From owner-chemistry@ccl.net Mon Sep 10 09:21:00 2012 From: "Adrian Stevens adrian.stevens^_^accelrys.com" To: CCL Subject: CCL: Accelrys Modeling and Simultion Survey and Webinar Series Message-Id: <-47557-120910091944-30692-XS9ZZdKgX045BGT2mR9KbA!A!server.ccl.net> X-Original-From: "Adrian Stevens" Date: Mon, 10 Sep 2012 09:19:43 -0400 Sent to CCL by: "Adrian Stevens" [adrian.stevens]-[accelrys.com] Dear CCL, As part of our recent release of Discovery Studio 3.5, Accelrys is running the following activities Life Sciences Modeling and Simulation Survey: --------------------------------------------- Accelrys are conducting a survey amongst users of either molecular simulation or molecular visualization software. We would like to understand which features are most important in todays market, so that we can continue to make the best scientific software! Please take a moment to complete our survey. In return, well enter you into a free draw for an Xbox 360 Kinect! http://www.zoomerang.com/Survey/WEB22GG6KAW8GN Discovery Studio Webinar Series ------------------------------- As part of the release of Discovery Studio 3.5, Accelrys is running a series of webinars to showcase new science and functionality: "Novel in silico Prediction Algorithms for the Design of Stable Biologics" September 27th Dr Lisa Yan "Antibody Design in Discovery Studio 3.5" October 4th Dr Anne Goupil "New Computational Methods for Fragment Based Lead Discovery" November 8th Dr Tien Luu To register for any of these, please go to: http://accelrys.com/events/webinars/discovery-studio/ Many thanks, Adrian Stevens, Product Marketing Manager, Life Sciences. From owner-chemistry@ccl.net Mon Sep 10 11:31:01 2012 From: "Icaro Putinhon Caruso ykrocaruso..hotmail.com" To: CCL Subject: CCL:G: frequency calculation Message-Id: <-47558-120910100027-15279-U+L6roEC82/sKdPLiVVS/Q ~ server.ccl.net> X-Original-From: "Icaro Putinhon Caruso" Date: Mon, 10 Sep 2012 10:00:26 -0400 Sent to CCL by: "Icaro Putinhon Caruso" [ykrocaruso=-=hotmail.com] Dear All, I am using (actually, learning!) Gaussian 9.0 to investigate the properties of flavonoids. Initially, I optimized the structure of the flavonoid rutin using RB3LYP/6-311+G(d,p) method. After, I tried to perform a frequency calculation using the same method (RB3LYP/6-311+G(d,p)). However, I find problems when this last job starts to run. Could anyone please help me understand what is happening? Following is the output file: Entering Gaussian System, Link 0=/opt/gaussian/g09/g09 Input=rutin_08ago12_1.com Output=rutin_08ago12_1.log Initial command: /opt/gaussian/g09/l1.exe /tmp/icarocaruso/watcher.RLxOX9Oki0/Gau-11300.inp - scrdir=/tmp/icarocaruso/watcher.RLxOX9Oki0/ Entering Link 1 = /opt/gaussian/g09/l1.exe PID= 11301. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Aug-2012 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %nprocshared=8 Will use up to 8 processors via shared memory. %mem=8GB %chk=rutin_08ago12_1.chk ---------------------------------------------------------------------- # rb3lyp/6-311+g(d,p) maxdisk=8GB freq geom=connectivity pop=full test ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----- Rutin ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44364 4.44806 -1.79338 C 0.59273 3.08288 -1.58909 C -0.48608 2.32096 -1.05819 C -1.67496 2.99587 -0.74981 C -1.84553 4.35742 -0.95303 C -0.76951 5.07114 -1.47632 H 1.27725 5.01162 -2.19718 H -2.77831 4.8485 -0.7144 C -2.64363 0.98148 0.06377 C -1.49328 0.26889 -0.15092 C -3.88481 0.48222 0.67643 C -4.36573 -0.8009 0.38128 C -5.5421 -1.25899 0.95046 C -6.25719 -0.43246 1.82982 C -5.79467 0.84532 2.11891 C -4.61609 1.3075 1.54029 H -3.84084 -1.43813 -0.31577 H -6.35399 1.48089 2.7985 H -4.26198 2.30407 1.76711 O -2.73318 2.30705 -0.2378 C -0.35313 0.89923 -0.80982 O 0.6767 0.27756 -1.13928 O -0.95505 6.40543 -1.66546 H -0.15267 6.80265 -2.02122 O -7.40589 -0.98055 2.3447 H -7.84949 -0.35806 2.92969 O -5.99462 -2.50905 0.64445 H -6.82498 -2.66044 1.11431 O -1.44982 -0.97773 0.42915 C 1.35616 -3.50737 -1.40805 C -0.05944 -3.56253 -1.97032 C -0.86905 -2.32443 -1.58715 C -0.7881 -2.11801 -0.06729 C 1.30159 -3.27289 0.10603 H 1.8919 -2.67535 -1.87804 O 0.54298 -2.09614 0.39637 O -2.22095 -2.44857 -2.03972 H -0.46019 -1.45527 -2.09802 O 2.03782 -4.73525 -1.63249 C 2.67355 -3.12703 0.7528 H 2.55537 -2.93555 1.82101 H 3.20881 -4.0683 0.62161 C 5.03218 1.18212 2.13836 C 4.67142 1.38298 0.65333 C 4.43588 0.03041 -0.03414 C 3.48589 -0.85335 0.77447 C 4.06491 0.22628 2.85756 H 5.52459 1.86986 0.16607 H 5.02243 2.16014 2.6241 H 2.47136 -0.44715 0.79992 H 4.55571 -0.07891 3.78532 H 5.39347 -0.50458 -0.08788 O 3.49567 -2.11793 0.15999 O 3.94943 0.29337 -1.34573 H 3.72549 -0.55322 -1.74813 O 3.52478 2.2226 0.59316 H 3.2619 2.32697 -0.33231 O 4.00197 -1.0034 2.09856 C 2.69086 0.79923 3.20411 H 2.1718 1.20098 2.33609 H 2.81254 1.6142 3.92341 H 2.07885 0.02283 3.66962 O 6.37054 0.69336 2.25136 H 6.3472 -0.26137 2.11267 O 1.76802 2.50242 -1.88091 H 1.66902 1.52677 -1.71939 O 0.04443 -3.70876 -3.38265 H 0.82297 -4.15044 0.57297 H -1.32331 -2.94501 0.42938 H -0.83285 -3.59131 -3.76602 H -0.5528 -4.45467 -1.54646 H 2.01099 -4.914 -2.57963 H -2.62572 -3.21721 -1.61751 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 Stoichiometry C27H30O16 Framework group C1[X(C27H30O16)] Deg. of freedom 213 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443636 4.448062 -1.793382 2 6 0 0.592726 3.082877 -1.589094 3 6 0 -0.486078 2.320962 -1.058189 4 6 0 -1.674956 2.995865 -0.749813 5 6 0 -1.845532 4.357423 -0.953033 6 6 0 -0.769514 5.071144 -1.476320 7 1 0 1.277254 5.011619 -2.197182 8 1 0 -2.778314 4.848496 -0.714402 9 6 0 -2.643634 0.981478 0.063769 10 6 0 -1.493277 0.268885 -0.150924 11 6 0 -3.884806 0.482223 0.676434 12 6 0 -4.365729 -0.800897 0.381276 13 6 0 -5.542096 -1.258985 0.950460 14 6 0 -6.257186 -0.432459 1.829821 15 6 0 -5.794674 0.845316 2.118907 16 6 0 -4.616092 1.307504 1.540290 17 1 0 -3.840839 -1.438129 -0.315769 18 1 0 -6.353992 1.480894 2.798501 19 1 0 -4.261982 2.304074 1.767113 20 8 0 -2.733182 2.307049 -0.237804 21 6 0 -0.353134 0.899232 -0.809815 22 8 0 0.676699 0.277563 -1.139281 23 8 0 -0.955048 6.405428 -1.665460 24 1 0 -0.152667 6.802653 -2.021223 25 8 0 -7.405892 -0.980545 2.344702 26 1 0 -7.849494 -0.358056 2.929694 27 8 0 -5.994619 -2.509053 0.644451 28 1 0 -6.824977 -2.660436 1.114312 29 8 0 -1.449820 -0.977733 0.429154 30 6 0 1.356155 -3.507369 -1.408045 31 6 0 -0.059442 -3.562528 -1.970316 32 6 0 -0.869048 -2.324431 -1.587153 33 6 0 -0.788104 -2.118008 -0.067290 34 6 0 1.301585 -3.272894 0.106032 35 1 0 1.891898 -2.675352 -1.878037 36 8 0 0.542977 -2.096145 0.396373 37 8 0 -2.220953 -2.448569 -2.039724 38 1 0 -0.460189 -1.455268 -2.098019 39 8 0 2.037820 -4.735253 -1.632491 40 6 0 2.673545 -3.127033 0.752795 41 1 0 2.555369 -2.935554 1.821011 42 1 0 3.208814 -4.068304 0.621612 43 6 0 5.032183 1.182118 2.138364 44 6 0 4.671421 1.382979 0.653328 45 6 0 4.435881 0.030414 -0.034142 46 6 0 3.485894 -0.853348 0.774470 47 6 0 4.064906 0.226282 2.857561 48 1 0 5.524586 1.869861 0.166067 49 1 0 5.022433 2.160140 2.624097 50 1 0 2.471362 -0.447146 0.799915 51 1 0 4.555712 -0.078914 3.785315 52 1 0 5.393469 -0.504581 -0.087883 53 8 0 3.495666 -2.117925 0.159987 54 8 0 3.949432 0.293368 -1.345729 55 1 0 3.725489 -0.553223 -1.748127 56 8 0 3.524778 2.222602 0.593160 57 1 0 3.261901 2.326973 -0.332311 58 8 0 4.001972 -1.003404 2.098564 59 6 0 2.690863 0.799231 3.204114 60 1 0 2.171799 1.200981 2.336094 61 1 0 2.812544 1.614202 3.923407 62 1 0 2.078850 0.022833 3.669616 63 8 0 6.370542 0.693364 2.251358 64 1 0 6.347196 -0.261371 2.112669 65 8 0 1.768016 2.502421 -1.880911 66 1 0 1.669016 1.526773 -1.719393 67 8 0 0.044430 -3.708764 -3.382654 68 1 0 0.822967 -4.150440 0.572972 69 1 0 -1.323314 -2.945009 0.429379 70 1 0 -0.832849 -3.591313 -3.766022 71 1 0 -0.552798 -4.454668 -1.546462 72 1 0 2.010990 -4.914000 -2.579628 73 1 0 -2.625716 -3.217207 -1.617510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913960 0.0574513 0.0446840 Standard basis: 6-311+G(d,p) (5D, 7F) There are 1126 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1126 basis functions, 1788 primitive gaussians, 1169 cartesian basis functions 160 alpha electrons 160 beta electrons nuclear repulsion energy 5731.5162739790 Hartrees. NAtoms= 73 NActive= 73 NUniq= 73 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 1126 RedAO= T NBF= 1126 NBsUse= 1119 1.00D-06 NBFU= 1119 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2251.12709710 A.U. after 16 cycles Convg = 0.8092D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 1119 NBasis= 1126 NAE= 160 NBE= 160 NFC= 0 NFV= 0 NROrb= 1119 NOA= 160 NOB= 160 NVA= 959 NVB= 959 **** Warning!!: The largest alpha MO coefficient is 0.88360751D+02 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 centers at a time, making 2 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=5. 222 vectors produced by pass 0 Test12= 1.53D-13 1.00D-09 XBig12= 5.21D+02 1.38D+01. AX will form 72 AO Fock derivatives at one time. 222 vectors produced by pass 1 Test12= 1.53D-13 1.00D-09 XBig12= 1.57D+02 2.30D+00. 221 vectors produced by pass 2 Test12= 1.53D-13 1.00D-09 XBig12= 1.68D+00 9.94D-02. Thank you very much, Sincerely, Icaro PhD Student, Dept. of Physics, UNESP/IBILCE Brazil From owner-chemistry@ccl.net Mon Sep 10 12:06:01 2012 From: "Hyunbok Lee mutebeat a gmail.com" To: CCL Subject: CCL:G: Gaussian error : l1002 Message-Id: <-47559-120910105043-7185-oRX/Z90C31m27zPSkQ0Tgw{}server.ccl.net> X-Original-From: Hyunbok Lee Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-C17956CD-F76A-4D54-82EF-292E85A96BDA Date: Mon, 10 Sep 2012 23:44:52 +0900 Mime-Version: 1.0 (1.0) Sent to CCL by: Hyunbok Lee [mutebeat*o*gmail.com] --Apple-Mail-C17956CD-F76A-4D54-82EF-292E85A96BDA Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=euc-kr Dear Mahmoud, I used B3LYP/6-31+G(d,p) geom=3Dcheck guess=3Dread and chk file was obtained from B3LYP/6-31G(d). Thank you for consideration. 2012. 9. 9. =BF=C0=C8=C4 4:20 "LNC*|*iaups.ac.ir LNC*|*iaups.ac.ir" =C0=DB=BC=BA: > Dear Hyunbok , >=20 > Please let me know your procedure of calculation (Method, Basis Set, Keywo= rds). >=20 > Bests, > Mahmoud >=20 >=20 >=20 > On Sun, Sep 9, 2012 at 7:53 AM, Hyunbok Lee mutebeat() gmail.com wrote: >=20 > Sent to CCL by: "Hyunbok Lee" [mutebeat:-:gmail.com] > Dear all, >=20 > I try to perform geometry optimization and frequency calculation > of C60 (fullerene) with Gaussian 09W. > However, it was not well done with following error messaege: >=20 > Error termination via Lnk1e in C:\G09W\l1002.exe >=20 > How can I solve this problem? > Any advice will be helpful to me. >=20 > Thanks in advance. >=20 > Hyunbok Lee >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= -=20 > E-mail to subscribers: CHEMISTRY%%ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST%%ccl.net or use>=20>=20>=20>=20>=20>=20 >=20 >=20 >=20 >=20 >=20 > --=20 > Laboratory of Nano Computations - LNC > Pharmaceutical Sciences Branch of Islamic Azad University - IAUPS >=20 >=20 >=20 >=20 >=20 >=20 --Apple-Mail-C17956CD-F76A-4D54-82EF-292E85A96BDA Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Dear Mahmoud,
I used B3LYP/6-31+G(d,p) geom=3Dcheck guess=3Dread
and chk file was obtained from B3LYP/6-31G(d).

Thank you for consideration.



2012. 9. 9. =EC=98=A4=ED=9B=84 4:20 "LNC*|*iaups.ac.ir LNC*|*iaups.ac.= ir" <owner-chemistry[*]ccl.net> =EC=9E=91=EC=84=B1:

Dear Hyunbok ,

Please let me know your procedure of calculation= (Method, Basis Set, Keywords).

Bests,
Mahmoud



On Sun, Sep 9, 2012 at 7:53 AM, Hyunbok Lee mutebeat(= ) gmail.com <owner-chemistry%%ccl.net= > wrote:

Sent to CCL by: "Hyunbok  Lee" [mutebeat:-:gmail.com]
Dear all,

I try to perform geometry optimization and frequency calculation
of C60 (fullerene) with Gaussian 09W.
However, it was not well done with following error messaege:

Error termination via Lnk1e in C:\G09W\l1002.exe

How can I solve this problem?
Any advice will be helpful to me.

Thanks in advance.

Hyunbok Lee



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Laboratory of Nano Computations - LNC
Pharmaceutical Sciences Branch of Islamic Azad= University - IAUPS






= --Apple-Mail-C17956CD-F76A-4D54-82EF-292E85A96BDA-- From owner-chemistry@ccl.net Mon Sep 10 12:44:01 2012 From: "Steven Trohalaki steven.trohalaki###wpafb.af.mil" To: CCL Subject: CCL: can't open PDB with TINKER GUI Message-Id: <-47560-120910113841-12670-xSBAqeddbpZMjKFMAsW+tg+/-server.ccl.net> X-Original-From: "Steven Trohalaki" Date: Mon, 10 Sep 2012 11:38:40 -0400 Sent to CCL by: "Steven Trohalaki" [steven.trohalaki[*]wpafb.af.mil] Im trying to import into FFE (TINKERs GUI) a structure I made with Materials Studio. I saved the Materials Studio structure as a PDB file. If I use the TINKER utility pdbxyz.x, I get a tinker.xyz file but when I try to open it in FFE, I get a blank screen and no Structural Hierarchy on the left side of the FFE display. Making up a tinker.key file before I try opening the tinker.xyz file doesnt help. I can open my PDB file directly with FFE. I am prompted to select a force field, I see a structure, and I see a Structural Hierarchy. Clicking on Keyword Editor allows me to select keywords and values for the keywords. However, when I click on Modeling Commands, the only commands I see are NUCEIC, PDBXYZ, and PROTEIN, i.e., I dont see Optimize, Dynamics, etc. I do see all of the Modeling Commands if I open one of the example files provided for TINKER, e.g., alkane.xyz. Id be obliged if anyone can tell me if Im doing anything wrong or if they have a work-around. Thanks. Steve T From owner-chemistry@ccl.net Mon Sep 10 16:13:00 2012 From: "Meera C meera*|*seascapelearning.com" To: CCL Subject: CCL: OpenEye Scientific Seminar on Role of Shape & Electrostatics in DD Message-Id: <-47561-120910160947-6102-/zmOHwQPTyeaRAKpxtYi7A(-)server.ccl.net> X-Original-From: "Meera C" Date: Mon, 10 Sep 2012 16:09:46 -0400 Sent to CCL by: "Meera C" [meera]|[seascapelearning.com] Hello CCL members We are pleased to invite interested (and qualified) researchers to attend a one day indepth seminar on the role of shape & electrostatics in drug discovery research. It will be held on Monday 29 Oct, 2012 at JNU/New Delhi and on Tuesday 30 Oct 2012 at NIPER-Mohali/Chandigarh. You can register and review the details at: http://www.seascapelearning.com/oesymp2012jnu.html http://www.seascapelearning.com/oesymp2012niper.html Best Regards Seascape Learning From owner-chemistry@ccl.net Mon Sep 10 20:42:00 2012 From: "quantum chem qchem66 ~ gmail.com" To: CCL Subject: CCL: Chemistry Message-Id: <-47562-120910202719-15041-eoJWfQ1igQWhhmqYRQgSyQ~!~server.ccl.net> X-Original-From: "quantum chem" Date: Mon, 10 Sep 2012 20:27:17 -0400 Sent to CCL by: "quantum chem" [qchem66+*+gmail.com] Dear Members, I shall appreciate if anyone of you could suggest me some good chemistry literature for a physicist who wants to do some work in quantum chemistry.How to get the conceptual knowledge of interpreting Molecular Orbitals, Bonding and electronic structure of an atom. Thanks qc From owner-chemistry@ccl.net Mon Sep 10 21:28:01 2012 From: "Marc marc-andre.belanger~~umontreal.ca" To: CCL Subject: CCL: Chemistry Message-Id: <-47563-120910212316-2222-nyLsWK86zf6yHin+yjOKHQ**server.ccl.net> X-Original-From: Marc Content-Type: multipart/alternative; boundary=Apple-Mail-1--347902955 Date: Mon, 10 Sep 2012 21:21:24 -0400 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Marc [marc-andre.belanger- -umontreal.ca] --Apple-Mail-1--347902955 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Hi, Maybe you could begin with the classics of Pauling. Dover books sells = them for cheap on Amazon. = http://www.amazon.com/Introduction-Quantum-Mechanics-Applications-Chemistr= y/dp/0486648710 http://www.amazon.com/General-Chemistry-Dover-Books/dp/0486656225 Marc-Andr=E9 B=E9langer. Universit=E9 de Montr=E9al On 2012-09-10, at 8:27 PM, quantum chem qchem66 ~ gmail.com wrote: >=20 > Sent to CCL by: "quantum chem" [qchem66+*+gmail.com] > Dear Members, > I shall appreciate if anyone of you could suggest me some = good=20 > chemistry literature for a physicist who wants to do some work in = quantum=20 > chemistry.How to get the conceptual knowledge of interpreting = Molecular=20 > Orbitals, Bonding and electronic structure of an atom. > Thanks > qc >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail-1--347902955 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 http://www.amazon.com/Introduction-Quantum-Mechan= ics-Applications-Chemistry/dp/0486648710
http://www.amazon.com/General-Chemistry-Dover-Books/dp/0486656225

Marc-Andr=E9 B=E9langer.
Universit=E9 de = Montr=E9al

On 2012-09-10, at 8:27 PM, quantum chem = qchem66 ~ gmail.com wrote:


Sent to CCL by: "quantum  chem" = [qchem66+*+gmail.com]
Dear Members,
=             &n= bsp;I shall appreciate if anyone of you could suggest me some good =
chemistry literature for a physicist who wants to do some work in = quantum
chemistry.How to get the conceptual knowledge of = interpreting Molecular
Orbitals, Bonding and electronic structure of = an atom.
Thanks
qc



-=3D This is automatically added = to each message by the mailing script =3D-
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<= /div>
= --Apple-Mail-1--347902955-- From owner-chemistry@ccl.net Mon Sep 10 22:02:00 2012 From: "Amy Austin amy_jean_austin/a\yahoo.com" To: CCL Subject: CCL: Chemistry Message-Id: <-47564-120910215916-10107-hnIkpUqygxwW/i6XGG5qGg .. server.ccl.net> X-Original-From: Amy Austin Content-Type: multipart/alternative; boundary="-790415396-1815034452-1347328748=:70861" Date: Mon, 10 Sep 2012 18:59:08 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Amy Austin [amy_jean_austin,,yahoo.com] ---790415396-1815034452-1347328748=:70861 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear CCLer's:=0A=0A=0AThe molecular core-valence partitioning can be quite = interesting. =0A=0A=0A=E2=80=9CAn Overlap Criterion for Selection of Core O= rbitals,=E2=80=9D Amy J. Austin, =0AAustin, Michael J. Frisch, J. A. Montgo= mery, Jr., and George A. =0APetersson, Theor. Chem. Acc.107, 180-186 (2002)= .=0A=0A=0AAll my best,=0A=0AAmy=0A=0A=0A=0A________________________________= =0A From: quantum chem qchem66 ~ gmail.com =0ATo: = "Austin, Amy J " =0ASent: Monday, Septe= mber 10, 2012 8:27 PM=0ASubject: CCL: Chemistry=0A =0A=0ASent to CCL by: "q= uantum=C2=A0 chem" [qchem66+*+gmail.com]=0ADear Members,=0A=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 I shall appreciate if anyone of you coul= d suggest me some good =0Achemistry literature for a physicist who wants to= do some work in quantum =0Achemistry.How to get the conceptual knowledge o= f interpreting Molecular =0AOrbitals, Bonding and electronic structure of a= n atom.=0AThanks=0Aqc=0A=0A=0A=0A-=3D This is automatically added to each m= essage by the mailing script =3D-=0ATo recover the email address of the aut= hor of the message, please change=0Athe strange characters on the top line = to the [#] sign. You can also=0Alook up the X-Original-From: line in the mail= header.=0A=0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0AE-mail to a= dministrators: CHEMISTRY-REQUEST[#]ccl.net or use=0A=C2=A0 =C2=A0 =C2=A0 http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A=0A= =C2=A0 =C2=A0 =C2=A0=0A=0ABefo= re posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl= .net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/con= ferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/inde= x.shtml=0A=0A=0A=C2= =A0 =C2=A0 =C2=A0=0A=0ARTFI: http://www.ccl= .net/chemistry/aboutccl/instructions/ ---790415396-1815034452-1347328748=:70861 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear CCLer= 's:


=E2=80=9CAn Overlap Criterion for Selection of Core Orbitals,=E2=80=9D Amy J. Austin, =0AAustin, Michael J. Frisch, J. A. Mont= gomery, Jr., and George A. =0APetersson, Theor. Chem. Acc. 107, 180-1= 86 (2002).


All my best,
<= br>
Amy

=
From:<= /b> quantum chem qchem66 ~ gmail.com <owner-chemistry[#]ccl.net>
To: "Austin, Amy J "= <amy_jean_austin[#]yahoo.com>
Sent: Monday, September 10, 2012 8:27 PM
Subject: CCL: Chemistry
=0A
Sent to CCL by: "quantum  chem" [qchem66+*+gmail.com]Dear Members,
              I shall = appreciate if anyone of you could suggest me some good
chemistry litera= ture for a physicist who wants to do some work in quantum
chemistry.How= to get the conceptual knowledge of interpreting Molecular
Orbitals, Bo= nding and electronic structure of an atom.
Thanks
qc



-= =3D This is automatically added to each message by the mailing script =3D-<= br= l= ook up the X-Original-From: line in the mail header.

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      <= a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank= ">http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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---790415396-1815034452-1347328748=:70861-- From owner-chemistry@ccl.net Mon Sep 10 22:55:00 2012 From: "dingxl dingxl() iccas.ac.cn" To: CCL Subject: CCL:G: frequency calculation Message-Id: <-47565-120910215453-7003-ZDrWjlNuGbnrwDgijc0iSQ:_:server.ccl.net> X-Original-From: dingxl Content-Type: multipart/alternative; boundary="----=_001_NextPart371301216150_=----" Date: Tue, 11 Sep 2012 09:55:00 +0800 Mime-Version: 1.0 Sent to CCL by: dingxl [dingxl\a/iccas.ac.cn] This is a multi-part message in MIME format. ------=_001_NextPart371301216150_=---- Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 SGksDQpBY3R1YWxseSB0aGVyZSBpcyBubyBwcm9ibGVtIGluIHlvdXIgcnVubmluZyBqb2IuDQpK dXN0IGJlIHBhdGllbnQgYW5kIHdhaXQgLS0gZnJlcSBqb2IgaXMgYWx3YXlzIHRpbWUtY29uc3Vt aW5nLg0KDQpCVFcsIHlvdSBjYW4gdXNlIG9wdCBhbmQgZnJlcSB0b2dldGhlciBpbiBvbmUgaW5w dXQgZmlsZSB0byBkbyBpdCBvbmUgYWZ0ZXIgdGhlIG90aGVyLA0KbGlrZQ0KI3JiM2x5cC82LTMx 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Hi,
Actually there is no problem in your r= unning=20 job.
Just be patient and wait -- freq = job=20 is always time-consuming.
 
BTW, you can use opt and freq together= =20 in one input file to do it one after the other,
like
#rb3lyp/6-311+g(d,p) opt freq
 
Associate Research Professor of Physical Che= mistry
State Key Lab for Struct. Chem. of = ;Unstable and Stable Species
Institute of Chemistry, The Chinese Academy&= nbsp;of Sciences
Zhongguancun North First Street 2,
Beijing 100190, P. R. China
 
Date: 2012-09-10 22:00
Subject: CCL:G: frequency calculation
 
Sent to CCL by: "Icaro Putinhon Caruso"=  [ykrocaruso=3D-=3Dhotmail.com]
Dear All,
I am using (actually, learning!) Gaussian&nb= sp;9.0 to investigate the properties 
of flavonoids. Initially, I optimized the&nb= sp;structure of the flavonoid rutin 
using RB3LYP/6-311+G(d,p) method. After, I t= ried to perform a frequency 
calculation using the same method (RB3LYP/6-= 311+G(d,p)). However, I find 
problems when this last job starts to&n= bsp;run. Could anyone please help me 
understand what is happening?
 
Following is the output file:
 
 
 Entering Gaussian System, Link 0=3D/opt/gau= ssian/g09/g09
 Input=3Drutin_08ago12_1.com
 Output=3Drutin_08ago12_1.log
 Initial command:
 /opt/gaussian/g09/l1.exe /tmp/icarocaruso/watcher.RLxOX9Ok= i0/Gau-11300.inp -
scrdir=3D/tmp/icarocaruso/watcher.RLxOX9Oki0/
 Entering Link 1 =3D /opt/gaussian/g09/l1.ex= e PID=3D     11301.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009= , Gaussian, Inc.
           &nb= sp;      All Rights Reserved.
  
 This is part of the Gaussian(R) 0= 9 program.  It is based on
 the Gaussian(R) 03 system (copyright 2= 003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1= 998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1= 995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright = 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright = 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright = 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright = 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) s= ystem (copyright 1983,
 Carnegie Mellon University). Gaussian is&nb= sp;a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and = ;confidential information,
 including trade secrets, belonging to = Gaussian, Inc.
  
 This software is provided under writte= n license and may be
 used, copied, transmitted, or stored o= nly in accord with that
 written license.
  
 The following legend is applicable onl= y to US Government
 contracts under FAR:
  
           &nb= sp;        RESTRICTED RIGHTS&= nbsp;LEGEND
  
 Use, reproduction and disclosure by th= e US Government is
 subject to restrictions as set forth&n= bsp;in subparagraphs (a)
 and (c) of the Commercial Computer&nbs= p;Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingf= ord CT 06492
  
  
 ---------------------------------------------------------------=
 Warning -- This program may not b= e used in any manner that
 competes with the business of Gaussian= , Inc. or will provide
 assistance to any competitor of Gaussi= an, Inc.  The licensee
 of this program is prohibited from&nbs= p;giving any competitor of
 Gaussian, Inc. access to this program.=   By using this program,
 the user acknowledges that Gaussian, I= nc. is engaged in the
 business of creating and licensing sof= tware in the field of
 computational chemistry and represents and&= nbsp;warrants to the
 licensee that it is not a competi= tor of Gaussian, Inc. and that
 it will not use this program in&n= bsp;any manner prohibited above.
 ---------------------------------------------------------------=
  
 
 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H.&nb= sp;B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G.&n= bsp;Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. = ;Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zhe= ng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J= . Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T.&= nbsp;Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bea= rpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R.=  Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C.&nbs= p;Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam,&= nbsp;M. Klene, J. E. Knox, J. B. Cross,=  
 V. Bakken, C. Adamo, J. Jaramillo,&nbs= p;R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi= , C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G.&= nbsp;Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. = ;Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V.&= nbsp;Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wa= llingford CT, 2009.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevA.02 11-Jun-2009<= /DIV>
           &nb= sp;    17-Aug-2012 
 ******************************************
 %NProcShared=3D8
 Will use up to    8 pro= cessors via shared memory.
 %nprocshared=3D8
 Will use up to    8 pro= cessors via shared memory.
 %mem=3D8GB
 %chk=3Drutin_08ago12_1.chk
 ---------------------------------------------------------------= -------
 # rb3lyp/6-311+g(d,p) maxdisk=3D8GB freq ge= om=3Dconnectivity pop=3Dfull test
 ---------------------------------------------------------------= -------
 1/10=3D4,30=3D1,38=3D1,57=3D2/1,3;
 2/12=3D2,17=3D6,18=3D5,40=3D1/2;
 3/5=3D4,6=3D6,7=3D111,11=3D2,16=3D1,25=3D1,30=3D1,71=3D2,74=3D-= 5,116=3D1/1,2,3;
 4//1;
 5/5=3D2,38=3D5,98=3D1/2;
 8/6=3D4,10=3D90,11=3D11/1;
 11/6=3D1,8=3D1,9=3D11,15=3D111,16=3D1/1,2,10;
 10/6=3D1/2;
 6/7=3D3,18=3D1,28=3D1/1;
 7/8=3D1,10=3D1,25=3D1/1,2,3,16;
 1/10=3D4,30=3D1/3;
 99//99;
 -----
 Rutin
 -----
 Symbolic Z-matrix:
 Charge =3D  0 Multiplicity =3D 1<= /DIV>
 C          &n= bsp;          0.44364&nb= sp;  4.44806  -1.79338 
 C          &n= bsp;          0.59273&nb= sp;  3.08288  -1.58909 
 C          &n= bsp;         -0.48608 &n= bsp; 2.32096  -1.05819 
 C          &n= bsp;         -1.67496 &n= bsp; 2.99587  -0.74981 
 C          &n= bsp;         -1.84553 &n= bsp; 4.35742  -0.95303 
 C          &n= bsp;         -0.76951 &n= bsp; 5.07114  -1.47632 
 H          &n= bsp;          1.27725&nb= sp;  5.01162  -2.19718 
 H          &n= bsp;         -2.77831 &n= bsp; 4.8485   -0.7144 
 C          &n= bsp;         -2.64363 &n= bsp; 0.98148   0.06377 
 C          &n= bsp;         -1.49328 &n= bsp; 0.26889  -0.15092 
 C          &n= bsp;         -3.88481 &n= bsp; 0.48222   0.67643 
 C          &n= bsp;         -4.36573 &n= bsp;-0.8009    0.38128 
 C          &n= bsp;         -5.5421 &nb= sp; -1.25899   0.95046 
 C          &n= bsp;         -6.25719 &n= bsp;-0.43246   1.82982 
 C          &n= bsp;         -5.79467 &n= bsp; 0.84532   2.11891 
 C          &n= bsp;         -4.61609 &n= bsp; 1.3075    1.54029 
 H          &n= bsp;         -3.84084 &n= bsp;-1.43813  -0.31577 
 H          &n= bsp;         -6.35399 &n= bsp; 1.48089   2.7985 
 H          &n= bsp;         -4.26198 &n= bsp; 2.30407   1.76711 
 O          &n= bsp;         -2.73318 &n= bsp; 2.30705  -0.2378 
 C          &n= bsp;         -0.35313 &n= bsp; 0.89923  -0.80982 
 O          &n= bsp;          0.6767&nbs= p;   0.27756  -1.13928 
 O          &n= bsp;         -0.95505 &n= bsp; 6.40543  -1.66546 
 H          &n= bsp;         -0.15267 &n= bsp; 6.80265  -2.02122 
 O          &n= bsp;         -7.40589 &n= bsp;-0.98055   2.3447 
 H          &n= bsp;         -7.84949 &n= bsp;-0.35806   2.92969 
 O          &n= bsp;         -5.99462 &n= bsp;-2.50905   0.64445 
 H          &n= bsp;         -6.82498 &n= bsp;-2.66044   1.11431 
 O          &n= bsp;         -1.44982 &n= bsp;-0.97773   0.42915 
 C          &n= bsp;          1.35616&nb= sp; -3.50737  -1.40805 
 C          &n= bsp;         -0.05944 &n= bsp;-3.56253  -1.97032 
 C          &n= bsp;         -0.86905 &n= bsp;-2.32443  -1.58715 
 C          &n= bsp;         -0.7881 &nb= sp; -2.11801  -0.06729 
 C          &n= bsp;          1.30159&nb= sp; -3.27289   0.10603 
 H          &n= bsp;          1.8919&nbs= p;  -2.67535  -1.87804 
 O          &n= bsp;          0.54298&nb= sp; -2.09614   0.39637 
 O          &n= bsp;         -2.22095 &n= bsp;-2.44857  -2.03972 
 H          &n= bsp;         -0.46019 &n= bsp;-1.45527  -2.09802 
 O          &n= bsp;          2.03782&nb= sp; -4.73525  -1.63249 
 C          &n= bsp;          2.67355&nb= sp; -3.12703   0.7528 
 H          &n= bsp;          2.55537&nb= sp; -2.93555   1.82101 
 H          &n= bsp;          3.20881&nb= sp; -4.0683    0.62161 
 C          &n= bsp;          5.03218&nb= sp;  1.18212   2.13836 
 C          &n= bsp;          4.67142&nb= sp;  1.38298   0.65333 
 C          &n= bsp;          4.43588&nb= sp;  0.03041  -0.03414 
 C          &n= bsp;          3.48589&nb= sp; -0.85335   0.77447 
 C          &n= bsp;          4.06491&nb= sp;  0.22628   2.85756 
 H          &n= bsp;          5.52459&nb= sp;  1.86986   0.16607 
 H          &n= bsp;          5.02243&nb= sp;  2.16014   2.6241 
 H          &n= bsp;          2.47136&nb= sp; -0.44715   0.79992 
 H          &n= bsp;          4.55571&nb= sp; -0.07891   3.78532 
 H          &n= bsp;          5.39347&nb= sp; -0.50458  -0.08788 
 O          &n= bsp;          3.49567&nb= sp; -2.11793   0.15999 
 O          &n= bsp;          3.94943&nb= sp;  0.29337  -1.34573 
 H          &n= bsp;          3.72549&nb= sp; -0.55322  -1.74813 
 O          &n= bsp;          3.52478&nb= sp;  2.2226    0.59316 
 H          &n= bsp;          3.2619&nbs= p;   2.32697  -0.33231 
 O          &n= bsp;          4.00197&nb= sp; -1.0034    2.09856 
 C          &n= bsp;          2.69086&nb= sp;  0.79923   3.20411 
 H          &n= bsp;          2.1718&nbs= p;   1.20098   2.33609 
 H          &n= bsp;          2.81254&nb= sp;  1.6142    3.92341 
 H          &n= bsp;          2.07885&nb= sp;  0.02283   3.66962 
 O          &n= bsp;          6.37054&nb= sp;  0.69336   2.25136 
 H          &n= bsp;          6.3472&nbs= p;  -0.26137   2.11267 
 O          &n= bsp;          1.76802&nb= sp;  2.50242  -1.88091 
 H          &n= bsp;          1.66902&nb= sp;  1.52677  -1.71939 
 O          &n= bsp;          0.04443&nb= sp; -3.70876  -3.38265 
 H          &n= bsp;          0.82297&nb= sp; -4.15044   0.57297 
 H          &n= bsp;         -1.32331 &n= bsp;-2.94501   0.42938 
 H          &n= bsp;         -0.83285 &n= bsp;-3.59131  -3.76602 
 H          &n= bsp;         -0.5528 &nb= sp; -4.45467  -1.54646 
 H          &n= bsp;          2.01099&nb= sp; -4.914    -2.57963 
 H          &n= bsp;         -2.62572 &n= bsp;-3.21721  -1.61751 
 
 
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGradGrad
 Berny optimization.
 Initialization pass.
 Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr= =3D1.00D-07
 Number of steps in this run=3D &n= bsp; 2 maximum allowed number of steps=3D&nb= sp;  2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGradGrad
 
 Stoichiometry    C27H30O16
 Framework group  C1[X(C27H30O16)]
 Deg. of freedom   213
 Full point group      &= nbsp;          C1 &= nbsp;    NOp   1
 Largest Abelian subgroup     = ;    C1      NOp &n= bsp; 1
 Largest concise Abelian subgroup C1 &n= bsp;    NOp   1
           &nb= sp;            = ; Standard orientation:       = ;            &= nbsp;     
 ---------------------------------------------------------------= ------
 Center     Atomic   &nb= sp;  Atomic         = ;    Coordinates (Angstroms)
 Number     Number   &nb= sp;   Type        &= nbsp;    X       &n= bsp;   Y        &nb= sp;  Z
 ---------------------------------------------------------------= ------
      1     &n= bsp;    6       &nb= sp;   0        0.44= 3636    4.448062   -1.793382
      2     &n= bsp;    6       &nb= sp;   0        0.59= 2726    3.082877   -1.589094
      3     &n= bsp;    6       &nb= sp;   0       -0.486078&= nbsp;   2.320962   -1.058189
      4     &n= bsp;    6       &nb= sp;   0       -1.674956&= nbsp;   2.995865   -0.749813
      5     &n= bsp;    6       &nb= sp;   0       -1.845532&= nbsp;   4.357423   -0.953033
      6     &n= bsp;    6       &nb= sp;   0       -0.769514&= nbsp;   5.071144   -1.476320
      7     &n= bsp;    1       &nb= sp;   0        1.27= 7254    5.011619   -2.197182
      8     &n= bsp;    1       &nb= sp;   0       -2.778314&= nbsp;   4.848496   -0.714402
      9     &n= bsp;    6       &nb= sp;   0       -2.643634&= nbsp;   0.981478    0.063769
     10      &= nbsp;   6        &n= bsp;  0       -1.493277 =    0.268885   -0.150924
     11      &= nbsp;   6        &n= bsp;  0       -3.884806 =    0.482223    0.676434
     12      &= nbsp;   6        &n= bsp;  0       -4.365729 =   -0.800897    0.381276
     13      &= nbsp;   6        &n= bsp;  0       -5.542096 =   -1.258985    0.950460
     14      &= nbsp;   6        &n= bsp;  0       -6.257186 =   -0.432459    1.829821
     15      &= nbsp;   6        &n= bsp;  0       -5.794674 =    0.845316    2.118907
     16      &= nbsp;   6        &n= bsp;  0       -4.616092 =    1.307504    1.540290
     17      &= nbsp;   1        &n= bsp;  0       -3.840839 =   -1.438129   -0.315769
     18      &= nbsp;   1        &n= bsp;  0       -6.353992 =    1.480894    2.798501
     19      &= nbsp;   1        &n= bsp;  0       -4.261982 =    2.304074    1.767113
     20      &= nbsp;   8        &n= bsp;  0       -2.733182 =    2.307049   -0.237804
     21      &= nbsp;   6        &n= bsp;  0       -0.353134 =    0.899232   -0.809815
     22      &= nbsp;   8        &n= bsp;  0        0.676699&= nbsp;   0.277563   -1.139281
     23      &= nbsp;   8        &n= bsp;  0       -0.955048 =    6.405428   -1.665460
     24      &= nbsp;   1        &n= bsp;  0       -0.152667 =    6.802653   -2.021223
     25      &= nbsp;   8        &n= bsp;  0       -7.405892 =   -0.980545    2.344702
     26      &= nbsp;   1        &n= bsp;  0       -7.849494 =   -0.358056    2.929694
     27      &= nbsp;   8        &n= bsp;  0       -5.994619 =   -2.509053    0.644451
     28      &= nbsp;   1        &n= bsp;  0       -6.824977 =   -2.660436    1.114312
     29      &= nbsp;   8        &n= bsp;  0       -1.449820 =   -0.977733    0.429154
     30      &= nbsp;   6        &n= bsp;  0        1.356155&= nbsp;  -3.507369   -1.408045
     31      &= nbsp;   6        &n= bsp;  0       -0.059442 =   -3.562528   -1.970316
     32      &= nbsp;   6        &n= bsp;  0       -0.869048 =   -2.324431   -1.587153
     33      &= nbsp;   6        &n= bsp;  0       -0.788104 =   -2.118008   -0.067290
     34      &= nbsp;   6        &n= bsp;  0        1.301585&= nbsp;  -3.272894    0.106032
     35      &= nbsp;   1        &n= bsp;  0        1.891898&= nbsp;  -2.675352   -1.878037
     36      &= nbsp;   8        &n= bsp;  0        0.542977&= nbsp;  -2.096145    0.396373
     37      &= nbsp;   8        &n= bsp;  0       -2.220953 =   -2.448569   -2.039724
     38      &= nbsp;   1        &n= bsp;  0       -0.460189 =   -1.455268   -2.098019
     39      &= nbsp;   8        &n= bsp;  0        2.037820&= nbsp;  -4.735253   -1.632491
     40      &= nbsp;   6        &n= bsp;  0        2.673545&= nbsp;  -3.127033    0.752795
     41      &= nbsp;   1        &n= bsp;  0        2.555369&= nbsp;  -2.935554    1.821011
     42      &= nbsp;   1        &n= bsp;  0        3.208814&= nbsp;  -4.068304    0.621612
     43      &= nbsp;   6        &n= bsp;  0        5.032183&= nbsp;   1.182118    2.138364
     44      &= nbsp;   6        &n= bsp;  0        4.671421&= nbsp;   1.382979    0.653328
     45      &= nbsp;   6        &n= bsp;  0        4.435881&= nbsp;   0.030414   -0.034142
     46      &= nbsp;   6        &n= bsp;  0        3.485894&= nbsp;  -0.853348    0.774470
     47      &= nbsp;   6        &n= bsp;  0        4.064906&= nbsp;   0.226282    2.857561
     48      &= nbsp;   1        &n= bsp;  0        5.524586&= nbsp;   1.869861    0.166067
     49      &= nbsp;   1        &n= bsp;  0        5.022433&= nbsp;   2.160140    2.624097
     50      &= nbsp;   1        &n= bsp;  0        2.471362&= nbsp;  -0.447146    0.799915
     51      &= nbsp;   1        &n= bsp;  0        4.555712&= nbsp;  -0.078914    3.785315
     52      &= nbsp;   1        &n= bsp;  0        5.393469&= nbsp;  -0.504581   -0.087883
     53      &= nbsp;   8        &n= bsp;  0        3.495666&= nbsp;  -2.117925    0.159987
     54      &= nbsp;   8        &n= bsp;  0        3.949432&= nbsp;   0.293368   -1.345729
     55      &= nbsp;   1        &n= bsp;  0        3.725489&= nbsp;  -0.553223   -1.748127
     56      &= nbsp;   8        &n= bsp;  0        3.524778&= nbsp;   2.222602    0.593160
     57      &= nbsp;   1        &n= bsp;  0        3.261901&= nbsp;   2.326973   -0.332311
     58      &= nbsp;   8        &n= bsp;  0        4.001972&= nbsp;  -1.003404    2.098564
     59      &= nbsp;   6        &n= bsp;  0        2.690863&= nbsp;   0.799231    3.204114
     60      &= nbsp;   1        &n= bsp;  0        2.171799&= nbsp;   1.200981    2.336094
     61      &= nbsp;   1        &n= bsp;  0        2.812544&= nbsp;   1.614202    3.923407
     62      &= nbsp;   1        &n= bsp;  0        2.078850&= nbsp;   0.022833    3.669616
     63      &= nbsp;   8        &n= bsp;  0        6.370542&= nbsp;   0.693364    2.251358
     64      &= nbsp;   1        &n= bsp;  0        6.347196&= nbsp;  -0.261371    2.112669
     65      &= nbsp;   8        &n= bsp;  0        1.768016&= nbsp;   2.502421   -1.880911
     66      &= nbsp;   1        &n= bsp;  0        1.669016&= nbsp;   1.526773   -1.719393
     67      &= nbsp;   8        &n= bsp;  0        0.044430&= nbsp;  -3.708764   -3.382654
     68      &= nbsp;   1        &n= bsp;  0        0.822967&= nbsp;  -4.150440    0.572972
     69      &= nbsp;   1        &n= bsp;  0       -1.323314 =   -2.945009    0.429379
     70      &= nbsp;   1        &n= bsp;  0       -0.832849 =   -3.591313   -3.766022
     71      &= nbsp;   1        &n= bsp;  0       -0.552798 =   -4.454668   -1.546462
     72      &= nbsp;   1        &n= bsp;  0        2.010990&= nbsp;  -4.914000   -2.579628
     73      &= nbsp;   1        &n= bsp;  0       -2.625716 =   -3.217207   -1.617510
 ---------------------------------------------------------------= ------
 Rotational constants (GHZ):    &n= bsp; 0.0913960      0.0574513 &nbs= p;    0.0446840
 Standard basis: 6-311+G(d,p) (5D, 7F)
 There are  1126 symmetry adapted = basis functions of A   symmetry.
 Integral buffers will be    = 131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned&nb= sp;on.
  1126 basis functions,  1788 prim= itive gaussians,  1169 cartesian basis 
functions
   160 alpha electrons   &nbs= p;  160 beta electrons
       nuclear repulsion = ;energy      5731.5162739790 Hartrees.<= /DIV>
 NAtoms=3D   73 NActive=3D   = 73 NUniq=3D   73 SFac=3D 7.50D-01 NAtFM= M=3D   80 NAOKFM=3DF 
Big=3DT
 One-electron integrals computed using PRISM= .
 NBasis=3D  1126 RedAO=3D T  NBF= =3D  1126
 NBsUse=3D  1119 1.00D-06 NBFU=3D  = ;1119
 Harris functional with IExCor=3D  402&= nbsp;diagonalized for initial guess.
 ExpMin=3D 4.38D-02 ExpMax=3D 8.59D+03 ExpMx= C=3D 1.30D+03 IAcc=3D2 IRadAn=3D    &nb= sp;    0 
AccDes=3D 0.00D+00
 HarFok:  IExCor=3D  402 AccDes=3D = ;0.00D+00 IRadAn=3D        &n= bsp;0 IDoV=3D 1
 ScaDFX=3D  1.000000  1.000000  1.= 000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D    &nbs= p;      0 FMFlag=3D   &n= bsp;  100000 FMFlg1=3D      &= nbsp;    1
         NFxFlg=3D =           0 DoJE=3D= T BraDBF=3DF KetDBF=3DT FulRan=3DT
         Omega=3D &= nbsp;0.000000  0.000000  1.000000  0.000000&= nbsp; 0.000000 ICntrl=3D     
500 IOpCl=3D  0
         NMat0=3D &= nbsp;  1 NMatS0=3D    1 NMatT0=3D&= nbsp;   0 NMatD0=3D    1 NMtD= S0=3D    0 
NMtDT0=3D    0
         I1Cent=3D =           4 NGrid= =3D           0.
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A)&nbs= p;(A) (A) (A) (A) (A) (A) (A) (A) = (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A)
       Virtual   (A= ) (A) (A) (A) (A) (A) (A) (A) (A)&= nbsp;(A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A) (A)
           &nb= sp;     (A) (A) (A) (A) (A)&n= bsp;(A) (A) (A) (A) (A) (A)
 The electronic state of the initial&nb= sp;guess is 1-A.
 Requested convergence on RMS density m= atrix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density m= atrix=3D1.00D-06.
 Requested convergence on     = ;        energy=3D1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =3D  -2251.1= 2709710     A.U. after   16&n= bsp;cycles
           &nb= sp; Convg  =3D    0.8092D-08  = ;           -V/T&nb= sp;=3D  2.0037
 Range of M.O.s used for correlation:&n= bsp;    1  1119
 NBasis=3D  1126 NAE=3D   160 = ;NBE=3D   160 NFC=3D     0&nb= sp;NFV=3D     0
 NROrb=3D   1119 NOA=3D   160=  NOB=3D   160 NVA=3D   959 NV= B=3D   959
 
 **** Warning!!: The largest alpha MO&n= bsp;coefficient is  0.88360751D+02
 
 PrsmSu:  requested number of processor= s reduced to:   6 ShMem   1&n= bsp;Linda.
 Symmetrizing basis deriv contribution to&nb= sp;polar:
 IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
 G2DrvN: will do    37 center= s at a time, making    2 pass= es doing MaxLOS=3D2.
 Calling FoFCou, ICntrl=3D  3107 FMM=3D= T I1Cent=3D   0 AccDes=3D 0.00D+00.
 Calling FoFCou, ICntrl=3D  3107 FMM=3D= T I1Cent=3D   0 AccDes=3D 0.00D+00.
 FoFDir/FoFCou used for L=3D0 through L= =3D2.
 End of G2Drv Frequency-dependent properties=  file   721 does not exist.
 End of G2Drv Frequency-dependent properties=  file   722 does not exist.
          IDoAtm=3D= 11111111111111111111111111111111111111111111111111
          IDoAtm=3D= 11111111111111111111111
          Different= iating once with respect to electric field.<= /DIV>
           &nb= sp;    with respect to dipole fiel= d.
          Different= iating once with respect to nuclear coordina= tes.
          There&nbs= p;are   222 degrees of freedom in = the 1st order CPHF.  
IDoFFX=3D5.
    222 vectors produced by p= ass  0 Test12=3D 1.53D-13 1.00D-09 XBig12=3D=  
5.21D+02 1.38D+01.
 AX will form    72 AO F= ock derivatives at one time.
    222 vectors produced by p= ass  1 Test12=3D 1.53D-13 1.00D-09 XBig12=3D=  
1.57D+02 2.30D+00.
    221 vectors produced by p= ass  2 Test12=3D 1.53D-13 1.00D-09 XBig12=3D=  
1.68D+00 9.94D-02.
 
Thank you very much,
Sincerely,
Icaro
 
PhD Student,
Dept. of Physics,
UNESP/IBILCE
Brazil
 
 
 
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------=_001_NextPart371301216150_=------ From owner-chemistry@ccl.net Mon Sep 10 23:30:00 2012 From: "Jana Precechtelova j.precechtelova||gmail.com" To: CCL Subject: CCL: Chemistry Message-Id: <-47566-120910224708-14298-PPjiwcUKLGxX5BD/pmgNrQ/a\server.ccl.net> X-Original-From: Jana Precechtelova Content-Type: multipart/alternative; boundary=e89a8f83a821ad732904c964169b Date: Tue, 11 Sep 2012 04:47:01 +0200 MIME-Version: 1.0 Sent to CCL by: Jana Precechtelova [j.precechtelova/a\gmail.com] --e89a8f83a821ad732904c964169b Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, what about this one: http://www.amazon.ca/Introduction-Molecular-Orbitals-Yves-Jean/dp/019506918= 8 I think it explains the MOs very nicely. Jana 2012/9/11 quantum chem qchem66 ~ gmail.com > > Sent to CCL by: "quantum chem" [qchem66+*+gmail.com] > Dear Members, > I shall appreciate if anyone of you could suggest me some > good > chemistry literature for a physicist who wants to do some work in quantum > chemistry.How to get the conceptual knowledge of interpreting Molecular > Orbitals, Bonding and electronic structure of an atom. > Thanks > qc > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D Jana Precechtelova ---------------------------------------------- Department of Chemistry Pavillon Roger-Gaudry Universit=E9 de Montr=E9al 2900, boul. =C9douard-Montpetit Montr=E9al Quebec, H3T 1J4 Canada =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D --e89a8f83a821ad732904c964169b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

what about this one:
http://www.amazon.ca/Intro= duction-Molecular-Orbitals-Yves-Jean/dp/0195069188
I think it explai= ns the MOs very nicely.

Jana



2012/9/11 quantum chem q= chem66 ~ gmail.com <<= a href=3D"mailto:owner-chemistry a ccl.net" target=3D"_blank">owner-chemistry= a ccl.net>

Sent to CCL by: "quantum =A0chem" [qchem66+*+gmail.com]
Dear Members,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 I shall appreciate if anyone of you could sugge= st me some good
chemistry literature for a physicist who wants to do some work in quantum chemistry.How to get the conceptual knowledge of interpreting Molecular
Orbitals, Bonding and electronic structure of an atom.
Thanks
qc



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Jana = Precechtelova
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Departme= nt of Chemistry
Pavillon Roger-Gaudry
Universit=E9 de Montr=E9al
2900, boul. =C9douard-Montpetit
Montr=E9al Quebec, H3T 1J4
Canada
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