From owner-chemistry@ccl.net Mon Sep 28 03:41:00 2009 From: "Vincent Leroux vincent.leroux:+:loria.fr" To: CCL Subject: CCL: Who is the best philosopher(s) of science now? Message-Id: <-40364-090928030207-2813-j8ppfD0XmOM3I47Sop+tSQ]![server.ccl.net> X-Original-From: Vincent Leroux Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 28 Sep 2009 09:01:57 +0200 MIME-Version: 1.0 Sent to CCL by: Vincent Leroux [vincent.leroux+*+loria.fr] Hello, If bias is tolerated, as I am French and you are Canadian I will suggest Hubert Reeves... VL Sengen Sun sengensun : yahoo.com a écrit : > Sent to CCL by: Sengen Sun [sengensun###yahoo.com] > I'd like to read more things from the best philosopher(s) of science (chemistry) who are still alive and also universally recognized without significant controversy. I'd like a few recommendations from the CClist members. Any one's help would be appreciated. In exchange, I'd like to share my favorite: > > So far, the best one I like is Professor John Polanyi. I may be a little biased as I am also a Canadian citizen. At least, his remarks fit to my taste. For example: > > http://www.nserc-crsng.gc.ca/Prizes-Prix/Polanyi-Polanyi/Interview-Interview_eng.asp > . > http://www.nserc-crsng.gc.ca/Prizes-Prix/Herzberg-Herzberg/Profiles-Profils/JohnCPolanyi_eng.asp > . > http://nobelprize.org/nobel_prizes/chemistry/articles/polanyi/index.html > . > > Some quotes from above links: > > "It's like asking, 'Why do you want to stay alive?' The reason is that you want to achieve something. It’s an outgrowth of being alive that you are challenged to try to discover something." > > Q: What are the major barriers to scientific discovery and success today? > > A: "It is an interesting question – whether anything has changed in that regard. I can't see any change. Everybody is reliant on their scientific judgement. You can't be too timid. You've got to ask questions that are worth asking, and stretch yourself to the limit, but not beyond. There are no explicit rules guiding scientific judgment – you have to learn it from someone who has the quality. That's how we all learned it in the past, and that's how we all learn it today – we fight to get into the best laboratories. " > > Q: What about the role of personal determination to supplement this judgement? How did you respond when in 1959 your seminal paper providing the first theoretical description of chemical lasers was rejected by the prestigious journal Physical Review Letters? > > A: "That experience is one that all ambitious scientists have. There are two reasons for having a paper rejected – either it's no good or it's too new. One has to teach one's students that if you have a new idea, don't expect the world of science to embrace it right away. It's as if science has an immune system and rejects new tissue. And it has to, otherwise it would have a leg sticking out of its head. You're going to be tested when you suggest anything new. " > > I think these are tremendous remarks since Thomas Kuhn, encouraging young people who have determination in scientific discovery. He also gives realistic accounts of the reasons for the main stream community to resist new scientific discoveries in the modern era of human civilization. From the positive side, he provides a solution for the resistance to be managed - determination/ persistence/ patience - (a long-term struggle and confrontation as said by Kuhn). A scientific truth won't die. > > Enjoy! > > > Sengen > > > > > > > > > > > From owner-chemistry@ccl.net Mon Sep 28 04:46:01 2009 From: "Gonzalo Jim nez-Os s gjimenez#,#unizar.es" To: CCL Subject: CCL: AIM theory with weak interactions Message-Id: <-40365-090928044349-21143-lJYZ4Kh8RU899ZGcI1a04w ~ server.ccl.net> X-Original-From: "Gonzalo Jim nez-Os s" Date: Mon, 28 Sep 2009 04:43:45 -0400 Sent to CCL by: "Gonzalo Jim nez-Os s" [gjimenez.]|[.unizar.es] Dear CCL'ers, I have some theoretical doubts about the aplicability of the Atoms In Molecules theory in systems in which the interactions between two molecular fragments are middle- or long-range and mainly related to (non-local) electronic correlation effects (dispersion) like those ocurring in van der Waals complexes. For example, I've been performing some calculations with the well-known benchmarck benzene dimer. Whereas the p-p stacked minimum is located only with correlated ab initio methods (common DFT fails and separate the two monomers), when the wavefunction (the SCF density) calculated through DFT (i.e. B3LYP) on the optimized MP2 geometry is analyzed within the AIM context (EXT94b program), exactly the same number of critical points (CP) are found with respect to those found in the MP2 wavefunction, including seven CPs between the two fragments in the interaction region. So, my question is: if common DFT (or in the extreme case, HF) cannot account for dynamic correlation effects, how these critical points related to "weak interactions" between the two fragments can be located in the density topology? Is there any physical/theoretical inconsistency on these results? Moreover, the value of density (rho) of these zero-gradient points is very similar in fully uncorrelated methods (HF), DFT (BLYP, B3LYP) and MP2. Is there any plausible explanation for these results? Thank you very much in advance, Gonzalo Jimnez-Oss University of Zaragoza From owner-chemistry@ccl.net Mon Sep 28 09:35:00 2009 From: "Esteban Gabriel Vega Hissi egvega^gmail.com" To: CCL Subject: CCL:G: Regarding NBO Results Message-Id: <-40366-090928093211-30710-j4/kCW3ZZPy7I9aAJqu87w-*-server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=0016364c75134210190474a352a5 Date: Mon, 28 Sep 2009 10:31:55 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega]~[gmail.com] --0016364c75134210190474a352a5 Content-Type: text/plain; charset=ISO-8859-1 Hi CCL readers, I'm nearly new in NBO analysis: I have applied it to small molecules and I have no problems, but when I tried the system I'm studying, bilirubin (79 atoms, delocalized structure, intramolecular hydrogen bonded), the Second Order Perturbation Theory Analysis gives strange (at least for me) results I can't understand. Briefly, focusing on Oxygens lone pairs(LP), the program outputs interactions between orbitals more than 10 angstroms far away with high (more than 400 kcal) energy values. I haven't seen them before so I'm confused. I paste here an xyz file of bilirubin and a tiny piece of NBO output fragment regarding O1 LPs (the full output reaches the 4M; atom numbering is the same in both xyz and NBO output). I used NBO 3.1 implemented in Gaussian03. The route of the calculation I requested was: # opt=(gdiis,z-matrix) b3lyp/6-31+g(d,p) pop=nbo scf=(maxcycle=800) No error was found. Thanks in advance for any answer! Biochemistry Esteban Gabriel Vega Hissi Universidad Nacional de San Luis - Argentina Cut Here for xyz file ----------------------- 79 rt0 O 5.160117 -2.028697 0.837139 C 4.920366 -0.833243 1.121158 N 3.989739 -0.079169 0.461200 C 3.935457 1.221964 0.968493 C 4.911934 1.271607 2.047385 C 5.512534 0.033239 2.162332 C 3.084030 2.217627 0.572857 C 2.026434 2.217524 -0.389638 N 1.609759 1.134166 -1.147347 C 0.550142 1.475165 -1.934906 C 0.242388 2.818677 -1.693104 C 1.179387 3.290429 -0.729280 C -0.028781 0.451438 -2.882255 C -0.597580 -0.776697 -2.212617 N -1.648631 -0.643612 -1.353978 C -2.056625 -1.881038 -0.881750 C -1.213646 -2.834661 -1.484812 C -0.287536 -2.137199 -2.313029 C -3.104010 -2.123309 0.062694 C -3.951404 -1.257357 0.697684 C -4.934568 -1.559640 1.747553 C -5.527436 -0.377532 2.142054 C -4.939468 0.696417 1.338103 N -4.014259 0.121069 0.507983 O -5.180334 1.926424 1.365472 H 3.598138 -0.435489 -0.409148 H 3.212039 3.162344 1.090563 H 2.016550 0.208048 -1.187381 H -0.812535 0.933230 -3.477056 H 0.746521 0.134944 -3.588691 H -2.051763 0.263712 -1.157362 H -3.221791 -3.168006 0.326340 H -3.619427 0.676940 -0.248844 C 5.146668 2.485762 2.894434 H 4.285456 2.692732 3.541598 H 6.020367 2.362870 3.537190 H 5.313727 3.375764 2.277678 C -6.541267 -0.097942 3.203128 H -6.531844 0.967680 3.447393 H -7.558775 -0.347989 2.874626 H -6.340325 -0.674094 4.113357 C -1.289803 -4.323410 -1.296448 H -0.616513 -4.679519 -0.505462 H -2.300261 -4.649770 -1.034138 H -1.014568 -4.849861 -2.216593 C 1.261923 4.685748 -0.178222 H 0.988585 5.425762 -0.938120 H 0.591347 4.837094 0.677999 H 2.274148 4.931906 0.155298 C 6.524088 -0.382199 3.118558 C 7.087588 -1.601829 3.201354 H 6.841102 0.381218 3.826776 H 7.838323 -1.805972 3.958385 H 6.812997 -2.403792 2.525839 C -5.139600 -2.907380 2.268888 C -6.206340 -3.353434 2.954690 H -4.339655 -3.617739 2.070689 H -6.247375 -4.382342 3.297737 H -7.065102 -2.730580 3.176311 C -0.833263 3.640568 -2.359367 C -1.927767 4.194645 -1.425980 H -1.313084 3.054064 -3.148222 H -0.371801 4.502368 -2.860367 H -1.508588 4.782792 -0.604947 H -2.573708 4.885945 -1.984585 C -2.844725 3.149046 -0.828192 O -2.913025 1.997634 -1.273877 O -3.568299 3.595949 0.174797 H -4.208225 2.902850 0.578679 C 0.780350 -2.765446 -3.174123 C 1.883154 -3.533719 -2.419543 H 1.253824 -1.999522 -3.795178 H 0.313439 -3.474899 -3.870661 H 1.471730 -4.309816 -1.768408 H 2.523573 -4.061215 -3.139891 C 2.806483 -2.669359 -1.588351 O 2.881358 -1.444499 -1.738208 O 3.531240 -3.352253 -0.728172 H 4.174126 -2.782075 -0.172131 ----------------------- Cut Here for nbo output ----------------------- 140. LP ( 1) O 1 /156. RY*( 1) O 1 9.62 1.06 0.091 140. LP ( 1) O 1 /157. RY*( 2) O 1 253.14 0.91 0.433 140. LP ( 1) O 1 /158. RY*( 3) O 1 20.30 2.42 0.200 140. LP ( 1) O 1 /159. RY*( 4) O 1 26.55 2.26 0.221 140. LP ( 1) O 1 /161. RY*( 6) O 1 2.48 3.52 0.085 140. LP ( 1) O 1 /162. RY*( 7) O 1 50.61 1.50 0.249 140. LP ( 1) O 1 /164. RY*( 9) O 1 35.45 2.39 0.263 140. LP ( 1) O 1 /165. RY*( 10) O 1 9.17 2.77 0.144 140. LP ( 1) O 1 /166. RY*( 11) O 1 8.44 1.68 0.108 140. LP ( 1) O 1 /167. RY*( 12) O 1 23.90 2.48 0.220 140. LP ( 1) O 1 /168. RY*( 13) O 1 709.92 0.67 0.623 140. LP ( 1) O 1 /169. RY*( 14) O 1 80.28 2.12 0.372 140. LP ( 1) O 1 /170. RY*( 1) C 2 22.85 1.57 0.170 140. LP ( 1) O 1 /171. RY*( 2) C 2 3.60 1.81 0.073 140. LP ( 1) O 1 /173. RY*( 4) C 2 7.25 2.72 0.127 140. LP ( 1) O 1 /174. RY*( 5) C 2 11.46 2.31 0.147 140. LP ( 1) O 1 /175. RY*( 6) C 2 2.31 2.49 0.068 140. LP ( 1) O 1 /176. RY*( 7) C 2 13.79 1.46 0.128 140. LP ( 1) O 1 /177. RY*( 8) C 2 77.30 2.27 0.378 140. LP ( 1) O 1 /178. RY*( 9) C 2 0.87 4.23 0.055 140. LP ( 1) O 1 /179. RY*( 10) C 2 198.93 1.11 0.425 140. LP ( 1) O 1 /181. RY*( 12) C 2 400.43 0.63 0.454 140. LP ( 1) O 1 /183. RY*( 14) C 2 14.95 2.99 0.191 140. LP ( 1) O 1 /184. RY*( 1) N 3 1.55 1.33 0.041 140. LP ( 1) O 1 /185. RY*( 2) N 3 83.44 0.92 0.250 140. LP ( 1) O 1 /186. RY*( 3) N 3 2.58 2.13 0.067 140. LP ( 1) O 1 /187. RY*( 4) N 3 0.96 1.93 0.039 140. LP ( 1) O 1 /188. RY*( 5) N 3 12.81 1.68 0.132 140. LP ( 1) O 1 /189. RY*( 6) N 3 7.34 1.48 0.094 140. LP ( 1) O 1 /190. RY*( 7) N 3 6.62 1.97 0.103 140. LP ( 1) O 1 /191. RY*( 8) N 3 1.94 1.72 0.052 140. LP ( 1) O 1 /193. RY*( 10) N 3 0.72 2.41 0.038 140. LP ( 1) O 1 /194. RY*( 11) N 3 5.82 3.00 0.119 140. LP ( 1) O 1 /199. RY*( 2) C 4 0.65 1.91 0.032 140. LP ( 1) O 1 /202. RY*( 5) C 4 0.88 2.19 0.040 140. LP ( 1) O 1 /203. RY*( 6) C 4 0.91 2.05 0.039 140. LP ( 1) O 1 /207. RY*( 10) C 4 7.30 2.39 0.119 140. LP ( 1) O 1 /208. RY*( 11) C 4 2.00 2.53 0.064 140. LP ( 1) O 1 /209. RY*( 12) C 4 2.68 1.56 0.058 140. LP ( 1) O 1 /210. RY*( 13) C 4 51.81 1.45 0.247 140. LP ( 1) O 1 /214. RY*( 3) C 5 1.31 1.57 0.041 140. LP ( 1) O 1 /215. RY*( 4) C 5 10.39 2.03 0.131 140. LP ( 1) O 1 /217. RY*( 6) C 5 7.27 2.60 0.124 140. LP ( 1) O 1 /220. RY*( 9) C 5 349.45 0.81 0.481 140. LP ( 1) O 1 /221. RY*( 10) C 5 3.71 2.75 0.091 140. LP ( 1) O 1 /222. RY*( 11) C 5 5.43 2.44 0.104 140. LP ( 1) O 1 /223. RY*( 12) C 5 32.31 1.78 0.217 140. LP ( 1) O 1 /230. RY*( 6) C 6 0.65 1.65 0.030 140. LP ( 1) O 1 /231. RY*( 7) C 6 0.67 1.74 0.031 140. LP ( 1) O 1 /234. RY*( 10) C 6 5.68 2.86 0.115 140. LP ( 1) O 1 /235. RY*( 11) C 6 6.02 2.39 0.108 140. LP ( 1) O 1 /237. RY*( 13) C 6 15.02 3.06 0.194 140. LP ( 1) O 1 /238. RY*( 14) C 6 1.81 2.88 0.065 140. LP ( 1) O 1 /239. RY*( 1) C 7 0.76 1.78 0.033 140. LP ( 1) O 1 /241. RY*( 3) C 7 0.94 1.83 0.037 140. LP ( 1) O 1 /243. RY*( 5) C 7 0.88 2.59 0.043 140. LP ( 1) O 1 /244. RY*( 6) C 7 3.49 1.95 0.075 140. LP ( 1) O 1 /245. RY*( 7) C 7 4.04 3.34 0.105 140. LP ( 1) O 1 /247. RY*( 9) C 7 9.56 1.36 0.103 140. LP ( 1) O 1 /248. RY*( 10) C 7 174.19 0.94 0.365 140. LP ( 1) O 1 /249. RY*( 11) C 7 0.59 3.00 0.038 140. LP ( 1) O 1 /251. RY*( 13) C 7 0.74 2.24 0.037 140. LP ( 1) O 1 /255. RY*( 4) C 8 1.64 2.09 0.053 140. LP ( 1) O 1 /258. RY*( 7) C 8 0.63 2.81 0.038 140. LP ( 1) O 1 /262. RY*( 11) C 8 4.86 2.15 0.092 140. LP ( 1) O 1 /263. RY*( 12) C 8 6.06 1.37 0.082 140. LP ( 1) O 1 /266. RY*( 1) N 9 12.68 0.44 0.068 140. LP ( 1) O 1 /267. RY*( 2) N 9 33.75 0.72 0.141 140. LP ( 1) O 1 /270. RY*( 5) N 9 0.53 1.72 0.027 140. LP ( 1) O 1 /271. RY*( 6) N 9 2.13 1.23 0.046 140. LP ( 1) O 1 /272. RY*( 7) N 9 1.03 1.90 0.040 140. LP ( 1) O 1 /276. RY*( 11) N 9 0.50 2.33 0.031 140. LP ( 1) O 1 /286. RY*( 7) C 10 131.04 0.30 0.178 140. LP ( 1) O 1 /291. RY*( 12) C 10 1.15 1.83 0.041 140. LP ( 1) O 1 /293. RY*( 14) C 10 35.16 2.06 0.243 140. LP ( 1) O 1 /296. RY*( 3) C 11 0.93 1.59 0.035 140. LP ( 1) O 1 /303. RY*( 10) C 11 0.95 1.98 0.039 140. LP ( 1) O 1 /312. RY*( 5) C 12 1.04 1.33 0.034 140. LP ( 1) O 1 /323. RY*( 3) C 13 1.10 0.28 0.016 140. LP ( 1) O 1 /325. RY*( 5) C 13 6.20 1.91 0.098 140. LP ( 1) O 1 /327. RY*( 7) C 13 1.85 1.61 0.049 140. LP ( 1) O 1 /328. RY*( 8) C 13 1.35 2.31 0.050 140. LP ( 1) O 1 /329. RY*( 9) C 13 213.88 0.16 0.167 140. LP ( 1) O 1 /330. RY*( 10) C 13 81.91 0.37 0.158 140. LP ( 1) O 1 /332. RY*( 12) C 13 3.34 2.39 0.081 140. LP ( 1) O 1 /339. RY*( 5) C 14 0.72 1.76 0.032 140. LP ( 1) O 1 /341. RY*( 7) C 14 0.57 1.57 0.027 140. LP ( 1) O 1 /345. RY*( 11) C 14 0.62 2.41 0.035 140. LP ( 1) O 1 /346. RY*( 12) C 14 43.33 1.48 0.229 140. LP ( 1) O 1 /348. RY*( 14) C 14 2.60 3.07 0.081 140. LP ( 1) O 1 /351. RY*( 3) N 15 0.96 1.69 0.036 140. LP ( 1) O 1 /353. RY*( 5) N 15 2.41 1.59 0.056 140. LP ( 1) O 1 /354. RY*( 6) N 15 0.63 1.57 0.028 140. LP ( 1) O 1 /355. RY*( 7) N 15 2.33 1.64 0.056 140. LP ( 1) O 1 /356. RY*( 8) N 15 0.56 1.63 0.027 140. LP ( 1) O 1 /357. RY*( 9) N 15 1.01 2.61 0.046 140. LP ( 1) O 1 /359. RY*( 11) N 15 26.74 0.74 0.127 140. LP ( 1) O 1 /361. RY*( 13) N 15 0.73 2.62 0.040 140. LP ( 1) O 1 /363. RY*( 1) C 16 5.73 1.58 0.086 140. LP ( 1) O 1 /368. RY*( 6) C 16 3.38 1.42 0.063 140. LP ( 1) O 1 /369. RY*( 7) C 16 6.29 2.31 0.109 140. LP ( 1) O 1 /370. RY*( 8) C 16 4.66 2.31 0.094 140. LP ( 1) O 1 /371. RY*( 9) C 16 22.63 1.98 0.191 140. LP ( 1) O 1 /372. RY*( 10) C 16 4.07 1.97 0.081 140. LP ( 1) O 1 /373. RY*( 11) C 16 1.53 3.07 0.062 140. LP ( 1) O 1 /375. RY*( 13) C 16 12.29 1.62 0.128 140. LP ( 1) O 1 /397. RY*( 8) C 18 0.56 1.22 0.024 140. LP ( 1) O 1 /398. RY*( 9) C 18 2.55 2.07 0.066 140. LP ( 1) O 1 /409. RY*( 6) C 19 3.13 1.64 0.065 140. LP ( 1) O 1 /415. RY*( 12) C 19 2.24 1.54 0.053 140. LP ( 1) O 1 /423. RY*( 7) C 20 1.48 2.05 0.050 140. LP ( 1) O 1 /424. RY*( 8) C 20 1.18 2.41 0.048 140. LP ( 1) O 1 /427. RY*( 11) C 20 1.04 0.82 0.026 140. LP ( 1) O 1 /428. RY*( 12) C 20 0.95 2.77 0.046 140. LP ( 1) O 1 /455. RY*( 12) C 22 0.75 1.77 0.033 140. LP ( 1) O 1 /461. RY*( 4) C 23 14.09 0.85 0.099 140. LP ( 1) O 1 /462. RY*( 5) C 23 1.68 1.29 0.042 140. LP ( 1) O 1 /463. RY*( 6) C 23 3.20 1.34 0.059 140. LP ( 1) O 1 /464. RY*( 7) C 23 1.07 1.27 0.033 140. LP ( 1) O 1 /490. RY*( 1) H 26 4.91 1.49 0.077 140. LP ( 1) O 1 /492. RY*( 3) H 26 2.60 3.62 0.088 140. LP ( 1) O 1 /502. RY*( 1) H 29 6.52 1.43 0.087 140. LP ( 1) O 1 /503. RY*( 2) H 29 9.86 3.00 0.155 140. LP ( 1) O 1 /525. RY*( 4) C 34 1.10 1.70 0.039 140. LP ( 1) O 1 /526. RY*( 5) C 34 5.50 1.76 0.089 140. LP ( 1) O 1 /528. RY*( 7) C 34 5.83 1.65 0.089 140. LP ( 1) O 1 /529. RY*( 8) C 34 0.59 1.52 0.027 140. LP ( 1) O 1 /531. RY*( 10) C 34 0.64 1.86 0.031 140. LP ( 1) O 1 /532. RY*( 11) C 34 0.79 2.89 0.043 140. LP ( 1) O 1 /533. RY*( 12) C 34 5.11 2.37 0.099 140. LP ( 1) O 1 /571. RY*( 2) H 41 0.68 2.95 0.040 140. LP ( 1) O 1 /575. RY*( 2) C 42 16.40 1.50 0.141 140. LP ( 1) O 1 /577. RY*( 4) C 42 0.82 1.50 0.032 140. LP ( 1) O 1 /578. RY*( 5) C 42 3.65 1.40 0.065 140. LP ( 1) O 1 /579. RY*( 6) C 42 0.51 1.76 0.027 140. LP ( 1) O 1 /581. RY*( 8) C 42 2.19 1.44 0.051 140. LP ( 1) O 1 /587. RY*( 14) C 42 1.07 2.44 0.046 140. LP ( 1) O 1 /628. RY*( 3) C 50 5.20 1.42 0.078 140. LP ( 1) O 1 /630. RY*( 5) C 50 3.90 2.23 0.084 140. LP ( 1) O 1 /631. RY*( 6) C 50 2.17 1.21 0.046 140. LP ( 1) O 1 /632. RY*( 7) C 50 20.23 1.01 0.129 140. LP ( 1) O 1 /634. RY*( 9) C 50 1.27 1.54 0.040 140. LP ( 1) O 1 /635. RY*( 10) C 50 0.97 2.15 0.041 140. LP ( 1) O 1 /639. RY*( 14) C 50 40.72 0.88 0.171 140. LP ( 1) O 1 /640. RY*( 1) C 51 0.84 1.76 0.035 140. LP ( 1) O 1 /641. RY*( 2) C 51 1.67 0.96 0.036 140. LP ( 1) O 1 /642. RY*( 3) C 51 2.24 1.43 0.051 140. LP ( 1) O 1 /643. RY*( 4) C 51 2.20 1.50 0.052 140. LP ( 1) O 1 /644. RY*( 5) C 51 0.78 1.44 0.030 140. LP ( 1) O 1 /648. RY*( 9) C 51 2.16 1.19 0.046 140. LP ( 1) O 1 /649. RY*( 10) C 51 0.89 2.69 0.044 140. LP ( 1) O 1 /653. RY*( 14) C 51 1.24 2.62 0.052 140. LP ( 1) O 1 /658. RY*( 1) H 53 2.83 1.10 0.050 140. LP ( 1) O 1 /661. RY*( 4) H 53 0.79 3.64 0.048 140. LP ( 1) O 1 /662. RY*( 1) H 54 4.32 1.41 0.070 140. LP ( 1) O 1 /664. RY*( 3) H 54 0.98 3.05 0.049 140. LP ( 1) O 1 /667. RY*( 2) C 55 0.95 1.46 0.034 140. LP ( 1) O 1 /668. RY*( 3) C 55 1.49 1.49 0.043 140. LP ( 1) O 1 /670. RY*( 5) C 55 0.66 1.52 0.029 140. LP ( 1) O 1 /671. RY*( 6) C 55 1.94 1.65 0.051 140. LP ( 1) O 1 /682. RY*( 3) C 56 0.91 1.14 0.029 140. LP ( 1) O 1 /685. RY*( 6) C 56 1.22 1.87 0.043 140. LP ( 1) O 1 /687. RY*( 8) C 56 1.27 1.65 0.041 140. LP ( 1) O 1 /692. RY*( 13) C 56 2.52 2.73 0.075 140. LP ( 1) O 1 /710. RY*( 5) C 60 0.66 2.16 0.034 140. LP ( 1) O 1 /712. RY*( 7) C 60 3.38 1.68 0.068 140. LP ( 1) O 1 /715. RY*( 10) C 60 2.11 1.50 0.051 140. LP ( 1) O 1 /716. RY*( 11) C 60 1.40 1.26 0.038 140. LP ( 1) O 1 /729. RY*( 10) C 61 0.67 1.79 0.031 140. LP ( 1) O 1 /745. RY*( 4) H 64 3.51 3.63 0.102 140. LP ( 1) O 1 /764. RY*( 1) O 67 1.16 1.59 0.039 140. LP ( 1) O 1 /794. RY*( 1) C 70 0.81 1.56 0.032 140. LP ( 1) O 1 /795. RY*( 2) C 70 1.29 1.45 0.039 140. LP ( 1) O 1 /796. RY*( 3) C 70 0.93 1.59 0.035 140. LP ( 1) O 1 /797. RY*( 4) C 70 0.70 1.96 0.034 140. LP ( 1) O 1 /798. RY*( 5) C 70 48.83 0.73 0.170 140. LP ( 1) O 1 /800. RY*( 7) C 70 1.19 0.79 0.028 140. LP ( 1) O 1 /802. RY*( 9) C 70 81.06 1.04 0.262 140. LP ( 1) O 1 /803. RY*( 10) C 70 2.24 1.73 0.056 140. LP ( 1) O 1 /804. RY*( 11) C 70 31.61 1.26 0.180 140. LP ( 1) O 1 /805. RY*( 12) C 70 5.90 2.49 0.110 140. LP ( 1) O 1 /807. RY*( 14) C 70 3.33 2.41 0.081 140. LP ( 1) O 1 /808. RY*( 1) C 71 2.41 1.30 0.051 140. LP ( 1) O 1 /809. RY*( 2) C 71 1.60 1.49 0.044 140. LP ( 1) O 1 /811. RY*( 4) C 71 45.34 0.94 0.187 140. LP ( 1) O 1 /812. RY*( 5) C 71 26.12 1.64 0.187 140. LP ( 1) O 1 /813. RY*( 6) C 71 1.65 2.36 0.056 140. LP ( 1) O 1 /814. RY*( 7) C 71 1.82 1.99 0.054 140. LP ( 1) O 1 /818. RY*( 11) C 71 28.48 0.34 0.089 140. LP ( 1) O 1 /820. RY*( 13) C 71 10.64 3.61 0.177 140. LP ( 1) O 1 /821. RY*( 14) C 71 0.92 2.38 0.042 140. LP ( 1) O 1 /830. RY*( 1) H 74 1.50 1.41 0.042 140. LP ( 1) O 1 /831. RY*( 2) H 74 1.13 2.68 0.050 140. LP ( 1) O 1 /835. RY*( 2) H 75 1.50 2.38 0.054 140. LP ( 1) O 1 /839. RY*( 2) C 76 516.08 0.19 0.281 140. LP ( 1) O 1 /842. RY*( 5) C 76 13.46 1.43 0.125 140. LP ( 1) O 1 /843. RY*( 6) C 76 6.84 1.83 0.101 140. LP ( 1) O 1 /849. RY*( 12) C 76 65.16 0.64 0.185 140. LP ( 1) O 1 /853. RY*( 2) O 77 13.66 1.05 0.108 140. LP ( 1) O 1 /854. RY*( 3) O 77 7.92 1.58 0.101 140. LP ( 1) O 1 /855. RY*( 4) O 77 6.09 2.16 0.104 140. LP ( 1) O 1 /857. RY*( 6) O 77 1.84 2.25 0.058 140. LP ( 1) O 1 /858. RY*( 7) O 77 4.59 2.19 0.091 140. LP ( 1) O 1 /859. RY*( 8) O 77 1.72 1.98 0.053 140. LP ( 1) O 1 /860. RY*( 9) O 77 62.56 0.91 0.215 140. LP ( 1) O 1 /862. RY*( 11) O 77 2.10 2.14 0.061 140. LP ( 1) O 1 /863. RY*( 12) O 77 3.04 1.53 0.062 140. LP ( 1) O 1 /865. RY*( 2) O 78 51.13 0.23 0.097 140. LP ( 1) O 1 /877. RY*( 14) O 78 58.44 0.31 0.121 140. LP ( 1) O 1 /880. RY*( 3) H 79 5.73 0.60 0.053 140. LP ( 1) O 1 /881. RY*( 4) H 79 62.81 0.49 0.158 140. LP ( 1) O 1 /884. BD*( 1) C 2 - N 3 3.64 1.15 0.058 140. LP ( 1) O 1 /888. BD*( 1) C 4 - C 5 4.34 0.97 0.058 140. LP ( 1) O 1 /889. BD*( 1) C 4 - C 7 3.90 0.87 0.052 140. LP ( 1) O 1 /891. BD*( 1) C 5 - C 6 1.33 1.19 0.036 140. LP ( 1) O 1 /893. BD*( 1) C 5 - C 34 3.12 1.00 0.050 140. LP ( 1) O 1 /895. BD*( 1) C 7 - C 8 1.59 1.13 0.038 140. LP ( 1) O 1 /897. BD*( 1) C 8 - N 9 158.07 0.01 0.036 140. LP ( 1) O 1 /902. BD*( 1) C 10 - C 11 1.15 0.62 0.024 140. LP ( 1) O 1 /905. BD*( 1) C 11 - C 12 0.64 1.11 0.024 140. LP ( 1) O 1 /909. BD*( 1) C 13 - H 29 1.08 1.07 0.031 140. LP ( 1) O 1 /911. BD*( 1) C 14 - N 15 0.60 1.08 0.023 140. LP ( 1) O 1 /912. BD*( 1) C 14 - C 18 3.31 0.92 0.050 140. LP ( 1) O 1 /915. BD*( 1) N 15 - H 31 1.35 1.14 0.035 140. LP ( 1) O 1 /916. BD*( 1) C 16 - C 17 4.73 0.50 0.044 140. LP ( 1) O 1 /917. BD*( 2) C 16 - C 17 0.61 0.67 0.020 140. LP ( 1) O 1 /922. BD*( 1) C 19 - C 20 106.79 0.26 0.149 140. LP ( 1) O 1 /927. BD*( 1) C 21 - C 22 5.27 0.85 0.060 140. LP ( 1) O 1 /932. BD*( 1) C 23 - N 24 50.98 0.39 0.126 140. LP ( 1) O 1 /935. BD*( 1) N 24 - H 33 8.17 1.18 0.088 140. LP ( 1) O 1 /936. BD*( 1) C 34 - H 35 0.71 1.17 0.026 140. LP ( 1) O 1 /939. BD*( 1) C 38 - H 39 3.99 1.08 0.059 140. LP ( 1) O 1 /941. BD*( 1) C 38 - H 41 47.34 0.11 0.065 140. LP ( 1) O 1 /944. BD*( 1) C 42 - H 45 18.11 0.90 0.115 140. LP ( 1) O 1 /948. BD*( 1) C 50 - C 51 66.94 0.84 0.214 140. LP ( 1) O 1 /949. BD*( 2) C 50 - C 51 22.76 0.16 0.054 140. LP ( 1) O 1 /951. BD*( 1) C 51 - H 53 4.51 0.60 0.047 140. LP ( 1) O 1 /953. BD*( 1) C 55 - C 56 1.65 1.29 0.042 140. LP ( 1) O 1 /959. BD*( 1) C 60 - H 62 1.09 1.08 0.031 140. LP ( 1) O 1 /965. BD*( 2) C 66 - O 67 4.40 0.19 0.028 140. LP ( 1) O 1 /971. BD*( 1) C 71 - H 74 1.92 3.00 0.068 140. LP ( 1) O 1 /973. BD*( 1) C 71 - C 76 34.72 0.88 0.156 140. LP ( 1) O 1 /975. BD*( 2) C 76 - O 77 4.96 3.32 0.122 140. LP ( 1) O 1 /976. BD*( 1) C 76 - O 78 19.29 2.74 0.206 140. LP ( 1) O 1 /977. BD*( 1) O 78 - H 79 1.77 3.18 0.068 141. LP ( 2) O 1 /156. RY*( 1) O 1 17.88 0.74 0.107 141. LP ( 2) O 1 /157. RY*( 2) O 1 445.40 0.59 0.478 141. LP ( 2) O 1 /158. RY*( 3) O 1 25.82 2.10 0.217 141. LP ( 2) O 1 /159. RY*( 4) O 1 21.25 1.95 0.189 141. LP ( 2) O 1 /161. RY*( 6) O 1 1.22 3.21 0.058 141. LP ( 2) O 1 /162. RY*( 7) O 1 79.06 1.19 0.285 141. LP ( 2) O 1 /164. RY*( 9) O 1 47.53 2.08 0.293 141. LP ( 2) O 1 /165. RY*( 10) O 1 13.88 2.45 0.172 141. LP ( 2) O 1 /166. RY*( 11) O 1 5.44 1.37 0.080 141. LP ( 2) O 1 /167. RY*( 12) O 1 27.66 2.16 0.228 141. LP ( 2) O 1 /168. RY*( 13) O 1 1177.50 0.36 0.602 141. LP ( 2) O 1 /169. RY*( 14) O 1 70.79 1.80 0.332 141. LP ( 2) O 1 /170. RY*( 1) C 2 8.54 1.25 0.096 141. LP ( 2) O 1 /171. RY*( 2) C 2 0.91 1.49 0.034 141. LP ( 2) O 1 /174. RY*( 5) C 2 18.52 2.00 0.179 141. LP ( 2) O 1 /175. RY*( 6) C 2 2.57 2.17 0.070 141. LP ( 2) O 1 /176. RY*( 7) C 2 13.81 1.15 0.117 141. LP ( 2) O 1 /177. RY*( 8) C 2 65.92 1.95 0.334 141. LP ( 2) O 1 /178. RY*( 9) C 2 1.80 3.91 0.078 141. LP ( 2) O 1 /179. RY*( 10) C 2 196.00 0.80 0.368 141. LP ( 2) O 1 /181. RY*( 12) C 2 677.50 0.31 0.430 141. LP ( 2) O 1 /183. RY*( 14) C 2 12.16 2.67 0.168 141. LP ( 2) O 1 /184. RY*( 1) N 3 1.95 1.02 0.041 141. LP ( 2) O 1 /185. RY*( 2) N 3 156.27 0.60 0.285 141. LP ( 2) O 1 /186. RY*( 3) N 3 2.48 1.82 0.063 141. LP ( 2) O 1 /187. RY*( 4) N 3 2.53 1.61 0.059 141. LP ( 2) O 1 /188. RY*( 5) N 3 17.50 1.36 0.144 141. LP ( 2) O 1 /189. RY*( 6) N 3 10.88 1.17 0.105 141. LP ( 2) O 1 /190. RY*( 7) N 3 8.07 1.65 0.107 141. LP ( 2) O 1 /191. RY*( 8) N 3 6.72 1.40 0.090 141. LP ( 2) O 1 /192. RY*( 9) N 3 3.47 1.11 0.058 141. LP ( 2) O 1 /193. RY*( 10) N 3 4.01 2.10 0.085 141. LP ( 2) O 1 /194. RY*( 11) N 3 4.24 2.68 0.099 141. LP ( 2) O 1 /197. RY*( 14) N 3 0.61 4.03 0.046 141. LP ( 2) O 1 /199. RY*( 2) C 4 1.23 1.59 0.041 141. LP ( 2) O 1 /202. RY*( 5) C 4 0.76 1.88 0.035 141. LP ( 2) O 1 /203. RY*( 6) C 4 0.87 1.74 0.036 141. LP ( 2) O 1 /205. RY*( 8) C 4 0.62 1.85 0.032 141. LP ( 2) O 1 /207. RY*( 10) C 4 8.27 2.08 0.122 141. LP ( 2) O 1 /208. RY*( 11) C 4 2.04 2.22 0.063 141. LP ( 2) O 1 /209. RY*( 12) C 4 1.45 1.24 0.039 141. LP ( 2) O 1 /210. RY*( 13) C 4 48.06 1.13 0.217 141. LP ( 2) O 1 /214. RY*( 3) C 5 1.17 1.26 0.036 141. LP ( 2) O 1 /215. RY*( 4) C 5 8.01 1.72 0.109 141. LP ( 2) O 1 /217. RY*( 6) C 5 5.80 2.28 0.107 141. LP ( 2) O 1 /220. RY*( 9) C 5 463.07 0.50 0.447 141. LP ( 2) O 1 /221. RY*( 10) C 5 4.22 2.44 0.095 141. LP ( 2) O 1 /222. RY*( 11) C 5 5.33 2.12 0.099 141. LP ( 2) O 1 /223. RY*( 12) C 5 28.72 1.47 0.191 141. LP ( 2) O 1 /229. RY*( 5) C 6 0.51 1.41 0.025 141. LP ( 2) O 1 /230. RY*( 6) C 6 2.67 1.34 0.056 141. LP ( 2) O 1 /231. RY*( 7) C 6 1.68 1.42 0.046 141. LP ( 2) O 1 /232. RY*( 8) C 6 0.96 2.02 0.041 141. LP ( 2) O 1 /234. RY*( 10) C 6 4.48 2.55 0.100 141. LP ( 2) O 1 /235. RY*( 11) C 6 8.63 2.07 0.125 141. LP ( 2) O 1 /237. RY*( 13) C 6 20.68 2.75 0.222 141. LP ( 2) O 1 /238. RY*( 14) C 6 3.68 2.56 0.091 141. LP ( 2) O 1 /240. RY*( 2) C 7 0.78 1.27 0.029 141. LP ( 2) O 1 /241. RY*( 3) C 7 0.80 1.51 0.032 141. LP ( 2) O 1 /243. RY*( 5) C 7 1.29 2.27 0.050 141. LP ( 2) O 1 /244. RY*( 6) C 7 2.27 1.64 0.057 141. LP ( 2) O 1 /245. RY*( 7) C 7 4.93 3.02 0.114 141. LP ( 2) O 1 /247. RY*( 9) C 7 11.63 1.05 0.103 141. LP ( 2) O 1 /248. RY*( 10) C 7 222.04 0.62 0.346 141. LP ( 2) O 1 /255. RY*( 4) C 8 0.89 1.78 0.037 141. LP ( 2) O 1 /262. RY*( 11) C 8 2.82 1.84 0.067 141. LP ( 2) O 1 /263. RY*( 12) C 8 5.69 1.06 0.072 141. LP ( 2) O 1 /266. RY*( 1) N 9 128.62 0.13 0.118 141. LP ( 2) O 1 /267. RY*( 2) N 9 122.92 0.41 0.208 141. LP ( 2) O 1 /268. RY*( 3) N 9 0.78 1.53 0.032 141. LP ( 2) O 1 /269. RY*( 4) N 9 0.56 1.95 0.031 141. LP ( 2) O 1 /270. RY*( 5) N 9 2.15 1.41 0.051 141. LP ( 2) O 1 /271. RY*( 6) N 9 9.28 0.91 0.086 141. LP ( 2) O 1 /272. RY*( 7) N 9 0.69 1.58 0.031 141. LP ( 2) O 1 /276. RY*( 11) N 9 0.91 2.02 0.040 141. LP ( 2) O 1 /290. RY*( 11) C 10 3.61 1.60 0.071 141. LP ( 2) O 1 /291. RY*( 12) C 10 3.52 1.51 0.068 141. LP ( 2) O 1 /293. RY*( 14) C 10 49.09 1.74 0.272 141. LP ( 2) O 1 /303. RY*( 10) C 11 3.48 1.66 0.071 141. LP ( 2) O 1 /305. RY*( 12) C 11 1.42 2.25 0.053 141. LP ( 2) O 1 /306. RY*( 13) C 11 1.34 3.26 0.061 141. LP ( 2) O 1 /312. RY*( 5) C 12 0.88 1.01 0.028 141. LP ( 2) O 1 /322. RY*( 2) C 13 0.68 1.13 0.026 141. LP ( 2) O 1 /324. RY*( 4) C 13 0.67 0.91 0.023 141. LP ( 2) O 1 /325. RY*( 5) C 13 13.08 1.59 0.134 141. LP ( 2) O 1 /327. RY*( 7) C 13 1.25 1.29 0.037 141. LP ( 2) O 1 /328. RY*( 8) C 13 1.74 1.99 0.055 141. LP ( 2) O 1 /330. RY*( 10) C 13 919.17 0.06 0.217 141. LP ( 2) O 1 /332. RY*( 12) C 13 6.79 2.08 0.111 141. LP ( 2) O 1 /337. RY*( 3) C 14 1.00 1.21 0.032 141. LP ( 2) O 1 /339. RY*( 5) C 14 0.80 1.44 0.032 141. LP ( 2) O 1 /342. RY*( 8) C 14 0.80 1.29 0.030 141. LP ( 2) O 1 /343. RY*( 9) C 14 0.51 1.96 0.029 141. LP ( 2) O 1 /346. RY*( 12) C 14 43.50 1.17 0.210 141. LP ( 2) O 1 /348. RY*( 14) C 14 1.96 2.76 0.068 141. LP ( 2) O 1 /350. RY*( 2) N 15 0.76 2.00 0.036 141. LP ( 2) O 1 /352. RY*( 4) N 15 0.66 1.90 0.033 141. LP ( 2) O 1 /353. RY*( 5) N 15 6.02 1.27 0.081 141. LP ( 2) O 1 /354. RY*( 6) N 15 2.29 1.25 0.050 141. LP ( 2) O 1 /355. RY*( 7) N 15 5.36 1.33 0.079 141. LP ( 2) O 1 /356. RY*( 8) N 15 1.29 1.32 0.038 141. LP ( 2) O 1 /357. RY*( 9) N 15 2.37 2.29 0.069 141. LP ( 2) O 1 /359. RY*( 11) N 15 105.42 0.43 0.198 141. LP ( 2) O 1 /361. RY*( 13) N 15 1.67 2.30 0.058 141. LP ( 2) O 1 /363. RY*( 1) C 16 10.92 1.26 0.109 141. LP ( 2) O 1 /368. RY*( 6) C 16 13.88 1.10 0.115 141. LP ( 2) O 1 /369. RY*( 7) C 16 6.29 2.00 0.104 141. LP ( 2) O 1 /370. RY*( 8) C 16 4.01 2.00 0.083 141. LP ( 2) O 1 /371. RY*( 9) C 16 35.76 1.66 0.227 141. LP ( 2) O 1 /372. RY*( 10) C 16 1.96 1.66 0.053 141. LP ( 2) O 1 /373. RY*( 11) C 16 2.65 2.75 0.080 141. LP ( 2) O 1 /375. RY*( 13) C 16 20.84 1.31 0.154 141. LP ( 2) O 1 /382. RY*( 6) C 17 0.66 0.98 0.024 141. LP ( 2) O 1 /392. RY*( 3) C 18 0.55 1.26 0.024 141. LP ( 2) O 1 /393. RY*( 4) C 18 0.70 1.21 0.027 141. LP ( 2) O 1 /394. RY*( 5) C 18 0.58 1.77 0.030 141. LP ( 2) O 1 /397. RY*( 8) C 18 6.56 0.91 0.072 141. LP ( 2) O 1 /398. RY*( 9) C 18 6.73 1.75 0.101 141. LP ( 2) O 1 /399. RY*( 10) C 18 5.00 0.66 0.054 141. LP ( 2) O 1 /400. RY*( 11) C 18 0.73 2.18 0.037 141. LP ( 2) O 1 /401. RY*( 12) C 18 2.01 1.99 0.059 141. LP ( 2) O 1 /406. RY*( 3) C 19 0.97 1.43 0.035 141. LP ( 2) O 1 /409. RY*( 6) C 19 4.11 1.32 0.069 141. LP ( 2) O 1 /410. RY*( 7) C 19 0.52 1.95 0.030 141. LP ( 2) O 1 /414. RY*( 11) C 19 0.53 1.92 0.030 141. LP ( 2) O 1 /415. RY*( 12) C 19 2.90 1.22 0.055 141. LP ( 2) O 1 /423. RY*( 7) C 20 0.99 1.74 0.039 141. LP ( 2) O 1 /424. RY*( 8) C 20 1.93 2.10 0.059 141. LP ( 2) O 1 /427. RY*( 11) C 20 10.57 0.51 0.068 141. LP ( 2) O 1 /428. RY*( 12) C 20 1.09 2.45 0.048 141. LP ( 2) O 1 /451. RY*( 8) C 22 0.56 2.26 0.033 141. LP ( 2) O 1 /454. RY*( 11) C 22 0.63 2.82 0.039 141. LP ( 2) O 1 /455. RY*( 12) C 22 2.64 1.45 0.058 141. LP ( 2) O 1 /456. RY*( 13) C 22 1.01 1.78 0.039 141. LP ( 2) O 1 /461. RY*( 4) C 23 34.89 0.53 0.127 141. LP ( 2) O 1 /462. RY*( 5) C 23 3.66 0.98 0.056 141. LP ( 2) O 1 /463. RY*( 6) C 23 0.92 1.03 0.029 141. LP ( 2) O 1 /490. RY*( 1) H 26 10.00 1.18 0.101 141. LP ( 2) O 1 /492. RY*( 3) H 26 1.15 3.30 0.057 141. LP ( 2) O 1 /502. RY*( 1) H 29 7.54 1.12 0.085 141. LP ( 2) O 1 /503. RY*( 2) H 29 9.44 2.68 0.148 141. LP ( 2) O 1 /525. RY*( 4) C 34 0.88 1.39 0.032 141. LP ( 2) O 1 /526. RY*( 5) C 34 6.94 1.44 0.093 141. LP ( 2) O 1 /528. RY*( 7) C 34 5.94 1.34 0.083 141. LP ( 2) O 1 /529. RY*( 8) C 34 1.23 1.21 0.036 141. LP ( 2) O 1 /531. RY*( 10) C 34 0.69 1.55 0.031 141. LP ( 2) O 1 /532. RY*( 11) C 34 0.79 2.57 0.042 141. LP ( 2) O 1 /533. RY*( 12) C 34 4.85 2.05 0.093 141. LP ( 2) O 1 /537. RY*( 2) H 35 0.52 2.61 0.034 141. LP ( 2) O 1 /551. RY*( 4) C 38 0.97 1.36 0.034 141. LP ( 2) O 1 /575. RY*( 2) C 42 15.06 1.18 0.124 141. LP ( 2) O 1 /577. RY*( 4) C 42 1.60 1.19 0.041 141. LP ( 2) O 1 /578. RY*( 5) C 42 5.66 1.08 0.073 141. LP ( 2) O 1 /581. RY*( 8) C 42 2.80 1.12 0.052 141. LP ( 2) O 1 /587. RY*( 14) C 42 0.93 2.13 0.041 141. LP ( 2) O 1 /628. RY*( 3) C 50 3.09 1.11 0.054 141. LP ( 2) O 1 /630. RY*( 5) C 50 7.91 1.91 0.115 141. LP ( 2) O 1 /632. RY*( 7) C 50 62.86 0.70 0.195 141. LP ( 2) O 1 /633. RY*( 8) C 50 0.74 1.35 0.029 141. LP ( 2) O 1 /634. RY*( 9) C 50 1.23 1.22 0.036 141. LP ( 2) O 1 /637. RY*( 12) C 50 1.10 2.21 0.046 141. LP ( 2) O 1 /639. RY*( 14) C 50 128.38 0.57 0.251 141. LP ( 2) O 1 /640. RY*( 1) C 51 1.67 1.44 0.046 141. LP ( 2) O 1 /641. RY*( 2) C 51 2.25 0.64 0.035 141. LP ( 2) O 1 /642. RY*( 3) C 51 2.50 1.11 0.049 141. LP ( 2) O 1 /643. RY*( 4) C 51 0.51 1.18 0.023 141. LP ( 2) O 1 /646. RY*( 7) C 51 3.04 0.78 0.045 141. LP ( 2) O 1 /648. RY*( 9) C 51 4.06 0.88 0.056 141. LP ( 2) O 1 /649. RY*( 10) C 51 1.41 2.37 0.054 141. LP ( 2) O 1 /650. RY*( 11) C 51 0.63 2.58 0.038 141. LP ( 2) O 1 /653. RY*( 14) C 51 1.10 2.30 0.047 141. LP ( 2) O 1 /661. RY*( 4) H 53 0.71 3.33 0.045 141. LP ( 2) O 1 /662. RY*( 1) H 54 5.54 1.10 0.073 141. LP ( 2) O 1 /664. RY*( 3) H 54 0.53 2.74 0.035 141. LP ( 2) O 1 /667. RY*( 2) C 55 1.47 1.15 0.038 141. LP ( 2) O 1 /668. RY*( 3) C 55 2.78 1.17 0.053 141. LP ( 2) O 1 /670. RY*( 5) C 55 1.86 1.21 0.044 141. LP ( 2) O 1 /671. RY*( 6) C 55 4.37 1.34 0.071 141. LP ( 2) O 1 /673. RY*( 8) C 55 0.76 1.16 0.028 141. LP ( 2) O 1 /682. RY*( 3) C 56 1.21 0.82 0.029 141. LP ( 2) O 1 /685. RY*( 6) C 56 1.90 1.55 0.051 141. LP ( 2) O 1 /687. RY*( 8) C 56 1.20 1.33 0.037 141. LP ( 2) O 1 /692. RY*( 13) C 56 4.97 2.42 0.102 141. LP ( 2) O 1 /699. RY*( 2) H 58 0.64 2.55 0.038 141. LP ( 2) O 1 /710. RY*( 5) C 60 0.89 1.85 0.038 141. LP ( 2) O 1 /712. RY*( 7) C 60 4.59 1.36 0.074 141. LP ( 2) O 1 /713. RY*( 8) C 60 0.55 1.95 0.030 141. LP ( 2) O 1 /715. RY*( 10) C 60 1.57 1.18 0.040 141. LP ( 2) O 1 /716. RY*( 11) C 60 2.52 0.94 0.045 141. LP ( 2) O 1 /729. RY*( 10) C 61 0.97 1.48 0.035 141. LP ( 2) O 1 /745. RY*( 4) H 64 4.13 3.32 0.109 141. LP ( 2) O 1 /764. RY*( 1) O 67 2.03 1.27 0.047 141. LP ( 2) O 1 /794. RY*( 1) C 70 3.13 1.24 0.058 141. LP ( 2) O 1 /795. RY*( 2) C 70 3.15 1.13 0.056 141. LP ( 2) O 1 /796. RY*( 3) C 70 0.95 1.28 0.032 141. LP ( 2) O 1 /798. RY*( 5) C 70 136.02 0.41 0.220 141. LP ( 2) O 1 /799. RY*( 6) C 70 1.26 1.83 0.045 141. LP ( 2) O 1 /800. RY*( 7) C 70 5.73 0.47 0.048 141. LP ( 2) O 1 /802. RY*( 9) C 70 82.83 0.72 0.228 141. LP ( 2) O 1 /803. RY*( 10) C 70 1.49 1.41 0.043 141. LP ( 2) O 1 /804. RY*( 11) C 70 55.86 0.94 0.214 141. LP ( 2) O 1 /805. RY*( 12) C 70 7.48 2.18 0.119 141. LP ( 2) O 1 /807. RY*( 14) C 70 4.41 2.09 0.089 141. LP ( 2) O 1 /808. RY*( 1) C 71 2.16 0.99 0.043 141. LP ( 2) O 1 /810. RY*( 3) C 71 0.57 1.01 0.022 141. LP ( 2) O 1 /811. RY*( 4) C 71 41.82 0.63 0.151 141. LP ( 2) O 1 /812. RY*( 5) C 71 15.79 1.32 0.134 141. LP ( 2) O 1 /813. RY*( 6) C 71 2.80 2.04 0.070 141. LP ( 2) O 1 /814. RY*( 7) C 71 3.36 1.67 0.070 141. LP ( 2) O 1 /815. RY*( 8) C 71 2.53 1.11 0.049 141. LP ( 2) O 1 /818. RY*( 11) C 71 24.23 0.02 0.022 141. LP ( 2) O 1 /820. RY*( 13) C 71 19.66 3.29 0.237 141. LP ( 2) O 1 /821. RY*( 14) C 71 4.45 2.07 0.089 141. LP ( 2) O 1 /823. RY*( 2) H 72 2.50 2.27 0.070 141. LP ( 2) O 1 /824. RY*( 3) H 72 0.59 2.52 0.036 141. LP ( 2) O 1 /826. RY*( 1) H 73 1.16 1.07 0.033 141. LP ( 2) O 1 /829. RY*( 4) H 73 0.74 3.27 0.046 141. LP ( 2) O 1 /830. RY*( 1) H 74 2.62 1.10 0.050 141. LP ( 2) O 1 /831. RY*( 2) H 74 3.82 2.37 0.089 141. LP ( 2) O 1 /835. RY*( 2) H 75 6.50 2.06 0.108 141. LP ( 2) O 1 /840. RY*( 3) C 76 0.65 2.25 0.035 141. LP ( 2) O 1 /842. RY*( 5) C 76 0.99 1.11 0.031 141. LP ( 2) O 1 /843. RY*( 6) C 76 6.98 1.51 0.096 141. LP ( 2) O 1 /849. RY*( 12) C 76 77.12 0.33 0.148 141. LP ( 2) O 1 /853. RY*( 2) O 77 27.78 0.74 0.133 141. LP ( 2) O 1 /854. RY*( 3) O 77 13.46 1.27 0.122 141. LP ( 2) O 1 /855. RY*( 4) O 77 7.15 1.85 0.107 141. LP ( 2) O 1 /857. RY*( 6) O 77 0.79 1.94 0.037 141. LP ( 2) O 1 /858. RY*( 7) O 77 1.56 1.88 0.050 141. LP ( 2) O 1 /859. RY*( 8) O 77 1.94 1.66 0.053 141. LP ( 2) O 1 /860. RY*( 9) O 77 144.53 0.59 0.273 141. LP ( 2) O 1 /862. RY*( 11) O 77 5.71 1.83 0.095 141. LP ( 2) O 1 /880. RY*( 3) H 79 16.38 0.28 0.063 141. LP ( 2) O 1 /881. RY*( 4) H 79 40.79 0.17 0.078 141. LP ( 2) O 1 /884. BD*( 1) C 2 - N 3 17.31 0.84 0.110 141. LP ( 2) O 1 /885. BD*( 1) C 2 - C 6 10.03 0.78 0.081 141. LP ( 2) O 1 /888. BD*( 1) C 4 - C 5 13.99 0.66 0.089 141. LP ( 2) O 1 /889. BD*( 1) C 4 - C 7 12.15 0.55 0.076 141. LP ( 2) O 1 /891. BD*( 1) C 5 - C 6 4.89 0.88 0.061 141. LP ( 2) O 1 /893. BD*( 1) C 5 - C 34 7.81 0.68 0.068 141. LP ( 2) O 1 /895. BD*( 1) C 7 - C 8 4.77 0.82 0.058 141. LP ( 2) O 1 /899. BD*( 2) C 8 - C 12 0.91 0.39 0.018 141. LP ( 2) O 1 /901. BD*( 1) N 9 - H 28 2.84 0.66 0.040 141. LP ( 2) O 1 /902. BD*( 1) C 10 - C 11 22.30 0.31 0.077 141. LP ( 2) O 1 /904. BD*( 1) C 10 - C 13 1.51 0.73 0.031 141. LP ( 2) O 1 /905. BD*( 1) C 11 - C 12 3.75 0.79 0.050 141. LP ( 2) O 1 /906. BD*( 1) C 11 - C 60 0.52 0.75 0.018 141. LP ( 2) O 1 /907. BD*( 1) C 12 - C 46 0.60 0.77 0.020 141. LP ( 2) O 1 /909. BD*( 1) C 13 - H 29 2.50 0.75 0.040 141. LP ( 2) O 1 /911. BD*( 1) C 14 - N 15 2.78 0.76 0.043 141. LP ( 2) O 1 /912. BD*( 1) C 14 - C 18 13.71 0.61 0.084 141. LP ( 2) O 1 /915. BD*( 1) N 15 - H 31 2.26 0.82 0.040 141. LP ( 2) O 1 /916. BD*( 1) C 16 - C 17 65.41 0.18 0.101 141. LP ( 2) O 1 /919. BD*( 1) C 17 - C 18 1.92 0.81 0.036 141. LP ( 2) O 1 /923. BD*( 2) C 19 - C 20 0.62 0.40 0.014 141. LP ( 2) O 1 /927. BD*( 1) C 21 - C 22 1.78 0.54 0.029 141. LP ( 2) O 1 /932. BD*( 1) C 23 - N 24 398.75 0.07 0.155 141. LP ( 2) O 1 /935. BD*( 1) N 24 - H 33 8.48 0.86 0.078 141. LP ( 2) O 1 /936. BD*( 1) C 34 - H 35 0.56 0.85 0.020 141. LP ( 2) O 1 /939. BD*( 1) C 38 - H 39 2.51 0.77 0.041 141. LP ( 2) O 1 /944. BD*( 1) C 42 - H 45 34.31 0.58 0.131 141. LP ( 2) O 1 /948. BD*( 1) C 50 - C 51 118.34 0.52 0.231 141. LP ( 2) O 1 /951. BD*( 1) C 51 - H 53 29.77 0.28 0.085 141. LP ( 2) O 1 /952. BD*( 1) C 51 - H 54 1.28 0.84 0.030 141. LP ( 2) O 1 /953. BD*( 1) C 55 - C 56 2.96 0.97 0.050 141. LP ( 2) O 1 /955. BD*( 1) C 55 - H 57 8.61 0.27 0.045 141. LP ( 2) O 1 /959. BD*( 1) C 60 - H 62 1.49 0.77 0.031 141. LP ( 2) O 1 /962. BD*( 1) C 61 - H 65 1.34 0.73 0.029 141. LP ( 2) O 1 /971. BD*( 1) C 71 - H 74 4.08 2.68 0.097 141. LP ( 2) O 1 /973. BD*( 1) C 71 - C 76 117.93 0.56 0.236 141. LP ( 2) O 1 /975. BD*( 2) C 76 - O 77 1.81 3.00 0.068 141. LP ( 2) O 1 /976. 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LS0tLS0tLS0tLS0tLTxicj4K --0016364c75134210190474a352a5-- From owner-chemistry@ccl.net Mon Sep 28 12:10:00 2009 From: "Morad El-Hendawy m80elhendawy-.-yahoo.com" To: CCL Subject: CCL:G: error: Missing atomic parameters + ONIOM Message-Id: <-40367-090928094117-536-RXINqWe0yeRuXOngZuUwVw-x-server.ccl.net> X-Original-From: "Morad El-Hendawy" Date: Mon, 28 Sep 2009 09:41:13 -0400 Sent to CCL by: "Morad El-Hendawy" [m80elhendawy,+,yahoo.com] Dear CCLers I am working on the active center of an enzyme including Mg+2 cation by doing calculation using ONIOM implemented in Gaussian 03. I faced this error: "Missing atomic parameters for atom 360 IAtTyp= 20000000". This atom is Mg. I did not found atom type for this atom in AMBER95 force field but in AMBER94 its atom type is "MG". I added MG as atom type but I found a new error: Bondstretch undefined between atoms 116 117 Bondstretch undefined between atoms 116 118 Bondstretch undefined between atoms 118 120 Bondstretch undefined between atoms 120 122 Bondstretch undefined between atoms 139 141 Bondstretch undefined between atoms 141 142 Bondstretch undefined between atoms 141 145 Bondstretch undefined between atoms 157 158 Bondstretch undefined between atoms 157 159 Bondstretch undefined between atoms 159 161 Bondstretch undefined between atoms 161 163 Bondstretch undefined between atoms 174 175 Bondstretch undefined between atoms 174 176 Bondstretch undefined between atoms 176 178 Bondstretch undefined between atoms 178 180 Bondstretch undefined between atoms 358 360 Angle bend undefined between atoms 111 113 117 Angle bend undefined between atoms 113 117 116 Angle bend undefined between atoms 116 117 122 Angle bend undefined between atoms 116 118 119 Angle bend undefined between atoms 116 118 120 Angle bend undefined between atoms 117 122 120 Angle bend undefined between atoms 117 116 118 Angle bend undefined between atoms 118 120 121 Angle bend undefined between atoms 118 120 122 Angle bend undefined between atoms 119 118 120 Angle bend undefined between atoms 120 122 123 Angle bend undefined between atoms 121 120 122 Angle bend undefined between atoms 136 139 141 Angle bend undefined between atoms 139 141 142 Angle bend undefined between atoms 139 141 145 Angle bend undefined between atoms 140 139 141 Angle bend undefined between atoms 141 142 143 Angle bend undefined between atoms 141 142 144 Angle bend undefined between atoms 141 145 146 Angle bend undefined between atoms 141 145 147 Angle bend undefined between atoms 142 141 145 Angle bend undefined between atoms 152 154 158 Angle bend undefined between atoms 154 158 157 Angle bend undefined between atoms 157 158 163 Angle bend undefined between atoms 157 159 160 Angle bend undefined between atoms 157 159 161 Angle bend undefined between atoms 158 163 161 Angle bend undefined between atoms 158 157 159 Angle bend undefined between atoms 159 161 162 Angle bend undefined between atoms 159 161 163 Angle bend undefined between atoms 160 159 161 Angle bend undefined between atoms 161 163 164 Angle bend undefined between atoms 162 161 163 Angle bend undefined between atoms 169 171 175 Angle bend undefined between atoms 171 175 174 Angle bend undefined between atoms 174 175 180 Angle bend undefined between atoms 174 176 177 Angle bend undefined between atoms 174 176 178 Angle bend undefined between atoms 175 180 178 Angle bend undefined between atoms 175 174 176 Angle bend undefined between atoms 176 178 179 Angle bend undefined between atoms 176 178 180 Angle bend undefined between atoms 177 176 178 Angle bend undefined between atoms 178 180 181 Angle bend undefined between atoms 179 178 180 Angle bend undefined between atoms 336 337 338 Angle bend undefined between atoms 337 338 347 Angle bend undefined between atoms 337 336 345 Angle bend undefined between atoms 345 358 360 MM function not complete Error termination via Lnk1e in C:\G03W\l101.exe at Mon Sep 28 14:35:57 2009. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 I would wonder if anyone of CCLers solve this problem. Best regards Morad El-Hendawy Ireland From owner-chemistry@ccl.net Mon Sep 28 12:45:00 2009 From: "Yves Wang yves.wang%duke.edu" To: CCL Subject: CCL:G: Regarding NBO Results Message-Id: <-40368-090928122624-11493-OEzXQysQi+6tTPYIvgvH5Q-x-server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 28 Sep 2009 11:58:39 -0400 MIME-Version: 1.0 Sent to CCL by: Yves Wang [yves.wang-.-duke.edu] Esteban Gabriel Vega Hissi egvega^gmail.com wrote: > Hi CCL readers, > > I'm nearly new in NBO analysis: I have applied it to small molecules > and I have no problems, but when I tried the system I'm studying, > bilirubin (79 atoms, delocalized structure, intramolecular hydrogen > bonded), the Second Order Perturbation Theory Analysis gives strange > (at least for me) results I can't understand. Briefly, focusing on > Oxygens lone pairs(LP), the program outputs interactions between > orbitals more than 10 angstroms far away with high (more than 400 > kcal) energy values. I haven't seen them before so I'm confused. > I paste here an xyz file of bilirubin and a tiny piece of NBO output > fragment regarding O1 LPs (the full output reaches the 4M; atom > numbering is the same in both xyz and NBO output). I used NBO 3.1 > implemented in Gaussian03. The route of the calculation I requested was: > # opt=(gdiis,z-matrix) b3lyp/6-31+g(d,p) pop=nbo scf=(maxcycle=800) > No error was found. > > Thanks in advance for any answer! > > Biochemistry Esteban Gabriel Vega Hissi > Universidad Nacional de San Luis - Argentina > > Cut Here for xyz file > ----------------------- > 79 > rt0 > O 5.160117 -2.028697 0.837139 > C 4.920366 -0.833243 1.121158 > N 3.989739 -0.079169 0.461200 > C 3.935457 1.221964 0.968493 > C 4.911934 1.271607 2.047385 > C 5.512534 0.033239 2.162332 > C 3.084030 2.217627 0.572857 > C 2.026434 2.217524 -0.389638 > N 1.609759 1.134166 -1.147347 > C 0.550142 1.475165 -1.934906 > C 0.242388 2.818677 -1.693104 > C 1.179387 3.290429 -0.729280 > C -0.028781 0.451438 -2.882255 > C -0.597580 -0.776697 -2.212617 > N -1.648631 -0.643612 -1.353978 > C -2.056625 -1.881038 -0.881750 > C -1.213646 -2.834661 -1.484812 > C -0.287536 -2.137199 -2.313029 > C -3.104010 -2.123309 0.062694 > C -3.951404 -1.257357 0.697684 > C -4.934568 -1.559640 1.747553 > C -5.527436 -0.377532 2.142054 > C -4.939468 0.696417 1.338103 > N -4.014259 0.121069 0.507983 > O -5.180334 1.926424 1.365472 > H 3.598138 -0.435489 -0.409148 > H 3.212039 3.162344 1.090563 > H 2.016550 0.208048 -1.187381 > H -0.812535 0.933230 -3.477056 > H 0.746521 0.134944 -3.588691 > H -2.051763 0.263712 -1.157362 > H -3.221791 -3.168006 0.326340 > H -3.619427 0.676940 -0.248844 > C 5.146668 2.485762 2.894434 > H 4.285456 2.692732 3.541598 > H 6.020367 2.362870 3.537190 > H 5.313727 3.375764 2.277678 > C -6.541267 -0.097942 3.203128 > H -6.531844 0.967680 3.447393 > H -7.558775 -0.347989 2.874626 > H -6.340325 -0.674094 4.113357 > C -1.289803 -4.323410 -1.296448 > H -0.616513 -4.679519 -0.505462 > H -2.300261 -4.649770 -1.034138 > H -1.014568 -4.849861 -2.216593 > C 1.261923 4.685748 -0.178222 > H 0.988585 5.425762 -0.938120 > H 0.591347 4.837094 0.677999 > H 2.274148 4.931906 0.155298 > C 6.524088 -0.382199 3.118558 > C 7.087588 -1.601829 3.201354 > H 6.841102 0.381218 3.826776 > H 7.838323 -1.805972 3.958385 > H 6.812997 -2.403792 2.525839 > C -5.139600 -2.907380 2.268888 > C -6.206340 -3.353434 2.954690 > H -4.339655 -3.617739 2.070689 > H -6.247375 -4.382342 3.297737 > H -7.065102 -2.730580 3.176311 > C -0.833263 3.640568 -2.359367 > C -1.927767 4.194645 -1.425980 > H -1.313084 3.054064 -3.148222 > H -0.371801 4.502368 -2.860367 > H -1.508588 4.782792 -0.604947 > H -2.573708 4.885945 -1.984585 > C -2.844725 3.149046 -0.828192 > O -2.913025 1.997634 -1.273877 > O -3.568299 3.595949 0.174797 > H -4.208225 2.902850 0.578679 > C 0.780350 -2.765446 -3.174123 > C 1.883154 -3.533719 -2.419543 > H 1.253824 -1.999522 -3.795178 > H 0.313439 -3.474899 -3.870661 > H 1.471730 -4.309816 -1.768408 > H 2.523573 -4.061215 -3.139891 > C 2.806483 -2.669359 -1.588351 > O 2.881358 -1.444499 -1.738208 > O 3.531240 -3.352253 -0.728172 > H 4.174126 -2.782075 -0.172131 > ----------------------- > > Cut Here for nbo output > ----------------------- > 140. LP ( 1) O 1 /156. RY*( 1) O > 1 9.62 1.06 0.091 > 140. LP ( 1) O 1 /157. RY*( 2) O > 1 253.14 0.91 0.433 > 140. LP ( 1) O 1 /158. RY*( 3) O > 1 20.30 2.42 0.200 > 140. LP ( 1) O 1 /159. RY*( 4) O > 1 26.55 2.26 0.221 > 140. LP ( 1) O 1 /161. RY*( 6) O > 1 2.48 3.52 0.085 > 140. LP ( 1) O 1 /162. RY*( 7) O > 1 50.61 1.50 0.249 > 140. LP ( 1) O 1 /164. RY*( 9) O > 1 35.45 2.39 0.263 > 140. LP ( 1) O 1 /165. RY*( 10) O > 1 9.17 2.77 0.144 > 140. LP ( 1) O 1 /166. RY*( 11) O > 1 8.44 1.68 0.108 > 140. LP ( 1) O 1 /167. RY*( 12) O > 1 23.90 2.48 0.220 > 140. LP ( 1) O 1 /168. RY*( 13) O > 1 709.92 0.67 0.623 > 140. LP ( 1) O 1 /169. RY*( 14) O > 1 80.28 2.12 0.372 > 140. LP ( 1) O 1 /170. RY*( 1) C > 2 22.85 1.57 0.170 > 140. LP ( 1) O 1 /171. RY*( 2) C > 2 3.60 1.81 0.073 > 140. LP ( 1) O 1 /173. RY*( 4) C > 2 7.25 2.72 0.127 > 140. LP ( 1) O 1 /174. RY*( 5) C > 2 11.46 2.31 0.147 > 140. LP ( 1) O 1 /175. RY*( 6) C > 2 2.31 2.49 0.068 > 140. LP ( 1) O 1 /176. RY*( 7) C > 2 13.79 1.46 0.128 > 140. LP ( 1) O 1 /177. RY*( 8) C > 2 77.30 2.27 0.378 > 140. LP ( 1) O 1 /178. RY*( 9) C > 2 0.87 4.23 0.055 > 140. LP ( 1) O 1 /179. RY*( 10) C > 2 198.93 1.11 0.425 > 140. LP ( 1) O 1 /181. RY*( 12) C > 2 400.43 0.63 0.454 > 140. LP ( 1) O 1 /183. RY*( 14) C > 2 14.95 2.99 0.191 > 140. LP ( 1) O 1 /184. RY*( 1) N > 3 1.55 1.33 0.041 > 140. LP ( 1) O 1 /185. RY*( 2) N > 3 83.44 0.92 0.250 > 140. LP ( 1) O 1 /186. RY*( 3) N > 3 2.58 2.13 0.067 > 140. LP ( 1) O 1 /187. RY*( 4) N > 3 0.96 1.93 0.039 > 140. LP ( 1) O 1 /188. RY*( 5) N > 3 12.81 1.68 0.132 > 140. LP ( 1) O 1 /189. RY*( 6) N > 3 7.34 1.48 0.094 > 140. LP ( 1) O 1 /190. RY*( 7) N > 3 6.62 1.97 0.103 > 140. LP ( 1) O 1 /191. RY*( 8) N > 3 1.94 1.72 0.052 > 140. LP ( 1) O 1 /193. RY*( 10) N > 3 0.72 2.41 0.038 > 140. LP ( 1) O 1 /194. RY*( 11) N > 3 5.82 3.00 0.119 > 140. LP ( 1) O 1 /199. RY*( 2) C > 4 0.65 1.91 0.032 > 140. LP ( 1) O 1 /202. RY*( 5) C > 4 0.88 2.19 0.040 > 140. LP ( 1) O 1 /203. RY*( 6) C > 4 0.91 2.05 0.039 > 140. LP ( 1) O 1 /207. RY*( 10) C > 4 7.30 2.39 0.119 > 140. LP ( 1) O 1 /208. RY*( 11) C > 4 2.00 2.53 0.064 > 140. LP ( 1) O 1 /209. RY*( 12) C > 4 2.68 1.56 0.058 > 140. LP ( 1) O 1 /210. RY*( 13) C > 4 51.81 1.45 0.247 > 140. LP ( 1) O 1 /214. RY*( 3) C > 5 1.31 1.57 0.041 > 140. LP ( 1) O 1 /215. RY*( 4) C > 5 10.39 2.03 0.131 > 140. LP ( 1) O 1 /217. RY*( 6) C > 5 7.27 2.60 0.124 > 140. LP ( 1) O 1 /220. RY*( 9) C > 5 349.45 0.81 0.481 > 140. LP ( 1) O 1 /221. RY*( 10) C > 5 3.71 2.75 0.091 > 140. LP ( 1) O 1 /222. RY*( 11) C > 5 5.43 2.44 0.104 > 140. LP ( 1) O 1 /223. RY*( 12) C > 5 32.31 1.78 0.217 > 140. LP ( 1) O 1 /230. RY*( 6) C > 6 0.65 1.65 0.030 > 140. LP ( 1) O 1 /231. RY*( 7) C > 6 0.67 1.74 0.031 > 140. LP ( 1) O 1 /234. RY*( 10) C > 6 5.68 2.86 0.115 > 140. LP ( 1) O 1 /235. RY*( 11) C > 6 6.02 2.39 0.108 > 140. LP ( 1) O 1 /237. RY*( 13) C > 6 15.02 3.06 0.194 > 140. LP ( 1) O 1 /238. RY*( 14) C > 6 1.81 2.88 0.065 > 140. LP ( 1) O 1 /239. RY*( 1) C > 7 0.76 1.78 0.033 > 140. LP ( 1) O 1 /241. RY*( 3) C > 7 0.94 1.83 0.037 > 140. LP ( 1) O 1 /243. RY*( 5) C > 7 0.88 2.59 0.043 > 140. LP ( 1) O 1 /244. RY*( 6) C > 7 3.49 1.95 0.075 > 140. LP ( 1) O 1 /245. RY*( 7) C > 7 4.04 3.34 0.105 > 140. LP ( 1) O 1 /247. RY*( 9) C > 7 9.56 1.36 0.103 > 140. LP ( 1) O 1 /248. RY*( 10) C > 7 174.19 0.94 0.365 > 140. LP ( 1) O 1 /249. RY*( 11) C > 7 0.59 3.00 0.038 > 140. LP ( 1) O 1 /251. RY*( 13) C > 7 0.74 2.24 0.037 > 140. LP ( 1) O 1 /255. RY*( 4) C > 8 1.64 2.09 0.053 > 140. LP ( 1) O 1 /258. RY*( 7) C > 8 0.63 2.81 0.038 > 140. LP ( 1) O 1 /262. RY*( 11) C > 8 4.86 2.15 0.092 > 140. LP ( 1) O 1 /263. RY*( 12) C > 8 6.06 1.37 0.082 > 140. LP ( 1) O 1 /266. RY*( 1) N > 9 12.68 0.44 0.068 > 140. LP ( 1) O 1 /267. RY*( 2) N > 9 33.75 0.72 0.141 > 140. LP ( 1) O 1 /270. RY*( 5) N > 9 0.53 1.72 0.027 > 140. LP ( 1) O 1 /271. RY*( 6) N > 9 2.13 1.23 0.046 > 140. LP ( 1) O 1 /272. RY*( 7) N > 9 1.03 1.90 0.040 > 140. LP ( 1) O 1 /276. RY*( 11) N > 9 0.50 2.33 0.031 > 140. LP ( 1) O 1 /286. RY*( 7) C > 10 131.04 0.30 0.178 > 140. LP ( 1) O 1 /291. RY*( 12) C > 10 1.15 1.83 0.041 > 140. LP ( 1) O 1 /293. RY*( 14) C > 10 35.16 2.06 0.243 > 140. LP ( 1) O 1 /296. RY*( 3) C > 11 0.93 1.59 0.035 > 140. LP ( 1) O 1 /303. RY*( 10) C > 11 0.95 1.98 0.039 > 140. LP ( 1) O 1 /312. RY*( 5) C > 12 1.04 1.33 0.034 > 140. LP ( 1) O 1 /323. RY*( 3) C > 13 1.10 0.28 0.016 > 140. LP ( 1) O 1 /325. RY*( 5) C > 13 6.20 1.91 0.098 > 140. LP ( 1) O 1 /327. RY*( 7) C > 13 1.85 1.61 0.049 > 140. LP ( 1) O 1 /328. RY*( 8) C > 13 1.35 2.31 0.050 > 140. LP ( 1) O 1 /329. RY*( 9) C > 13 213.88 0.16 0.167 > 140. LP ( 1) O 1 /330. RY*( 10) C > 13 81.91 0.37 0.158 > 140. LP ( 1) O 1 /332. RY*( 12) C > 13 3.34 2.39 0.081 > 140. LP ( 1) O 1 /339. RY*( 5) C > 14 0.72 1.76 0.032 > 140. LP ( 1) O 1 /341. RY*( 7) C > 14 0.57 1.57 0.027 > 140. LP ( 1) O 1 /345. RY*( 11) C > 14 0.62 2.41 0.035 > 140. LP ( 1) O 1 /346. RY*( 12) C > 14 43.33 1.48 0.229 > 140. LP ( 1) O 1 /348. RY*( 14) C > 14 2.60 3.07 0.081 > 140. LP ( 1) O 1 /351. RY*( 3) N > 15 0.96 1.69 0.036 > 140. LP ( 1) O 1 /353. RY*( 5) N > 15 2.41 1.59 0.056 > 140. LP ( 1) O 1 /354. RY*( 6) N > 15 0.63 1.57 0.028 > 140. LP ( 1) O 1 /355. RY*( 7) N > 15 2.33 1.64 0.056 > 140. LP ( 1) O 1 /356. RY*( 8) N > 15 0.56 1.63 0.027 > 140. LP ( 1) O 1 /357. RY*( 9) N > 15 1.01 2.61 0.046 > 140. LP ( 1) O 1 /359. RY*( 11) N > 15 26.74 0.74 0.127 > 140. LP ( 1) O 1 /361. RY*( 13) N > 15 0.73 2.62 0.040 > 140. LP ( 1) O 1 /363. RY*( 1) C > 16 5.73 1.58 0.086 > 140. LP ( 1) O 1 /368. RY*( 6) C > 16 3.38 1.42 0.063 > 140. LP ( 1) O 1 /369. RY*( 7) C > 16 6.29 2.31 0.109 > 140. LP ( 1) O 1 /370. RY*( 8) C > 16 4.66 2.31 0.094 > 140. LP ( 1) O 1 /371. RY*( 9) C > 16 22.63 1.98 0.191 > 140. LP ( 1) O 1 /372. RY*( 10) C > 16 4.07 1.97 0.081 > 140. LP ( 1) O 1 /373. RY*( 11) C > 16 1.53 3.07 0.062 > 140. LP ( 1) O 1 /375. RY*( 13) C > 16 12.29 1.62 0.128 > 140. LP ( 1) O 1 /397. RY*( 8) C > 18 0.56 1.22 0.024 > 140. LP ( 1) O 1 /398. RY*( 9) C > 18 2.55 2.07 0.066 > 140. LP ( 1) O 1 /409. RY*( 6) C > 19 3.13 1.64 0.065 > 140. LP ( 1) O 1 /415. RY*( 12) C > 19 2.24 1.54 0.053 > 140. LP ( 1) O 1 /423. RY*( 7) C > 20 1.48 2.05 0.050 > 140. LP ( 1) O 1 /424. RY*( 8) C > 20 1.18 2.41 0.048 > 140. LP ( 1) O 1 /427. RY*( 11) C > 20 1.04 0.82 0.026 > 140. LP ( 1) O 1 /428. RY*( 12) C > 20 0.95 2.77 0.046 > 140. LP ( 1) O 1 /455. RY*( 12) C > 22 0.75 1.77 0.033 > 140. LP ( 1) O 1 /461. RY*( 4) C > 23 14.09 0.85 0.099 > 140. LP ( 1) O 1 /462. RY*( 5) C > 23 1.68 1.29 0.042 > 140. LP ( 1) O 1 /463. RY*( 6) C > 23 3.20 1.34 0.059 > 140. LP ( 1) O 1 /464. RY*( 7) C > 23 1.07 1.27 0.033 > 140. LP ( 1) O 1 /490. RY*( 1) H > 26 4.91 1.49 0.077 > 140. LP ( 1) O 1 /492. RY*( 3) H > 26 2.60 3.62 0.088 > 140. LP ( 1) O 1 /502. RY*( 1) H > 29 6.52 1.43 0.087 > 140. LP ( 1) O 1 /503. RY*( 2) H > 29 9.86 3.00 0.155 > 140. LP ( 1) O 1 /525. RY*( 4) C > 34 1.10 1.70 0.039 > 140. LP ( 1) O 1 /526. RY*( 5) C > 34 5.50 1.76 0.089 > 140. LP ( 1) O 1 /528. RY*( 7) C > 34 5.83 1.65 0.089 > 140. LP ( 1) O 1 /529. RY*( 8) C > 34 0.59 1.52 0.027 > 140. LP ( 1) O 1 /531. RY*( 10) C > 34 0.64 1.86 0.031 > 140. LP ( 1) O 1 /532. RY*( 11) C > 34 0.79 2.89 0.043 > 140. LP ( 1) O 1 /533. RY*( 12) C > 34 5.11 2.37 0.099 > 140. LP ( 1) O 1 /571. RY*( 2) H > 41 0.68 2.95 0.040 > 140. LP ( 1) O 1 /575. RY*( 2) C > 42 16.40 1.50 0.141 > 140. LP ( 1) O 1 /577. RY*( 4) C > 42 0.82 1.50 0.032 > 140. LP ( 1) O 1 /578. RY*( 5) C > 42 3.65 1.40 0.065 > 140. LP ( 1) O 1 /579. RY*( 6) C > 42 0.51 1.76 0.027 > 140. LP ( 1) O 1 /581. RY*( 8) C > 42 2.19 1.44 0.051 > 140. LP ( 1) O 1 /587. RY*( 14) C > 42 1.07 2.44 0.046 > 140. LP ( 1) O 1 /628. RY*( 3) C > 50 5.20 1.42 0.078 > 140. LP ( 1) O 1 /630. RY*( 5) C > 50 3.90 2.23 0.084 > 140. LP ( 1) O 1 /631. RY*( 6) C > 50 2.17 1.21 0.046 > 140. LP ( 1) O 1 /632. RY*( 7) C > 50 20.23 1.01 0.129 > 140. LP ( 1) O 1 /634. RY*( 9) C > 50 1.27 1.54 0.040 > 140. LP ( 1) O 1 /635. RY*( 10) C > 50 0.97 2.15 0.041 > 140. LP ( 1) O 1 /639. RY*( 14) C > 50 40.72 0.88 0.171 > 140. LP ( 1) O 1 /640. RY*( 1) C > 51 0.84 1.76 0.035 > 140. LP ( 1) O 1 /641. RY*( 2) C > 51 1.67 0.96 0.036 > 140. LP ( 1) O 1 /642. RY*( 3) C > 51 2.24 1.43 0.051 > 140. LP ( 1) O 1 /643. RY*( 4) C > 51 2.20 1.50 0.052 > 140. LP ( 1) O 1 /644. RY*( 5) C > 51 0.78 1.44 0.030 > 140. LP ( 1) O 1 /648. RY*( 9) C > 51 2.16 1.19 0.046 > 140. LP ( 1) O 1 /649. RY*( 10) C > 51 0.89 2.69 0.044 > 140. LP ( 1) O 1 /653. RY*( 14) C > 51 1.24 2.62 0.052 > 140. LP ( 1) O 1 /658. RY*( 1) H > 53 2.83 1.10 0.050 > 140. LP ( 1) O 1 /661. RY*( 4) H > 53 0.79 3.64 0.048 > 140. LP ( 1) O 1 /662. RY*( 1) H > 54 4.32 1.41 0.070 > 140. LP ( 1) O 1 /664. RY*( 3) H > 54 0.98 3.05 0.049 > 140. LP ( 1) O 1 /667. RY*( 2) C > 55 0.95 1.46 0.034 > 140. LP ( 1) O 1 /668. RY*( 3) C > 55 1.49 1.49 0.043 > 140. LP ( 1) O 1 /670. RY*( 5) C > 55 0.66 1.52 0.029 > 140. LP ( 1) O 1 /671. RY*( 6) C > 55 1.94 1.65 0.051 > 140. LP ( 1) O 1 /682. RY*( 3) C > 56 0.91 1.14 0.029 > 140. LP ( 1) O 1 /685. RY*( 6) C > 56 1.22 1.87 0.043 > 140. LP ( 1) O 1 /687. RY*( 8) C > 56 1.27 1.65 0.041 > 140. LP ( 1) O 1 /692. RY*( 13) C > 56 2.52 2.73 0.075 > 140. LP ( 1) O 1 /710. RY*( 5) C > 60 0.66 2.16 0.034 > 140. LP ( 1) O 1 /712. RY*( 7) C > 60 3.38 1.68 0.068 > 140. LP ( 1) O 1 /715. RY*( 10) C > 60 2.11 1.50 0.051 > 140. LP ( 1) O 1 /716. RY*( 11) C > 60 1.40 1.26 0.038 > 140. LP ( 1) O 1 /729. RY*( 10) C > 61 0.67 1.79 0.031 > 140. LP ( 1) O 1 /745. RY*( 4) H > 64 3.51 3.63 0.102 > 140. LP ( 1) O 1 /764. RY*( 1) O > 67 1.16 1.59 0.039 > 140. LP ( 1) O 1 /794. RY*( 1) C > 70 0.81 1.56 0.032 > 140. LP ( 1) O 1 /795. RY*( 2) C > 70 1.29 1.45 0.039 > 140. LP ( 1) O 1 /796. RY*( 3) C > 70 0.93 1.59 0.035 > 140. LP ( 1) O 1 /797. RY*( 4) C > 70 0.70 1.96 0.034 > 140. LP ( 1) O 1 /798. RY*( 5) C > 70 48.83 0.73 0.170 > 140. LP ( 1) O 1 /800. RY*( 7) C > 70 1.19 0.79 0.028 > 140. LP ( 1) O 1 /802. RY*( 9) C > 70 81.06 1.04 0.262 > 140. LP ( 1) O 1 /803. RY*( 10) C > 70 2.24 1.73 0.056 > 140. LP ( 1) O 1 /804. RY*( 11) C > 70 31.61 1.26 0.180 > 140. LP ( 1) O 1 /805. RY*( 12) C > 70 5.90 2.49 0.110 > 140. LP ( 1) O 1 /807. RY*( 14) C > 70 3.33 2.41 0.081 > 140. LP ( 1) O 1 /808. RY*( 1) C > 71 2.41 1.30 0.051 > 140. LP ( 1) O 1 /809. RY*( 2) C > 71 1.60 1.49 0.044 > 140. LP ( 1) O 1 /811. RY*( 4) C > 71 45.34 0.94 0.187 > 140. LP ( 1) O 1 /812. RY*( 5) C > 71 26.12 1.64 0.187 > 140. LP ( 1) O 1 /813. RY*( 6) C > 71 1.65 2.36 0.056 > 140. LP ( 1) O 1 /814. RY*( 7) C > 71 1.82 1.99 0.054 > 140. LP ( 1) O 1 /818. RY*( 11) C > 71 28.48 0.34 0.089 > 140. LP ( 1) O 1 /820. RY*( 13) C > 71 10.64 3.61 0.177 > 140. LP ( 1) O 1 /821. RY*( 14) C > 71 0.92 2.38 0.042 > 140. LP ( 1) O 1 /830. RY*( 1) H > 74 1.50 1.41 0.042 > 140. LP ( 1) O 1 /831. RY*( 2) H > 74 1.13 2.68 0.050 > 140. LP ( 1) O 1 /835. RY*( 2) H > 75 1.50 2.38 0.054 > 140. LP ( 1) O 1 /839. RY*( 2) C > 76 516.08 0.19 0.281 > 140. LP ( 1) O 1 /842. RY*( 5) C > 76 13.46 1.43 0.125 > 140. LP ( 1) O 1 /843. RY*( 6) C > 76 6.84 1.83 0.101 > 140. LP ( 1) O 1 /849. RY*( 12) C > 76 65.16 0.64 0.185 > 140. LP ( 1) O 1 /853. RY*( 2) O > 77 13.66 1.05 0.108 > 140. LP ( 1) O 1 /854. RY*( 3) O > 77 7.92 1.58 0.101 > 140. LP ( 1) O 1 /855. RY*( 4) O > 77 6.09 2.16 0.104 > 140. LP ( 1) O 1 /857. RY*( 6) O > 77 1.84 2.25 0.058 > 140. LP ( 1) O 1 /858. RY*( 7) O > 77 4.59 2.19 0.091 > 140. LP ( 1) O 1 /859. RY*( 8) O > 77 1.72 1.98 0.053 > 140. LP ( 1) O 1 /860. RY*( 9) O > 77 62.56 0.91 0.215 > 140. LP ( 1) O 1 /862. RY*( 11) O > 77 2.10 2.14 0.061 > 140. LP ( 1) O 1 /863. RY*( 12) O > 77 3.04 1.53 0.062 > 140. LP ( 1) O 1 /865. RY*( 2) O > 78 51.13 0.23 0.097 > 140. LP ( 1) O 1 /877. RY*( 14) O > 78 58.44 0.31 0.121 > 140. LP ( 1) O 1 /880. RY*( 3) H > 79 5.73 0.60 0.053 > 140. LP ( 1) O 1 /881. RY*( 4) H > 79 62.81 0.49 0.158 > 140. LP ( 1) O 1 /884. BD*( 1) C 2 - N > 3 3.64 1.15 0.058 > 140. LP ( 1) O 1 /888. BD*( 1) C 4 - C > 5 4.34 0.97 0.058 > 140. LP ( 1) O 1 /889. BD*( 1) C 4 - C > 7 3.90 0.87 0.052 > 140. LP ( 1) O 1 /891. BD*( 1) C 5 - C > 6 1.33 1.19 0.036 > 140. LP ( 1) O 1 /893. BD*( 1) C 5 - C > 34 3.12 1.00 0.050 > 140. LP ( 1) O 1 /895. BD*( 1) C 7 - C > 8 1.59 1.13 0.038 > 140. LP ( 1) O 1 /897. BD*( 1) C 8 - N > 9 158.07 0.01 0.036 > 140. LP ( 1) O 1 /902. BD*( 1) C 10 - C > 11 1.15 0.62 0.024 > 140. LP ( 1) O 1 /905. BD*( 1) C 11 - C > 12 0.64 1.11 0.024 > 140. LP ( 1) O 1 /909. BD*( 1) C 13 - H > 29 1.08 1.07 0.031 > 140. LP ( 1) O 1 /911. BD*( 1) C 14 - N > 15 0.60 1.08 0.023 > 140. LP ( 1) O 1 /912. BD*( 1) C 14 - C > 18 3.31 0.92 0.050 > 140. LP ( 1) O 1 /915. BD*( 1) N 15 - H > 31 1.35 1.14 0.035 > 140. LP ( 1) O 1 /916. BD*( 1) C 16 - C > 17 4.73 0.50 0.044 > 140. LP ( 1) O 1 /917. BD*( 2) C 16 - C > 17 0.61 0.67 0.020 > 140. LP ( 1) O 1 /922. BD*( 1) C 19 - C > 20 106.79 0.26 0.149 > 140. LP ( 1) O 1 /927. BD*( 1) C 21 - C > 22 5.27 0.85 0.060 > 140. LP ( 1) O 1 /932. BD*( 1) C 23 - N > 24 50.98 0.39 0.126 > 140. LP ( 1) O 1 /935. BD*( 1) N 24 - H > 33 8.17 1.18 0.088 > 140. LP ( 1) O 1 /936. BD*( 1) C 34 - H > 35 0.71 1.17 0.026 > 140. LP ( 1) O 1 /939. BD*( 1) C 38 - H > 39 3.99 1.08 0.059 > 140. LP ( 1) O 1 /941. BD*( 1) C 38 - H > 41 47.34 0.11 0.065 > 140. LP ( 1) O 1 /944. BD*( 1) C 42 - H > 45 18.11 0.90 0.115 > 140. LP ( 1) O 1 /948. BD*( 1) C 50 - C > 51 66.94 0.84 0.214 > 140. LP ( 1) O 1 /949. BD*( 2) C 50 - C > 51 22.76 0.16 0.054 > 140. LP ( 1) O 1 /951. BD*( 1) C 51 - H > 53 4.51 0.60 0.047 > 140. LP ( 1) O 1 /953. BD*( 1) C 55 - C > 56 1.65 1.29 0.042 > 140. LP ( 1) O 1 /959. BD*( 1) C 60 - H > 62 1.09 1.08 0.031 > 140. LP ( 1) O 1 /965. BD*( 2) C 66 - O > 67 4.40 0.19 0.028 > 140. LP ( 1) O 1 /971. BD*( 1) C 71 - H > 74 1.92 3.00 0.068 > 140. LP ( 1) O 1 /973. BD*( 1) C 71 - C > 76 34.72 0.88 0.156 > 140. LP ( 1) O 1 /975. BD*( 2) C 76 - O > 77 4.96 3.32 0.122 > 140. LP ( 1) O 1 /976. BD*( 1) C 76 - O > 78 19.29 2.74 0.206 > 140. LP ( 1) O 1 /977. BD*( 1) O 78 - H > 79 1.77 3.18 0.068 > 141. LP ( 2) O 1 /156. RY*( 1) O > 1 17.88 0.74 0.107 > 141. LP ( 2) O 1 /157. RY*( 2) O > 1 445.40 0.59 0.478 > 141. LP ( 2) O 1 /158. RY*( 3) O > 1 25.82 2.10 0.217 > 141. LP ( 2) O 1 /159. RY*( 4) O > 1 21.25 1.95 0.189 > 141. LP ( 2) O 1 /161. RY*( 6) O > 1 1.22 3.21 0.058 > 141. LP ( 2) O 1 /162. RY*( 7) O > 1 79.06 1.19 0.285 > 141. LP ( 2) O 1 /164. RY*( 9) O > 1 47.53 2.08 0.293 > 141. LP ( 2) O 1 /165. RY*( 10) O > 1 13.88 2.45 0.172 > 141. LP ( 2) O 1 /166. RY*( 11) O > 1 5.44 1.37 0.080 > 141. LP ( 2) O 1 /167. RY*( 12) O > 1 27.66 2.16 0.228 > 141. LP ( 2) O 1 /168. RY*( 13) O > 1 1177.50 0.36 0.602 > 141. LP ( 2) O 1 /169. RY*( 14) O > 1 70.79 1.80 0.332 > 141. LP ( 2) O 1 /170. RY*( 1) C > 2 8.54 1.25 0.096 > 141. LP ( 2) O 1 /171. RY*( 2) C > 2 0.91 1.49 0.034 > 141. LP ( 2) O 1 /174. RY*( 5) C > 2 18.52 2.00 0.179 > 141. LP ( 2) O 1 /175. RY*( 6) C > 2 2.57 2.17 0.070 > 141. LP ( 2) O 1 /176. RY*( 7) C > 2 13.81 1.15 0.117 > 141. LP ( 2) O 1 /177. RY*( 8) C > 2 65.92 1.95 0.334 > 141. LP ( 2) O 1 /178. RY*( 9) C > 2 1.80 3.91 0.078 > 141. LP ( 2) O 1 /179. RY*( 10) C > 2 196.00 0.80 0.368 > 141. LP ( 2) O 1 /181. RY*( 12) C > 2 677.50 0.31 0.430 > 141. LP ( 2) O 1 /183. RY*( 14) C > 2 12.16 2.67 0.168 > 141. LP ( 2) O 1 /184. RY*( 1) N > 3 1.95 1.02 0.041 > 141. LP ( 2) O 1 /185. RY*( 2) N > 3 156.27 0.60 0.285 > 141. LP ( 2) O 1 /186. RY*( 3) N > 3 2.48 1.82 0.063 > 141. LP ( 2) O 1 /187. RY*( 4) N > 3 2.53 1.61 0.059 > 141. LP ( 2) O 1 /188. RY*( 5) N > 3 17.50 1.36 0.144 > 141. LP ( 2) O 1 /189. RY*( 6) N > 3 10.88 1.17 0.105 > 141. LP ( 2) O 1 /190. RY*( 7) N > 3 8.07 1.65 0.107 > 141. LP ( 2) O 1 /191. RY*( 8) N > 3 6.72 1.40 0.090 > 141. LP ( 2) O 1 /192. RY*( 9) N > 3 3.47 1.11 0.058 > 141. LP ( 2) O 1 /193. RY*( 10) N > 3 4.01 2.10 0.085 > 141. LP ( 2) O 1 /194. RY*( 11) N > 3 4.24 2.68 0.099 > 141. LP ( 2) O 1 /197. RY*( 14) N > 3 0.61 4.03 0.046 > 141. LP ( 2) O 1 /199. RY*( 2) C > 4 1.23 1.59 0.041 > 141. LP ( 2) O 1 /202. RY*( 5) C > 4 0.76 1.88 0.035 > 141. LP ( 2) O 1 /203. RY*( 6) C > 4 0.87 1.74 0.036 > 141. LP ( 2) O 1 /205. RY*( 8) C > 4 0.62 1.85 0.032 > 141. LP ( 2) O 1 /207. RY*( 10) C > 4 8.27 2.08 0.122 > 141. LP ( 2) O 1 /208. RY*( 11) C > 4 2.04 2.22 0.063 > 141. LP ( 2) O 1 /209. RY*( 12) C > 4 1.45 1.24 0.039 > 141. LP ( 2) O 1 /210. RY*( 13) C > 4 48.06 1.13 0.217 > 141. LP ( 2) O 1 /214. RY*( 3) C > 5 1.17 1.26 0.036 > 141. LP ( 2) O 1 /215. RY*( 4) C > 5 8.01 1.72 0.109 > 141. LP ( 2) O 1 /217. RY*( 6) C > 5 5.80 2.28 0.107 > 141. LP ( 2) O 1 /220. RY*( 9) C > 5 463.07 0.50 0.447 > 141. LP ( 2) O 1 /221. RY*( 10) C > 5 4.22 2.44 0.095 > 141. LP ( 2) O 1 /222. RY*( 11) C > 5 5.33 2.12 0.099 > 141. LP ( 2) O 1 /223. RY*( 12) C > 5 28.72 1.47 0.191 > 141. LP ( 2) O 1 /229. RY*( 5) C > 6 0.51 1.41 0.025 > 141. LP ( 2) O 1 /230. RY*( 6) C > 6 2.67 1.34 0.056 > 141. LP ( 2) O 1 /231. RY*( 7) C > 6 1.68 1.42 0.046 > 141. LP ( 2) O 1 /232. RY*( 8) C > 6 0.96 2.02 0.041 > 141. LP ( 2) O 1 /234. RY*( 10) C > 6 4.48 2.55 0.100 > 141. LP ( 2) O 1 /235. RY*( 11) C > 6 8.63 2.07 0.125 > 141. LP ( 2) O 1 /237. RY*( 13) C > 6 20.68 2.75 0.222 > 141. LP ( 2) O 1 /238. RY*( 14) C > 6 3.68 2.56 0.091 > 141. LP ( 2) O 1 /240. RY*( 2) C > 7 0.78 1.27 0.029 > 141. LP ( 2) O 1 /241. RY*( 3) C > 7 0.80 1.51 0.032 > 141. LP ( 2) O 1 /243. RY*( 5) C > 7 1.29 2.27 0.050 > 141. LP ( 2) O 1 /244. RY*( 6) C > 7 2.27 1.64 0.057 > 141. LP ( 2) O 1 /245. RY*( 7) C > 7 4.93 3.02 0.114 > 141. LP ( 2) O 1 /247. RY*( 9) C > 7 11.63 1.05 0.103 > 141. LP ( 2) O 1 /248. RY*( 10) C > 7 222.04 0.62 0.346 > 141. LP ( 2) O 1 /255. RY*( 4) C > 8 0.89 1.78 0.037 > 141. LP ( 2) O 1 /262. RY*( 11) C > 8 2.82 1.84 0.067 > 141. LP ( 2) O 1 /263. RY*( 12) C > 8 5.69 1.06 0.072 > 141. LP ( 2) O 1 /266. RY*( 1) N > 9 128.62 0.13 0.118 > 141. LP ( 2) O 1 /267. RY*( 2) N > 9 122.92 0.41 0.208 > 141. LP ( 2) O 1 /268. RY*( 3) N > 9 0.78 1.53 0.032 > 141. LP ( 2) O 1 /269. RY*( 4) N > 9 0.56 1.95 0.031 > 141. LP ( 2) O 1 /270. RY*( 5) N > 9 2.15 1.41 0.051 > 141. LP ( 2) O 1 /271. RY*( 6) N > 9 9.28 0.91 0.086 > 141. LP ( 2) O 1 /272. RY*( 7) N > 9 0.69 1.58 0.031 > 141. LP ( 2) O 1 /276. RY*( 11) N > 9 0.91 2.02 0.040 > 141. LP ( 2) O 1 /290. RY*( 11) C > 10 3.61 1.60 0.071 > 141. LP ( 2) O 1 /291. RY*( 12) C > 10 3.52 1.51 0.068 > 141. LP ( 2) O 1 /293. RY*( 14) C > 10 49.09 1.74 0.272 > 141. LP ( 2) O 1 /303. RY*( 10) C > 11 3.48 1.66 0.071 > 141. LP ( 2) O 1 /305. RY*( 12) C > 11 1.42 2.25 0.053 > 141. LP ( 2) O 1 /306. RY*( 13) C > 11 1.34 3.26 0.061 > 141. LP ( 2) O 1 /312. RY*( 5) C > 12 0.88 1.01 0.028 > 141. LP ( 2) O 1 /322. RY*( 2) C > 13 0.68 1.13 0.026 > 141. LP ( 2) O 1 /324. RY*( 4) C > 13 0.67 0.91 0.023 > 141. LP ( 2) O 1 /325. RY*( 5) C > 13 13.08 1.59 0.134 > 141. LP ( 2) O 1 /327. RY*( 7) C > 13 1.25 1.29 0.037 > 141. LP ( 2) O 1 /328. RY*( 8) C > 13 1.74 1.99 0.055 > 141. LP ( 2) O 1 /330. RY*( 10) C > 13 919.17 0.06 0.217 > 141. LP ( 2) O 1 /332. RY*( 12) C > 13 6.79 2.08 0.111 > 141. LP ( 2) O 1 /337. RY*( 3) C > 14 1.00 1.21 0.032 > 141. LP ( 2) O 1 /339. RY*( 5) C > 14 0.80 1.44 0.032 > 141. LP ( 2) O 1 /342. RY*( 8) C > 14 0.80 1.29 0.030 > 141. LP ( 2) O 1 /343. RY*( 9) C > 14 0.51 1.96 0.029 > 141. LP ( 2) O 1 /346. RY*( 12) C > 14 43.50 1.17 0.210 > 141. LP ( 2) O 1 /348. RY*( 14) C > 14 1.96 2.76 0.068 > 141. LP ( 2) O 1 /350. RY*( 2) N > 15 0.76 2.00 0.036 > 141. LP ( 2) O 1 /352. RY*( 4) N > 15 0.66 1.90 0.033 > 141. LP ( 2) O 1 /353. RY*( 5) N > 15 6.02 1.27 0.081 > 141. LP ( 2) O 1 /354. RY*( 6) N > 15 2.29 1.25 0.050 > 141. LP ( 2) O 1 /355. RY*( 7) N > 15 5.36 1.33 0.079 > 141. LP ( 2) O 1 /356. RY*( 8) N > 15 1.29 1.32 0.038 > 141. LP ( 2) O 1 /357. RY*( 9) N > 15 2.37 2.29 0.069 > 141. LP ( 2) O 1 /359. RY*( 11) N > 15 105.42 0.43 0.198 > 141. LP ( 2) O 1 /361. RY*( 13) N > 15 1.67 2.30 0.058 > 141. LP ( 2) O 1 /363. RY*( 1) C > 16 10.92 1.26 0.109 > 141. LP ( 2) O 1 /368. RY*( 6) C > 16 13.88 1.10 0.115 > 141. LP ( 2) O 1 /369. RY*( 7) C > 16 6.29 2.00 0.104 > 141. LP ( 2) O 1 /370. RY*( 8) C > 16 4.01 2.00 0.083 > 141. LP ( 2) O 1 /371. RY*( 9) C > 16 35.76 1.66 0.227 > 141. LP ( 2) O 1 /372. RY*( 10) C > 16 1.96 1.66 0.053 > 141. LP ( 2) O 1 /373. RY*( 11) C > 16 2.65 2.75 0.080 > 141. LP ( 2) O 1 /375. RY*( 13) C > 16 20.84 1.31 0.154 > 141. LP ( 2) O 1 /382. RY*( 6) C > 17 0.66 0.98 0.024 > 141. LP ( 2) O 1 /392. RY*( 3) C > 18 0.55 1.26 0.024 > 141. LP ( 2) O 1 /393. RY*( 4) C > 18 0.70 1.21 0.027 > 141. LP ( 2) O 1 /394. RY*( 5) C > 18 0.58 1.77 0.030 > 141. LP ( 2) O 1 /397. RY*( 8) C > 18 6.56 0.91 0.072 > 141. LP ( 2) O 1 /398. RY*( 9) C > 18 6.73 1.75 0.101 > 141. LP ( 2) O 1 /399. RY*( 10) C > 18 5.00 0.66 0.054 > 141. LP ( 2) O 1 /400. RY*( 11) C > 18 0.73 2.18 0.037 > 141. LP ( 2) O 1 /401. RY*( 12) C > 18 2.01 1.99 0.059 > 141. LP ( 2) O 1 /406. RY*( 3) C > 19 0.97 1.43 0.035 > 141. LP ( 2) O 1 /409. RY*( 6) C > 19 4.11 1.32 0.069 > 141. LP ( 2) O 1 /410. RY*( 7) C > 19 0.52 1.95 0.030 > 141. LP ( 2) O 1 /414. RY*( 11) C > 19 0.53 1.92 0.030 > 141. LP ( 2) O 1 /415. RY*( 12) C > 19 2.90 1.22 0.055 > 141. LP ( 2) O 1 /423. RY*( 7) C > 20 0.99 1.74 0.039 > 141. LP ( 2) O 1 /424. RY*( 8) C > 20 1.93 2.10 0.059 > 141. LP ( 2) O 1 /427. RY*( 11) C > 20 10.57 0.51 0.068 > 141. LP ( 2) O 1 /428. RY*( 12) C > 20 1.09 2.45 0.048 > 141. LP ( 2) O 1 /451. RY*( 8) C > 22 0.56 2.26 0.033 > 141. LP ( 2) O 1 /454. RY*( 11) C > 22 0.63 2.82 0.039 > 141. LP ( 2) O 1 /455. RY*( 12) C > 22 2.64 1.45 0.058 > 141. LP ( 2) O 1 /456. RY*( 13) C > 22 1.01 1.78 0.039 > 141. LP ( 2) O 1 /461. RY*( 4) C > 23 34.89 0.53 0.127 > 141. LP ( 2) O 1 /462. RY*( 5) C > 23 3.66 0.98 0.056 > 141. LP ( 2) O 1 /463. RY*( 6) C > 23 0.92 1.03 0.029 > 141. LP ( 2) O 1 /490. RY*( 1) H > 26 10.00 1.18 0.101 > 141. LP ( 2) O 1 /492. RY*( 3) H > 26 1.15 3.30 0.057 > 141. LP ( 2) O 1 /502. RY*( 1) H > 29 7.54 1.12 0.085 > 141. LP ( 2) O 1 /503. RY*( 2) H > 29 9.44 2.68 0.148 > 141. LP ( 2) O 1 /525. RY*( 4) C > 34 0.88 1.39 0.032 > 141. LP ( 2) O 1 /526. RY*( 5) C > 34 6.94 1.44 0.093 > 141. LP ( 2) O 1 /528. RY*( 7) C > 34 5.94 1.34 0.083 > 141. LP ( 2) O 1 /529. RY*( 8) C > 34 1.23 1.21 0.036 > 141. LP ( 2) O 1 /531. RY*( 10) C > 34 0.69 1.55 0.031 > 141. LP ( 2) O 1 /532. RY*( 11) C > 34 0.79 2.57 0.042 > 141. LP ( 2) O 1 /533. RY*( 12) C > 34 4.85 2.05 0.093 > 141. LP ( 2) O 1 /537. RY*( 2) H > 35 0.52 2.61 0.034 > 141. LP ( 2) O 1 /551. RY*( 4) C > 38 0.97 1.36 0.034 > 141. LP ( 2) O 1 /575. RY*( 2) C > 42 15.06 1.18 0.124 > 141. LP ( 2) O 1 /577. RY*( 4) C > 42 1.60 1.19 0.041 > 141. LP ( 2) O 1 /578. RY*( 5) C > 42 5.66 1.08 0.073 > 141. LP ( 2) O 1 /581. RY*( 8) C > 42 2.80 1.12 0.052 > 141. LP ( 2) O 1 /587. RY*( 14) C > 42 0.93 2.13 0.041 > 141. LP ( 2) O 1 /628. RY*( 3) C > 50 3.09 1.11 0.054 > 141. LP ( 2) O 1 /630. RY*( 5) C > 50 7.91 1.91 0.115 > 141. LP ( 2) O 1 /632. RY*( 7) C > 50 62.86 0.70 0.195 > 141. LP ( 2) O 1 /633. RY*( 8) C > 50 0.74 1.35 0.029 > 141. LP ( 2) O 1 /634. RY*( 9) C > 50 1.23 1.22 0.036 > 141. LP ( 2) O 1 /637. RY*( 12) C > 50 1.10 2.21 0.046 > 141. LP ( 2) O 1 /639. RY*( 14) C > 50 128.38 0.57 0.251 > 141. LP ( 2) O 1 /640. RY*( 1) C > 51 1.67 1.44 0.046 > 141. LP ( 2) O 1 /641. RY*( 2) C > 51 2.25 0.64 0.035 > 141. LP ( 2) O 1 /642. RY*( 3) C > 51 2.50 1.11 0.049 > 141. LP ( 2) O 1 /643. RY*( 4) C > 51 0.51 1.18 0.023 > 141. LP ( 2) O 1 /646. RY*( 7) C > 51 3.04 0.78 0.045 > 141. LP ( 2) O 1 /648. RY*( 9) C > 51 4.06 0.88 0.056 > 141. LP ( 2) O 1 /649. RY*( 10) C > 51 1.41 2.37 0.054 > 141. LP ( 2) O 1 /650. RY*( 11) C > 51 0.63 2.58 0.038 > 141. LP ( 2) O 1 /653. RY*( 14) C > 51 1.10 2.30 0.047 > 141. LP ( 2) O 1 /661. RY*( 4) H > 53 0.71 3.33 0.045 > 141. LP ( 2) O 1 /662. RY*( 1) H > 54 5.54 1.10 0.073 > 141. LP ( 2) O 1 /664. RY*( 3) H > 54 0.53 2.74 0.035 > 141. LP ( 2) O 1 /667. RY*( 2) C > 55 1.47 1.15 0.038 > 141. LP ( 2) O 1 /668. RY*( 3) C > 55 2.78 1.17 0.053 > 141. LP ( 2) O 1 /670. RY*( 5) C > 55 1.86 1.21 0.044 > 141. LP ( 2) O 1 /671. RY*( 6) C > 55 4.37 1.34 0.071 > 141. LP ( 2) O 1 /673. RY*( 8) C > 55 0.76 1.16 0.028 > 141. LP ( 2) O 1 /682. RY*( 3) C > 56 1.21 0.82 0.029 > 141. LP ( 2) O 1 /685. RY*( 6) C > 56 1.90 1.55 0.051 > 141. LP ( 2) O 1 /687. RY*( 8) C > 56 1.20 1.33 0.037 > 141. LP ( 2) O 1 /692. RY*( 13) C > 56 4.97 2.42 0.102 > 141. LP ( 2) O 1 /699. RY*( 2) H > 58 0.64 2.55 0.038 > 141. LP ( 2) O 1 /710. RY*( 5) C > 60 0.89 1.85 0.038 > 141. LP ( 2) O 1 /712. RY*( 7) C > 60 4.59 1.36 0.074 > 141. LP ( 2) O 1 /713. RY*( 8) C > 60 0.55 1.95 0.030 > 141. LP ( 2) O 1 /715. RY*( 10) C > 60 1.57 1.18 0.040 > 141. LP ( 2) O 1 /716. RY*( 11) C > 60 2.52 0.94 0.045 > 141. LP ( 2) O 1 /729. RY*( 10) C > 61 0.97 1.48 0.035 > 141. LP ( 2) O 1 /745. RY*( 4) H > 64 4.13 3.32 0.109 > 141. LP ( 2) O 1 /764. RY*( 1) O > 67 2.03 1.27 0.047 > 141. LP ( 2) O 1 /794. RY*( 1) C > 70 3.13 1.24 0.058 > 141. LP ( 2) O 1 /795. RY*( 2) C > 70 3.15 1.13 0.056 > 141. LP ( 2) O 1 /796. RY*( 3) C > 70 0.95 1.28 0.032 > 141. LP ( 2) O 1 /798. RY*( 5) C > 70 136.02 0.41 0.220 > 141. LP ( 2) O 1 /799. RY*( 6) C > 70 1.26 1.83 0.045 > 141. LP ( 2) O 1 /800. RY*( 7) C > 70 5.73 0.47 0.048 > 141. LP ( 2) O 1 /802. RY*( 9) C > 70 82.83 0.72 0.228 > 141. LP ( 2) O 1 /803. RY*( 10) C > 70 1.49 1.41 0.043 > 141. LP ( 2) O 1 /804. RY*( 11) C > 70 55.86 0.94 0.214 > 141. LP ( 2) O 1 /805. RY*( 12) C > 70 7.48 2.18 0.119 > 141. LP ( 2) O 1 /807. RY*( 14) C > 70 4.41 2.09 0.089 > 141. LP ( 2) O 1 /808. RY*( 1) C > 71 2.16 0.99 0.043 > 141. LP ( 2) O 1 /810. RY*( 3) C > 71 0.57 1.01 0.022 > 141. LP ( 2) O 1 /811. RY*( 4) C > 71 41.82 0.63 0.151 > 141. LP ( 2) O 1 /812. RY*( 5) C > 71 15.79 1.32 0.134 > 141. LP ( 2) O 1 /813. RY*( 6) C > 71 2.80 2.04 0.070 > 141. LP ( 2) O 1 /814. RY*( 7) C > 71 3.36 1.67 0.070 > 141. LP ( 2) O 1 /815. RY*( 8) C > 71 2.53 1.11 0.049 > 141. LP ( 2) O 1 /818. RY*( 11) C > 71 24.23 0.02 0.022 > 141. LP ( 2) O 1 /820. RY*( 13) C > 71 19.66 3.29 0.237 > 141. LP ( 2) O 1 /821. RY*( 14) C > 71 4.45 2.07 0.089 > 141. LP ( 2) O 1 /823. RY*( 2) H > 72 2.50 2.27 0.070 > 141. LP ( 2) O 1 /824. RY*( 3) H > 72 0.59 2.52 0.036 > 141. LP ( 2) O 1 /826. RY*( 1) H > 73 1.16 1.07 0.033 > 141. LP ( 2) O 1 /829. RY*( 4) H > 73 0.74 3.27 0.046 > 141. LP ( 2) O 1 /830. RY*( 1) H > 74 2.62 1.10 0.050 > 141. LP ( 2) O 1 /831. RY*( 2) H > 74 3.82 2.37 0.089 > 141. LP ( 2) O 1 /835. RY*( 2) H > 75 6.50 2.06 0.108 > 141. LP ( 2) O 1 /840. RY*( 3) C > 76 0.65 2.25 0.035 > 141. LP ( 2) O 1 /842. RY*( 5) C > 76 0.99 1.11 0.031 > 141. LP ( 2) O 1 /843. RY*( 6) C > 76 6.98 1.51 0.096 > 141. LP ( 2) O 1 /849. RY*( 12) C > 76 77.12 0.33 0.148 > 141. LP ( 2) O 1 /853. RY*( 2) O > 77 27.78 0.74 0.133 > 141. LP ( 2) O 1 /854. RY*( 3) O > 77 13.46 1.27 0.122 > 141. LP ( 2) O 1 /855. RY*( 4) O > 77 7.15 1.85 0.107 > 141. LP ( 2) O 1 /857. RY*( 6) O > 77 0.79 1.94 0.037 > 141. LP ( 2) O 1 /858. RY*( 7) O > 77 1.56 1.88 0.050 > 141. LP ( 2) O 1 /859. RY*( 8) O > 77 1.94 1.66 0.053 > 141. LP ( 2) O 1 /860. RY*( 9) O > 77 144.53 0.59 0.273 > 141. LP ( 2) O 1 /862. RY*( 11) O > 77 5.71 1.83 0.095 > 141. LP ( 2) O 1 /880. RY*( 3) H > 79 16.38 0.28 0.063 > 141. LP ( 2) O 1 /881. RY*( 4) H > 79 40.79 0.17 0.078 > 141. LP ( 2) O 1 /884. BD*( 1) C 2 - N > 3 17.31 0.84 0.110 > 141. LP ( 2) O 1 /885. BD*( 1) C 2 - C > 6 10.03 0.78 0.081 > 141. LP ( 2) O 1 /888. BD*( 1) C 4 - C > 5 13.99 0.66 0.089 > 141. LP ( 2) O 1 /889. BD*( 1) C 4 - C > 7 12.15 0.55 0.076 > 141. LP ( 2) O 1 /891. BD*( 1) C 5 - C > 6 4.89 0.88 0.061 > 141. LP ( 2) O 1 /893. BD*( 1) C 5 - C > 34 7.81 0.68 0.068 > 141. LP ( 2) O 1 /895. BD*( 1) C 7 - C > 8 4.77 0.82 0.058 > 141. LP ( 2) O 1 /899. BD*( 2) C 8 - C > 12 0.91 0.39 0.018 > 141. LP ( 2) O 1 /901. BD*( 1) N 9 - H > 28 2.84 0.66 0.040 > 141. LP ( 2) O 1 /902. BD*( 1) C 10 - C > 11 22.30 0.31 0.077 > 141. LP ( 2) O 1 /904. BD*( 1) C 10 - C > 13 1.51 0.73 0.031 > 141. LP ( 2) O 1 /905. BD*( 1) C 11 - C > 12 3.75 0.79 0.050 > 141. LP ( 2) O 1 /906. BD*( 1) C 11 - C > 60 0.52 0.75 0.018 > 141. LP ( 2) O 1 /907. BD*( 1) C 12 - C > 46 0.60 0.77 0.020 > 141. LP ( 2) O 1 /909. BD*( 1) C 13 - H > 29 2.50 0.75 0.040 > 141. LP ( 2) O 1 /911. BD*( 1) C 14 - N > 15 2.78 0.76 0.043 > 141. LP ( 2) O 1 /912. BD*( 1) C 14 - C > 18 13.71 0.61 0.084 > 141. LP ( 2) O 1 /915. BD*( 1) N 15 - H > 31 2.26 0.82 0.040 > 141. LP ( 2) O 1 /916. BD*( 1) C 16 - C > 17 65.41 0.18 0.101 > 141. LP ( 2) O 1 /919. BD*( 1) C 17 - C > 18 1.92 0.81 0.036 > 141. LP ( 2) O 1 /923. BD*( 2) C 19 - C > 20 0.62 0.40 0.014 > 141. LP ( 2) O 1 /927. BD*( 1) C 21 - C > 22 1.78 0.54 0.029 > 141. LP ( 2) O 1 /932. BD*( 1) C 23 - N > 24 398.75 0.07 0.155 > 141. LP ( 2) O 1 /935. BD*( 1) N 24 - H > 33 8.48 0.86 0.078 > 141. LP ( 2) O 1 /936. BD*( 1) C 34 - H > 35 0.56 0.85 0.020 > 141. LP ( 2) O 1 /939. BD*( 1) C 38 - H > 39 2.51 0.77 0.041 > 141. LP ( 2) O 1 /944. BD*( 1) C 42 - H > 45 34.31 0.58 0.131 > 141. LP ( 2) O 1 /948. BD*( 1) C 50 - C > 51 118.34 0.52 0.231 > 141. LP ( 2) O 1 /951. BD*( 1) C 51 - H > 53 29.77 0.28 0.085 > 141. LP ( 2) O 1 /952. BD*( 1) C 51 - H > 54 1.28 0.84 0.030 > 141. LP ( 2) O 1 /953. BD*( 1) C 55 - C > 56 2.96 0.97 0.050 > 141. LP ( 2) O 1 /955. BD*( 1) C 55 - H > 57 8.61 0.27 0.045 > 141. LP ( 2) O 1 /959. BD*( 1) C 60 - H > 62 1.49 0.77 0.031 > 141. LP ( 2) O 1 /962. BD*( 1) C 61 - H > 65 1.34 0.73 0.029 > 141. LP ( 2) O 1 /971. BD*( 1) C 71 - H > 74 4.08 2.68 0.097 > 141. LP ( 2) O 1 /973. BD*( 1) C 71 - C > 76 117.93 0.56 0.236 > 141. LP ( 2) O 1 /975. BD*( 2) C 76 - O > 77 1.81 3.00 0.068 > 141. LP ( 2) O 1 /976. BD*( 1) C 76 - O > 78 15.69 2.42 0.178 > ----------------------- Oh, why you're doing geometry optimization with nbo (usually it's with NBODel)? That's quite odd. -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5301 FFSC E-Mail: yves.wang:duke.edu Mail: Box 90317, Chemistry Department From owner-chemistry@ccl.net Mon Sep 28 15:01:01 2009 From: "San fabian Emilio sanfa _ ua.es" To: CCL Subject: CCL:G: Mulliken analysis of PUHF wavefunctions Message-Id: <-40369-090928125849-17233-iM9bJ+Tcx8fz3SgFPJj/4A,server.ccl.net> X-Original-From: "San fabian Emilio" Date: Mon, 28 Sep 2009 12:58:45 -0400 Sent to CCL by: "San fabian Emilio" [sanfa|ua.es] Does someone know like to obtain PUHF wavefunctions and their Mulliken population analysis? The Gaussian gives the projected value, but is it possible to obtain Mulliken's analysis for the projected solution? From owner-chemistry@ccl.net Mon Sep 28 15:56:01 2009 From: "Sengen Sun sengensun]*[yahoo.com" To: CCL Subject: CCL: Who is the best philosopher(s) of science now? Message-Id: <-40370-090928155134-13448-cOBquQuQpXRLm9QpGhPTDQ:_:server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 28 Sep 2009 12:51:21 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun : yahoo.com] > >=A0=20 > If bias is tolerated, as I am French and you are Canadian I > will suggest Hubert Reeves...=20 >=A0 VL >=20 >> =A0=20 Reeves is indeed one of my favorite philosophers and greatest scientists. B= ut I am critical. Some of his quotes in the following paragraph should be i= nteresting to computational scientists: . http://science.ca/scientists/scientistprofile.php?pID=3D213&pg=3D2 . "You always need to start with an observation," says Reeves. "Mathematics a= lone can do nothing about knowing the real world. It cannot even tell you w= hat is the number of dimensions you feel." First comes the observation, he = says, then the theory. Ultimately, the theory allows us to do calculations = that lead to more observations that confirm or improve the theory . "Mathematics alone can do nothing about knowing the real world?" This quote= contradicts what I said in my ppt slides archived in CCL: http://ccl.net/cca/documents/ConcertedCycloadditons_2/ . I "Demonstrated solid examples that computational chemistry is useful in the understanding of chemical phenomena that=20 cannot be understood otherwise." (Page 24 in my slides)=20 . In 1998, after I played the puzzles of concerted cycloadditions for about 1= 7-18 years, I discovered by computations that in many cycloadditions, one o= f the reactants force the other to change its polarity during collision, fo= rming cycloadduct of "weird" regioselectivity. The "weird" regioselectivity= had puzzled and stimulated 2-3 generations of the world-best chemists. My = computational results have been rejected by many journals and remain unpubl= ishable . Polanyi would say: "either it's no good or it's too new....=A0 You're going= to be tested when you suggest anything new" . One of my paper referees said: "you cannot make such a groundless claim wit= hout experimental evidence." My answer to the referee is: "Why has Hoffmann= published many hypothetical molecules then?". I was then rejected without = any further information: "I am sorry we cannot accept your paper. I hope yo= u can understand" . I am actually very exhausted in this struggling. The suggestions I got befo= re from this list were to consult Houk, Hoffmann, Bader, Polanyi... But I d= eclined these choices as I want to be myself . I am seeking any open suggestions about a scientific experiment that can be= possibly used to prove the polarity reversal of a molecule caused by molec= ular collisions . Thanks to every one for attention. Sengen =0A=0A=0A From owner-chemistry@ccl.net Mon Sep 28 16:31:00 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982:-:yahoo.com" To: CCL Subject: CCL:G: error: Missing atomic parameters + ONIOM Message-Id: <-40371-090928161818-26744-/2fWIdriysETdkT48QFDMw##server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-1700921953-1254165783=:59352" Date: Mon, 28 Sep 2009 12:23:03 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982%yahoo.com] --0-1700921953-1254165783=:59352 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Mord These errors are returned to missing parameters for Mg2+ ion. You should su= pport all bond length, angle and torsion angle parameters for Mg2+ ion, usi= ng "softfirst" keyword in your route section. For more information on this = keyword, you should have a look on Gaussian website under "molecular mechan= ics methods" section.=20 http://www.gaussian.com/g_tech/g_ur/k_mm.htm How to get these missing parameters, you have to consulate literatures. If = you have a force filed fitting program, in cooperation with QM software, yo= u can generate them. But, it is a hard work. To check which parameters are exactly missing, use parmchk program (shipped= with AMBER). NOTE: Not only Mg2+ ion parameters are missing, but also there are a number= of parameters related to other atoms are missing. As simple solution for t= hese other missing parameters, you can take them from GAFF force filed or l= iterature. Sincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. =20 Home Address Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt. Contact Information Email: m.ibrahim.##.compchem.net Email: m.ibrahim1982.##.yahoo.com Website: www.compchem.net Fax No.: +20862342601 --- On Mon, 9/28/09, Morad El-Hendawy m80elhendawy-.-yahoo.com wrote: > From: Morad El-Hendawy m80elhendawy-.-yahoo.com Subject: CCL:G: error: Missing atomic parameters + ONIOM To: "Ibrahim, Mahmoud A. A. " Date: Monday, September 28, 2009, 2:41 PM Sent to CCL by: "Morad=A0 El-Hendawy" [m80elhendawy,+,yahoo.com] Dear CCLers I am working on the active center of an enzyme including Mg+2 cation by doi= ng calculation using ONIOM implemented in Gaussian 03. I faced this error: = "Missing atomic parameters for atom=A0=A0=A0360 IAtTyp=3D=A0 =A0 20000000".= This atom is Mg. I did not found atom type for this atom in AMBER95 force = field but in AMBER94 its atom type is "MG". I added MG as atom type but I f= ound a new error: Bondstretch undefined between atoms=A0 116=A0 117 Bondstretch undefined between atoms=A0 116=A0 118 Bondstretch undefined between atoms=A0 118=A0 120 Bondstretch undefined between atoms=A0 120=A0 122 Bondstretch undefined between atoms=A0 139=A0 141 Bondstretch undefined between atoms=A0 141=A0 142 Bondstretch undefined between atoms=A0 141=A0 145 Bondstretch undefined between atoms=A0 157=A0 158 Bondstretch undefined between atoms=A0 157=A0 159 Bondstretch undefined between atoms=A0 159=A0 161 Bondstretch undefined between atoms=A0 161=A0 163 Bondstretch undefined between atoms=A0 174=A0 175 Bondstretch undefined between atoms=A0 174=A0 176 Bondstretch undefined between atoms=A0 176=A0 178 Bondstretch undefined between atoms=A0 178=A0 180 Bondstretch undefined between atoms=A0 358=A0 360 Angle bend undefined between atoms=A0 111=A0 113=A0 117 Angle bend undefined between atoms=A0 113=A0 117=A0 116 Angle bend undefined between atoms=A0 116=A0 117=A0 122 Angle bend undefined between atoms=A0 116=A0 118=A0 119 Angle bend undefined between atoms=A0 116=A0 118=A0 120 Angle bend undefined between atoms=A0 117=A0 122=A0 120 Angle bend undefined between atoms=A0 117=A0 116=A0 118 Angle bend undefined between atoms=A0 118=A0 120=A0 121 Angle bend undefined between atoms=A0 118=A0 120=A0 122 Angle bend undefined between atoms=A0 119=A0 118=A0 120 Angle bend undefined between atoms=A0 120=A0 122=A0 123 Angle bend undefined between atoms=A0 121=A0 120=A0 122 Angle bend undefined between atoms=A0 136=A0 139=A0 141 Angle bend undefined between atoms=A0 139=A0 141=A0 142 Angle bend undefined between atoms=A0 139=A0 141=A0 145 Angle bend undefined between atoms=A0 140=A0 139=A0 141 Angle bend undefined between atoms=A0 141=A0 142=A0 143 Angle bend undefined between atoms=A0 141=A0 142=A0 144 Angle bend undefined between atoms=A0 141=A0 145=A0 146 Angle bend undefined between atoms=A0 141=A0 145=A0 147 Angle bend undefined between atoms=A0 142=A0 141=A0 145 Angle bend undefined between atoms=A0 152=A0 154=A0 158 Angle bend undefined between atoms=A0 154=A0 158=A0 157 Angle bend undefined between atoms=A0 157=A0 158=A0 163 Angle bend undefined between atoms=A0 157=A0 159=A0 160 Angle bend undefined between atoms=A0 157=A0 159=A0 161 Angle bend undefined between atoms=A0 158=A0 163=A0 161 Angle bend undefined between atoms=A0 158=A0 157=A0 159 Angle bend undefined between atoms=A0 159=A0 161=A0 162 Angle bend undefined between atoms=A0 159=A0 161=A0 163 Angle bend undefined between atoms=A0 160=A0 159=A0 161 Angle bend undefined between atoms=A0 161=A0 163=A0 164 Angle bend undefined between atoms=A0 162=A0 161=A0 163 Angle bend undefined between atoms=A0 169=A0 171=A0 175 Angle bend undefined between atoms=A0 171=A0 175=A0 174 Angle bend undefined between atoms=A0 174=A0 175=A0 180 Angle bend undefined between atoms=A0 174=A0 176=A0 177 Angle bend undefined between atoms=A0 174=A0 176=A0 178 Angle bend undefined between atoms=A0 175=A0 180=A0 178 Angle bend undefined between atoms=A0 175=A0 174=A0 176 Angle bend undefined between atoms=A0 176=A0 178=A0 179 Angle bend undefined between atoms=A0 176=A0 178=A0 180 Angle bend undefined between atoms=A0 177=A0 176=A0 178 Angle bend undefined between atoms=A0 178=A0 180=A0 181 Angle bend undefined between atoms=A0 179=A0 178=A0 180 Angle bend undefined between atoms=A0 336=A0 337=A0 338 Angle bend undefined between atoms=A0 337=A0 338=A0 347 Angle bend undefined between atoms=A0 337=A0 336=A0 345 Angle bend undefined between atoms=A0 345=A0 358=A0 360 MM function not complete Error termination via Lnk1e in C:\G03W\l101.exe at Mon Sep 28 14:35:57 200= 9. Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 3.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0 =A0 7 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1 I would wonder if anyone of CCLers solve this problem. Best regards Morad El-Hendawy Ireland -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1700921953-1254165783=:59352 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Mord
These errors are returned to mis= sing parameters for Mg2+ ion. You should support all bond length, angle and= torsion angle parameters for Mg2+ ion, using "softfirst" keyword in your r= oute section. For more information on this keyword, you should have a look = on Gaussian website under "molecular mechanics methods" section.
http:/= /www.gaussian.com/g_tech/g_ur/k_mm.htm
How to get these missing paramete= rs, you have to consulate literatures. If you have a force filed fitting pr= ogram, in cooperation with QM software, you can generate them.= But, it is a hard work.
To check which parameters are exactly missing, = use parmchk program (shipped with AMBER).
NOTE: Not only Mg2+ ion parame= ters are missing, but also there are a number of parameters related to othe= r atoms are missing. As simple solution for these other missing parameters, you can take them from GAFF force filed or literature.
Sincerely;
M.= Ibrahim

Mahmoud A. A. Ibrahim
C= urrent Address
School of Chemistry, University of Manchester,
Oxford Road, M= anchester, M13 9PL, United Kingdom.

Home Address
Chemistry Department, Faculty of Science,
Minia University,
Minia 61519,Egypt.

Contact Information
Email: m.ibrahim.##.compchem.net
Email: m.ibrahim1982.##.yahoo.com
Website: www.c= ompchem.net
Fax No.: +20862342601


--- = On Mon, 9/28/09, Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-= chemistry.##.ccl.net> wrote:

From: = Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemistry.##.ccl.net>Subject: CCL:G: error: Missing atomic parameters + ONIOM
To: "Ibrahim,= Mahmoud A. A. " <m.ibrahim1982.##.yahoo.com>
Date: Monday, S= eptember 28, 2009, 2:41 PM


Sent to CCL = by: "Morad  El-Hendawy" [m80elhendawy,+,yahoo.com]
Dear CCLers
I= am working on the active center of an enzyme including Mg+2 cation by doin= g calculation using ONIOM implemented in Gaussian 03. I faced this error: "= Missing atomic parameters for atom   360 IAtTyp=3D    20000000". This atom is Mg. I did not found atom type for this atom= in AMBER95 force field but in AMBER94 its atom type is "MG". I added MG as= atom type but I found a new error:

Bondstretch undefined between a= toms  116  117
Bondstretch undefined between atoms  116&= nbsp; 118
Bondstretch undefined between atoms  118  120
B= ondstretch undefined between atoms  120  122
Bondstretch unde= fined between atoms  139  141
Bondstretch undefined between a= toms  141  142
Bondstretch undefined between atoms  141&= nbsp; 145
Bondstretch undefined between atoms  157  158
B= ondstretch undefined between atoms  157  159
Bondstretch unde= fined between atoms  159  161
Bondstretch undefined between a= toms  161  163
Bondstretch undefined between atoms  174&= nbsp; 175
Bondstretch undefined between atoms  174  176
Bondstretch undefined between atoms  176  178
Bondst= retch undefined between atoms  178  180
Bondstretch undefined= between atoms  358  360
Angle bend undefined between atoms&n= bsp; 111  113  117
Angle bend undefined between atoms  1= 13  117  116
Angle bend undefined between atoms  116&nbs= p; 117  122
Angle bend undefined between atoms  116  118=   119
Angle bend undefined between atoms  116  118 = 120
Angle bend undefined between atoms  117  122  120 Angle bend undefined between atoms  117  116  118
Ang= le bend undefined between atoms  118  120  121
Angle ben= d undefined between atoms  118  120  122
Angle bend unde= fined between atoms  119  118  120
Angle bend undefined = between atoms  120  122  123
Angle bend undefined between atoms  121  120  122
Angle bend undefined betwe= en atoms  136  139  141
Angle bend undefined between ato= ms  139  141  142
Angle bend undefined between atoms&nbs= p; 139  141  145
Angle bend undefined between atoms  140=   139  141
Angle bend undefined between atoms  141 = 142  143
Angle bend undefined between atoms  141  142&n= bsp; 144
Angle bend undefined between atoms  141  145  1= 46
Angle bend undefined between atoms  141  145  147
= Angle bend undefined between atoms  142  141  145
Angle= bend undefined between atoms  152  154  158
Angle bend = undefined between atoms  154  158  157
Angle bend undefi= ned between atoms  157  158  163
Angle bend undefined be= tween atoms  157  159  160
Angle bend undefined between atoms  157  159  161
Angle bend undefined betwe= en atoms  158  163  161
Angle bend undefined between ato= ms  158  157  159
Angle bend undefined between atoms&nbs= p; 159  161  162
Angle bend undefined between atoms  159=   161  163
Angle bend undefined between atoms  160 = 159  161
Angle bend undefined between atoms  161  163&n= bsp; 164
Angle bend undefined between atoms  162  161  1= 63
Angle bend undefined between atoms  169  171  175
= Angle bend undefined between atoms  171  175  174
Angle= bend undefined between atoms  174  175  180
Angle bend = undefined between atoms  174  176  177
Angle bend undefi= ned between atoms  174  176  178
Angle bend undefined be= tween atoms  175  180  178
Angle bend undefined between atoms  175  174  176
Angle bend undefined betwe= en atoms  176  178  179
Angle bend undefined between ato= ms  176  178  180
Angle bend undefined between atoms&nbs= p; 177  176  178
Angle bend undefined between atoms  178=   180  181
Angle bend undefined between atoms  179 = 178  180
Angle bend undefined between atoms  336  337&n= bsp; 338
Angle bend undefined between atoms  337  338  3= 47
Angle bend undefined between atoms  337  336  345
= Angle bend undefined between atoms  345  358  360
MM fu= nction not complete
Error termination via Lnk1e in C:\G03W\l101.exe at = Mon Sep 28 14:35:57 2009.
Job cpu time:  0 days  0 hours = ; 0 minutes  3.0 seconds.
File lengths (MBytes):  RWF=3D = ;     7 Int=3D      0 D2E=3D      0 Chk=3D      1 Scr=3D      1

I would= wonder if anyone of CCLers solve this problem.
Best regards
Morad El= -Hendawy
Ireland



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=0A=0A --0-1700921953-1254165783=:59352-- From owner-chemistry@ccl.net Mon Sep 28 18:43:00 2009 From: "Joy Ku joyku{:}stanford.edu" To: CCL Subject: CCL: New Version of OpenMM Zephyr for GUI-Based MD Simulations Available Message-Id: <-40372-090928165919-25344-K0H6fmH09svLzZmAjboa7w ~~ server.ccl.net> X-Original-From: "Joy Ku" Date: Mon, 28 Sep 2009 16:59:15 -0400 Sent to CCL by: "Joy Ku" [joyku%a%stanford.edu] With version 0.9.2, OpenMM Zephyr makes it even easier to run molecular dynamics simulations. OpenMM Zephyr is a freely available molecular simulation application with an easy-to-use graphical user interface and GPU-acceleration capabilities on both NVIDIA and ATI GPUs. Built on GROMACS, this latest version of OpenMM Zephyr has automated many of the steps for converting PDB molecule files into the AMBER96 format required. OpenMM Zephyr runs on Windows, Mac OSX, and Linux (32-bit, and with this release, also 64-bit). It can be freely downloaded from http://simtk.org/home/zephyr.