. > Actual scratch disk usage= 711675192 words. > JobTyp=2 Pass 1: I= 1 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. > (rs|ai) integrals will be sorted in core. > Actual scratch disk usage= 711675192 words. > JobTyp=3 Pass 1: I= 1 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. > (rs|ai) integrals will be sorted in core.* > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* > Problem 2:* > > 1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2 > 010\0\\# MP2=FULL/AUG-CC-PVTZ OPT=(MAXCYCLE=100) FREQ NOSYMM SCF=TIGHT > \\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111 > ,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0 > .922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653, > 1.227183,-2.849893\Br,0.,0.,1.613844\\Version=IBM64-G03RevC.02\HF=-265 > 8.0799098\MP2=-2658.7694471\RMSD=2.903e-09\RMSF=1.152e-05\Dipole=0.,0. > ,-3.3814698\PG=C01 [X(C2H4Br1Li1)]\\~~ > > > SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER > Job cpu time: 0 days 1 hours 27 minutes 3.9 seconds. > File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= > 12 Scr= 1 > Normal termination of Gaussian 03 at Thu Jul 8 15:32:37 2010. > Link1: Proceeding to internal job step number 2. > ---------------------------------------------------------------------- > #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(Full)/Aug-CC-pVTZ F > req > ---------------------------------------------------------------------- > 1/6=100,10=4,29=7,30=1,38=1,40=1,46=1/1,3; > 2/15=1,40=1/2; > 3/5=16,6=1,7=10,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; > 4/5=1,7=1/1; > 5/5=2,32=2,38=6/2; > 8/6=3,8=1,10=90,19=11/1; > 9/15=3,16=-3/6; > 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; > 10/6=2,21=1,31=1/2; > 8/6=4,8=1,10=90,19=11/11,4; > 10/5=1,20=4,31=1/2; > 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; > 6/7=2,8=2,9=2,10=2/1; > 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; > 1/6=100,10=4,30=1,46=1/3; > 99//99; > ----------------------------- > xxxxxxxxxxTitle Card Required > ----------------------------- > Redundant internal coordinates taken from checkpoint file: > c2h4-libr.chk > Charge = 0 Multiplicity = 1 > Li,0,0.,0.,-0.562577 > C,0,0.,-0.667111,-2.840221 > C,0,0.,0.667111,-2.840221 > H,0,0.922653,-1.227184,-2.849894 > H,0,-0.922653,-1.227183,-2.849894 > H,0,0.922653,1.227183,-2.849893 > H,0,-0.922653,1.227183,-2.849893 > Br,0,0.,0.,1.613844 > Recover connectivity data from disk. > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > ---------------------------- > ! Initial Parameters ! > ! (Angstroms and Degrees) ! > -------------------------- > -------------------------- > ! Name Definition Value Derivative > Info. ! > -------------------------------------------------------------------------------- > ! R1 R(1,2) 2.3733 calculate D2E/DX2 > analytically ! > ! R2 R(1,3) 2.3733 calculate D2E/DX2 > analytically ! > ! R3 R(1,8) 2.1764 calculate D2E/DX2 > analytically ! > ! R4 R(2,3) 1.3342 calculate D2E/DX2 > analytically ! > ! R5 R(2,4) 1.0794 calculate D2E/DX2 > analytically ! > ! R6 R(2,5) 1.0794 calculate D2E/DX2 > analytically ! > ! R7 R(3,6) 1.0794 calculate D2E/DX2 > analytically ! > ! R8 R(3,7) 1.0794 calculate D2E/DX2 > analytically ! > ! A1 A(2,1,8) 163.6749 calculate D2E/DX2 > analytically ! > ! A2 A(3,1,8) 163.6749 calculate D2E/DX2 > analytically ! > ! A3 A(1,2,4) 98.885 calculate D2E/DX2 > analytically ! > ! A4 A(1,2,5) 98.885 calculate D2E/DX2 > analytically ! > ! A5 A(3,2,4) 121.2574 calculate D2E/DX2 > analytically ! > ! A6 A(3,2,5) 121.2573 calculate D2E/DX2 > analytically ! > ! A7 A(4,2,5) 117.4749 calculate D2E/DX2 > analytically ! > ! A8 A(1,3,6) 98.8849 calculate D2E/DX2 > analytically ! > ! A9 A(1,3,7) 98.8849 calculate D2E/DX2 > analytically ! > ! A10 A(2,3,6) 121.2573 calculate D2E/DX2 > analytically ! > ! A11 A(2,3,7) 121.2573 calculate D2E/DX2 > analytically ! > ! A12 A(6,3,7) 117.475 calculate D2E/DX2 > analytically ! > ! D1 D(8,1,2,4) -59.9033 calculate D2E/DX2 > analytically ! > ! D2 D(8,1,2,5) 59.9033 calculate D2E/DX2 > analytically ! > ! D3 D(8,1,3,6) 59.9033 calculate D2E/DX2 > analytically ! > ! D4 D(8,1,3,7) -59.9033 calculate D2E/DX2 > analytically ! > ! D5 D(4,2,3,6) -0.0001 calculate D2E/DX2 > analytically ! > ! D6 D(4,2,3,7) 178.7987 calculate D2E/DX2 > analytically ! > ! D7 D(5,2,3,6) -178.7987 calculate D2E/DX2 > analytically ! > ! D8 D(5,2,3,7) 0.0001 calculate D2E/DX2 > analytically ! > -------------------------------------------------------------------------------- > Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 > Number of steps in this run= 2 maximum allowed number of steps= 2. > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 3 0 .000000 .000000 -.562577 > 2 6 0 .000000 -.667111 -2.840221 > 3 6 0 .000000 .667111 -2.840221 > 4 1 0 .922653 -1.227184 -2.849894 > 5 1 0 -.922653 -1.227183 -2.849894 > 6 1 0 .922653 1.227183 -2.849893 > 7 1 0 -.922653 1.227183 -2.849893 > 8 35 0 .000000 .000000 1.613844 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 5 > 1 Li .000000 > 2 C 2.373331 .000000 > 3 C 2.373331 1.334222 .000000 > 4 H 2.754830 1.079381 2.107068 .000000 > 5 H 2.754830 1.079381 2.107067 1.845306 .000000 > 6 H 2.754829 2.107067 1.079381 2.454367 3.070679 > 7 H 2.754829 2.107067 1.079381 3.070679 2.454366 > 8 Br 2.176421 4.503746 4.503746 4.720405 4.720405 > 6 7 8 > 6 H .000000 > 7 H 1.845306 .000000 > 8 Br 4.720404 4.720404 .000000 > Symmetry turned off by external request. > Stoichiometry C2H4BrLi > Framework group C1[X(C2H4BrLi)] > Deg. of freedom 18 > Full point group C1 NOp 1 > Rotational constants (GHZ): 25.0389152 1.2011742 1.1643131 > Standard basis: Aug-CC-pVTZ (5D, 7F) > Integral buffers will be 131072 words long. > Raffenetti 1 integral format. > Two-electron integral symmetry is turned off. > 289 basis functions, 594 primitive gaussians, 334 cartesian > basis functions > 27 alpha electrons 27 beta electrons > nuclear repulsion energy 134.3265034789 Hartrees. > NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F > One-electron integrals computed using PRISM. > NBasis= 289 RedAO= T NBF= 289 > NBsUse= 289 1.00D-06 NBFU= 289 > Initial guess read from the checkpoint file: > c2h4-libr.chk > 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. > Keep R1 integrals in memory in canonical form, NReq= 1586098096. > SCF Done: E(RHF) = -2658.07990981 A.U. after 1 cycles > Convg = .4473D-09 -V/T = 2.0000 > S**2 = .0000 > Range of M.O.s used for correlation: 1 289 > NBasis= 289 NAE= 27 NBE= 27 NFC= 0 NFV= 0 > NROrb= 289 NOA= 27 NOB= 27 NVA= 262 NVB= 262 > > **** Warning!!: The largest alpha MO coefficient is .12976703D+03 > > Disk-based method using ON**2 memory for 27 occupieds at a time. > Permanent disk used for amplitudes= 62042517 words. > Estimated scratch disk usage= 1832038674 words. > Actual scratch disk usage= 1767535378 words. > JobTyp=1 Pass 1: I= 1 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. > (rs|ai) integrals will be sorted in core. > Spin components of T(2) and E(2): > alpha-alpha T2 = .2510784930D-01 E2= -.8366303626D-01 > alpha-beta T2 = .1519244622D+00 E2= -.5222112138D+00 > beta-beta T2 = .2510784930D-01 E2= -.8366303626D-01 > ANorm= .1096421525D+01 > E2 = -.6895372864D+00 EUMP2 = -.26587694470964D+04 > G2DrvN: will do 9 centers at a time, making 1 passes doing > MaxLOS=3. > FoFDir/FoFCou used for L=0 through L=3. > DoAtom=TTTTTTTT > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > Store integrals in memory, NReq= 1566891398. > There are 27 degrees of freedom in the 1st order CPHF. > 24 vectors were produced by pass 0. > AX will form 24 AO Fock derivatives at one time. > 24 vectors were produced by pass 1. > 24 vectors were produced by pass 2. > 24 vectors were produced by pass 3. > 24 vectors were produced by pass 4. > 24 vectors were produced by pass 5. > 21 vectors were produced by pass 6. > 4 vectors were produced by pass 7. > 3 vectors were produced by pass 8. > 2 vectors were produced by pass 9. > Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. > Inverted reduced A of dimension 174 with in-core refinement. > End of Minotr Frequency-dependent properties file 721 does not exist. > MDV= 2684354560. > Form MO integral derivatives with frozen-active canonical formalism. > Discarding MO integrals. > Reordered first order wavefunction length = 100082952 > In DefCFB: NBatch= 1, ICI= 27, ICA=262, LFMax= 66 > > > *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Problem3: > > > > **** Warning!!: The largest alpha MO coefficient is .13620197D+03 > > Disk-based method using ON**2 memory for 16 occupieds at a time. > Permanent disk used for amplitudes= 34184416 words. > Estimated scratch disk usage= 1772629040 words. > Actual scratch disk usage= 1709794864 words. > JobTyp=1 Pass 1: I= 1 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. > (rs|ai) integrals will be sorted in core.* > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > *Problem 4:* > > SCF Done: E(RHF) = -177.901305028 A.U. after 1 cycles > Convg = .6245D-08 -V/T = 2.0014 > S**2 = .0000 > Range of M.O.s used for correlation: 1 322 > NBasis= 322 NAE= 16 NBE= 16 NFC= 0 NFV= 0 > NROrb= 322 NOA= 16 NOB= 16 NVA= 306 NVB= 306 > > **** Warning!!: The largest alpha MO coefficient is .13038893D+03 > > Disk-based method using ON**2 memory for 16 occupieds at a time. > Permanent disk used for amplitudes= 29570616 words. > Estimated scratch disk usage= 1480302606 words. > Actual scratch disk usage= 1427912718 words. > JobTyp=1 Pass 1: I= 1 to 16 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. > (rs|ai) integrals will be sorted in core. > Spin components of T(2) and E(2): > alpha-alpha T2 = .2904017371D-01 E2= -.8459722255D-01 > alpha-beta T2 = .1814531987D+00 E2= -.6002855110D+00 > beta-beta T2 = .2904017371D-01 E2= -.8459722255D-01 > ANorm= .1113343409D+01 > E2 = -.7694799561D+00 EUMP2 = -.17867078498428D+03 > G2DrvN: will do 10 centers at a time, making 1 passes doing > MaxLOS=3. > FoFDir/FoFCou used for L=0 through L=3. > DoAtom=TTTTTTTTT > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > Symmetry not used in FoFDir. > MinBra= 0 MaxBra= 3 Meth= 1. > IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 0 > JSym2E=0. > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > > > > With regards; > ABHISHEK SHAHI > Ph. D. student > Department of Inorganic and Physical Chemistry > IISc bangalore-12 > Lab No.: 080-2293-2384(lab) > Official E-mail: shahi~~ipc.iisc.ernet.in > > CC: shahi.abhishek1984~~gmail.com > -- Prasenjit Seal Post-Doctoral Research Fellow CRM2 Université Henri Poincaré - Nancy I B.P. 239 F-54506 Vandoeuvre-les-Nancy, France --------------030601010702020900080404 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Abhishek,

You can run the frequency calculations separately after optimizing the system. Sometimes memory problem might occurs during frequency calculations along with geometry optimization.

Best regards,
Prasenjit

On 7/19/2010 11:09 AM, ABHISHEK SHAHI shahi.abhishek1984__gmail.com wrote:
Dear All,
     I have a kind of problem in frequency calculation.Generally I have given "# MP2=full/aug-cc-PVTZ opt=(maxcycle=100) freq scf=tight nosymm" command. Here,optimization steps are completed but Problem in frequency calculation . Jobs are terminated on the way without any error massage.I give some end point of my calculation here.Please help me.

Thank a lot .......






~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Problem 1:


*****************************************
 Gaussian 03:  IBM64-G03RevC.02 12-Jun-2004
                18-Jul-2010
 ******************************************
 %chk=/home/hpcscratch/ipcabsh/ch3-licch.chk
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=20GB
 --------------------------------------------
 # MP2=full/aug-cc-PVTZ freq scf=tight nosymm
 --------------------------------------------
 1/10=4,30=1,38=1/1,3;
 2/15=1,17=6,18=5,40=1/2;
 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1/1,2,3;
 4//1;
 5/5=2,32=2,38=5/2;
 8/6=3,8=1,10=90,19=11/1;
 9/15=3,16=-3/6;
 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10;
 10/6=2,21=1,31=1/2;
 8/6=4,8=1,10=90,19=11/11,4;
 10/5=1,20=4,31=1/2;
 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12;
 6/7=2,8=2,9=2,10=2/1;
 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 -------------
 xxxxxxxxxxxxx
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 2
 6                    -0.04357   0.0005    2.99451
 1                    -1.1159   -0.02932   3.07005
 1                     0.51712  -0.91235   3.08818
 1                     0.46598   0.94248   3.08918
 3                    -0.02429   0.00013   0.61715
 6                    -0.00898  -0.00013  -1.28061
 6                     0.00099  -0.00029  -2.51437
 1                     0.00957  -0.00042  -3.57443
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=   2 maximum allowed number of steps=   2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          6             0        -.043571     .000498    2.994510
    2          1             0       -1.115895    -.029318    3.070047
    3          1             0         .517125    -.912351    3.088175
    4          1             0         .465977     .942477    3.089178
    5          3             0        -.024290     .000125     .617146
    6          6             0        -.008976    -.000129   -1.280613
    7          6             0         .000989    -.000290   -2.514370
    8          1             0         .009574    -.000423   -3.574431
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C     .000000
     2  H    1.075395    .000000
     3  H    1.075382   1.856564    .000000
     4  H    1.075140   1.856629   1.855533    .000000
     5  Li   2.377442   2.684994   2.689187   2.690601    .000000
     6  C    4.275263   4.489361   4.493911   4.495460   1.897821
     7  C    5.509060   5.695084   5.699716   5.701296   3.131618
     8  H    6.569156   6.739184   6.743852   6.745447   4.191714
                    6          7          8
     6  C     .000000
     7  C    1.233797    .000000
     8  H    2.293893   1.060096    .000000
 Symmetry turned off by external request.
 Stoichiometry    C3H4Li(2)
 Framework group  C1[X(C3H4Li)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Rotational constants (GHZ):    145.5343914      2.0282254      2.0282039
 Standard basis: Aug-CC-pVTZ (5D, 7F)
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned off.
   276 basis functions,   404 primitive gaussians,   320 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        56.1747487758 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=   276 RedAO= T  NBF=   276
 NBsUse=   276 1.00D-06 NBFU=   276
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 7.59D-03 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 <S**2> of initial guess=  .7500
 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.
 Keep R1 and R2 integrals in memory in canonical form, NReq=  2656757778.
 SCF Done:  E(UHF) =  -123.314825575     A.U. after   17 cycles
             Convg  =     .2203D-08             -V/T =  2.0013
             S**2   =    .7606
 Annihilation of the first spin contaminant:
 S**2 before annihilation      .7606,   after      .7501
 Range of M.O.s used for correlation:     1   276
 NBasis=   276 NAE=    13 NBE=    12 NFC=     0 NFV=     0
 NROrb=    276 NOA=    13 NOB=    12 NVA=   263 NVB=   264

 **** Warning!!: The largest alpha MO coefficient is   .13680538D+03


 **** Warning!!: The largest beta MO coefficient is   .13584080D+03

 Disk-based method using ON**2 memory for 13 occupieds at a time.
 Permanent disk used for amplitudes=    15809982 words.
 Estimated scratch disk usage=   737817912 words.
 Actual    scratch disk usage=   711675192 words.
 JobTyp=2 Pass  1:  I=   1 to  13 NPSUse=  4 ParTrn=T ParDer=T DoDerP=T.
 (rs|ai) integrals will be sorted in core.
 Actual    scratch disk usage=   711675192 words.
 JobTyp=3 Pass  1:  I=   1 to  12 NPSUse=  4 ParTrn=T ParDer=T DoDerP=T.
 (rs|ai) integrals will be sorted in core.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Problem 2:

1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2
 010\0\\# MP2=FULL/AUG-CC-PVTZ OPT=(MAXCYCLE=100) FREQ NOSYMM SCF=TIGHT
 \\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111
 ,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0
 .922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653,
 1.227183,-2.849893\Br,0.,0.,1.613844\\Version=IBM64-G03RevC.02\HF=-265
 8.0799098\MP2=-2658.7694471\RMSD=2.903e-09\RMSF=1.152e-05\Dipole=0.,0.
 ,-3.3814698\PG=C01 [X(C2H4Br1Li1)]\\~~


 SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER
 Job cpu time:  0 days  1 hours 27 minutes  3.9 seconds.
 File lengths (MBytes):  RWF=     43 Int=      0 D2E=      0 Chk=     12 Scr=      1
 Normal termination of Gaussian 03 at Thu Jul  8 15:32:37 2010.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(Full)/Aug-CC-pVTZ F
 req
 ----------------------------------------------------------------------
 1/6=100,10=4,29=7,30=1,38=1,40=1,46=1/1,3;
 2/15=1,40=1/2;
 3/5=16,6=1,7=10,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3;
 4/5=1,7=1/1;
 5/5=2,32=2,38=6/2;
 8/6=3,8=1,10=90,19=11/1;
 9/15=3,16=-3/6;
 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10;
 10/6=2,21=1,31=1/2;
 8/6=4,8=1,10=90,19=11/11,4;
 10/5=1,20=4,31=1/2;
 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12;
 6/7=2,8=2,9=2,10=2/1;
 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16;
 1/6=100,10=4,30=1,46=1/3;
 99//99;
 -----------------------------
 xxxxxxxxxxTitle Card Required
 -----------------------------
 Redundant internal coordinates taken from checkpoint file:
 c2h4-libr.chk
 Charge =  0 Multiplicity = 1
 Li,0,0.,0.,-0.562577
 C,0,0.,-0.667111,-2.840221
 C,0,0.,0.667111,-2.840221
 H,0,0.922653,-1.227184,-2.849894
 H,0,-0.922653,-1.227183,-2.849894
 H,0,0.922653,1.227183,-2.849893
 H,0,-0.922653,1.227183,-2.849893
 Br,0,0.,0.,1.613844
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  2.3733         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  2.3733         calculate D2E/DX2 analytically  !
 ! R3    R(1,8)                  2.1764         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.3342         calculate D2E/DX2 analytically  !
 ! R5    R(2,4)                  1.0794         calculate D2E/DX2 analytically  !
 ! R6    R(2,5)                  1.0794         calculate D2E/DX2 analytically  !
 ! R7    R(3,6)                  1.0794         calculate D2E/DX2 analytically  !
 ! R8    R(3,7)                  1.0794         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,8)              163.6749         calculate D2E/DX2 analytically  !
 ! A2    A(3,1,8)              163.6749         calculate D2E/DX2 analytically  !
 ! A3    A(1,2,4)               98.885          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,5)               98.885          calculate D2E/DX2 analytically  !
 ! A5    A(3,2,4)              121.2574         calculate D2E/DX2 analytically  !
 ! A6    A(3,2,5)              121.2573         calculate D2E/DX2 analytically  !
 ! A7    A(4,2,5)              117.4749         calculate D2E/DX2 analytically  !
 ! A8    A(1,3,6)               98.8849         calculate D2E/DX2 analytically  !
 ! A9    A(1,3,7)               98.8849         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,6)              121.2573         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,7)              121.2573         calculate D2E/DX2 analytically  !
 ! A12   A(6,3,7)              117.475          calculate D2E/DX2 analytically  !
 ! D1    D(8,1,2,4)            -59.9033         calculate D2E/DX2 analytically  !
 ! D2    D(8,1,2,5)             59.9033         calculate D2E/DX2 analytically  !
 ! D3    D(8,1,3,6)             59.9033         calculate D2E/DX2 analytically  !
 ! D4    D(8,1,3,7)            -59.9033         calculate D2E/DX2 analytically  !
 ! D5    D(4,2,3,6)             -0.0001         calculate D2E/DX2 analytically  !
 ! D6    D(4,2,3,7)            178.7987         calculate D2E/DX2 analytically  !
 ! D7    D(5,2,3,6)           -178.7987         calculate D2E/DX2 analytically  !
 ! D8    D(5,2,3,7)              0.0001         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=   2 maximum allowed number of steps=   2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          3             0         .000000     .000000    -.562577
    2          6             0         .000000    -.667111   -2.840221
    3          6             0         .000000     .667111   -2.840221
    4          1             0         .922653   -1.227184   -2.849894
    5          1             0        -.922653   -1.227183   -2.849894
    6          1             0         .922653    1.227183   -2.849893
    7          1             0        -.922653    1.227183   -2.849893
    8         35             0         .000000     .000000    1.613844
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Li    .000000
     2  C    2.373331    .000000
     3  C    2.373331   1.334222    .000000
     4  H    2.754830   1.079381   2.107068    .000000
     5  H    2.754830   1.079381   2.107067   1.845306    .000000
     6  H    2.754829   2.107067   1.079381   2.454367   3.070679
     7  H    2.754829   2.107067   1.079381   3.070679   2.454366
     8  Br   2.176421   4.503746   4.503746   4.720405   4.720405
                    6          7          8
     6  H     .000000
     7  H    1.845306    .000000
     8  Br   4.720404   4.720404    .000000
 Symmetry turned off by external request.
 Stoichiometry    C2H4BrLi
 Framework group  C1[X(C2H4BrLi)]
 Deg. of freedom    18
 Full point group                 C1      NOp   1
 Rotational constants (GHZ):     25.0389152      1.2011742      1.1643131
 Standard basis: Aug-CC-pVTZ (5D, 7F)
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned off.
   289 basis functions,   594 primitive gaussians,   334 cartesian basis functions
    27 alpha electrons       27 beta electrons
       nuclear repulsion energy       134.3265034789 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00D+00 NAtFMM=   60 Big=F
 One-electron integrals computed using PRISM.
 NBasis=   289 RedAO= T  NBF=   289
 NBsUse=   289 1.00D-06 NBFU=   289
 Initial guess read from the checkpoint file:
 c2h4-libr.chk
 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.
 Keep R1 integrals in memory in canonical form, NReq=  1586098096.
 SCF Done:  E(RHF) =  -2658.07990981     A.U. after    1 cycles
             Convg  =     .4473D-09             -V/T =  2.0000
             S**2   =    .0000
 Range of M.O.s used for correlation:     1   289
 NBasis=   289 NAE=    27 NBE=    27 NFC=     0 NFV=     0
 NROrb=    289 NOA=    27 NOB=    27 NVA=   262 NVB=   262

 **** Warning!!: The largest alpha MO coefficient is   .12976703D+03

 Disk-based method using ON**2 memory for 27 occupieds at a time.
 Permanent disk used for amplitudes=    62042517 words.
 Estimated scratch disk usage=  1832038674 words.
 Actual    scratch disk usage=  1767535378 words.
 JobTyp=1 Pass  1:  I=   1 to  27 NPSUse=  4 ParTrn=T ParDer=T DoDerP=T.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =        .2510784930D-01 E2=      -.8366303626D-01
     alpha-beta  T2 =        .1519244622D+00 E2=      -.5222112138D+00
     beta-beta   T2 =        .2510784930D-01 E2=      -.8366303626D-01
 ANorm=     .1096421525D+01
 E2 =     -.6895372864D+00 EUMP2 =     -.26587694470964D+04
 G2DrvN: will do    9 centers at a time, making    1 passes doing MaxLOS=3.
 FoFDir/FoFCou used for L=0 through L=3.
 DoAtom=TTTTTTTT
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Store integrals in memory, NReq=  1566891398.
          There are  27 degrees of freedom in the 1st order CPHF.
    24 vectors were produced by pass  0.
 AX will form  24 AO Fock derivatives at one time.
    24 vectors were produced by pass  1.
    24 vectors were produced by pass  2.
    24 vectors were produced by pass  3.
    24 vectors were produced by pass  4.
    24 vectors were produced by pass  5.
    21 vectors were produced by pass  6.
     4 vectors were produced by pass  7.
     3 vectors were produced by pass  8.
     2 vectors were produced by pass  9.
 Inv2:  IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12.
 Inverted reduced A of dimension  174 with in-core refinement.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 MDV=  2684354560.
 Form MO integral derivatives with frozen-active canonical formalism.
 Discarding MO integrals.
             Reordered first order wavefunction length =    100082952
 In DefCFB: NBatch=  1, ICI= 27, ICA=262, LFMax= 66


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Problem3:



**** Warning!!: The largest alpha MO coefficient is   .13620197D+03

 Disk-based method using ON**2 memory for 16 occupieds at a time.
 Permanent disk used for amplitudes=    34184416 words.
 Estimated scratch disk usage=  1772629040 words.
 Actual    scratch disk usage=  1709794864 words.
 JobTyp=1 Pass  1:  I=   1 to  16 NPSUse=  4 ParTrn=T ParDer=T DoDerP=T.
 (rs|ai) integrals will be sorted in core.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~


Problem 4:

 SCF Done:  E(RHF) =  -177.901305028     A.U. after    1 cycles
             Convg  =     .6245D-08             -V/T =  2.0014
             S**2   =    .0000
 Range of M.O.s used for correlation:     1   322
 NBasis=   322 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=    322 NOA=    16 NOB=    16 NVA=   306 NVB=   306

 **** Warning!!: The largest alpha MO coefficient is   .13038893D+03

 Disk-based method using ON**2 memory for 16 occupieds at a time.
 Permanent disk used for amplitudes=    29570616 words.
 Estimated scratch disk usage=  1480302606 words.
 Actual    scratch disk usage=  1427912718 words.
 JobTyp=1 Pass  1:  I=   1 to  16 NPSUse=  8 ParTrn=T ParDer=T DoDerP=T.
 (rs|ai) integrals will be sorted in core.
 Spin components of T(2) and E(2):
     alpha-alpha T2 =        .2904017371D-01 E2=      -.8459722255D-01
     alpha-beta  T2 =        .1814531987D+00 E2=      -.6002855110D+00
     beta-beta   T2 =        .2904017371D-01 E2=      -.8459722255D-01
 ANorm=     .1113343409D+01
 E2 =     -.7694799561D+00 EUMP2 =     -.17867078498428D+03
 G2DrvN: will do   10 centers at a time, making    1 passes doing MaxLOS=3.
 FoFDir/FoFCou used for L=0 through L=3.
 DoAtom=TTTTTTTTT
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 3 Meth= 1.
 IRaf=       0 NMat=  30 IRICut=      30 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~





With regards;
  ABHISHEK SHAHI
  Ph. D. student
  Department of Inorganic and Physical Chemistry
  IISc bangalore-12
  Lab No.:  080-2293-2384(lab)
  Official E-mail: shahi~~ipc.iisc.ernet.in
  CC:  shahi.abhishek1984~~gmail.com

-- 
Prasenjit Seal
Post-Doctoral Research Fellow
CRM2
Université Henri Poincaré - Nancy I
B.P. 239
F-54506 Vandoeuvre-les-Nancy, France
--------------030601010702020900080404-- From owner-chemistry@ccl.net Mon Jul 19 09:16:00 2010 From: "ABHISHEK SHAHI shahi.abhishek1984[a]gmail.com" To: CCL Subject: CCL:G: Problem in freq calculation Message-Id: <-42306-100719091420-25476-ycqO2wT5vcc0PZbs5dROOQ%a%server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=000e0cd2be46d4ffe6048bbd5778 Date: Mon, 19 Jul 2010 18:44:04 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984]=[gmail.com] --000e0cd2be46d4ffe6048bbd5778 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Prasenjit & All , I have tried this trick but its did not work. Please , If possible then say me the reason of this error and then we can find the proper solutions.Your all suggestions will be appreciated and valuable(very much) for me. I have this problem since 2 weeks. thanks a lot ..... With regards; ABHISHEK SHAHI Ph. D. student Prof. E.Arunan's Group Department of Inorganic and Physical Chemistry IISc bangalore-12 : 080-2293-2384(lab) Official E-mail: shahi ~~ ipc.iisc.ernet.in CC: shahi.abhishek1984 ~~ gmail.com On Mon, Jul 19, 2010 at 3:58 PM, Prasenjit SEAL prasenjit.seal++ crm2.uhp-nancy.fr wrote: > Dear Abhishek, > > You can run the frequency calculations separately after optimizing the > system. Sometimes memory problem might occurs during frequency calculatio= ns > along with geometry optimization. > > Best regards, > Prasenjit > > > On 7/19/2010 11:09 AM, ABHISHEK SHAHI shahi.abhishek1984__gmail.com wrote= : > > > Dear All, > I have a kind of problem in frequency calculation.Generally I have > given "*# MP2=3Dfull/aug-cc-PVTZ opt=3D(maxcycle=3D100) freq scf=3Dtight = nosymm" *command. > Here,optimization steps are completed but Problem in frequency calculatio= n > . Jobs are terminated on the way without any error massage.I give some en= d > point of my calculation here.Please help me. > > Thank a lot ....... > * > > > > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > Problem 1: > > > ***************************************** > Gaussian 03: IBM64-G03RevC.02 12-Jun-2004 > 18-Jul-2010 > ****************************************** > %chk=3D/home/hpcscratch/ipcabsh/ch3-licch.chk > %nproc=3D4 > Will use up to 4 processors via shared memory. > %mem=3D20GB > -------------------------------------------- > # MP2=3Dfull/aug-cc-PVTZ freq scf=3Dtight nosymm > -------------------------------------------- > 1/10=3D4,30=3D1,38=3D1/1,3; > 2/15=3D1,17=3D6,18=3D5,40=3D1/2; > 3/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1/1,2,3; > 4//1; > 5/5=3D2,32=3D2,38=3D5/2; > 8/6=3D3,8=3D1,10=3D90,19=3D11/1; > 9/15=3D3,16=3D-3/6; > 11/6=3D1,8=3D1,15=3D11,17=3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32= =3D6,42=3D3/1,2,10; > 10/6=3D2,21=3D1,31=3D1/2; > 8/6=3D4,8=3D1,10=3D90,19=3D11/11,4; > 10/5=3D1,20=3D4,31=3D1/2; > 11/12=3D2,14=3D11,16=3D1,28=3D-2,31=3D1,42=3D3/2,10,12; > 6/7=3D2,8=3D2,9=3D2,10=3D2/1; > 7/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,44=3D2/1,2,3,16; > 1/10=3D4,30=3D1/3; > 99//99; > ------------- > xxxxxxxxxxxxx > ------------- > Symbolic Z-matrix: > Charge =3D 0 Multiplicity =3D 2 > 6 -0.04357 0.0005 2.99451 > 1 -1.1159 -0.02932 3.07005 > 1 0.51712 -0.91235 3.08818 > 1 0.46598 0.94248 3.08918 > 3 -0.02429 0.00013 0.61715 > 6 -0.00898 -0.00013 -1.28061 > 6 0.00099 -0.00029 -2.51437 > 1 0.00957 -0.00042 -3.57443 > > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07 > Number of steps in this run=3D 2 maximum allowed number of steps=3D = 2. > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 6 0 -.043571 .000498 2.994510 > 2 1 0 -1.115895 -.029318 3.070047 > 3 1 0 .517125 -.912351 3.088175 > 4 1 0 .465977 .942477 3.089178 > 5 3 0 -.024290 .000125 .617146 > 6 6 0 -.008976 -.000129 -1.280613 > 7 6 0 .000989 -.000290 -2.514370 > 8 1 0 .009574 -.000423 -3.574431 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 5 > 1 C .000000 > 2 H 1.075395 .000000 > 3 H 1.075382 1.856564 .000000 > 4 H 1.075140 1.856629 1.855533 .000000 > 5 Li 2.377442 2.684994 2.689187 2.690601 .000000 > 6 C 4.275263 4.489361 4.493911 4.495460 1.897821 > 7 C 5.509060 5.695084 5.699716 5.701296 3.131618 > 8 H 6.569156 6.739184 6.743852 6.745447 4.191714 > 6 7 8 > 6 C .000000 > 7 C 1.233797 .000000 > 8 H 2.293893 1.060096 .000000 > Symmetry turned off by external request. > Stoichiometry C3H4Li(2) > Framework group C1[X(C3H4Li)] > Deg. of freedom 18 > Full point group C1 NOp 1 > Rotational constants (GHZ): 145.5343914 2.0282254 2.0282039 > Standard basis: Aug-CC-pVTZ (5D, 7F) > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned off. > 276 basis functions, 404 primitive gaussians, 320 cartesian basis > functions > 13 alpha electrons 12 beta electrons > nuclear repulsion energy 56.1747487758 Hartrees. > NAtoms=3D 8 NActive=3D 8 NUniq=3D 8 SFac=3D 1.00D+00 NAtFMM=3D = 60 Big=3DF > One-electron integrals computed using PRISM. > NBasis=3D 276 RedAO=3D T NBF=3D 276 > NBsUse=3D 276 1.00D-06 NBFU=3D 276 > Harris functional with IExCor=3D 205 diagonalized for initial guess. > ExpMin=3D 7.59D-03 ExpMax=3D 8.24D+03 ExpMxC=3D 2.81D+02 IAcc=3D3 IRadAn= =3D > 5 AccDes=3D 0.00D+00 > HarFok: IExCor=3D 205 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D1 > ScaDFX=3D 1.000000 1.000000 1.000000 1.000000 > of initial guess=3D .7500 > Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles= . > Requested convergence on MAX density matrix=3D1.00D-06. > Requested convergence on energy=3D1.00D-06. > No special actions if energy rises. > Keep R1 and R2 integrals in memory in canonical form, NReq=3D 265675777= 8. > SCF Done: E(UHF) =3D -123.314825575 A.U. after 17 cycles > Convg =3D .2203D-08 -V/T =3D 2.0013 > S**2 =3D .7606 > Annihilation of the first spin contaminant: > S**2 before annihilation .7606, after .7501 > Range of M.O.s used for correlation: 1 276 > NBasis=3D 276 NAE=3D 13 NBE=3D 12 NFC=3D 0 NFV=3D 0 > NROrb=3D 276 NOA=3D 13 NOB=3D 12 NVA=3D 263 NVB=3D 264 > > **** Warning!!: The largest alpha MO coefficient is .13680538D+03 > > > **** Warning!!: The largest beta MO coefficient is .13584080D+03 > > Disk-based method using ON**2 memory for 13 occupieds at a time. > Permanent disk used for amplitudes=3D 15809982 words. > Estimated scratch disk usage=3D 737817912 words. > Actual scratch disk usage=3D 711675192 words. > JobTyp=3D2 Pass 1: I=3D 1 to 13 NPSUse=3D 4 ParTrn=3DT ParDer=3DT = DoDerP=3DT. > (rs|ai) integrals will be sorted in core. > Actual scratch disk usage=3D 711675192 words. > JobTyp=3D3 Pass 1: I=3D 1 to 12 NPSUse=3D 4 ParTrn=3DT ParDer=3DT = DoDerP=3DT. > (rs|ai) integrals will be sorted in core.* > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > * > Problem 2:* > > 1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2 > 010\0\\# MP2=3DFULL/AUG-CC-PVTZ OPT=3D(MAXCYCLE=3D100) FREQ NOSYMM SCF= =3DTIGHT > \\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111 > ,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0 > .922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653, > 1.227183,-2.849893\Br,0.,0.,1.613844\\Version=3DIBM64-G03RevC.02\HF=3D-2= 65 > 8.0799098\MP2=3D-2658.7694471\RMSD=3D2.903e-09\RMSF=3D1.152e-05\Dipole= =3D0.,0. > ,-3.3814698\PG=3DC01 [X(C2H4Br1Li1)]\\~~ > > > SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER > Job cpu time: 0 days 1 hours 27 minutes 3.9 seconds. > File lengths (MBytes): RWF=3D 43 Int=3D 0 D2E=3D 0 Chk=3D= 12 > Scr=3D 1 > Normal termination of Gaussian 03 at Thu Jul 8 15:32:37 2010. > Link1: Proceeding to internal job step number 2. > ---------------------------------------------------------------------- > #N Geom=3DAllCheck Guess=3DRead SCRF=3DCheck GenChk RMP2(Full)/Aug-CC-pV= TZ F > req > ---------------------------------------------------------------------- > 1/6=3D100,10=3D4,29=3D7,30=3D1,38=3D1,40=3D1,46=3D1/1,3; > 2/15=3D1,40=3D1/2; > 3/5=3D16,6=3D1,7=3D10,11=3D1,16=3D1,25=3D1,30=3D1,70=3D2,71=3D2/1,2,3; > 4/5=3D1,7=3D1/1; > 5/5=3D2,32=3D2,38=3D6/2; > 8/6=3D3,8=3D1,10=3D90,19=3D11/1; > 9/15=3D3,16=3D-3/6; > 11/6=3D1,8=3D1,15=3D11,17=3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32= =3D6,42=3D3/1,2,10; > 10/6=3D2,21=3D1,31=3D1/2; > 8/6=3D4,8=3D1,10=3D90,19=3D11/11,4; > 10/5=3D1,20=3D4,31=3D1/2; > 11/12=3D2,14=3D11,16=3D1,28=3D-2,31=3D1,42=3D3/2,10,12; > 6/7=3D2,8=3D2,9=3D2,10=3D2/1; > 7/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,44=3D2/1,2,3,16; > 1/6=3D100,10=3D4,30=3D1,46=3D1/3; > 99//99; > ----------------------------- > xxxxxxxxxxTitle Card Required > ----------------------------- > Redundant internal coordinates taken from checkpoint file: > c2h4-libr.chk > Charge =3D 0 Multiplicity =3D 1 > Li,0,0.,0.,-0.562577 > C,0,0.,-0.667111,-2.840221 > C,0,0.,0.667111,-2.840221 > H,0,0.922653,-1.227184,-2.849894 > H,0,-0.922653,-1.227183,-2.849894 > H,0,0.922653,1.227183,-2.849893 > H,0,-0.922653,1.227183,-2.849893 > Br,0,0.,0.,1.613844 > Recover connectivity data from disk. > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > ---------------------------- > ! Initial Parameters ! > ! (Angstroms and Degrees) ! > -------------------------- > -------------------------- > ! Name Definition Value Derivative > Info. ! > > ------------------------------------------------------------------------= -------- > ! R1 R(1,2) 2.3733 calculate D2E/DX2 > analytically ! > ! R2 R(1,3) 2.3733 calculate D2E/DX2 > analytically ! > ! R3 R(1,8) 2.1764 calculate D2E/DX2 > analytically ! > ! R4 R(2,3) 1.3342 calculate D2E/DX2 > analytically ! > ! R5 R(2,4) 1.0794 calculate D2E/DX2 > analytically ! > ! R6 R(2,5) 1.0794 calculate D2E/DX2 > analytically ! > ! R7 R(3,6) 1.0794 calculate D2E/DX2 > analytically ! > ! R8 R(3,7) 1.0794 calculate D2E/DX2 > analytically ! > ! A1 A(2,1,8) 163.6749 calculate D2E/DX2 > analytically ! > ! A2 A(3,1,8) 163.6749 calculate D2E/DX2 > analytically ! > ! A3 A(1,2,4) 98.885 calculate D2E/DX2 > analytically ! > ! A4 A(1,2,5) 98.885 calculate D2E/DX2 > analytically ! > ! A5 A(3,2,4) 121.2574 calculate D2E/DX2 > analytically ! > ! A6 A(3,2,5) 121.2573 calculate D2E/DX2 > analytically ! > ! A7 A(4,2,5) 117.4749 calculate D2E/DX2 > analytically ! > ! A8 A(1,3,6) 98.8849 calculate D2E/DX2 > analytically ! > ! A9 A(1,3,7) 98.8849 calculate D2E/DX2 > analytically ! > ! A10 A(2,3,6) 121.2573 calculate D2E/DX2 > analytically ! > ! A11 A(2,3,7) 121.2573 calculate D2E/DX2 > analytically ! > ! A12 A(6,3,7) 117.475 calculate D2E/DX2 > analytically ! > ! D1 D(8,1,2,4) -59.9033 calculate D2E/DX2 > analytically ! > ! D2 D(8,1,2,5) 59.9033 calculate D2E/DX2 > analytically ! > ! D3 D(8,1,3,6) 59.9033 calculate D2E/DX2 > analytically ! > ! D4 D(8,1,3,7) -59.9033 calculate D2E/DX2 > analytically ! > ! D5 D(4,2,3,6) -0.0001 calculate D2E/DX2 > analytically ! > ! D6 D(4,2,3,7) 178.7987 calculate D2E/DX2 > analytically ! > ! D7 D(5,2,3,6) -178.7987 calculate D2E/DX2 > analytically ! > ! D8 D(5,2,3,7) 0.0001 calculate D2E/DX2 > analytically ! > > ------------------------------------------------------------------------= -------- > Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07 > Number of steps in this run=3D 2 maximum allowed number of steps=3D = 2. > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 3 0 .000000 .000000 -.562577 > 2 6 0 .000000 -.667111 -2.840221 > 3 6 0 .000000 .667111 -2.840221 > 4 1 0 .922653 -1.227184 -2.849894 > 5 1 0 -.922653 -1.227183 -2.849894 > 6 1 0 .922653 1.227183 -2.849893 > 7 1 0 -.922653 1.227183 -2.849893 > 8 35 0 .000000 .000000 1.613844 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 5 > 1 Li .000000 > 2 C 2.373331 .000000 > 3 C 2.373331 1.334222 .000000 > 4 H 2.754830 1.079381 2.107068 .000000 > 5 H 2.754830 1.079381 2.107067 1.845306 .000000 > 6 H 2.754829 2.107067 1.079381 2.454367 3.070679 > 7 H 2.754829 2.107067 1.079381 3.070679 2.454366 > 8 Br 2.176421 4.503746 4.503746 4.720405 4.720405 > 6 7 8 > 6 H .000000 > 7 H 1.845306 .000000 > 8 Br 4.720404 4.720404 .000000 > Symmetry turned off by external request. > Stoichiometry C2H4BrLi > Framework group C1[X(C2H4BrLi)] > Deg. of freedom 18 > Full point group C1 NOp 1 > Rotational constants (GHZ): 25.0389152 1.2011742 1.1643131 > Standard basis: Aug-CC-pVTZ (5D, 7F) > Integral buffers will be 131072 words long. > Raffenetti 1 integral format. > Two-electron integral symmetry is turned off. > 289 basis functions, 594 primitive gaussians, 334 cartesian basis > functions > 27 alpha electrons 27 beta electrons > nuclear repulsion energy 134.3265034789 Hartrees. > NAtoms=3D 8 NActive=3D 8 NUniq=3D 8 SFac=3D 1.00D+00 NAtFMM=3D = 60 Big=3DF > One-electron integrals computed using PRISM. > NBasis=3D 289 RedAO=3D T NBF=3D 289 > NBsUse=3D 289 1.00D-06 NBFU=3D 289 > Initial guess read from the checkpoint file: > c2h4-libr.chk > Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles= . > Requested convergence on MAX density matrix=3D1.00D-06. > Requested convergence on energy=3D1.00D-06. > No special actions if energy rises. > Keep R1 integrals in memory in canonical form, NReq=3D 1586098096. > SCF Done: E(RHF) =3D -2658.07990981 A.U. after 1 cycles > Convg =3D .4473D-09 -V/T =3D 2.0000 > S**2 =3D .0000 > Range of M.O.s used for correlation: 1 289 > NBasis=3D 289 NAE=3D 27 NBE=3D 27 NFC=3D 0 NFV=3D 0 > NROrb=3D 289 NOA=3D 27 NOB=3D 27 NVA=3D 262 NVB=3D 262 > > **** Warning!!: The largest alpha MO coefficient is .12976703D+03 > > Disk-based method using ON**2 memory for 27 occupieds at a time. > Permanent disk used for amplitudes=3D 62042517 words. > Estimated scratch disk usage=3D 1832038674 words. > Actual scratch disk usage=3D 1767535378 words. > JobTyp=3D1 Pass 1: I=3D 1 to 27 NPSUse=3D 4 ParTrn=3DT ParDer=3DT = DoDerP=3DT. > (rs|ai) integrals will be sorted in core. > Spin components of T(2) and E(2): > alpha-alpha T2 =3D .2510784930D-01 E2=3D -.8366303626D-0= 1 > alpha-beta T2 =3D .1519244622D+00 E2=3D -.5222112138D+0= 0 > beta-beta T2 =3D .2510784930D-01 E2=3D -.8366303626D-0= 1 > ANorm=3D .1096421525D+01 > E2 =3D -.6895372864D+00 EUMP2 =3D -.26587694470964D+04 > G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS= =3D3. > FoFDir/FoFCou used for L=3D0 through L=3D3. > DoAtom=3DTTTTTTTT > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > Store integrals in memory, NReq=3D 1566891398. > There are 27 degrees of freedom in the 1st order CPHF. > 24 vectors were produced by pass 0. > AX will form 24 AO Fock derivatives at one time. > 24 vectors were produced by pass 1. > 24 vectors were produced by pass 2. > 24 vectors were produced by pass 3. > 24 vectors were produced by pass 4. > 24 vectors were produced by pass 5. > 21 vectors were produced by pass 6. > 4 vectors were produced by pass 7. > 3 vectors were produced by pass 8. > 2 vectors were produced by pass 9. > Inv2: IOpt=3D 1 Iter=3D 1 AM=3D 2.47D-15 Conv=3D 1.00D-12. > Inverted reduced A of dimension 174 with in-core refinement. > End of Minotr Frequency-dependent properties file 721 does not exist. > MDV=3D 2684354560. > Form MO integral derivatives with frozen-active canonical formalism. > Discarding MO integrals. > Reordered first order wavefunction length =3D 100082952 > In DefCFB: NBatch=3D 1, ICI=3D 27, ICA=3D262, LFMax=3D 66 > > > * > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Problem3: > > > > **** Warning!!: The largest alpha MO coefficient is .13620197D+03 > > Disk-based method using ON**2 memory for 16 occupieds at a time. > Permanent disk used for amplitudes=3D 34184416 words. > Estimated scratch disk usage=3D 1772629040 words. > Actual scratch disk usage=3D 1709794864 words. > JobTyp=3D1 Pass 1: I=3D 1 to 16 NPSUse=3D 4 ParTrn=3DT ParDer=3DT = DoDerP=3DT. > (rs|ai) integrals will be sorted in core.* > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > *Problem 4:* > > SCF Done: E(RHF) =3D -177.901305028 A.U. after 1 cycles > Convg =3D .6245D-08 -V/T =3D 2.0014 > S**2 =3D .0000 > Range of M.O.s used for correlation: 1 322 > NBasis=3D 322 NAE=3D 16 NBE=3D 16 NFC=3D 0 NFV=3D 0 > NROrb=3D 322 NOA=3D 16 NOB=3D 16 NVA=3D 306 NVB=3D 306 > > **** Warning!!: The largest alpha MO coefficient is .13038893D+03 > > Disk-based method using ON**2 memory for 16 occupieds at a time. > Permanent disk used for amplitudes=3D 29570616 words. > Estimated scratch disk usage=3D 1480302606 words. > Actual scratch disk usage=3D 1427912718 words. > JobTyp=3D1 Pass 1: I=3D 1 to 16 NPSUse=3D 8 ParTrn=3DT ParDer=3DT = DoDerP=3DT. > (rs|ai) integrals will be sorted in core. > Spin components of T(2) and E(2): > alpha-alpha T2 =3D .2904017371D-01 E2=3D -.8459722255D-0= 1 > alpha-beta T2 =3D .1814531987D+00 E2=3D -.6002855110D+0= 0 > beta-beta T2 =3D .2904017371D-01 E2=3D -.8459722255D-0= 1 > ANorm=3D .1113343409D+01 > E2 =3D -.7694799561D+00 EUMP2 =3D -.17867078498428D+03 > G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS= =3D3. > FoFDir/FoFCou used for L=3D0 through L=3D3. > DoAtom=3DTTTTTTTTT > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > Symmetry not used in FoFDir. > MinBra=3D 0 MaxBra=3D 3 Meth=3D 1. > IRaf=3D 0 NMat=3D 30 IRICut=3D 30 DoRegI=3DT DoRafI=3DT ISym= 2E=3D 0 > JSym2E=3D0. > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > > > > With regards; > ABHISHEK SHAHI > Ph. D. student > Department of Inorganic and Physical Chemistry > IISc bangalore-12 > Lab No.: 080-2293-2384(lab) > Official E-mail: shahi~~ipc.iisc.ernet.in > CC: shahi.abhishek1984~~gmail.com > > > -- > Prasenjit Seal > Post-Doctoral Research Fellow > CRM2 > Universit=E9 Henri Poincar=E9 - Nancy I > B.P. 239 > F-54506 Vandoeuvre-les-Nancy, France > > --000e0cd2be46d4ffe6048bbd5778 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Prasenjit & All ,

=A0=A0=A0 I have tried this trick but it= s did not work. Please , If possible then say me the reason of this error a= nd then we can find the proper solutions.Your all suggestions will be appre= ciated and valuable(very much) for me. I have this problem since 2 weeks.= =A0
thanks a lot .....




=A0
With regards;=A0 ABHISHEK SHAHI
=A0 Ph. D. student
=A0 Prof.= E.Arunan's Group
=A0 Department of Inorganic and Physical Chemistry
=A0 IISc bangalore-12=
=A0=A0:=A0 080-2293-2384(lab)
=A0 Official E-mail: <= a href=3D"mailto:shahi ~~ ipc.iisc.ernet.in" target=3D"_blank">shahi ~~ ipc.iisc.= ernet.in
=A0 CC:=A0 shahi.abhishek1984 ~~ gmail.com


On Mon, Jul 19, 2010 at 3:58 PM, Prasenj= it SEAL prasenjit.seal++crm2.uhp-nancy= .fr <ow= ner-chemistry ~~ ccl.net> wrote:
=20
Dear Abhishek,

You can run the frequency calculations separately after optimizing the system. Sometimes memory problem might occurs during frequency calculations along with geometry optimization.

Best regards,
Prasenjit


On 7/19/2010 11:09 AM, ABHISHEK SHAHI shahi.abhishek1984__gmail.com wrote:
Dear All,
=A0=A0=A0=A0 I have a kind of problem in frequency calculation.Generally I = have given "# MP2=3Dfull/aug-cc-PVTZ opt=3D(maxcycle=3D100) freq scf=3Dtight nosymm" command. Here,optimization steps are completed but Problem in frequency calculation . Jobs are terminated on the way without any error massage.I give some end point of my calculation here.Please help me.

Thank a lot .......






~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Problem 1:


*****************************************
=A0Gaussian 03:=A0 IBM64-G03RevC.02 12-Jun-2004
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 18-Jul-2010
=A0******************************************
=A0%chk=3D/home/hpcscratch/ipcabsh/ch3-licch.chk
=A0%nproc=3D4
=A0Will use up to=A0=A0=A0 4 processors via shared memory.
=A0%mem=3D20GB
=A0--------------------------------------------
=A0# MP2=3Dfull/aug-cc-PVTZ freq scf=3Dtight nosymm
=A0--------------------------------------------
=A01/10=3D4,30=3D1,38=3D1/1,3;
=A02/15=3D1,17=3D6,18=3D5,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1/1,2,3;
=A04//1;
=A05/5=3D2,32=3D2,38=3D5/2;
=A08/6=3D3,8=3D1,10=3D90,19=3D11/1;
=A09/15=3D3,16=3D-3/6;
=A011/6=3D1,8=3D1,15=3D11,17=3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32= =3D6,42=3D3/1,2,10;
=A010/6=3D2,21=3D1,31=3D1/2;
=A08/6=3D4,8=3D1,10=3D90,19=3D11/11,4;
=A010/5=3D1,20=3D4,31=3D1/2;
=A011/12=3D2,14=3D11,16=3D1,28=3D-2,31=3D1,42=3D3/2,10,12;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A07/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,44=3D2/1,2,3,16;
=A01/10=3D4,30=3D1/3;
=A099//99;
=A0-------------
=A0xxxxxxxxxxxxx
=A0-------------
=A0Symbolic Z-matrix:
=A0Charge =3D=A0 0 Multiplicity =3D 2
=A06=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.04357=A0= =A0 0.0005=A0=A0=A0 2.99451
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.1159=A0=A0= -0.02932=A0=A0 3.07005
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.51712=A0= -0.91235=A0=A0 3.08818
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.46598=A0= =A0 0.94248=A0=A0 3.08918
=A03=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.02429=A0= =A0 0.00013=A0=A0 0.61715
=A06=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.00898=A0 -= 0.00013=A0 -1.28061
=A06=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00099=A0= -0.00029=A0 -2.51437
=A01=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00957=A0= -0.00042=A0 -3.57443
=A0

=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=
=A0Berny optimization.
=A0Initialization pass.
=A0Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07
=A0Number of steps in this run=3D=A0=A0 2 maximum allowed number of steps= =3D=A0=A0 2.
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= Input orientation:=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0
=A0--------------------------------------------------------------------- =A0Center=A0=A0=A0=A0 Atomic=A0=A0=A0=A0 Atomic=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Coordinates (Angstroms)
=A0Number=A0=A0=A0=A0 Number=A0=A0=A0=A0=A0 Type=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 X=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Y=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 Z
=A0--------------------------------------------------------------------- =A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.043571=A0=A0=A0=A0 .000498=A0=A0=A0 2.994510 =A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0 -1.115895=A0=A0=A0 -.029318=A0=A0=A0 3.070047
=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .517125=A0=A0=A0 -.912351=A0=A0=A0 3.088175 =A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .465977=A0=A0=A0=A0 .942477=A0=A0=A0 3.089178=
=A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.024290=A0=A0=A0=A0 .000125=A0=A0=A0=A0 .617146=
=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.008976=A0=A0=A0 -.000129=A0=A0 -1.280613
=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000989=A0=A0=A0 -.000290=A0=A0 -2.514370
=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .009574=A0=A0=A0 -.000423=A0=A0 -3.574431
=A0--------------------------------------------------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Distance matrix (= angstroms):
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0= =A0=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 4=A0= =A0=A0=A0=A0=A0=A0=A0=A0 5
=A0=A0=A0=A0 1=A0 C=A0=A0=A0=A0 .000000
=A0=A0=A0=A0 2=A0 H=A0=A0=A0 1.075395=A0=A0=A0 .000000
=A0=A0=A0=A0 3=A0 H=A0=A0=A0 1.075382=A0=A0 1.856564=A0=A0=A0 .000000
=A0=A0=A0=A0 4=A0 H=A0=A0=A0 1.075140=A0=A0 1.856629=A0=A0 1.855533=A0=A0= =A0 .000000
=A0=A0=A0=A0 5=A0 Li=A0=A0 2.377442=A0=A0 2.684994=A0=A0 2.689187=A0=A0 2.6= 90601=A0=A0=A0 .000000
=A0=A0=A0=A0 6=A0 C=A0=A0=A0 4.275263=A0=A0 4.489361=A0=A0 4.493911=A0=A0 4= .495460=A0=A0 1.897821
=A0=A0=A0=A0 7=A0 C=A0=A0=A0 5.509060=A0=A0 5.695084=A0=A0 5.699716=A0=A0 5= .701296=A0=A0 3.131618
=A0=A0=A0=A0 8=A0 H=A0=A0=A0 6.569156=A0=A0 6.739184=A0=A0 6.743852=A0=A0 6= .745447=A0=A0 4.191714
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0= =A0=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 8
=A0=A0=A0=A0 6=A0 C=A0=A0=A0=A0 .000000
=A0=A0=A0=A0 7=A0 C=A0=A0=A0 1.233797=A0=A0=A0 .000000
=A0=A0=A0=A0 8=A0 H=A0=A0=A0 2.293893=A0=A0 1.060096=A0=A0=A0 .000000
=A0Symmetry turned off by external request.
=A0Stoichiometry=A0=A0=A0 C3H4Li(2)
=A0Framework group=A0 C1[X(C3H4Li)]
=A0Deg. of freedom=A0=A0=A0 18
=A0Full point group=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 C1=A0= =A0=A0=A0=A0 NOp=A0=A0 1
=A0Rotational constants (GHZ):=A0=A0=A0 145.5343914=A0=A0=A0=A0=A0 2.028225= 4=A0=A0=A0=A0=A0 2.0282039
=A0Standard basis: Aug-CC-pVTZ (5D, 7F)
=A0Integral buffers will be=A0=A0=A0 131072 words long.
=A0Raffenetti 2 integral format.
=A0Two-electron integral symmetry is turned off.
=A0=A0 276 basis functions,=A0=A0 404 primitive gaussians,=A0=A0 320 cartes= ian basis functions
=A0=A0=A0 13 alpha electrons=A0=A0=A0=A0=A0=A0 12 beta electrons
=A0=A0=A0=A0=A0=A0 nuclear repulsion energy=A0=A0=A0=A0=A0=A0=A0 56.1747487= 758 Hartrees.
=A0NAtoms=3D=A0=A0=A0 8 NActive=3D=A0=A0=A0 8 NUniq=3D=A0=A0=A0 8 SFac=3D 1= .00D+00 NAtFMM=3D=A0=A0 60 Big=3DF
=A0One-electron integrals computed using PRISM.
=A0NBasis=3D=A0=A0 276 RedAO=3D T=A0 NBF=3D=A0=A0 276
=A0NBsUse=3D=A0=A0 276 1.00D-06 NBFU=3D=A0=A0 276
=A0Harris functional with IExCor=3D=A0 205 diagonalized for initial guess.<= br> =A0ExpMin=3D 7.59D-03 ExpMax=3D 8.24D+03 ExpMxC=3D 2.81D+02 IAcc=3D3 IRadAn=3D=A0=A0=A0=A0=A0=A0=A0=A0 5 AccDes=3D 0.00D+00
=A0HarFok:=A0 IExCor=3D 205 AccDes=3D 0.00D+00 IRadAn=3D=A0=A0=A0=A0=A0=A0= =A0=A0 5 IDoV=3D1
=A0ScaDFX=3D=A0 1.000000=A0 1.000000=A0 1.000000=A0 1.000000
=A0<S**2> of initial guess=3D=A0 .7500
=A0Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles= .
=A0Requested convergence on MAX density matrix=3D1.00D-06.
=A0Requested convergence on=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 energy=3D1.= 00D-06.
=A0No special actions if energy rises.
=A0Keep R1 and R2 integrals in memory in canonical form, NReq=3D=A0 2656757778.
=A0SCF Done:=A0 E(UHF) =3D=A0 -123.314825575=A0=A0=A0=A0 A.U. after=A0=A0 1= 7 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0=A0 .2203D-08=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0013
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .7606
=A0Annihilation of the first spin contaminant:
=A0S**2 before annihilation=A0=A0=A0=A0=A0 .7606,=A0=A0 after=A0=A0=A0=A0= =A0 .7501
=A0Range of M.O.s used for correlation:=A0=A0=A0=A0 1=A0=A0 276
=A0NBasis=3D=A0=A0 276 NAE=3D=A0=A0=A0 13 NBE=3D=A0=A0=A0 12 NFC=3D=A0=A0= =A0=A0 0 NFV=3D=A0=A0=A0=A0 0
=A0NROrb=3D=A0=A0=A0 276 NOA=3D=A0=A0=A0 13 NOB=3D=A0=A0=A0 12 NVA=3D=A0=A0= 263 NVB=3D=A0=A0 264

=A0**** Warning!!: The largest alpha MO coefficient is=A0=A0 .13680538D+03<= br>

=A0**** Warning!!: The largest beta MO coefficient is=A0=A0 .13584080D+03
=A0Disk-based method using ON**2 memory for 13 occupieds at a time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 15809982 words.
=A0Estimated scratch disk usage=3D=A0=A0 737817912 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0=A0 711675192 words.
=A0JobTyp=3D2 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 13 NPSUse=3D=A0 4 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0=A0 711675192 words.
=A0JobTyp=3D3 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 12 NPSUse=3D=A0 4 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Problem 2:

1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2
=A0010\0\\# MP2=3DFULL/AUG-CC-PVTZ OPT=3D(MAXCYCLE=3D100) FREQ NOSYMM SCF= =3DTIGHT
=A0\\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111 =A0,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0 =A0.922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653, =A01.227183,-2.849893\Br,0.,0.,1.613844\\Version=3DIBM64-G03RevC.02\HF=3D-2= 65
=A08.0799098\MP2=3D-2658.7694471\RMSD=3D2.903e-09\RMSF=3D1.152e-05\Dipole= =3D0.,0.
=A0,-3.3814698\PG=3DC01 [X(C2H4Br1Li1)]\\~~


=A0SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER
=A0Job cpu time:=A0 0 days=A0 1 hours 27 minutes=A0 3.9 seconds.
=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 43 Int=3D=A0=A0=A0=A0=A0 0 = D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 12 Scr=3D=A0=A0=A0=A0=A0 1
=A0Normal termination of Gaussian 03 at Thu Jul=A0 8 15:32:37 2010.
=A0Link1:=A0 Proceeding to internal job step number=A0 2.
=A0---------------------------------------------------------------------- =A0#N Geom=3DAllCheck Guess=3DRead SCRF=3DCheck GenChk RMP2(Full)/Aug-CC-pV= TZ F
=A0req
=A0---------------------------------------------------------------------- =A01/6=3D100,10=3D4,29=3D7,30=3D1,38=3D1,40=3D1,46=3D1/1,3;
=A02/15=3D1,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D1,16=3D1,25=3D1,30=3D1,70=3D2,71=3D2/1,2,3; =A04/5=3D1,7=3D1/1;
=A05/5=3D2,32=3D2,38=3D6/2;
=A08/6=3D3,8=3D1,10=3D90,19=3D11/1;
=A09/15=3D3,16=3D-3/6;
=A011/6=3D1,8=3D1,15=3D11,17=3D11,24=3D-1,27=3D1,28=3D-2,29=3D300,31=3D1,32= =3D6,42=3D3/1,2,10;
=A010/6=3D2,21=3D1,31=3D1/2;
=A08/6=3D4,8=3D1,10=3D90,19=3D11/11,4;
=A010/5=3D1,20=3D4,31=3D1/2;
=A011/12=3D2,14=3D11,16=3D1,28=3D-2,31=3D1,42=3D3/2,10,12;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A07/8=3D1,10=3D1,12=3D2,25=3D1,30=3D1,44=3D2/1,2,3,16;
=A01/6=3D100,10=3D4,30=3D1,46=3D1/3;
=A099//99;
=A0-----------------------------
=A0xxxxxxxxxxTitle Card Required
=A0-----------------------------
=A0Redundant internal coordinates taken from checkpoint file:
=A0c2h4-libr.chk
=A0Charge =3D=A0 0 Multiplicity =3D 1
=A0Li,0,0.,0.,-0.562577
=A0C,0,0.,-0.667111,-2.840221
=A0C,0,0.,0.667111,-2.840221
=A0H,0,0.922653,-1.227184,-2.849894
=A0H,0,-0.922653,-1.227183,-2.849894
=A0H,0,0.922653,1.227183,-2.849893
=A0H,0,-0.922653,1.227183,-2.849893
=A0Br,0,0.,0.,1.613844
=A0Recover connectivity data from disk.

=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=
=A0Berny optimization.
=A0Initialization pass.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ----------------------------
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 !=A0=A0=A0 Initial Parameters=A0=A0=A0 !
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 ! (Angstroms and Degrees)=A0 !
=A0--------------------------=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 --------------------------
=A0! Name=A0 Definition=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Value=A0=A0= =A0=A0=A0=A0=A0=A0=A0 Derivative Info.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 !
=A0------------------------------------------------------------------------= --------
=A0! R1=A0=A0=A0 R(1,2)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.3733=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R2=A0=A0=A0 R(1,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.3733=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R3=A0=A0=A0 R(1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 2.1764=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R4=A0=A0=A0 R(2,3)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.3342=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R5=A0=A0=A0 R(2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.0794=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R6=A0=A0=A0 R(2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.0794=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R7=A0=A0=A0 R(3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.0794=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! R8=A0=A0=A0 R(3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 1.0794=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A1=A0=A0=A0 A(2,1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 163.6749= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A2=A0=A0=A0 A(3,1,8)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 163.6749= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A3=A0=A0=A0 A(1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.885= =A0=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A4=A0=A0=A0 A(1,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.885= =A0=A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A5=A0=A0=A0 A(3,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2574= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A6=A0=A0=A0 A(3,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A7=A0=A0=A0 A(4,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 117.4749= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A8=A0=A0=A0 A(1,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.8849= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A9=A0=A0=A0 A(1,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 98.8849= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A10=A0=A0 A(2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A11=A0=A0 A(2,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 121.2573=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! A12=A0=A0 A(6,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 117.475=A0= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D1=A0=A0=A0 D(8,1,2,4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -59.9033=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D2=A0=A0=A0 D(8,1,2,5)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 59.9033=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D3=A0=A0=A0 D(8,1,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 59.9033=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D4=A0=A0=A0 D(8,1,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -59.9033=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D5=A0=A0=A0 D(4,2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.0001=A0= =A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D6=A0=A0=A0 D(4,2,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 178.7987=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D7=A0=A0=A0 D(5,2,3,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -178.7987=A0=A0= =A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0! D8=A0=A0=A0 D(5,2,3,7)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.0001= =A0=A0=A0=A0=A0=A0=A0=A0 calculate D2E/DX2 analytically=A0 !
=A0------------------------------------------------------------------------= --------
=A0Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07
=A0Number of steps in this run=3D=A0=A0 2 maximum allowed number of steps= =3D=A0=A0 2.
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= Input orientation:=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0
=A0--------------------------------------------------------------------- =A0Center=A0=A0=A0=A0 Atomic=A0=A0=A0=A0 Atomic=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Coordinates (Angstroms)
=A0Number=A0=A0=A0=A0 Number=A0=A0=A0=A0=A0 Type=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 X=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Y=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 Z
=A0--------------------------------------------------------------------- =A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .000000=A0=A0=A0 -.562577=
=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0 -.667111=A0=A0 -2.840221
=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .667111=A0=A0 -2.840221 =A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .922653=A0=A0 -1.227184=A0=A0 -2.849894
=A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.922653=A0=A0 -1.227183=A0=A0 -2.849894
=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0=A0 .922653=A0=A0=A0 1.227183=A0=A0 -2.849893
=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 0=A0=A0=A0=A0=A0=A0=A0 -.922653=A0=A0=A0 1.227183=A0=A0 -2.849893
=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0 35=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = 0=A0=A0=A0=A0=A0=A0=A0=A0 .000000=A0=A0=A0=A0 .000000=A0=A0=A0 1.613844
=A0--------------------------------------------------------------------- =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Distance matrix (= angstroms):
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0= =A0=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 4=A0= =A0=A0=A0=A0=A0=A0=A0=A0 5
=A0=A0=A0=A0 1=A0 Li=A0=A0=A0 .000000
=A0=A0=A0=A0 2=A0 C=A0=A0=A0 2.373331=A0=A0=A0 .000000
=A0=A0=A0=A0 3=A0 C=A0=A0=A0 2.373331=A0=A0 1.334222=A0=A0=A0 .000000
=A0=A0=A0=A0 4=A0 H=A0=A0=A0 2.754830=A0=A0 1.079381=A0=A0 2.107068=A0=A0= =A0 .000000
=A0=A0=A0=A0 5=A0 H=A0=A0=A0 2.754830=A0=A0 1.079381=A0=A0 2.107067=A0=A0 1= .845306=A0=A0=A0 .000000
=A0=A0=A0=A0 6=A0 H=A0=A0=A0 2.754829=A0=A0 2.107067=A0=A0 1.079381=A0=A0 2= .454367=A0=A0 3.070679
=A0=A0=A0=A0 7=A0 H=A0=A0=A0 2.754829=A0=A0 2.107067=A0=A0 1.079381=A0=A0 3= .070679=A0=A0 2.454366
=A0=A0=A0=A0 8=A0 Br=A0=A0 2.176421=A0=A0 4.503746=A0=A0 4.503746=A0=A0 4.7= 20405=A0=A0 4.720405
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 6=A0=A0=A0=A0=A0= =A0=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 8
=A0=A0=A0=A0 6=A0 H=A0=A0=A0=A0 .000000
=A0=A0=A0=A0 7=A0 H=A0=A0=A0 1.845306=A0=A0=A0 .000000
=A0=A0=A0=A0 8=A0 Br=A0=A0 4.720404=A0=A0 4.720404=A0=A0=A0 .000000
=A0Symmetry turned off by external request.
=A0Stoichiometry=A0=A0=A0 C2H4BrLi
=A0Framework group=A0 C1[X(C2H4BrLi)]
=A0Deg. of freedom=A0=A0=A0 18
=A0Full point group=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 C1=A0= =A0=A0=A0=A0 NOp=A0=A0 1
=A0Rotational constants (GHZ):=A0=A0=A0=A0 25.0389152=A0=A0=A0=A0=A0 1.2011= 742=A0=A0=A0=A0=A0 1.1643131
=A0Standard basis: Aug-CC-pVTZ (5D, 7F)
=A0Integral buffers will be=A0=A0=A0 131072 words long.
=A0Raffenetti 1 integral format.
=A0Two-electron integral symmetry is turned off.
=A0=A0 289 basis functions,=A0=A0 594 primitive gaussians,=A0=A0 334 cartes= ian basis functions
=A0=A0=A0 27 alpha electrons=A0=A0=A0=A0=A0=A0 27 beta electrons
=A0=A0=A0=A0=A0=A0 nuclear repulsion energy=A0=A0=A0=A0=A0=A0 134.326503478= 9 Hartrees.
=A0NAtoms=3D=A0=A0=A0 8 NActive=3D=A0=A0=A0 8 NUniq=3D=A0=A0=A0 8 SFac=3D 1= .00D+00 NAtFMM=3D=A0=A0 60 Big=3DF
=A0One-electron integrals computed using PRISM.
=A0NBasis=3D=A0=A0 289 RedAO=3D T=A0 NBF=3D=A0=A0 289
=A0NBsUse=3D=A0=A0 289 1.00D-06 NBFU=3D=A0=A0 289
=A0Initial guess read from the checkpoint file:
=A0c2h4-libr.chk
=A0Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles= .
=A0Requested convergence on MAX density matrix=3D1.00D-06.
=A0Requested convergence on=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 energy=3D1.= 00D-06.
=A0No special actions if energy rises.
=A0Keep R1 integrals in memory in canonical form, NReq=3D=A0 1586098096. =A0SCF Done:=A0 E(RHF) =3D=A0 -2658.07990981=A0=A0=A0=A0 A.U. after=A0=A0= =A0 1 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0=A0 .4473D-09=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0000
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .0000
=A0Range of M.O.s used for correlation:=A0=A0=A0=A0 1=A0=A0 289
=A0NBasis=3D=A0=A0 289 NAE=3D=A0=A0=A0 27 NBE=3D=A0=A0=A0 27 NFC=3D=A0=A0= =A0=A0 0 NFV=3D=A0=A0=A0=A0 0
=A0NROrb=3D=A0=A0=A0 289 NOA=3D=A0=A0=A0 27 NOB=3D=A0=A0=A0 27 NVA=3D=A0=A0= 262 NVB=3D=A0=A0 262

=A0**** Warning!!: The largest alpha MO coefficient is=A0=A0 .12976703D+03<= br>
=A0Disk-based method using ON**2 memory for 27 occupieds at a time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 62042517 words.
=A0Estimated scratch disk usage=3D=A0 1832038674 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0 1767535378 words.
=A0JobTyp=3D1 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 27 NPSUse=3D=A0 4 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.
=A0Spin components of T(2) and E(2):
=A0=A0=A0=A0 alpha-alpha T2 =3D=A0=A0=A0=A0=A0=A0=A0 .2510784930D-01 E2=3D= =A0=A0=A0=A0=A0 -.8366303626D-01
=A0=A0=A0=A0 alpha-beta=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .1519244622D+00 E2= =3D=A0=A0=A0=A0=A0 -.5222112138D+00
=A0=A0=A0=A0 beta-beta=A0=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .2510784930D-01 E2= =3D=A0=A0=A0=A0=A0 -.8366303626D-01
=A0ANorm=3D=A0=A0=A0=A0 .1096421525D+01
=A0E2 =3D=A0=A0=A0=A0 -.6895372864D+00 EUMP2 =3D=A0=A0=A0=A0 -.265876944709= 64D+04
=A0G2DrvN: will do=A0=A0=A0 9 centers at a time, making=A0=A0=A0 1 passes d= oing MaxLOS=3D3.
=A0FoFDir/FoFCou used for L=3D0 through L=3D3.
=A0DoAtom=3DTTTTTTTT
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to electric f= ield.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 with respect to dipole field.=
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to nuclear co= ordinates.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Store integrals in memory, NReq=3D=A0 156689139= 8.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 There are=A0 27 degrees of freedom in the 1st o= rder CPHF.
=A0=A0=A0 24 vectors were produced by pass=A0 0.
=A0AX will form=A0 24 AO Fock derivatives at one time.
=A0=A0=A0 24 vectors were produced by pass=A0 1.
=A0=A0=A0 24 vectors were produced by pass=A0 2.
=A0=A0=A0 24 vectors were produced by pass=A0 3.
=A0=A0=A0 24 vectors were produced by pass=A0 4.
=A0=A0=A0 24 vectors were produced by pass=A0 5.
=A0=A0=A0 21 vectors were produced by pass=A0 6.
=A0=A0=A0=A0 4 vectors were produced by pass=A0 7.
=A0=A0=A0=A0 3 vectors were produced by pass=A0 8.
=A0=A0=A0=A0 2 vectors were produced by pass=A0 9.
=A0Inv2:=A0 IOpt=3D 1 Iter=3D 1 AM=3D 2.47D-15 Conv=3D 1.00D-12.
=A0Inverted reduced A of dimension=A0 174 with in-core refinement.
=A0End of Minotr Frequency-dependent properties file=A0=A0 721 does not exi= st.
=A0MDV=3D=A0 2684354560.
=A0Form MO integral derivatives with frozen-active canonical formalism.
=A0Discarding MO integrals.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Reordered first order wavefunction len= gth =3D=A0=A0=A0 100082952
=A0In DefCFB: NBatch=3D=A0 1, ICI=3D 27, ICA=3D262, LFMax=3D 66


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Problem3:



**** Warning!!: The largest alpha MO coefficient is=A0=A0 .13620197D+03

=A0Disk-based method using ON**2 memory for 16 occupieds at a time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 34184416 words.
=A0Estimated scratch disk usage=3D=A0 1772629040 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0 1709794864 words.
=A0JobTyp=3D1 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 16 NPSUse=3D=A0 4 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~


Problem 4:

=A0SCF Done:=A0 E(RHF) =3D=A0 -177.901305028=A0=A0=A0=A0 A.U. after=A0=A0= =A0 1 cycles
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Convg=A0 =3D=A0=A0=A0=A0 .6245D-08=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -V/T =3D=A0 2.0014
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 S**2=A0=A0 =3D=A0=A0=A0 .0000
=A0Range of M.O.s used for correlation:=A0=A0=A0=A0 1=A0=A0 322
=A0NBasis=3D=A0=A0 322 NAE=3D=A0=A0=A0 16 NBE=3D=A0=A0=A0 16 NFC=3D=A0=A0= =A0=A0 0 NFV=3D=A0=A0=A0=A0 0
=A0NROrb=3D=A0=A0=A0 322 NOA=3D=A0=A0=A0 16 NOB=3D=A0=A0=A0 16 NVA=3D=A0=A0= 306 NVB=3D=A0=A0 306

=A0**** Warning!!: The largest alpha MO coefficient is=A0=A0 .13038893D+03<= br>
=A0Disk-based method using ON**2 memory for 16 occupieds at a time.
=A0Permanent disk used for amplitudes=3D=A0=A0=A0 29570616 words.
=A0Estimated scratch disk usage=3D=A0 1480302606 words.
=A0Actual=A0=A0=A0 scratch disk usage=3D=A0 1427912718 words.
=A0JobTyp=3D1 Pass=A0 1:=A0 I=3D=A0=A0 1 to=A0 16 NPSUse=3D=A0 8 ParTrn=3DT= ParDer=3DT DoDerP=3DT.
=A0(rs|ai) integrals will be sorted in core.
=A0Spin components of T(2) and E(2):
=A0=A0=A0=A0 alpha-alpha T2 =3D=A0=A0=A0=A0=A0=A0=A0 .2904017371D-01 E2=3D= =A0=A0=A0=A0=A0 -.8459722255D-01
=A0=A0=A0=A0 alpha-beta=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .1814531987D+00 E2= =3D=A0=A0=A0=A0=A0 -.6002855110D+00
=A0=A0=A0=A0 beta-beta=A0=A0 T2 =3D=A0=A0=A0=A0=A0=A0=A0 .2904017371D-01 E2= =3D=A0=A0=A0=A0=A0 -.8459722255D-01
=A0ANorm=3D=A0=A0=A0=A0 .1113343409D+01
=A0E2 =3D=A0=A0=A0=A0 -.7694799561D+00 EUMP2 =3D=A0=A0=A0=A0 -.178670784984= 28D+03
=A0G2DrvN: will do=A0=A0 10 centers at a time, making=A0=A0=A0 1 passes doi= ng MaxLOS=3D3.
=A0FoFDir/FoFCou used for L=3D0 through L=3D3.
=A0DoAtom=3DTTTTTTTTT
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to electric f= ield.
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 with respect to dipole field.=
=A0=A0=A0=A0=A0=A0=A0=A0=A0 Differentiating once with respect to nuclear co= ordinates.
=A0Symmetry not used in FoFDir.
=A0MinBra=3D 0 MaxBra=3D 3 Meth=3D 1.
=A0IRaf=3D=A0=A0=A0=A0=A0=A0 0 NMat=3D=A0 30 IRICut=3D=A0=A0=A0=A0=A0 30 Do= RegI=3DT DoRafI=3DT ISym2E=3D 0 JSym2E=3D0.


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~= ~~~~~~~~~~~~~~~~~~~~~~~~~





With regards;
=A0 ABHISHEK SHAHI
=A0 Ph. D. student
=A0 Department of Inorganic and Physical Chemistry
=A0 IISc bangalore-12
=A0 Lab No.:=A0 080-2293-2384(lab)
=A0 Official E-mail: shahi~~ipc.iisc.ernet.in
=A0 CC:=A0 shahi.abhishek1984~~gmail.com

--=20
Prasenjit Seal
Post-Doctoral Research Fellow
CRM2
Universit=E9 Henri Poincar=E9 - Nancy I
B.P. 239
F-54506 Vandoeuvre-les-Nancy, France

--000e0cd2be46d4ffe6048bbd5778-- From owner-chemistry@ccl.net Mon Jul 19 09:51:00 2010 From: "Ol Ga eurisco1###pochta.ru" To: CCL Subject: CCL:G: Problem in freq calculation Message-Id: <-42307-100719085709-15620-ftJKOUwlFLBFyDKJ/RP3bg*_*server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 19 Jul 2010 08:57:07 -0400 Sent to CCL by: "Ol Ga" [eurisco1]*[pochta.ru] Dear ABHISHEK SHAHI, In all cases you don't have enough scratch space. I hope route section mentioned below will help %chk=/home/hpcscratch/ipcabsh/ch3-licch.chk %nproc=4 %mem=20GB %rwf=file1.rwf,-1 %scr=filescratch.scr,-1 # maxdisk=300Gb<------ you may adjust this value # MP2=full/aug-cc-PVTZ nosymm freq scf=(xqc,vshift=150,tight) Two notes: 1) freq(NoRaman) will reduce computational efforts. Obviously it skips Raman-activity calculation; 2) if you perform MP2(full), I would suggest you to change basis set to aug-cc-pCVTZ or aug-cc-pwCVTZ. Sincerely, Ol Ga ********************************* > From: ABHISHEK SHAHI shahi.abhishek1984__gmail.com Sent: Monday, July 19, 2010 1:09 PM To: Ga, Ol Subject: CCL:G: Problem in freq calculation Dear All, I have a kind of problem in frequency calculation.Generally I have given "# MP2=full/aug-cc-PVTZ opt=(maxcycle=100) freq scf=tight nosymm" command. Here,optimization steps are completed but Problem in frequency calculation . Jobs are terminated on the way without any error massage.I give some end point of my calculation here.Please help me. Thank a lot ....... Problem 1: ***************************************** Gaussian 03: IBM64-G03RevC.02 12-Jun-2004 18-Jul-2010 ****************************************** %chk=/home/hpcscratch/ipcabsh/ch3-licch.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=20GB -------------------------------------------- # MP2=full/aug-cc-PVTZ freq scf=tight nosymm -------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/15=1,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 8/6=3,8=1,10=90,19=11/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; 10/6=2,21=1,31=1/2; 8/6=4,8=1,10=90,19=11/11,4; 10/5=1,20=4,31=1/2; 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- xxxxxxxxxxxxx ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.04357 0.0005 2.99451 1 -1.1159 -0.02932 3.07005 1 0.51712 -0.91235 3.08818 1 0.46598 0.94248 3.08918 3 -0.02429 0.00013 0.61715 6 -0.00898 -0.00013 -1.28061 6 0.00099 -0.00029 -2.51437 1 0.00957 -0.00042 -3.57443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -.043571 .000498 2.994510 2 1 0 -1.115895 -.029318 3.070047 3 1 0 .517125 -.912351 3.088175 4 1 0 .465977 .942477 3.089178 5 3 0 -.024290 .000125 .617146 6 6 0 -.008976 -.000129 -1.280613 7 6 0 .000989 -.000290 -2.514370 8 1 0 .009574 -.000423 -3.574431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 H 1.075395 .000000 3 H 1.075382 1.856564 .000000 4 H 1.075140 1.856629 1.855533 .000000 5 Li 2.377442 2.684994 2.689187 2.690601 .000000 6 C 4.275263 4.489361 4.493911 4.495460 1.897821 7 C 5.509060 5.695084 5.699716 5.701296 3.131618 8 H 6.569156 6.739184 6.743852 6.745447 4.191714 6 7 8 6 C .000000 7 C 1.233797 .000000 8 H 2.293893 1.060096 .000000 Symmetry turned off by external request. Stoichiometry C3H4Li(2) Framework group C1[X(C3H4Li)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 145.5343914 2.0282254 2.0282039 Standard basis: Aug-CC-pVTZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 276 basis functions, 404 primitive gaussians, 320 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 56.1747487758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 276 RedAO= T NBF= 276 NBsUse= 276 1.00D-06 NBFU= 276 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 7.59D-03 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 of initial guess= .7500 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. Keep R1 and R2 integrals in memory in canonical form, NReq= 2656757778. SCF Done: E(UHF) = -123.314825575 A.U. after 17 cycles Convg = .2203D-08 -V/T = 2.0013 S**2 = .7606 Annihilation of the first spin contaminant: S**2 before annihilation .7606, after .7501 Range of M.O.s used for correlation: 1 276 NBasis= 276 NAE= 13 NBE= 12 NFC= 0 NFV= 0 NROrb= 276 NOA= 13 NOB= 12 NVA= 263 NVB= 264 **** Warning!!: The largest alpha MO coefficient is .13680538D+03 **** Warning!!: The largest beta MO coefficient is .13584080D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 15809982 words. Estimated scratch disk usage= 737817912 words. Actual scratch disk usage= 711675192 words. JobTyp=2 Pass 1: I= 1 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 711675192 words. JobTyp=3 Pass 1: I= 1 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Problem 2: 1\1\GINC-REGATTA2\FOpt\RMP2-FU\Aug-CC-pVTZ\C2H4Br1Li1\IPCABSH\08-Jul-2 010\0\\# MP2=FULL/AUG-CC-PVTZ OPT=(MAXCYCLE=100) FREQ NOSYMM SCF=TIGHT \\xxxxxxxxxxTitle Card Required\\0,1\Li,0.,0.,-0.562577\C,0.,-0.667111 ,-2.840221\C,0.,0.667111,-2.840221\H,0.922653,-1.227184,-2.849894\H,-0 .922653,-1.227183,-2.849894\H,0.922653,1.227183,-2.849893\H,-0.922653, 1.227183,-2.849893\Br,0.,0.,1.613844\\Version=IBM64-G03RevC.02\HF=-265 8.0799098\MP2=-2658.7694471\RMSD=2.903e-09\RMSF=1.152e-05\Dipole=0.,0. ,-3.3814698\PG=C01 [X(C2H4Br1Li1)]\\~~ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 1 hours 27 minutes 3.9 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 8 15:32:37 2010. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(Full)/Aug-CC-pVTZ F req ---------------------------------------------------------------------- 1/6=100,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=1/2; 3/5=16,6=1,7=10,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,32=2,38=6/2; 8/6=3,8=1,10=90,19=11/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=11,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10; 10/6=2,21=1,31=1/2; 8/6=4,8=1,10=90,19=11/11,4; 10/5=1,20=4,31=1/2; 11/12=2,14=11,16=1,28=-2,31=1,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,30=1,44=2/1,2,3,16; 1/6=100,10=4,30=1,46=1/3; 99//99; ----------------------------- xxxxxxxxxxTitle Card Required ----------------------------- Redundant internal coordinates taken from checkpoint file: c2h4-libr.chk Charge = 0 Multiplicity = 1 Li,0,0.,0.,-0.562577 C,0,0.,-0.667111,-2.840221 C,0,0.,0.667111,-2.840221 H,0,0.922653,-1.227184,-2.849894 H,0,-0.922653,-1.227183,-2.849894 H,0,0.922653,1.227183,-2.849893 H,0,-0.922653,1.227183,-2.849893 Br,0,0.,0.,1.613844 Recover connectivity data from disk. With regards; ABHISHEK SHAHI Ph. D. student Department of Inorganic and Physical Chemistry IISc bangalore-12 Lab No.: 080-2293-2384(lab) Official E-mail: shahi~~ipc.iisc.ernet.in CC: shahi.abhishek1984~~gmail.com From owner-chemistry@ccl.net Mon Jul 19 12:54:00 2010 From: "Bradley Kenneth Welch bwelch5#slu.edu" To: CCL Subject: CCL: visualising NBO in chemcraft Message-Id: <-42308-100719125251-10242-rNabDCjNpjqL7SYZZ8JKWQ=-=server.ccl.net> X-Original-From: "Bradley Kenneth Welch" Date: Mon, 19 Jul 2010 12:52:49 -0400 Sent to CCL by: "Bradley Kenneth Welch" [bwelch5[#]slu.edu] Good day CCL list, I wanted to get the nbo for a system that we are researching here. I put in my g09 input fiie pop(full,nbo) gfinput. I opened the output with chemcraft and I can visualise the MOs, but how do I go about getting nbo information with chemcraft? Regards Bradley Welch Undergraduate Saint Louis University Monsanto Hall 3501 Laclede Avenue Rm 218 From owner-chemistry@ccl.net Mon Jul 19 14:03:00 2010 From: "Jamin Krinsky jamink|berkeley.edu" To: CCL Subject: CCL:G: Use of memory in Gaussian G09 A.01 Message-Id: <-42309-100719140130-22979-gkCD8xIVKvdJSKsjwoJJqQ-$-server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: multipart/alternative; boundary=00c09f9b0b4c477d1d048bc15b87 Date: Mon, 19 Jul 2010 11:01:22 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink(0)berkeley.edu] --00c09f9b0b4c477d1d048bc15b87 Content-Type: text/plain; charset=ISO-8859-1 By system setup I mean ANYTHING about the way your computer system is configured. Obviously there is no way of troubleshooting this on a forum, you are going to have to work with your system administrator to get your computer system to use more memory. Sorry for the bad news. As far as doing more to verify that it is a system issue and not a Gaussian issue, why not just run a calculation with a different QM program and see if that too maxes out at 98MB? Jamin On Sat, Jul 17, 2010 at 1:28 AM, RITESH RUHELA riteshruhela|gmail.com < owner-chemistry.-$-.ccl.net> wrote: > Dear Sir, > > As advices by you I run gaussian using large molecule also but again the > memory used by the programme is 98MB. Also i have made a default.route file > and put it in gaussian root directroy. when I run gaussian the memory used > is still 98MB inspite of the fact that i have assigned more memory in the > dafault.route file. > you have told that there may be problem with system setup > How can I identify and rectify the problem with setup if any > Please guide me > > thanks with regards > > > On Sat, Jul 17, 2010 at 1:52 AM, Jamin Krinsky jamink^-^berkeley.edu < > owner-chemistry(_)ccl.net > wrote: > >> Ritesh, >> >> You make a file called Default.Route (I think it IS case-sensitive, and >> make sure whatever account owns G09 has read permission for it) and put it >> in the gaussian root directory (the directory with the g09 executable and >> all of the l###.exe instances). If you want to specify 2GB of memory and >> 100GB of scratch disk, the contents of the file would be: >> >> {blank line} >> -M- 3GB >> -#- MaxDisk=100GB >> {blank line} >> >> Did you try my suggestion of running a frequency calculation on a large >> molecule and still got only 98MB of memory used? If so than a Default.Route >> file is not going to help you, there is something wrong with your system >> setup. >> >> Jamin >> >> PS: A clarification, the default memory usage I quoted of 256MB assumes >> you are running the 64-bit version of G09. This is not the same default as >> G03 (the 32-bit versions, at any rate). >> >> >> >> On Thu, Jul 15, 2010 at 9:10 PM, RITESH RUHELA riteshruhela**gmail.com > . ccl.net > wrote: >> >>> Dear Sir, >>> >>> Thanks for your prompt reply >>> I have tried with lesser memory also like %mem=1GB >>> but again the programme is using only 98MB memory >>> Please advice >>> Also someone adviced me to permanently add memory and processor usage in >>> default.route file >>> Please suggest how i can do that >>> whether i have to create a file called default.route >>> or it somewhere located and i have to manage it through command >>> I am using suse 11.2 >>> >>> Than you with regards >>> >>> >>> >>> On 7/16/10, Jamin Krinsky jamink]|[berkeley.edu >> ccl.net > wrote: >>>> >>>> In Gaussian the mem keyword specifies the total for the job, NOT per cpu >>>> (if running network parallel with LINDA than it is the memory for each >>>> node). Also, if you specify more memory than exists and the job asks for the >>>> specified amount of memory the job will die, it won't revert to the default. >>>> Jamin >>>> >>>> >>>> 2010/7/15 Serdar Bado?lu sbadoglu(_)gazi.edu.tr < >>>> owner-chemistry-#-ccl.net> >>>> >>>>> >>>>> Sent to CCL by: "Serdar Bado?lu" [sbadoglu[]gazi.edu.tr] >>>>> Dear Ritesh, >>>>> >>>>> I'm using Gaussian 03 not 09, but I suppose settings are the same. Now >>>>> if >>>>> I'm not wrong, %mem stands for the memory per core. Because %nproc=2 in >>>>> your case, Gaussian looks for 2 x 3 GB = 6 GB of memory, but your total >>>>> physical memory is 4 GB. So, that's why it used only 98-100 MB (default >>>>> memory setting is 6 MW which is roughly equal to 96 MB). Try >>>>> %mem=1500MB, >>>>> this should work. With %nproc=2, this means that Gaussian will use 3GB >>>>> of >>>>> memory. Also, try not to spend all of the memory for Gaussian, keep >>>>> some >>>>> for the operating system and other stuff. >>>>> >>>>> Regards >>>>> >>>>> >>>>> -- >>>>> Serdar BADOGLU >>>>> Gazi University >>>>> Department of Physics>>>>> >>>>> E-mail to subscribers: CHEMISTRY-#-ccl.net or use:>>>>> >>>>> E-mail to administrators: CHEMISTRY-REQUEST-#-ccl.net or use>>>>> Conferences: >>>>> http://server.ccl.net/chemistry/announcements/conferences/>>>>> >>>>> >>>>> >>>> >>>> >>>> -- >>>> Jamin L Krinsky, Ph.D. >>>> Molecular Graphics and Computation Facility >>>> 175 Tan Hall, University of California, Berkeley, CA 94720 >>>> jamink-#-berkeley.edu, 510-643-0616 >>>> >>>> http://glab.cchem.berkeley.edu >>>> >>>> >>> >>> >>> -- >>> Ritesh Ruhela >> >> >> >> >> -- >> Jamin L Krinsky, Ph.D. >> Molecular Graphics and Computation Facility >> 175 Tan Hall, University of California, Berkeley, CA 94720 >> jamink . berkeley.edu , 510-643-0616 >> http://glab.cchem.berkeley.edu >> >> > > > -- > Ritesh Ruhela > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink.-$-.berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu --00c09f9b0b4c477d1d048bc15b87 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable By system setup I mean ANYTHING about the way your computer system is confi= gured. Obviously there is no way of troubleshooting this on a forum, you ar= e going to have to work with your system administrator to get your computer= system to use more memory. Sorry for the bad news. As far as doing more to= verify that it is a system issue and not a Gaussian issue, why not just ru= n a calculation with a different QM program and see if that too maxes out a= t 98MB?
Jamin


On Sat, Jul 17, 2010 at 1:28 AM= , RITESH RUHELA riteshruhela|gmail.com <owner-chemist= ry.-$-.ccl.net> wrote:
Dear Sir,

= As advices by you I=A0 run gaussian using large molecule also but again the= memory used by the programme is 98MB. Also i have made a default.route fil= e and put it in gaussian root directroy. when I run gaussian the memory use= d is still 98MB inspite of the fact that i have assigned more memory in the= dafault.route file.
you have told that there may be problem with system setup
How can I iden= tify and rectify the problem with setup if any
Please guide me

th= anks with regards


On Sat, Jul 17, 201= 0 at 1:52 AM, Jamin Krinsky jamink^-^berkeley.edu <owner-chemistry(_)ccl.net>= ; wrote:
Ritesh,

Yo= u make a file called Default.Route (I think it IS case-sensitive, and make = sure whatever account owns G09 has read permission for it) and put it in th= e gaussian root directory (the directory with the g09 executable and all of= the l###.exe instances). If you want to specify 2GB of memory and 100GB of= scratch disk, the contents of the file would be:

{blank line}
-M- 3GB
-#- MaxDisk=3D100GB
{blank line}

D= id you try my suggestion of running a frequency calculation on a large mole= cule and still got only 98MB of memory used? If so than a Default.Route fil= e is not going to help you, there is something wrong with your system setup= .

Jamin

PS: A clarification, the default memory usage I quoted of = 256MB assumes you are running the 64-bit version of G09. This is not the sa= me default as G03 (the 32-bit versions, at any rate).



On Thu, Jul 15, 2010 at 9:10 PM, RITESH RUHELA riteshruhela**gmail.com <owner-chemistry . = ccl.net> wrote:
Dear Sir,
=A0
Thanks for your prompt reply
I have tried with lesser memory also like %mem=3D1GB
but again the programme is using only 98MB memory
Please advice
Also someone adviced me to permanently add memory and processor usage = in default.route file
Please suggest how i can do that
whether i have to create a file called default.route
or it somewhere located and i have to manage it through command
I am using suse 11.2
=A0
Than you with regards


=A0
On 7/16/10, = Jamin Krinsky jamink]|[be= rkeley.edu <owner-chemistry() ccl.net> wrote:
In Gaussian the m= em keyword specifies the total for the job, NOT per cpu (if running network= parallel with LINDA than it is the memory for each node). Also, if you spe= cify more memory than exists and the job asks for the specified amount of m= emory the job will die, it won't revert to the default.
Jamin


2010/7/15 Serdar Bado?lu sbadoglu(_)gazi.edu.tr <= ;owner-chemi= stry-#-ccl.net>

Sent to= CCL by: "Serdar Bado?lu" [sbadoglu[]gazi.edu.tr]
Dear Ritesh,

I'm using Gaussian 03 not 09, but I suppose setting= s are the same. Now if
I'm not wrong, %mem stands for the memory per= core. Because %nproc=3D2 in
your case, Gaussian looks for 2 x 3 GB =3D = 6 GB of memory, but your total
physical memory is 4 GB. So, that's why it used only 98-100 MB (default=
memory setting is 6 MW which is roughly equal to 96 MB). Try %mem=3D150= 0MB,
this should work. With %nproc=3D2, this means that Gaussian will us= e 3GB of
memory. Also, try not to spend all of the memory for Gaussian, keep somefor the operating system and other stuff.

Regards


--
= Serdar BADOGLU
Gazi University
Department of Physics



-=3D This is automatically added to each message by the m= ailing script =3D-
E-mail to subscribers: CHEMISTRY-#-ccl.net or us= e:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST-#-ccl.net or use



--
Jamin L Krinsky, Ph.D.
Mole= cular Graphics and Computation Facility
175 Tan Hall, University of Cali= fornia, Berkeley, CA 94720
jamink-#-berkeley.edu, 510-643-0616=20



--
Ritesh Ruhela=20



-- Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
1= 75 Tan Hall, University of California, Berkeley, CA 94720
jamink . berkeley.edu, 510= -643-0616
http://glab.cc= hem.berkeley.edu




--
Ritesh Ruhela



--
Jamin L Krinsky,= Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, Univ= ersity of California, Berkeley, CA 94720
jamink.-$-.berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

--00c09f9b0b4c477d1d048bc15b87-- From owner-chemistry@ccl.net Mon Jul 19 14:47:00 2010 From: "Nuno A. G. Bandeira nuno.bandeira-.-ist.utl.pt" To: CCL Subject: CCL: visualising NBO in chemcraft Message-Id: <-42310-100719144127-31419-NWNTFH34voZ5sO6eL7LqHA*o*server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 19 Jul 2010 20:41:18 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|a|ist.utl.pt] On 19-07-2010 18:52, Bradley Kenneth Welch bwelch5#slu.edu wrote: > Sent to CCL by: "Bradley Kenneth Welch" [bwelch5[#]slu.edu] > Good day CCL list, > > > I wanted to get the nbo for a system that we are researching here. I put in my g09 input fiie pop(full,nbo) gfinput. I opened the output with chemcraft and I can visualise the MOs, but how do I go about getting nbo information with chemcraft? > Run a single point with POP=NBOSave and format the resulting checkpoint file. This should be readable by Chemcraft. -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno/ --