From egelndip@series2000.com Sat Mar 22 00:30:57 1997 Received: from virtual.itribe.net for egelndip@series2000.com by www.ccl.net (8.8.3/950822.1) id AAA03777; Sat, 22 Mar 1997 00:13:55 -0500 (EST) Received: from egelndip (Valued-Dialup-Customer35.series2000.com [205.242.68.35]) by virtual.itribe.net (8.8.5/8.6.12) with ESMTP id AAA22820 for ; Sat, 22 Mar 1997 00:15:08 -0500 (EST) Message-Id: <199703220515.AAA22820@virtual.itribe.net> From: "Edmund Ndip" To: Subject: Re: charge distribution calculation in quaternary ammonium salts Date: Tue, 1 Jan 1980 06:27:39 -0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi all: I am doing some calculations on charges and conformational changes in quaternary ammonium salts. I have tried to find references of any kind - theoretical studies, modeling, molecular mechanics, ab initio, semi empirical and the like. I just haven't found anything. Has anybody done anything in this area? Does anybody know of computational studies of any kind on quaternary ammonium salts? Include MM / MD calculations or references of any kind. Please send them to me directly at either: edmund@chem1.chem.hamptonu.edu or egelndip@series2000.com. I will summarize to the list any replies received. A second area of interest is theoretical studies of hyperpolarizabilities and non linear optical properties of azobenzenes and polymers. I need information on programs used - freeware or relatively inexpensive software for Powermacs and PC's; benchmark references, and conformational analysis. My need for information in both these areas is urgent. Thanks to all in advance for the assistance. Sincerely Edmund Moses N. Ndip, Ph.D. Assistant Professor of Chemistry Chemistry Department School of Science Hampton University Hampton, VA 23668 From ߴz@apmsun.mpei.ac.ru Sat Mar 22 04:31:00 1997 Received: from apmsun.mpei.ac.ru for ߴz@apmsun.mpei.ac.ru by www.ccl.net (8.8.3/950822.1) id DAA04497; Sat, 22 Mar 1997 03:58:28 -0500 (EST) Received: from srv-m.mpei.ac.ru by apmsun.mpei.ac.ru (SMI-8.6/SMI-SVR4) id MAA26324; Sat, 22 Mar 1997 12:06:39 -0400 Received: by srv-m.mpei.ac.ru (5.x/SMI-SVR4) id AA08512; Sat, 22 Mar 1997 12:01:40 -0300 From: (Chemical Physics Institute) Message-Id: <9703221501.AA08512@srv-m.mpei.ac.ru> Subject: MMX To: chemistry@www.ccl.net (Computational Chemistry List) Date: Sat, 22 Mar 1997 12:01:40 -0300 (GMT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear Colleagues, users of PCModel, I am very interested in how the MMX field treat metal cations. Any hints or references would be greatly appreciated. Other experience in using this force field would also be rather precious. All answers will be summarized. With best wishes for successful calculations Alexander Bagatur'yants ******************************************************************** * Prof. Alexander A. Bagatur'yants Phone: (007)-(095)-9362588 * * Center on Photochemistry Fax: (007)-(095)-9361255 * * Russian Academy of Science (007)-(095)-4335325 * * ul. Novatorov 7a, Moscow E-mail phch@srv-m.mpei.ac.ru * * 117421 RUSSIA sasha@mx.icp.rssi.ru * ******************************************************************** From korkin@qtp.ufl.edu Sat Mar 22 13:31:04 1997 Received: from qtp.ufl.edu for korkin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id NAA06065; Sat, 22 Mar 1997 13:06:40 -0500 (EST) Received: from orange by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id NAA25476; Sat, 22 Mar 1997 13:03:28 -0500 Date: Sat, 22 Mar 1997 13:03:28 -0500 (EST) From: Anatoli Korkin Reply-To: Anatoli Korkin Subject: Re: CCL:questions To: jz_guo@hotmail.com Cc: chemistry@www.ccl.net, bartlett@qtp.ufl.edu, aces2@qtp.ufl.edu, piotr@qtp.ufl.edu Message-ID: MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: PWDwXCz+cXK/yYBlPs2Rvw== X-Mailer: dtmail 1.2.0 CDE Version 1.2_14 SunOS 5.6 sun4d sparc Dear Dr. Jingzhong GUO, Your problem can be solved by using ACES II program, which has two-determinant coupled cluster method and many other "tricks" for computations of highly correlated systems and excited states. If you are interested in details contact Prof. Bartlett group at aces2@qtp.ufl.edu or visit the ACES II web site: http://qtp.ufl.edu/Aces2/ The details of two-determinant CC methods are in Balkova & Bartlett, CPL, 193 (1992) 364. Some recent applications for the linear open-shell singlet systems are in Korkin, Bartlett at al in JPC, 100 (1996) 5702. Anatoli Korkin > > > Hello CCL: > > Recently, we are interested in the reactions of some diatomic species > such as NH, NF, PH, PF, etc. For these species with pi-2 confuguration, the > ground state is 'X triplet-SIGMA', the lowest singlet state is 'a > singlet-DELTA'. When computing the singlet state using Gaussian92 program > directly, it seems that the state we obtained is the second singlet state ('b > singlet-SIGMA'). I would like to know the calculating method to obtain the > geometries and energies of these species in the lowest singlet state ('a > singlet-DELTA'). Can I use Gaussian-2 theory to deal with these singlet states? > What is input for such a calculatin? > > Dr. Jingzhong GUO > Department of Chemistry > Shandong University > Jinan 250100 > P. R. China > Email: guojz@sdunetsv2.sdu.edu.cn or jz_guo@hotmail.com > > > --------------------------------------------------------- > Get Your *Web-Based* Free Email at http://www.hotmail.com > --------------------------------------------------------- > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > From elewars@alchemy.chem.utoronto.ca Sat Mar 22 14:20:11 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA05900; Sat, 22 Mar 1997 12:31:13 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA13705 for chemistry@www.ccl.net; Sat, 22 Mar 1997 12:31:12 -0500 (EST) Date: Sat, 22 Mar 1997 12:31:12 -0500 (EST) From: "E. Lewars" Message-Id: <199703221731.MAA13705@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: QUESTIONS ABOUT CH2CL2 CATION 1997 March 22 E. Lewars, Chem Dept, Trent University., Peterborough -------- Hello, These questions concern CH2Cl2.+ (the CH2Cl2 radical cation, CH2Cl2 missing one electron; charge =1, multiplicity =2). The level I've used is UHF/6-31G*, for opt + freq. There are 6 paragraphs, then questions. JOB 1: For C2v input (JOB1 below), the result was E=-957.567059 hartree and there was one imag freq, -241 cm-1. The imag freq corresponds to motion making the C-H bonds nonequivalent (--> Cs sym, plane through the H, C, H atoms. Done with SPARTAN JOB 2: For Cs input, plane through the H,C,H, C-H's slightly different (JOB2 below), the result was E=-957.589530 h, and there was one imag freq, -1290 cm-1 (-1290, cf. -241 for JOB 1). This seems to correspond to expulsion of a Cl (atom? ion?) and flattening of the remaining CH2Cl unit. Done with SPARTAN The optimized structures from JOB1 and JOB2 are different--for example JOB1 has C-Cl 1.7005, and JOB2 1.7719. Finally, JOB3 has C1 input; this input is the result of a GAUSSIAN 92 opt, and JOB3 is a SPARTAN single-point calc on the G92-optimized geom. The optimized geom is very close to Cs (it "wants" to be Cs; one C-Cl is 1.7018 and the other 1.7019; one C-H is 1.0940 and the other 1.1216, so the symmetry plane (the sym is *close* to Cs) passes through the two C-H bonds. The E is -957.567104, very slightly less than JOB1, and the geoms are essentially the same . The freqs (not given below) are all real (no imag freq). The fact that the sym is, *strictly speaking*, C1, rules out this being an excited state, I think. >From all this I conclude that at the UHF/6-31G* level the minimum on the CH2Cl2.+ potential energy surface has Cs sym (JOB 3, C1 very close to C1), E= -957.567104, C-H 1.094 and 1.122, and both C-Cl's 1.702. At the MP2(FC)/6-31++G** level, CH2Cl2.+ appears to be C2v, -957.988866, no imag freqs; but this is *strictly speaking*, C1, very close to C2v. C2v INPUT CAUSES CONVERGENCE PROBLEMS. -------------------- QUESTIONS: 1) Why did a Cs input (JOB 2) give a TS (lying below the min of JOB 3) while a C1 input (JOB 3) gave a minimum close to Cs? 2) Is there some technical reason why a UHF job might need a (slightly) C1 input to optimize to a minimum? 3) Does anyone have any references to theoretical or exp work on the CH2Cl2 radical cation? ------------------ Thanks very much for any help. E. Lewars ========================= JOB 1 CH2Cl2 radical cation, C2v sym (for some reason, the output below says the sym is C1, but it is C2v; in the "properties package" part of the output, after the freqs, it correctly identifies the sym as C2v). (Only one opt cycle was needed because the geom had been opt in an earlier run.) ------------------------------- SPARTAN AB INITIO PROGRAM: SGI/4.x Release 2.1 CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY" Run type: Geometry optimization Numerical Frequency Model: UHF/6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -1.4640472 0.0000000 -0.1982093 C 2 0.0000000 0.0000000 0.6667378 H 3 0.0000000 0.8560442 1.3693451 Cl 4 1.4640472 0.0000000 -0.1982093 H 5 0.0000000 -0.8560442 1.3693451 Point Group = C1 Order = 1 Nsymop = 1 This system has 9 degrees of freedom INITIAL HESSIAN OPTION Hessian will be taken from archive file UHF direct SCF procedure requested RMS Density converged to 0.86E-08 in 2 cycles = 0.7623 Cycle no: 1 Energy = -957.567059103 rmsG = 0.0000 rmsD = 0.0000 CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY" Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -1.4640472 0.0000000 -0.1982093 C 2 0.0000000 0.0000000 0.6667378 H 3 0.0000000 0.8560442 1.3693451 Cl 4 1.4640472 0.0000000 -0.1982093 H 5 0.0000000 -0.8560442 1.3693451 E(HF) = -957.567059103 a.u. ISTATUS = 99 Estimating Force Constant Matrix by central-differences UHF direct SCF procedure requested RMS Density converged to 0.46E-08 in 13 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.73E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.81E-08 in 15 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.83E-08 in 22 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.48E-08 in 13 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.86E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.95E-08 in 12 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.57E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.93E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.66E-08 in 18 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.62E-08 in 11 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.61E-08 in 16 cycles = 0.7624 UHF direct SCF procedure requested RMS Density converged to 0.61E-08 in 17 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.71E-08 in 16 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.79E-08 in 16 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.32E-08 in 18 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.62E-08 in 12 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.64E-08 in 18 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.50E-08 in 13 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.69E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.52E-08 in 25 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.67E-08 in 24 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.48E-08 in 13 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.86E-08 in 14 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.61E-08 in 17 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.71E-08 in 16 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.98E-08 in 16 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.33E-08 in 17 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.62E-08 in 12 cycles = 0.7623 UHF direct SCF procedure requested RMS Density converged to 0.65E-08 in 18 cycles = 0.7623 Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) -241.09 349.53 742.77 A A A X Y Z X Y Z X Y Z 1 0.000 0.120 0.000 -0.636 0.000 0.126 -0.299 0.000 -0.251 2 0.000 -0.599 0.000 0.000 0.000 -0.369 0.000 0.000 0.815 3 0.000 0.326 -0.448 0.000 -0.005 -0.105 0.000 0.102 0.071 4 0.000 0.120 0.000 0.636 0.000 0.126 0.299 0.000 -0.251 5 0.000 0.326 0.448 0.000 0.005 -0.105 0.000 -0.102 0.071 996.81 1117.73 1249.87 A A A X Y Z X Y Z X Y Z 1 -0.279 0.000 -0.184 0.000 -0.070 0.000 0.076 0.000 0.068 2 0.818 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.093 3 0.232 0.000 0.000 0.704 0.000 0.000 -0.001 0.410 -0.563 4 -0.279 0.000 0.184 0.000 0.070 0.000 -0.076 0.000 0.068 5 0.232 0.000 0.000 -0.704 0.000 0.000 -0.001 -0.410 -0.563 1425.40 2800.39 2962.93 A A A X Y Z X Y Z X Y Z 1 0.004 0.000 -0.051 0.000 0.017 0.000 0.007 0.000 0.003 2 -0.388 0.000 0.000 0.000 0.222 0.000 0.000 0.000 0.218 3 0.650 0.001 -0.001 0.000 -0.481 -0.494 0.000 -0.567 -0.393 4 0.003 0.000 0.051 0.000 0.017 0.000 -0.007 0.000 0.003 5 0.649 -0.001 -0.001 0.000 -0.481 0.494 0.000 0.567 -0.393 ** ARCHIVE FILE WRITTEN TO UNIT 12 ** Total Cpu time: 222 mins. 12.72 secs. Total Wall time: 473 mins. 49.21 secs. SPARTAN PROPERTIES PACKAGE: SGI Release 2.1 CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY" Model: UHF /6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Use of molecular symmetry enabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -1.4640472 0.0000000 -0.1982093 C 2 0.0000000 0.0000000 0.6667378 H 3 0.0000000 0.8560442 1.3693451 Cl 4 1.4640472 0.0000000 -0.1982093 H 5 0.0000000 -0.8560442 1.3693451 Point Group = CNV Order = 2 Nsymop = 4 This system has 4 degrees of freedom E(HF) = -957.567059100 = 0.7623 Atomic Charges from Electrostatic Potential Resolution: 1 points per atomic unit Atom Charge ---- ----------- Cl 1 0.313950 C 2 -0.147129 H 3 0.259615 Cl 4 0.313950 H 5 0.259615 Total Charge = 1.000000 Mulliken Bond Order Matrix 1 2 3 4 5 1 0.00000 1.05278 -.00799 0.16250 -.00799 2 1.05278 0.00000 0.75050 1.05278 0.75050 3 -.00799 0.75050 0.00000 -.00799 -.00445 4 0.16250 1.05278 -.00799 0.00000 -.00799 5 -.00799 0.75050 -.00445 -.00799 0.00000 Atomic Valencies Atom Valency ---- ------- Cl 1 1.199316 C 2 3.606575 H 3 0.730083 Cl 4 1.199316 H 5 0.730083 Free Atomic Valencies Atom Valency ---- ------- Cl 1 0.392851 C 2 0.097307 H 3 0.070813 Cl 4 0.392851 H 5 0.070813 Lowdin Bond Order Matrix 1 2 3 4 5 1 0.00000 1.26616 0.02403 0.24801 0.02403 2 1.26616 0.00000 0.79610 1.26616 0.79610 3 0.02403 0.79610 0.00000 0.02403 0.01046 4 0.24801 1.26616 0.02403 0.00000 0.02403 5 0.02403 0.79610 0.01046 0.02403 0.00000 Atomic Valencies Atom Valency ---- ------- Cl 1 1.562223 C 2 4.124512 H 3 0.854608 Cl 4 1.562223 H 5 0.854608 Free Atomic Valencies Atom Valency ---- ------- Cl 1 0.387071 C 2 0.103947 H 3 0.073273 Cl 4 0.387071 H 5 0.073273 1 imaginary frequencies ignored Zero-point vibrational energy is 16.648 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 16.986 kcal/mol Translational Entropy: 39.197 cal/mol.K Rotational Entropy: 22.826 cal/mol.K Vibrational Entropy: 1.630 cal/mol.K ** ARCHIVE FILE WRITTEN TO UNIT 12 ** Total Cpu time: 0 mins. 32.13 secs. Total Wall time: 1 mins. 6.83 secs. ISTATUS = 0 ====================== JOB 2 SPARTAN AB INITIO PROGRAM: SGI/R4K Release 3.1.5 CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y & Z Calculation started: Wed Mar 19 10:34:50 1997 Run type: Geometry optimization Numerical Frequency Model: UHF/6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Number of electrons: 41 Use of molecular symmetry enabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -0.1804905 -1.4640472 -0.0026884 C 2 0.5927091 0.0000000 -0.0097085 H 3 1.1872134 0.0000000 0.9246539 Cl 4 -0.1804905 1.4640472 -0.0026884 H 5 1.3932108 0.0000000 -0.7749965 Point Group = CS Order = 1 Nsymop = 2 This system has 6 degrees of freedom Initial Hessian option Hessian will be taken from archive file UHF direct SCF procedure requested RMS Density converged to 0.64E-08 in 23 cycles = 0.7868 Cycle no: 1 Energy = -957.5367000 rmsG = 0.0531 rmsD = 0.0410 UHF direct SCF procedure requested RMS Density converged to 0.86E-08 in 19 cycles = 0.7900 Cycle no: 2 Energy = -957.5707341 rmsG = 0.0267 rmsD = 0.0410 UHF direct SCF procedure requested RMS Density converged to 0.72E-08 in 19 cycles = 0.7868 Cycle no: 3 Energy = -957.5737465 rmsG = 0.0409 rmsD = 0.0410 UHF direct SCF procedure requested RMS Density converged to 0.70E-08 in 19 cycles = 0.7823 Cycle no: 4 Energy = -957.5841516 rmsG = 0.0241 rmsD = 0.0292 UHF direct SCF procedure requested RMS Density converged to 0.91E-08 in 16 cycles = 0.7757 Cycle no: 5 Energy = -957.5882086 rmsG = 0.0112 rmsD = 0.0169 UHF direct SCF procedure requested RMS Density converged to 0.83E-08 in 16 cycles = 0.7718 Cycle no: 6 Energy = -957.5893785 rmsG = 0.0054 rmsD = 0.0046 UHF direct SCF procedure requested RMS Density converged to 0.42E-08 in 16 cycles = 0.7712 Cycle no: 7 Energy = -957.5895136 rmsG = 0.0021 rmsD = 0.0012 UHF direct SCF procedure requested RMS Density converged to 0.58E-08 in 13 cycles = 0.7712 Cycle no: 8 Energy = -957.5895291 rmsG = 0.0004 rmsD = 0.0002 UHF direct SCF procedure requested RMS Density converged to 0.61E-08 in 10 cycles = 0.7712 Cycle no: 9 Energy = -957.5895297 rmsG = 0.0001 rmsD = 0.0001 CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y & Z Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -0.2591689 -1.2864773 0.0010381 C 2 0.9592889 0.0000000 -0.0038423 H 3 1.5314897 0.0000000 0.9054102 Cl 4 -0.2591689 1.2864773 0.0010381 H 5 1.5245213 0.0000000 -0.9176508 E(HF) = -957.5895297 a.u. Estimating Force Constant Matrix by central-differences UHF direct SCF procedure requested RMS Density converged to 0.20E-08 in 36 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.41E-08 in 24 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.64E-08 in 33 cycles = 0.7711 UHF direct SCF procedure requested RMS Density converged to 0.98E-10 in 28 cycles = 0.7713 UHF direct SCF procedure requested RMS Density converged to 0.55E-08 in 35 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.48E-08 in 27 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.67E-08 in 22 cycles = 0.7713 UHF direct SCF procedure requested RMS Density converged to 0.77E-08 in 12 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.81E-08 in 36 cycles = 0.7710 UHF direct SCF procedure requested RMS Density converged to 0.71E-08 in 22 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.78E-08 in 12 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.69E-08 in 22 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.72E-08 in 12 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.64E-08 in 33 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.68E-08 in 22 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.32E-08 in 14 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.68E-08 in 22 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.75E-08 in 12 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.31E-08 in 35 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.69E-08 in 22 cycles = 0.7712 UHF direct SCF procedure requested RMS Density converged to 0.31E-08 in 14 cycles = 0.7712 Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) -1289.94 288.61 822.49 A" A' A' X Y Z X Y Z X Y Z 1 -0.171 -0.202 0.001 0.096 -0.667 0.000 -0.272 -0.234 0.001 2 0.000 0.845 0.000 -0.283 0.000 0.001 0.815 0.000 -0.003 3 0.000 -0.270 0.000 -0.076 0.000 -0.004 0.195 0.000 0.031 4 0.171 -0.202 -0.001 0.096 0.667 0.000 -0.272 0.234 0.001 5 0.000 -0.269 0.000 -0.076 0.000 0.005 0.195 0.000 -0.033 1046.73 1100.96 1213.52 A' A" A" X Y Z X Y Z X Y Z 1 0.000 0.000 -0.092 0.213 0.175 -0.001 0.000 0.000 0.084 2 0.002 0.000 0.443 0.000 -0.232 0.000 0.000 0.000 0.000 3 0.586 0.000 -0.224 0.000 -0.631 0.000 0.000 -0.701 0.000 4 0.000 0.000 -0.092 -0.213 0.175 0.001 0.000 0.000 -0.084 5 -0.587 0.000 -0.220 0.000 -0.629 0.000 0.000 0.703 0.000 1588.52 3350.88 3468.48 A' A' A' X Y Z X Y Z X Y Z 1 -0.020 -0.009 0.000 -0.002 -0.001 0.000 0.000 0.000 0.002 2 -0.258 0.000 0.001 0.215 0.000 -0.003 -0.003 0.000 -0.336 3 0.562 0.000 -0.389 -0.356 0.000 -0.586 0.348 0.000 0.574 4 -0.020 0.009 0.000 -0.002 0.001 0.000 0.000 0.000 0.002 5 0.565 0.000 0.384 -0.357 0.000 0.597 -0.339 0.000 0.568 ** Archive file written to unit 12 ** Total Cpu time: 180 mins. 58.37 secs. Total Wall time: 186 mins. 12.25 secs. Calculation finished: Wed Mar 19 13:41:04 1997 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y & Z Model: UHF /6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Use of molecular symmetry enabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- Cl 1 -0.2591689 -1.2864773 0.0010381 C 2 0.9592889 0.0000000 -0.0038423 H 3 1.5314897 0.0000000 0.9054102 Cl 4 -0.2591689 1.2864773 0.0010381 H 5 1.5245213 0.0000000 -0.9176508 Point Group = CS Order = 1 Nsymop = 2 This system has 6 degrees of freedom E(HF) = -957.589529700 = 0.7712 Atomic Charges from Electrostatic Potential Resolution: 1 points per atomic unit 4331 of 11109 gridpoints used in calculation Atom Charge ---- ----------- Cl 1 0.322274 C 2 -0.174938 H 3 0.265637 Cl 4 0.322274 H 5 0.264752 Total Charge = 1.000000 RMS fit: 2.144040 RRMS fit: 0.026285 Dipole moment from formal charges: x = 2.2839, y = 0.0000, z = -0.0053 = 2.2839 debye Mulliken Bond Order Matrix 1 2 3 4 5 1 0.00000 0.92536 -.00366 0.18973 -.00364 2 0.92536 0.00000 0.84724 0.92536 0.84722 3 -.00366 0.84724 0.00000 -.00366 -.00426 4 0.18973 0.92536 -.00366 0.00000 -.00364 5 -.00364 0.84722 -.00426 -.00364 0.00000 Atomic Valencies Atom Valency ---- ------- Cl 1 1.107782 C 2 3.545188 H 3 0.835650 Cl 4 1.107782 H 5 0.835667 Free Atomic Valencies Atom Valency ---- ------- Cl 1 0.513225 C 2 0.016058 H 3 -0.000024 Cl 4 0.513225 H 5 -0.000024 Lowdin Bond Order Matrix 1 2 3 4 5 1 0.00000 1.11507 0.02396 0.28474 0.02397 2 1.11507 0.00000 0.90108 1.11507 0.90106 3 0.02396 0.90108 0.00000 0.02396 0.00869 4 0.28474 1.11507 0.02396 0.00000 0.02397 5 0.02397 0.90106 0.00869 0.02397 0.00000 Atomic Valencies Atom Valency ---- ------- Cl 1 1.447744 C 2 4.032275 H 3 0.957693 Cl 4 1.447744 H 5 0.957687 Free Atomic Valencies Atom Valency ---- ------- Cl 1 0.510781 C 2 0.020847 H 3 0.000026 Cl 4 0.510781 H 5 0.000026 1 imaginary frequencies ignored Zero-point vibrational energy is 18.413 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 18.778 kcal/mol Translational Entropy: 39.197 cal/mol.K Rotational Entropy: 24.284 cal/mol.K Vibrational Entropy: 1.859 cal/mol.K ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. 24.33 secs. Total Wall time: 0 mins. 50.40 secs. ==================================== JOB3(single-point calc on the optimized geom from Gaussian 92) SPARTAN AB INITIO PROGRAM: SGI/R4K Release 3.1.5 CH2CL2.+, GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104) Calculation started: Sun Mar 9 15:02:00 1997 Run type: Single point energy Model: UHF/6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Number of electrons: 41 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 -0.5748082 -0.0045000 -0.3391425 Cl 2 -0.5748082 -0.0045000 1.3626575 Cl 3 0.9149428 -0.0045000 -1.1620075 H 4 -1.0841932 0.9485840 -0.6393825 H 5 -1.2492462 -0.7685860 -0.7368135 Point Group = C1 Order = 1 Nsymop = 1 This system has 9 degrees of freedom SCF converged to 0.96E-06 in 20 cycles. = 0.763 E(HF) = -957.5671043 a.u. ** Archive file written to unit 12 ** Total Cpu time: 0 mins. 55.79 secs. Total Wall time: 2 mins. 57.89 secs. Calculation finished: Sun Mar 9 15:04:58 1997 SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6 CH2CL2.+, GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104) Model: UHF /6-31G* Number of shells: 18 7 S shells 8 SP shells 3 6D shells Number of basis functions: 57 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 2 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- C 1 -0.5748082 -0.0045000 -0.3391425 Cl 2 -0.5748082 -0.0045000 1.3626575 Cl 3 0.9149428 -0.0045000 -1.1620075 H 4 -1.0841932 0.9485841 -0.6393825 H 5 -1.2492462 -0.7685859 -0.7368135 Point Group = C1 Order = 1 Nsymop = 1 This system has 9 degrees of freedom E(HF) = -957.567104300 = 0.7633 Atomic Charges from Electrostatic Potential Resolution: 1 points per atomic unit 4382 of 11109 gridpoints used in calculation Atom Charge ---- ----------- C 1 -0.167156 Cl 2 0.318791 Cl 3 0.318897 H 4 0.271822 H 5 0.257646 Total Charge = 1.000000 RMS fit: 1.789405 RRMS fit: 0.021905 Dipole moment from formal charges: x = -1.9784, y = 0.2771, z = -1.1675 = 2.3139 debye Mulliken Bond Order Matrix 1 2 3 4 5 1 0.00000 1.05029 1.05039 0.71946 0.78478 2 1.05029 0.00000 0.15807 -.00984 -.00534 3 1.05039 0.15807 0.00000 -.00982 -.00530 4 0.71946 -.00984 -.00982 0.00000 -.00493 5 0.78478 -.00534 -.00530 -.00493 0.00000 Atomic Valencies Atom Valency ---- ------- C 1 3.604917 Cl 2 1.193170 Cl 3 1.193327 H 4 0.694869 H 5 0.769206 Free Atomic Valencies Atom Valency ---- ------- C 1 0.098835 Cl 2 0.393137 Cl 3 0.393448 H 4 0.100055 H 5 0.041138 Lowdin Bond Order Matrix 1 2 3 4 5 1 0.00000 1.26572 1.26325 0.76073 0.83368 2 1.26572 0.00000 0.24411 0.02310 0.02606 3 1.26325 0.24411 0.00000 0.02298 0.02591 4 0.76073 0.02310 0.02298 0.00000 0.00934 5 0.83368 0.02606 0.02591 0.00934 0.00000 Atomic Valencies Atom Valency ---- ------- C 1 4.123386 Cl 2 1.558987 Cl 3 1.556245 H 4 0.816145 H 5 0.894985 Free Atomic Valencies Atom Valency ---- ------- C 1 0.105216 Cl 2 0.387541 Cl 3 0.387840 H 4 0.103019 H 5 0.042997 ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. 24.64 secs. Total Wall time: 1 mins. 13.23 secs. From cccc@qc.chem.ualberta.ca Fri Mar 21 13:30:53 1997 Received: from quartz.ucs.ualberta.ca for cccc@qc.chem.ualberta.ca by www.ccl.net (8.8.3/950822.1) id NAA00033; Fri, 21 Mar 1997 13:30:49 -0500 (EST) Received: from qc.chem.ualberta.ca (qc.chem.ualberta.ca [129.128.2.12]) by quartz.ucs.ualberta.ca (8.8.5/8.8.5) with ESMTP id LAA31320 for ; Fri, 21 Mar 1997 11:30:51 -0700 Received: (from cccc@localhost) by qc.chem.ualberta.ca (8.6.12/8.6.10) id LAA13513 for CHEMISTRY@www.ccl.net; Fri, 21 Mar 1997 11:28:06 -0700 Date: Fri, 21 Mar 1997 11:28:06 -0700 From: 3rd Canadian Computational Chemistry Conference Message-Id: <199703211828.LAA13513@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: 3rd Canadian Computational Chemistry Conference X-Sun-Charset: US-ASCII 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Second Announcement The 3rd Canadian Computational Chemistry Conference will take place July 19 - 23, 1997 in Edmonton, Alberta. Detailed information is available from the web site of the conference: http://www.chem.ualberta.ca/~cccc Schedule of the Conference ========================== Saturday Sunday Monday Tuesday Wednesday July 19 July 20 July 21 July 22 July 23 8:30 Opening Remarks 8:40 Lecture Lecture Lecture Lecture 9:20 Lecture Lecture Lecture Lecture 10:00 Break Break Break Break 10:20 Lecture Lecture Lecture Lecture 11:00 Lecture Lecture Lecture Lecture 11:40 Lunch Lunch Lunch Closing Remarks 1:20 Lecture Lecture Lecture 2:00 Registr. Lecture Lecture Lecture desk opens 2:40 Break Break Break 3:20 Lecture Lecture Lecture 4:00 Lecture Lecture Lecture 4:40 Break Break Break 6:00 Opening Posters A/ Posters B/ Social Social Social Deadlines ========= 1. Conference Registration (reduced conference fee) May 15, 1997 2. Conference Registration (regular conference fee) June 30, 1997 3. Submission of Abstracts June 30, 1997 Invited Lecturers ================= Preliminary list of invited speakers includes: Christopher Bayly, Merck Frosst, Canada Russell J. Boyd, Dalhousie University, Canada David A. Case, Scripps Research Institute, U.S.A. Anne M. Chaka, The Lubrizol Corporation, U.S.A. Thomas R. Cundari, The University of Memphis, U.S.A. Ernest R. Davidson, Indiana University, U.S.A. Geerd H.F. Diercksen, Max-Planck-Institut fuer Astrophysik, Germany Michel Dupuis, Pacific Northwest National Laboratory, U.S.A. Kimihiko Hirao, University of Tokyo, Japan Ray Kapral, University of Toronto, Canada Jacek Karwowski, N. Copernicus University, Poland Peter Margl, University of Calgary, Canada Gren N. Patey, University of British Columbia, Canada Julia Rice, IBM Almaden Research Center, U.S.A. Andrzej J. Sadlej, University of Lund, Sweden H.F. Schaefer III, University of Georgia, U.S.A. Peter Taylor, San Diego Supercomputer Center, U.S.A. Thanh N. Truong, University of Utah, U.S.A. Donald F. Weaver, Queen's University, Canada Michael Anthony Whitehead, McGill University, Canada Michael C. Zerner, University of Florida, U.S.A. Conference Fees =============== Before May 15 After May 15 Regular Participants $200 $220 Graduate Students $150 $170 Conference fee covers the costs of the Opening Social, ten refreshment breaks, munchies and beverage tickets during Poster Sessions, as well as the costs of running the Conference (rental of the Timms Centre, printing of Conference materials, etc). Please note that the Conference fee includes 7% GST. All costs are in Canadian dollars. Please make your cheques or money orders payable to: 3rd CCCC and mail them to 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 Accommodations ============== All hotel reservations must be done by participants. There are several hotels with easy access to the Conference site: (A) Lister Hall Cost is $26.88 per day for single room, $35.84 for twin room (all taxes included). Contact: The University of Alberta Guest Services 44 Lister Hall Edmonton, AB T6G 2H6 Phone: 403-492-4281 Fax: 403-492-7032 (B) Campus Tower Suite Hotel Cost is $65 per day (plus tax). The number of suites is limited. Contact: Campus Tower Suite Hotel 11145 - 87 Avenue Edmonton, AB T6G 0Y1 Phone: 403-439-6060 Fax: 403-433-4410 Registration ============ The conference is open for registration. You may register by WWW at the web site http://www.chem.ualberta.ca/~cccc. Alternatively, you may send us (or fax) the text version of the Registration Form, available from the Web site of the Conference (http://www.chem.ualberta.ca/~cccc). Correspondence regarding the Conference should be sent to: 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 FAX: 403-492-8231 If you have any questions, you may reach us at: cccc@qc.chem.ualberta.ca or EDGECOMK@QUCDN.QUEENSU.CA We are looking forward to seeing you at the 3rd CCCC. For the Organizing Committee of the 3rd CCCC, Mariusz Klobukowski and Ken Edgecombe From uucp@msi.com Fri Mar 21 15:30:57 1997 Received: from bioc1.msi.com for uucp@msi.com by www.ccl.net (8.8.3/950822.1) id OAA00572; Fri, 21 Mar 1997 14:34:38 -0500 (EST) Received: by bioc1.msi.com (5.64/0.0) id AA18676; Fri, 21 Mar 97 11:34:09 -0800 Received: from news.msi.com(146.202.0.224) by bioc1.msi.com via smap (V2.0) id xma018669; Fri, 21 Mar 97 11:33:55 -0800 Received: by news.biosym.com (4.1/SMI-4.1) id AA20788; Fri, 21 Mar 97 11:32:42 PST Newsgroups: msi.comp-chem-list Path: uucp From: Bob Funchess Subject: Re: ESR simulation software X-Nntp-Posting-Host: iris76 Content-Type: text/plain; charset=us-ascii To: Dale Andrew Braden Message-Id: <3332E29F.41C6@MolecularSimulationsInc.com> Sender: uucp@msi.com Content-Transfer-Encoding: 7bit Organization: Molecular Simulations Inc. References: Mime-Version: 1.0 Date: Fri, 21 Mar 1997 19:33:51 GMT X-Mailer: Mozilla 3.0Gold (X11; I; IRIX 6.2 IP22) Dale Andrew Braden wrote: > > Dear CCL, > > Does anybody know of any software (for PC, Mac, or SGI) that would > allow me to simulate ESR spectra of systems in which both the g and > A tensors are anisotropic? Two caveats: This was about 8 years ago, and I was doing deuterium NMR instead of ESR, so I'm not absolutely positive about the A tensor. I believe that FORTRAN source code for doing this is distributed with one of the Advances in Magnetic Resonance books... volume 8 or 9, I think. It used to be on a 5.25" high density MS-DOS diskette that came with the book. The software is from Jack Freed's group at Cornell. (The actual reference is Schneider, D.J. and Freed, J.H. in _Spin Labeling: Theory and Applications_, vol. 8; Berliner, L., Ed.; Academic Press 1989; Chapter 1.) I seem to vaguely remember having to rewrite some of the sections which used double precision complex algebra routines to get it to work on either the SGI or PC (or maybe both) because the FORTRAN compiler we had didn't support that construct at the time. This may or may not still be a problem, but it's not an insurmountable one; you just have to keep track of the real and imaginary components yourself. Regards, Bob Funchess -- Dr. Robert B. Funchess bobf@msi.com Senior Scientist, Scientific Support Voice (619) 458-9990 x738 Molecular Simulations Inc. FAX (619) 458-0431 9685 Scranton Road San Diego, CA 92121-3752 http://www.msi.com/ From ccl@www.ccl.net Fri Mar 21 18:30:54 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA01989; Fri, 21 Mar 1997 17:54:35 -0500 (EST) Received: from cbdcom-emh1.apgea.army.mil for grfamini@CBDCOM-EMH1.APGEA.ARMY.MIL by bedrock.ccl.net (8.8.3/950822.1) id RAA06790; Fri, 21 Mar 1997 17:54:35 -0500 (EST) Received: by cbdcom-emh1.apgea.army.mil with SMTP (Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63) id <01BC3620.C848D140@cbdcom-emh1.apgea.army.mil>; Fri, 21 Mar 1997 17:53:28 -0500 Message-ID: From: "Famini, George R." To: "'chemistry@ccl.net'" Subject: LV ACS Meeting Date: Fri, 21 Mar 1997 17:54:55 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 Encoding: 17 TEXT Status: RO Content-Length: 573 A reminder to those of you planning to submit abstracts for the LV ACS meeting: The Division of Computers in Chemistry deadline for abstract submission is 18 April 1997. Because of the short lead time between this date and my due date of the final program to ACS, I cannot allow this date to slip by too long. So please, be kind to your Program Chair, and submit papers on time (or even early, yes, I have one abstract already). A list of symposia for LV can be found at http://www.hackberry.niu.edu/COMP George Famini COMP Program Chair