Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63996/Gau-8755.inp -scrdir=/home/scan-user-1/run/63996/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729255.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------- N(CH3)3(CH2CN) MO ----------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.48588 0.19643 0.02223 C -0.02474 0.91638 -1.22483 H -0.40314 1.93881 -1.20583 H 1.06478 0.92334 -1.23615 H -0.40272 0.38869 -2.10089 C 0.03724 0.91945 1.24553 H -0.34015 1.9425 1.23787 H -0.3036 0.39761 2.13927 H 1.12606 0.92156 1.20218 C 0.03742 -1.22448 0.00853 H -0.30615 -1.73802 0.90605 H -0.33712 -1.72944 -0.88242 H 1.12624 -1.18718 -0.0117 C -2.01165 0.19436 0.02683 H -2.34788 -0.30364 -0.88691 H -2.34686 1.23502 0.0024 C -2.54819 -0.4849 1.20246 N -2.95254 -1.02895 2.14332 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.485879 0.196431 0.022231 2 6 0 -0.024745 0.916383 -1.224833 3 1 0 -0.403142 1.938811 -1.205828 4 1 0 1.064775 0.923336 -1.236146 5 1 0 -0.402719 0.388692 -2.100888 6 6 0 0.037245 0.919453 1.245532 7 1 0 -0.340154 1.942498 1.237867 8 1 0 -0.303605 0.397610 2.139266 9 1 0 1.126060 0.921558 1.202180 10 6 0 0.037424 -1.224481 0.008534 11 1 0 -0.306154 -1.738017 0.906052 12 1 0 -0.337123 -1.729440 -0.882420 13 1 0 1.126244 -1.187181 -0.011695 14 6 0 -2.011646 0.194360 0.026832 15 1 0 -2.347884 -0.303641 -0.886909 16 1 0 -2.346863 1.235017 0.002403 17 6 0 -2.548193 -0.484900 1.202455 18 7 0 -2.952543 -1.028948 2.143321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512000 0.000000 3 H 2.133275 1.090369 0.000000 4 H 2.125190 1.089601 1.785186 0.000000 5 H 2.133427 1.090318 1.789972 1.785263 0.000000 6 C 1.514228 2.471145 2.691133 2.685993 3.416694 7 H 2.132547 2.686501 2.444509 3.022127 3.683138 8 H 2.134371 3.415268 3.684408 3.679981 4.241322 9 H 2.125191 2.686033 3.028492 2.439096 3.678501 10 C 1.514273 2.471509 3.416898 2.686596 2.691786 11 H 2.134369 3.415509 4.241286 3.681204 3.684278 12 H 2.132956 2.686113 3.683072 3.021203 2.444474 13 H 2.124729 2.687277 3.679239 2.440767 3.030814 14 C 1.525775 2.456778 2.673920 3.404539 2.674621 15 H 2.131588 2.645681 2.985352 3.643307 2.395148 16 H 2.131270 2.645726 2.394410 3.642859 2.986602 17 C 2.471898 3.771354 4.034284 4.580769 4.034637 18 N 3.476350 4.868344 5.150130 5.600987 5.150205 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.089615 1.789004 0.000000 9 H 1.089680 1.787002 1.787902 0.000000 10 C 2.475200 3.418125 2.699537 2.686150 0.000000 11 H 2.700984 3.695598 2.466116 3.035172 1.089635 12 H 3.418328 4.240136 3.695409 3.676173 1.090444 13 H 2.684110 3.675135 3.030291 2.433161 1.089646 14 C 2.491775 2.704899 2.724169 3.428624 2.492415 15 H 3.425215 3.686569 3.718678 4.234819 2.709143 16 H 2.707197 2.460443 3.072839 3.687671 3.425491 17 C 2.942541 3.281608 2.587395 3.934242 2.942421 18 N 3.679826 4.058807 3.008647 4.617924 3.679056 11 12 13 14 15 11 H 0.000000 12 H 1.788760 0.000000 13 H 1.788139 1.787078 0.000000 14 C 2.723199 2.707725 3.428774 0.000000 15 H 3.072589 2.464971 3.690014 1.093610 0.000000 16 H 3.717527 3.689170 4.234349 1.093588 1.777174 17 C 2.585517 3.283963 3.933045 1.459920 2.106756 18 N 3.006159 4.060323 4.615803 2.619408 3.173953 16 17 18 16 H 0.000000 17 C 2.106839 0.000000 18 N 3.174258 1.159619 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666683 -0.018482 -0.000098 2 6 0 1.974614 0.740089 -0.005422 3 1 0 2.026043 1.366771 0.885381 4 1 0 2.791540 0.019092 -0.000430 5 1 0 2.026065 1.354674 -0.904550 6 6 0 0.586732 -0.878749 1.243459 7 1 0 0.654600 -0.235463 2.121347 8 1 0 -0.360284 -1.417653 1.242157 9 1 0 1.420119 -1.580628 1.228101 10 6 0 0.585917 -0.895809 -1.231682 11 1 0 -0.362533 -1.432172 -1.223915 12 1 0 0.656192 -0.265445 -2.118682 13 1 0 1.417686 -1.599213 -1.204988 14 6 0 -0.468241 1.001274 -0.006137 15 1 0 -0.353984 1.623120 -0.898457 16 1 0 -0.353443 1.633606 0.878685 17 6 0 -1.776950 0.354257 -0.002033 18 7 0 -2.805888 -0.180526 0.000989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4752498 1.7562258 1.7394166 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8877904966 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393769275 A.U. after 14 cycles Convg = 0.3080D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66833 -14.51512 -10.47136 -10.42989 -10.42459 Alpha occ. eigenvalues -- -10.42457 -10.40305 -1.21463 -1.07871 -0.97237 Alpha occ. eigenvalues -- -0.94003 -0.93733 -0.83537 -0.74402 -0.72365 Alpha occ. eigenvalues -- -0.71780 -0.66911 -0.65214 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60046 -0.59338 -0.59178 -0.59112 -0.52551 Alpha occ. eigenvalues -- -0.50889 -0.50043 Alpha virt. eigenvalues -- -0.18176 -0.14118 -0.12378 -0.08307 -0.07818 Alpha virt. eigenvalues -- -0.07117 -0.06119 -0.04146 -0.03698 -0.03561 Alpha virt. eigenvalues -- -0.02094 -0.02032 -0.01666 0.00401 0.01317 Alpha virt. eigenvalues -- 0.02381 0.03358 0.03898 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27948 0.28837 0.29385 0.34984 0.36064 Alpha virt. eigenvalues -- 0.39366 0.41887 0.44266 0.47133 0.49049 Alpha virt. eigenvalues -- 0.52001 0.52635 0.54748 0.57864 0.58823 Alpha virt. eigenvalues -- 0.60947 0.61914 0.63643 0.64201 0.66901 Alpha virt. eigenvalues -- 0.68204 0.68241 0.69539 0.71479 0.72658 Alpha virt. eigenvalues -- 0.73283 0.74513 0.77622 0.77822 0.80146 Alpha virt. eigenvalues -- 0.81857 0.82385 0.99772 1.02749 1.09794 Alpha virt. eigenvalues -- 1.24647 1.25275 1.26117 1.26317 1.29053 Alpha virt. eigenvalues -- 1.30675 1.34488 1.37098 1.45171 1.52351 Alpha virt. eigenvalues -- 1.55041 1.60018 1.60918 1.61357 1.63369 Alpha virt. eigenvalues -- 1.65734 1.66689 1.68692 1.68951 1.76403 Alpha virt. eigenvalues -- 1.77188 1.81548 1.81995 1.82649 1.83823 Alpha virt. eigenvalues -- 1.86017 1.86806 1.89069 1.89088 1.90510 Alpha virt. eigenvalues -- 1.90884 1.92017 1.94659 1.97177 2.07531 Alpha virt. eigenvalues -- 2.10282 2.11242 2.16831 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31465 2.38784 2.40792 2.43286 2.43647 Alpha virt. eigenvalues -- 2.45514 2.46545 2.47905 2.49420 2.53362 Alpha virt. eigenvalues -- 2.61619 2.65556 2.67045 2.67450 2.71134 Alpha virt. eigenvalues -- 2.71232 2.73170 2.76837 2.80013 2.94406 Alpha virt. eigenvalues -- 2.99818 3.03144 3.03364 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21979 3.22352 3.23274 3.29893 Alpha virt. eigenvalues -- 3.31084 3.90470 3.97311 4.09728 4.30675 Alpha virt. eigenvalues -- 4.32273 4.33550 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66833 -14.51512 -10.47136 -10.42989 -10.42459 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00002 2 2S 0.03465 0.00002 0.00001 0.00025 0.00015 3 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 4 2PY 0.00007 0.00001 -0.00002 0.00003 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00035 7 3PX 0.00004 0.00001 -0.00077 0.00050 -0.00002 8 3PY -0.00018 0.00008 0.00123 0.00027 -0.00019 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00044 10 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00002 11 4YY -0.00834 0.00001 -0.00026 -0.00010 -0.00007 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00017 13 4XY 0.00000 -0.00001 0.00020 -0.00022 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 16 2 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00049 17 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00022 18 2PX -0.00024 0.00000 0.00007 -0.00083 0.00001 19 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 21 3S -0.00008 -0.00002 0.00035 -0.01614 0.00094 22 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00015 23 3PY 0.00004 0.00001 0.00051 0.00048 -0.00050 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00145 25 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00007 26 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00005 27 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00006 28 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 32 2S -0.00004 0.00000 -0.00039 0.00250 -0.00061 33 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 34 3PY 0.00003 0.00000 -0.00002 0.00009 0.00006 35 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00005 36 4 H 1S -0.00002 0.00000 0.00003 -0.00007 -0.00009 37 2S -0.00003 0.00001 0.00016 0.00227 -0.00025 38 3PX 0.00006 0.00000 -0.00001 0.00008 0.00001 39 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 41 5 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00010 42 2S -0.00004 0.00000 -0.00039 0.00250 0.00068 43 3PX 0.00004 0.00000 0.00003 -0.00007 0.00001 44 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00003 45 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00000 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.93327 47 2S -0.00003 -0.00002 -0.00046 -0.00045 0.04701 48 2PX 0.00002 0.00000 0.00008 -0.00012 0.00007 49 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00050 50 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00074 51 3S -0.00024 0.00011 0.00171 0.00150 -0.01525 52 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00004 53 3PY -0.00003 0.00003 0.00119 0.00095 -0.00042 54 3PZ 0.00008 -0.00002 -0.00021 -0.00015 0.00137 55 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00824 56 4YY 0.00010 -0.00001 -0.00008 -0.00006 -0.00828 57 4ZZ 0.00019 -0.00001 -0.00011 -0.00011 -0.00839 58 4XY 0.00001 0.00000 -0.00009 0.00007 -0.00001 59 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00001 60 4YZ -0.00014 0.00000 -0.00006 -0.00006 0.00007 61 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 62 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00212 63 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 64 3PY -0.00002 0.00000 -0.00005 -0.00004 0.00015 65 3PZ 0.00005 0.00000 0.00002 0.00002 0.00010 66 8 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00001 67 2S -0.00001 -0.00004 -0.00036 0.00076 0.00252 68 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00013 69 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 70 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00008 71 9 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00001 72 2S -0.00003 0.00001 0.00063 -0.00039 0.00249 73 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00013 74 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 75 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00008 76 10 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.33931 77 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.01741 78 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00003 79 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00012 80 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00036 81 3S -0.00024 0.00011 0.00170 0.00149 0.00678 82 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00005 83 3PY -0.00003 0.00003 0.00119 0.00095 -0.00044 84 3PZ -0.00008 0.00002 0.00019 0.00014 0.00150 85 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00288 86 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00288 87 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00307 88 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 89 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 90 4YZ 0.00015 0.00000 0.00006 0.00005 0.00001 91 11 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00010 92 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00134 93 3PX -0.00002 -0.00001 0.00007 0.00003 0.00003 94 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 95 3PZ -0.00004 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0.488242 -0.022232 -0.003014 5 H -0.028725 0.389367 -0.023096 -0.022232 0.495898 0.003734 6 C 0.229749 -0.043472 -0.002921 -0.003014 0.003734 4.953072 7 H -0.029758 -0.002724 0.003101 -0.000377 0.000010 0.388586 8 H -0.027970 0.003513 0.000025 -0.000007 -0.000173 0.387910 9 H -0.028124 -0.002940 -0.000406 0.002968 0.000033 0.389960 10 C 0.229746 -0.043432 0.003733 -0.003000 -0.002927 -0.044212 11 H -0.027968 0.003510 -0.000173 -0.000007 0.000025 -0.002691 12 H -0.029715 -0.002722 0.000011 -0.000378 0.003103 0.003658 13 H -0.028162 -0.002934 0.000032 0.002960 -0.000403 -0.003272 14 C 0.221325 -0.045911 -0.003098 0.003614 -0.003094 -0.042329 15 H -0.031039 -0.002256 -0.000473 -0.000017 0.003460 0.003583 16 H -0.031057 -0.002262 0.003464 -0.000017 -0.000472 -0.002945 17 C -0.037594 0.004188 0.000127 -0.000216 0.000125 -0.005705 18 N -0.001095 -0.000043 0.000001 0.000000 0.000001 -0.001568 7 8 9 10 11 12 1 N -0.029758 -0.027970 -0.028124 0.229746 -0.027968 -0.029715 2 C -0.002724 0.003513 -0.002940 -0.043432 0.003510 -0.002722 3 H 0.003101 0.000025 -0.000406 0.003733 -0.000173 0.000011 4 H -0.000377 -0.000007 0.002968 -0.003000 -0.000007 -0.000378 5 H 0.000010 -0.000173 0.000033 -0.002927 0.000025 0.003103 6 C 0.388586 0.387910 0.389960 -0.044212 -0.002691 0.003658 7 H 0.497787 -0.021632 -0.022780 0.003661 0.000029 -0.000188 8 H -0.021632 0.469192 -0.020537 -0.002679 0.002666 0.000030 9 H -0.022780 -0.020537 0.490747 -0.003281 -0.000360 0.000029 10 C 0.003661 -0.002679 -0.003281 4.953005 0.387875 0.388582 11 H 0.000029 0.002666 -0.000360 0.387875 0.469169 -0.021655 12 H -0.000188 0.000030 0.000029 0.388582 -0.021655 0.497709 13 H 0.000031 -0.000366 0.003265 0.389964 -0.020511 -0.022777 14 C -0.001298 -0.006111 0.003874 -0.042316 -0.006121 -0.001292 15 H 0.000017 0.000101 -0.000144 -0.002916 -0.000256 0.003110 16 H 0.003133 -0.000256 -0.000046 0.003579 0.000103 0.000015 17 C -0.001215 0.009642 0.000177 -0.005711 0.009687 -0.001201 18 N -0.000020 0.002209 0.000025 -0.001580 0.002227 -0.000019 13 14 15 16 17 18 1 N -0.028162 0.221325 -0.031039 -0.031057 -0.037594 -0.001095 2 C -0.002934 -0.045911 -0.002256 -0.002262 0.004188 -0.000043 3 H 0.000032 -0.003098 -0.000473 0.003464 0.000127 0.000001 4 H 0.002960 0.003614 -0.000017 -0.000017 -0.000216 0.000000 5 H -0.000403 -0.003094 0.003460 -0.000472 0.000125 0.000001 6 C -0.003272 -0.042329 0.003583 -0.002945 -0.005705 -0.001568 7 H 0.000031 -0.001298 0.000017 0.003133 -0.001215 -0.000020 8 H -0.000366 -0.006111 0.000101 -0.000256 0.009642 0.002209 9 H 0.003265 0.003874 -0.000144 -0.000046 0.000177 0.000025 10 C 0.389964 -0.042316 -0.002916 0.003579 -0.005711 -0.001580 11 H -0.020511 -0.006121 -0.000256 0.000103 0.009687 0.002227 12 H -0.022777 -0.001292 0.003110 0.000015 -0.001201 -0.000019 13 H 0.490778 0.003876 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003876 5.056663 0.386250 0.386227 0.258754 -0.080201 15 H -0.000047 0.386250 0.471691 -0.020963 -0.029254 -0.000377 16 H -0.000144 0.386227 -0.020963 0.471758 -0.029228 -0.000372 17 C 0.000176 0.258754 -0.029254 -0.029228 4.680611 0.792492 18 N 0.000025 -0.080201 -0.000377 -0.000372 0.792492 6.682717 Mulliken atomic charges: 1 1 N -0.411214 2 C -0.194272 3 H 0.185315 4 H 0.189819 5 H 0.185365 6 C -0.208123 7 H 0.183636 8 H 0.204443 9 H 0.187541 10 C -0.208092 11 H 0.204451 12 H 0.183698 13 H 0.187510 14 C -0.088814 15 H 0.219531 16 H 0.219484 17 C 0.354143 18 N -0.394421 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411214 2 C 0.366227 6 C 0.367497 10 C 0.367568 14 C 0.350200 17 C 0.354143 18 N -0.394421 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.3084 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6773 Y= 1.0093 Z= -0.0062 Tot= 5.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9056 YY= -33.6679 ZZ= -34.6159 XY= -1.8513 XZ= 0.0119 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5092 YY= 2.7286 ZZ= 1.7806 XY= -1.8513 XZ= 0.0119 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0691 YYY= 1.2357 ZZZ= 0.0147 XYY= 5.5375 XXY= 5.1513 XXZ= -0.0311 XZZ= 5.7477 YZZ= -1.0029 YYZ= -0.0213 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.3093 YYYY= -189.6560 ZZZZ= -178.0873 XXXY= -9.8172 XXXZ= 0.0612 YYYX= -3.0787 YYYZ= 0.1139 ZZZX= -0.0059 ZZZY= -0.0810 XXYY= -126.9020 XXZZ= -134.7472 YYZZ= -55.9579 XXYZ= -0.0724 YYXZ= 0.0222 ZZXY= -0.0680 N-N= 3.158877904966D+02 E-N=-1.330034695287D+03 KE= 3.033937571645D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668333 21.960822 2 O -14.515120 21.963301 3 O -10.471360 15.887308 4 O -10.429894 15.884229 5 O -10.424589 15.884506 6 O -10.424575 15.883246 7 O -10.403047 15.874284 8 O -1.214627 1.767673 9 O -1.078715 2.253467 10 O -0.972373 1.571566 11 O -0.940028 1.425455 12 O -0.937334 1.421480 13 O -0.835373 1.536670 14 O -0.744024 1.384299 15 O -0.723648 1.201528 16 O -0.717804 1.173796 17 O -0.669111 1.320744 18 O -0.652139 1.056512 19 O -0.617234 1.177306 20 O -0.608537 1.205737 21 O -0.600457 1.269959 22 O -0.593377 1.181519 23 O -0.591782 1.246451 24 O -0.591125 1.179664 25 O -0.525511 2.046934 26 O -0.508893 1.479282 27 O -0.500435 1.459139 28 V -0.181758 1.689639 29 V -0.141175 1.514847 30 V -0.123779 1.242687 31 V -0.083068 1.579173 32 V -0.078185 1.437769 33 V -0.071169 1.595010 34 V -0.061185 1.447488 35 V -0.041462 1.283676 36 V -0.036980 1.205479 37 V -0.035606 1.381847 38 V -0.020939 0.991756 39 V -0.020323 1.145535 40 V -0.016659 1.459032 41 V 0.004010 1.339225 42 V 0.013168 1.887123 43 V 0.023810 1.118483 44 V 0.033582 1.132471 45 V 0.038982 1.694587 46 V 0.171894 1.422274 47 V 0.278950 1.736704 48 V 0.279482 1.762468 49 V 0.288367 1.830768 50 V 0.293846 1.791538 51 V 0.349845 2.152450 52 V 0.360636 2.217012 53 V 0.393657 2.048831 54 V 0.418874 1.876334 55 V 0.442657 1.889830 56 V 0.471334 2.232912 57 V 0.490488 2.240296 58 V 0.520010 1.883153 59 V 0.526350 2.606749 60 V 0.547480 2.501613 61 V 0.578637 2.332325 62 V 0.588226 2.402283 63 V 0.609471 2.541710 64 V 0.619143 2.194267 65 V 0.636428 2.376439 66 V 0.642007 2.202438 67 V 0.669007 2.492350 68 V 0.682037 2.116591 69 V 0.682413 2.232648 70 V 0.695392 2.261149 71 V 0.714794 2.540835 72 V 0.726576 2.381277 73 V 0.732833 2.463327 74 V 0.745127 2.346261 75 V 0.776220 2.508543 76 V 0.778219 2.644930 77 V 0.801459 2.417732 78 V 0.818570 3.490353 79 V 0.823855 2.293223 80 V 0.997717 2.417518 81 V 1.027491 2.361801 82 V 1.097940 2.726690 83 V 1.246474 2.456898 84 V 1.252753 2.638182 85 V 1.261167 2.519601 86 V 1.263166 2.563163 87 V 1.290526 2.562760 88 V 1.306748 2.577117 89 V 1.344877 2.647922 90 V 1.370980 2.653954 91 V 1.451715 2.820672 92 V 1.523513 2.940757 93 V 1.550414 3.161203 94 V 1.600185 3.230700 95 V 1.609179 3.167420 96 V 1.613575 3.156931 97 V 1.633687 2.951178 98 V 1.657342 3.334988 99 V 1.666885 3.288963 100 V 1.686918 3.369994 101 V 1.689514 3.091544 102 V 1.764033 3.075144 103 V 1.771877 3.177999 104 V 1.815479 2.887059 105 V 1.819953 3.055988 106 V 1.826490 2.875002 107 V 1.838235 3.142021 108 V 1.860166 3.205374 109 V 1.868062 3.299096 110 V 1.890690 3.249838 111 V 1.890878 3.386879 112 V 1.905099 3.350503 113 V 1.908841 3.393841 114 V 1.920167 3.185079 115 V 1.946587 3.321958 116 V 1.971765 3.582972 117 V 2.075309 3.269775 118 V 2.102819 3.508493 119 V 2.112421 3.502163 120 V 2.168312 3.521950 121 V 2.204123 3.374231 122 V 2.213521 3.365873 123 V 2.314648 3.574690 124 V 2.387838 3.698764 125 V 2.407917 3.723058 126 V 2.432856 3.733765 127 V 2.436467 3.607828 128 V 2.455143 3.595027 129 V 2.465446 3.667461 130 V 2.479048 3.827751 131 V 2.494195 3.929841 132 V 2.533617 3.915324 133 V 2.616190 4.493221 134 V 2.655565 3.792773 135 V 2.670446 3.904525 136 V 2.674498 3.899587 137 V 2.711337 4.079595 138 V 2.712319 4.107090 139 V 2.731699 4.214632 140 V 2.768371 4.285532 141 V 2.800134 4.289951 142 V 2.944061 5.219091 143 V 2.998178 5.256805 144 V 3.031436 4.966955 145 V 3.033644 4.946515 146 V 3.150059 5.539072 147 V 3.194238 5.054555 148 V 3.202258 5.058361 149 V 3.219792 5.087975 150 V 3.223522 5.112265 151 V 3.232737 5.216415 152 V 3.298932 5.172660 153 V 3.310845 5.146334 154 V 3.904703 10.327243 155 V 3.973109 10.477029 156 V 4.097280 10.384605 157 V 4.306750 10.109896 158 V 4.322733 10.125202 159 V 4.335499 10.131113 160 V 4.544536 10.578997 Total kinetic energy from orbitals= 3.033937571645D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2CN) MO Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50014 2 N 1 S Val( 2S) 1.25964 -0.83732 3 N 1 S Ryd( 3S) 0.00071 1.53814 4 N 1 S Ryd( 4S) 0.00001 3.83134 5 N 1 px Val( 2p) 1.32828 -0.51442 6 N 1 px Ryd( 3p) 0.00033 0.76736 7 N 1 py Val( 2p) 1.33979 -0.51461 8 N 1 py Ryd( 3p) 0.00044 0.79830 9 N 1 pz Val( 2p) 1.35548 -0.51531 10 N 1 pz Ryd( 3p) 0.00039 0.82639 11 N 1 dxy Ryd( 3d) 0.00110 2.10158 12 N 1 dxz Ryd( 3d) 0.00070 1.70603 13 N 1 dyz Ryd( 3d) 0.00101 2.11325 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.80840 15 N 1 dz2 Ryd( 3d) 0.00103 2.01843 16 C 2 S Cor( 1S) 1.99946 -10.30724 17 C 2 S Val( 2S) 1.11697 -0.49291 18 C 2 S Ryd( 3S) 0.00127 1.12003 19 C 2 S Ryd( 4S) 0.00001 4.12099 20 C 2 px Val( 2p) 0.90271 -0.28774 21 C 2 px Ryd( 3p) 0.00338 0.42974 22 C 2 py Val( 2p) 1.16272 -0.30778 23 C 2 py Ryd( 3p) 0.00326 0.48272 24 C 2 pz Val( 2p) 1.28860 -0.31674 25 C 2 pz Ryd( 3p) 0.00302 0.51308 26 C 2 dxy Ryd( 3d) 0.00123 2.19094 27 C 2 dxz Ryd( 3d) 0.00017 1.85108 28 C 2 dyz Ryd( 3d) 0.00094 2.31912 29 C 2 dx2y2 Ryd( 3d) 0.00047 1.93850 30 C 2 dz2 Ryd( 3d) 0.00092 2.16099 31 H 3 S Val( 1S) 0.72829 -0.10607 32 H 3 S Ryd( 2S) 0.00051 0.46556 33 H 3 px Ryd( 2p) 0.00006 2.10090 34 H 3 py Ryd( 2p) 0.00018 2.36973 35 H 3 pz Ryd( 2p) 0.00026 2.59346 36 H 4 S Val( 1S) 0.72222 -0.10108 37 H 4 S Ryd( 2S) 0.00046 0.46215 38 H 4 px Ryd( 2p) 0.00029 2.50072 39 H 4 py Ryd( 2p) 0.00015 2.41867 40 H 4 pz Ryd( 2p) 0.00006 2.15938 41 H 5 S Val( 1S) 0.72826 -0.10598 42 H 5 S Ryd( 2S) 0.00051 0.46545 43 H 5 px Ryd( 2p) 0.00006 2.10106 44 H 5 py Ryd( 2p) 0.00018 2.36125 45 H 5 pz Ryd( 2p) 0.00026 2.60206 46 C 6 S Cor( 1S) 1.99946 -10.30180 47 C 6 S Val( 2S) 1.11905 -0.48851 48 C 6 S Ryd( 3S) 0.00134 1.10047 49 C 6 S Ryd( 4S) 0.00001 4.12361 50 C 6 px Val( 2p) 1.29633 -0.31275 51 C 6 px Ryd( 3p) 0.00298 0.51971 52 C 6 py Val( 2p) 1.12394 -0.29956 53 C 6 py Ryd( 3p) 0.00327 0.48204 54 C 6 pz Val( 2p) 0.93500 -0.28494 55 C 6 pz Ryd( 3p) 0.00334 0.43065 56 C 6 dxy Ryd( 3d) 0.00088 2.32254 57 C 6 dxz Ryd( 3d) 0.00017 1.84450 58 C 6 dyz Ryd( 3d) 0.00134 2.18540 59 C 6 dx2y2 Ryd( 3d) 0.00046 1.97397 60 C 6 dz2 Ryd( 3d) 0.00086 2.14085 61 H 7 S Val( 1S) 0.72956 -0.10261 62 H 7 S Ryd( 2S) 0.00050 0.46728 63 H 7 px Ryd( 2p) 0.00006 2.16553 64 H 7 py Ryd( 2p) 0.00012 2.34806 65 H 7 pz Ryd( 2p) 0.00033 2.56373 66 H 8 S Val( 1S) 0.71683 -0.09013 67 H 8 S Ryd( 2S) 0.00061 0.50378 68 H 8 px Ryd( 2p) 0.00030 2.66840 69 H 8 py Ryd( 2p) 0.00016 2.32794 70 H 8 pz Ryd( 2p) 0.00005 2.11614 71 H 9 S Val( 1S) 0.72528 -0.09948 72 H 9 S Ryd( 2S) 0.00048 0.46677 73 H 9 px Ryd( 2p) 0.00023 2.54664 74 H 9 py Ryd( 2p) 0.00022 2.42718 75 H 9 pz Ryd( 2p) 0.00005 2.10600 76 C 10 S Cor( 1S) 1.99946 -10.30179 77 C 10 S Val( 2S) 1.11906 -0.48849 78 C 10 S Ryd( 3S) 0.00134 1.10025 79 C 10 S Ryd( 4S) 0.00001 4.12362 80 C 10 px Val( 2p) 1.29630 -0.31272 81 C 10 px Ryd( 3p) 0.00298 0.51945 82 C 10 py Val( 2p) 1.11697 -0.29904 83 C 10 py Ryd( 3p) 0.00328 0.48026 84 C 10 pz Val( 2p) 0.94194 -0.28542 85 C 10 pz Ryd( 3p) 0.00334 0.43234 86 C 10 dxy Ryd( 3d) 0.00088 2.32116 87 C 10 dxz Ryd( 3d) 0.00017 1.84541 88 C 10 dyz Ryd( 3d) 0.00135 2.18280 89 C 10 dx2y2 Ryd( 3d) 0.00047 1.97300 90 C 10 dz2 Ryd( 3d) 0.00084 2.14483 91 H 11 S Val( 1S) 0.71684 -0.09015 92 H 11 S Ryd( 2S) 0.00062 0.50401 93 H 11 px Ryd( 2p) 0.00030 2.66980 94 H 11 py Ryd( 2p) 0.00016 2.32569 95 H 11 pz Ryd( 2p) 0.00005 2.11711 96 H 12 S Val( 1S) 0.72950 -0.10252 97 H 12 S Ryd( 2S) 0.00050 0.46711 98 H 12 px Ryd( 2p) 0.00006 2.16574 99 H 12 py Ryd( 2p) 0.00012 2.33805 100 H 12 pz Ryd( 2p) 0.00033 2.57364 101 H 13 S Val( 1S) 0.72532 -0.09948 102 H 13 S Ryd( 2S) 0.00048 0.46680 103 H 13 px Ryd( 2p) 0.00022 2.54517 104 H 13 py Ryd( 2p) 0.00022 2.42776 105 H 13 pz Ryd( 2p) 0.00005 2.10680 106 C 14 S Cor( 1S) 1.99915 -10.34199 107 C 14 S Val( 2S) 1.05506 -0.47715 108 C 14 S Ryd( 3S) 0.00201 1.23096 109 C 14 S Ryd( 4S) 0.00004 4.18119 110 C 14 px Val( 2p) 0.92155 -0.31012 111 C 14 px Ryd( 3p) 0.00333 0.47140 112 C 14 py Val( 2p) 1.04695 -0.32369 113 C 14 py Ryd( 3p) 0.00184 0.45378 114 C 14 pz Val( 2p) 1.31920 -0.34820 115 C 14 pz Ryd( 3p) 0.00431 0.69584 116 C 14 dxy Ryd( 3d) 0.00140 2.07503 117 C 14 dxz Ryd( 3d) 0.00037 1.82434 118 C 14 dyz Ryd( 3d) 0.00100 2.29074 119 C 14 dx2y2 Ryd( 3d) 0.00065 1.95746 120 C 14 dz2 Ryd( 3d) 0.00095 2.10067 121 H 15 S Val( 1S) 0.68969 -0.10787 122 H 15 S Ryd( 2S) 0.00092 0.44782 123 H 15 px Ryd( 2p) 0.00006 2.16058 124 H 15 py Ryd( 2p) 0.00018 2.37600 125 H 15 pz Ryd( 2p) 0.00027 2.59424 126 H 16 S Val( 1S) 0.68975 -0.10792 127 H 16 S Ryd( 2S) 0.00092 0.44801 128 H 16 px Ryd( 2p) 0.00006 2.16065 129 H 16 py Ryd( 2p) 0.00019 2.38273 130 H 16 pz Ryd( 2p) 0.00027 2.58748 131 C 17 S Cor( 1S) 1.99940 -10.27350 132 C 17 S Val( 2S) 0.83803 -0.32308 133 C 17 S Ryd( 3S) 0.00738 0.93436 134 C 17 S Ryd( 4S) 0.00029 3.48927 135 C 17 px Val( 2p) 0.99188 -0.15428 136 C 17 px Ryd( 3p) 0.01578 0.56766 137 C 17 py Val( 2p) 0.97785 -0.24499 138 C 17 py Ryd( 3p) 0.00534 0.53263 139 C 17 pz Val( 2p) 0.95089 -0.27660 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51471 142 C 17 dxz Ryd( 3d) 0.00055 2.09268 143 C 17 dyz Ryd( 3d) 0.00028 1.73438 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37323 145 C 17 dz2 Ryd( 3d) 0.00019 1.95614 146 N 18 S Cor( 1S) 1.99966 -14.24948 147 N 18 S Val( 2S) 1.59682 -0.75080 148 N 18 S Ryd( 3S) 0.00415 1.73394 149 N 18 S Ryd( 4S) 0.00000 3.91902 150 N 18 px Val( 2p) 1.39919 -0.33175 151 N 18 px Ryd( 3p) 0.00154 0.64316 152 N 18 py Val( 2p) 1.11070 -0.31112 153 N 18 py Ryd( 3p) 0.00093 0.64929 154 N 18 pz Val( 2p) 1.05917 -0.30478 155 N 18 pz Ryd( 3p) 0.00023 0.65137 156 N 18 dxy Ryd( 3d) 0.00411 2.03404 157 N 18 dxz Ryd( 3d) 0.00350 1.69269 158 N 18 dyz Ryd( 3d) 0.00082 1.61289 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86828 160 N 18 dz2 Ryd( 3d) 0.00137 1.78354 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28910 1.99950 5.28320 0.00641 7.28910 C 2 -0.48514 1.99946 4.47100 0.01467 6.48514 H 3 0.27070 0.00000 0.72829 0.00102 0.72930 H 4 0.27682 0.00000 0.72222 0.00096 0.72318 H 5 0.27073 0.00000 0.72826 0.00101 0.72927 C 6 -0.48843 1.99946 4.47431 0.01466 6.48843 H 7 0.26943 0.00000 0.72956 0.00101 0.73057 H 8 0.28204 0.00000 0.71683 0.00113 0.71796 H 9 0.27374 0.00000 0.72528 0.00098 0.72626 C 10 -0.48839 1.99946 4.47427 0.01466 6.48839 H 11 0.28203 0.00000 0.71684 0.00113 0.71797 H 12 0.26949 0.00000 0.72950 0.00101 0.73051 H 13 0.27371 0.00000 0.72532 0.00098 0.72629 C 14 -0.35781 1.99915 4.34276 0.01590 6.35781 H 15 0.30888 0.00000 0.68969 0.00143 0.69112 H 16 0.30882 0.00000 0.68975 0.00143 0.69118 C 17 0.20876 1.99940 3.75866 0.03319 5.79124 N 18 -0.18628 1.99966 5.16588 0.02074 7.18628 ======================================================================= * Total * 1.00000 13.99608 39.87162 0.13230 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87162 ( 99.6791% of 40) Natural Minimal Basis 53.86770 ( 99.7550% of 54) Natural Rydberg Basis 0.13230 ( 0.2450% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.72) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 11 1S( 0.72) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 15 1S( 0.69) H 16 1S( 0.69) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68750 0.31250 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69144 ( 99.229% of 40) ================== ============================ Total Lewis 53.68750 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23942 ( 0.443% of 54) Rydberg non-Lewis 0.07308 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31250 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98348) BD ( 1) N 1 - C 2 ( 66.64%) 0.8164* N 1 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5020 0.0002 0.0000 0.7474 0.0013 0.4349 -0.0042 -0.0032 0.0000 0.0136 -0.0001 -0.0001 0.0068 -0.0094 ( 33.36%) 0.5776* C 2 s( 20.55%)p 3.86( 79.28%)d 0.01( 0.17%) 0.0003 0.4527 -0.0235 0.0025 -0.7718 -0.0312 -0.4423 -0.0220 0.0030 0.0001 0.0302 -0.0002 -0.0001 0.0178 -0.0207 2. (1.98447) BD ( 1) N 1 - C 6 ( 66.88%) 0.8178* N 1 s( 25.34%)p 2.95( 74.63%)d 0.00( 0.03%) 0.0000 -0.5034 0.0013 0.0001 0.0504 -0.0011 0.4891 0.0009 -0.7103 0.0008 -0.0010 0.0019 0.0139 0.0044 -0.0094 ( 33.12%) 0.5755* C 6 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0432 -0.0037 -0.5090 -0.0213 0.7305 0.0329 -0.0018 0.0029 0.0334 0.0115 -0.0208 3. (1.98448) BD ( 1) N 1 - C 10 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4986 0.0009 0.7036 -0.0008 -0.0011 -0.0019 -0.0140 0.0046 -0.0090 ( 33.12%) 0.5755* C 10 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0436 -0.0037 -0.5193 -0.0218 -0.7232 -0.0326 -0.0018 -0.0029 -0.0337 0.0119 -0.0200 4. (1.97752) BD ( 1) N 1 - C 14 ( 64.52%) 0.8032* N 1 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) 0.0000 -0.4910 0.0010 -0.0003 0.6602 -0.0021 -0.5680 -0.0038 0.0035 0.0001 0.0167 -0.0001 0.0001 -0.0024 0.0097 ( 35.48%) 0.5957* C 14 s( 20.83%)p 3.79( 79.02%)d 0.01( 0.14%) 0.0000 -0.4560 0.0205 0.0000 -0.6427 -0.0249 0.6134 0.0175 -0.0035 -0.0001 0.0320 -0.0002 0.0002 0.0011 0.0197 5. (1.99104) BD ( 1) C 2 - H 3 ( 63.55%) 0.7972* C 2 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0229 0.0248 0.4884 0.0044 0.7035 -0.0117 -0.0018 -0.0021 0.0178 -0.0058 0.0131 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0142 -0.0176 6. (1.98977) BD ( 1) C 2 - H 4 ( 63.81%) 0.7988* C 2 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0004 0.6318 0.0112 -0.5784 0.0240 0.0040 -0.0002 -0.0196 0.0001 -0.0001 -0.0023 -0.0110 ( 36.19%) 0.6016* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 -0.0001 7. (1.99105) BD ( 1) C 2 - H 5 ( 63.55%) 0.7972* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.0229 0.0248 0.4788 0.0046 -0.7100 0.0116 -0.0018 0.0021 -0.0176 -0.0055 0.0135 ( 36.45%) 0.6037* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0140 0.0178 8. (1.99102) BD ( 1) C 6 - H 7 ( 63.48%) 0.7967* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0547 -0.0020 0.5201 -0.0249 0.6793 0.0119 0.0018 0.0022 0.0200 -0.0091 0.0062 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0011 -0.0098 -0.0210 9. (1.98998) BD ( 1) C 6 - H 8 ( 64.14%) 0.8009* C 6 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7471 -0.0135 0.4139 0.0086 0.0157 -0.0227 -0.0150 -0.0038 -0.0022 -0.0120 0.0110 ( 35.86%) 0.5989* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0034 10. (1.98978) BD ( 1) C 6 - H 9 ( 63.66%) 0.7979* C 6 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 0.6603 -0.0134 -0.5448 -0.0060 -0.0259 0.0221 -0.0184 -0.0038 0.0032 0.0059 -0.0111 ( 36.34%) 0.6028* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0161 0.0163 -0.0034 11. (1.98997) BD ( 1) C 10 - H 11 ( 64.14%) 0.8009* C 10 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4118 -0.0089 0.0207 -0.0226 0.0149 -0.0040 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5989* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0032 12. (1.99103) BD ( 1) C 10 - H 12 ( 63.48%) 0.7968* C 10 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0568 -0.0020 0.5102 -0.0250 -0.6866 -0.0115 0.0019 -0.0023 -0.0200 -0.0088 0.0067 ( 36.52%) 0.6043* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0095 0.0211 13. (1.98976) BD ( 1) C 10 - H 13 ( 63.66%) 0.7979* C 10 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 0.6590 -0.0133 -0.5460 -0.0063 0.0345 -0.0220 -0.0184 0.0041 -0.0034 0.0058 -0.0110 ( 36.34%) 0.6028* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0031 14. (1.97036) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5108 0.0071 -0.0006 0.0960 -0.0139 0.4745 0.0128 -0.7095 0.0192 0.0025 -0.0019 -0.0160 -0.0036 0.0134 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0151 0.0181 15. (1.97037) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.10%)p 2.83( 73.86%)d 0.00( 0.05%) -0.0003 0.5108 0.0071 -0.0006 0.0964 -0.0139 0.4830 0.0126 0.7038 -0.0194 0.0025 0.0019 0.0162 -0.0038 0.0130 ( 34.60%) 0.5882* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0154 -0.0179 16. (1.98885) BD ( 1) C 14 - C 17 ( 51.35%) 0.7166* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7525 0.0109 0.4033 -0.0128 -0.0026 0.0001 -0.0205 0.0001 0.0001 -0.0105 0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.6224 0.0128 -0.3028 -0.0093 0.0018 0.0001 -0.0114 0.0001 0.0000 -0.0124 0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6291 -0.0592 -0.3468 -0.0265 0.0020 0.0002 0.0114 -0.0001 0.0000 0.0069 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6638 0.0069 0.3228 0.0044 -0.0018 0.0000 0.0412 -0.0002 -0.0001 0.0316 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0054 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0133 0.0001 0.0001 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0053 0.0001 0.9978 0.0143 0.0003 0.0574 0.0278 -0.0001 -0.0003 19. (1.96831) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 -0.4597 0.0087 0.8870 -0.0209 -0.0046 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.49( 0.40%) 0.0000 0.0159 -0.0026 0.0004 -0.4495 -0.0058 0.8907 0.0143 -0.0046 -0.0001 0.0386 -0.0002 -0.0003 -0.0505 0.0003 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99915) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.5931 0.0232 -0.3125 0.0146 0.0018 -0.0001 -0.0181 0.0001 0.0000 -0.0134 0.0125 28. (0.00075) RY*( 1) N 1 s( 72.33%)p 0.09( 6.79%)d 0.29( 20.88%) 0.0000 0.0011 0.8504 -0.0029 -0.0045 0.2212 0.0009 0.1378 0.0000 0.0002 0.2724 -0.0026 -0.0046 -0.3442 -0.1269 29. (0.00075) RY*( 2) N 1 s( 0.00%)p 1.00( 23.91%)d 3.18( 76.09%) 0.0000 0.0000 0.0004 0.0002 0.0000 -0.0010 0.0001 0.0019 0.0071 0.4889 -0.0063 -0.7579 0.4318 -0.0023 -0.0041 30. (0.00068) RY*( 3) N 1 s( 14.49%)p 0.02( 0.31%)d 5.88( 85.21%) 0.0000 0.0008 0.3800 0.0221 -0.0008 -0.0400 0.0073 -0.0374 0.0000 0.0008 -0.0475 0.0033 0.0137 0.6033 0.6968 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 0.0000 0.0000 0.0008 -0.0001 0.0000 -0.0016 0.0000 0.0002 0.0163 0.3139 0.0037 0.6147 0.7232 -0.0051 -0.0134 32. (0.00061) RY*( 5) N 1 s( 4.82%)p 8.16( 39.31%)d11.60( 55.87%) 0.0000 0.0008 0.2164 -0.0366 -0.0103 -0.3910 -0.0126 -0.4899 0.0000 0.0017 0.2146 -0.0036 -0.0067 0.4598 -0.5488 33. (0.00057) RY*( 6) N 1 s( 6.38%)p 0.39( 2.50%)d14.27( 91.11%) 0.0000 0.0000 0.2518 0.0207 0.0182 0.0989 -0.0115 0.1215 0.0000 -0.0001 -0.8914 0.0059 -0.0053 0.1428 -0.3100 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.28( 53.53%)d27.02( 44.81%) 0.0000 0.0003 0.1155 -0.0570 0.0046 -0.3040 0.0100 -0.6654 -0.0001 0.0024 -0.2854 0.0024 -0.0001 -0.5176 0.3143 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.25%)d 0.51( 33.75%) 0.0000 0.0000 0.0017 0.0004 0.0000 -0.0013 0.0000 -0.0028 0.0091 -0.8139 -0.0026 -0.2182 0.5383 -0.0031 -0.0072 36. (0.00021) RY*( 9) N 1 s( 0.89%)p99.99( 97.20%)d 2.16( 1.91%) 0.0000 0.0031 0.0937 0.0090 0.0036 -0.8329 0.0015 0.5275 0.0000 -0.0016 -0.0282 0.0007 -0.0021 -0.1295 0.0393 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0048 -0.0008 -0.0135 -0.4844 0.0191 0.8220 -0.0004 -0.0157 -0.1828 0.0035 0.0031 0.2240 -0.0726 39. (0.00303) RY*( 2) C 2 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 -0.0001 0.0002 0.0000 0.0001 0.0052 -0.0003 -0.0152 -0.0206 -0.9502 0.0034 0.2141 0.2249 -0.0038 -0.0020 40. (0.00137) RY*( 3) C 2 s( 61.08%)p 0.61( 37.04%)d 0.03( 1.88%) 0.0000 -0.0071 0.7815 0.0067 -0.0374 0.5276 -0.0232 0.3002 0.0001 -0.0018 0.0891 -0.0007 -0.0006 0.0693 -0.0779 41. (0.00027) RY*( 4) C 2 s( 36.51%)p 1.66( 60.51%)d 0.08( 2.98%) 0.0000 0.0170 0.5737 0.1888 0.0301 -0.6632 0.0180 -0.4051 -0.0001 0.0028 0.1086 -0.0010 -0.0004 0.1014 -0.0877 42. (0.00002) RY*( 5) C 2 s( 2.93%)p 1.24( 3.63%)d31.94( 93.45%) 43. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 4.83%)d19.69( 95.17%) 44. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 4.88%)d19.50( 95.12%) 45. (0.00002) RY*( 8) C 2 s( 1.51%)p 3.36( 5.08%)d61.85( 93.41%) 46. (0.00001) RY*( 9) C 2 s( 2.14%)p 0.28( 0.59%)d45.52( 97.27%) 47. (0.00000) RY*(10) C 2 s( 95.81%)p 0.02( 2.32%)d 0.02( 1.87%) 48. (0.00051) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0239 0.0183 0.0340 49. (0.00005) RY*( 2) H 3 s( 0.01%)p99.99( 99.99%) 50. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 51. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 52. (0.00046) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0360 -0.0230 0.0003 53. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 54. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 55. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 56. (0.00051) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0236 0.0179 -0.0344 57. (0.00005) RY*( 2) H 5 s( 0.01%)p99.99( 99.99%) 58. (0.00005) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 59. (0.00000) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0018 -0.0028 -0.1123 -0.0160 -0.7907 -0.0127 -0.5218 -0.0276 0.0282 0.1325 0.0617 0.2564 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0072 -0.0035 0.0226 0.9459 -0.0031 -0.1190 0.0005 -0.0282 0.2301 -0.1839 0.0197 0.0488 0.0122 62. (0.00149) RY*( 3) C 6 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0034 0.0031 -0.0224 0.0265 -0.3268 -0.0379 0.5281 -0.0181 0.0045 -0.1135 -0.0336 0.0404 63. (0.00029) RY*( 4) C 6 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.67%) 0.0000 0.0168 0.5871 0.1775 -0.0013 0.0359 -0.0198 0.4299 0.0293 -0.6321 0.0071 0.0022 -0.1504 -0.0752 0.0914 64. (0.00002) RY*( 5) C 6 s( 0.71%)p 7.91( 5.65%)d99.99( 93.64%) 65. (0.00002) RY*( 6) C 6 s( 0.14%)p22.58( 3.23%)d99.99( 96.62%) 66. (0.00002) RY*( 7) C 6 s( 3.50%)p 0.72( 2.54%)d26.83( 93.96%) 67. (0.00001) RY*( 8) C 6 s( 1.03%)p 0.73( 0.76%)d95.03( 98.21%) 68. (0.00002) RY*( 9) C 6 s( 3.73%)p 1.66( 6.21%)d24.15( 90.06%) 69. (0.00000) RY*(10) C 6 s( 93.56%)p 0.03( 2.36%)d 0.04( 4.08%) 70. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0112 0.0405 71. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 74. (0.00062) RY*( 1) H 8 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0359 0.0169 75. (0.00006) RY*( 2) H 8 s( 0.13%)p99.99( 99.87%) 76. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 77. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 78. (0.00048) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0325 0.0123 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.25%)p99.99( 99.75%) 82. (0.00309) RY*( 1) C 10 s( 0.07%)p99.99( 91.06%)d99.99( 8.86%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1132 -0.0158 -0.7831 0.0129 0.5330 -0.0281 -0.0280 -0.1254 0.0634 0.2595 83. (0.00282) RY*( 2) C 10 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.95%) 0.0000 -0.0015 0.0075 -0.0035 0.0226 0.9459 -0.0032 -0.1195 -0.0004 0.0302 0.2324 0.1805 -0.0188 0.0494 0.0127 84. (0.00149) RY*( 3) C 10 s( 59.54%)p 0.65( 38.87%)d 0.03( 1.59%) 0.0000 -0.0069 0.7716 0.0033 0.0031 -0.0228 0.0271 -0.3345 0.0376 -0.5235 -0.0181 -0.0040 0.1138 -0.0351 0.0376 85. (0.00029) RY*( 4) C 10 s( 37.68%)p 1.56( 58.65%)d 0.10( 3.67%) 0.0000 0.0167 0.5874 0.1776 -0.0013 0.0361 -0.0202 0.4386 -0.0289 0.6258 0.0067 -0.0021 0.1516 -0.0772 0.0877 86. (0.00002) RY*( 5) C 10 s( 0.74%)p 7.81( 5.75%)d99.99( 93.52%) 87. (0.00002) RY*( 6) C 10 s( 0.14%)p23.08( 3.12%)d99.99( 96.75%) 88. (0.00002) RY*( 7) C 10 s( 3.58%)p 0.65( 2.33%)d26.29( 94.09%) 89. (0.00001) RY*( 8) C 10 s( 1.10%)p 0.72( 0.79%)d88.89( 98.10%) 90. (0.00002) RY*( 9) C 10 s( 3.61%)p 1.76( 6.37%)d24.95( 90.02%) 91. (0.00000) RY*(10) C 10 s( 93.52%)p 0.03( 2.37%)d 0.04( 4.12%) 92. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9992 0.0123 -0.0356 -0.0167 93. (0.00006) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 94. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 95. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 96. (0.00050) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0017 0.0105 -0.0408 97. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 100. (0.00048) RY*( 1) H 13 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0277 -0.0325 -0.0115 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.25%)p99.99( 99.75%) 104. (0.00385) RY*( 1) C 14 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0058 0.0324 0.9535 0.0004 0.0853 -0.2873 0.0017 0.0030 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.41%)d14.92( 10.86%) 0.0000 -0.0011 0.0801 0.0293 0.0072 -0.8384 -0.0190 -0.4253 0.0001 0.0026 -0.0170 0.0003 -0.0011 -0.3192 0.0798 106. (0.00181) RY*( 3) C 14 s( 87.83%)p 0.12( 10.30%)d 0.02( 1.87%) 0.0000 0.0026 0.9371 0.0109 0.0140 -0.0431 -0.0291 0.3164 0.0001 -0.0019 0.0976 -0.0007 -0.0008 -0.0859 -0.0425 107. (0.00063) RY*( 4) C 14 s( 1.69%)p30.92( 52.19%)d27.32( 46.12%) 0.0000 0.0128 0.1259 -0.0294 -0.0066 0.4673 0.0028 -0.5509 0.0000 0.0031 0.4790 -0.0030 -0.0013 -0.4435 0.1873 108. (0.00037) RY*( 5) C 14 s( 8.24%)p 4.67( 38.45%)d 6.47( 53.31%) 0.0000 0.0089 0.2869 -0.0048 -0.0356 0.2232 0.0261 -0.5768 -0.0001 0.0033 -0.6586 0.0008 -0.0022 0.2339 -0.2114 109. (0.00038) RY*( 6) C 14 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0011 0.0000 -0.0001 0.0011 0.0000 -0.0019 -0.0101 0.0259 0.0035 0.9319 0.3616 -0.0013 -0.0045 110. (0.00004) RY*( 7) C 14 s( 0.66%)p15.57( 10.32%)d99.99( 89.02%) 111. (0.00003) RY*( 8) C 14 s( 97.39%)p 0.00( 0.17%)d 0.03( 2.44%) 112. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 8.96%)d10.16( 91.04%) 113. (0.00001) RY*(10) C 14 s( 3.43%)p 0.13( 0.44%)d28.02( 96.13%) 114. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.1216 -0.0237 -0.0698 115. (0.00005) RY*( 2) H 15 s( 1.35%)p72.81( 98.65%) 116. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9899 -0.1214 -0.0227 0.0700 119. (0.00005) RY*( 2) H 16 s( 1.35%)p73.00( 98.65%) 120. (0.00005) RY*( 3) H 16 s( 0.43%)p99.99( 99.57%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0589 0.7992 -0.0231 0.4139 0.0001 -0.0024 0.0486 -0.0003 -0.0001 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0006 0.0001 -0.0001 -0.0006 -0.0001 -0.0047 -0.0236 -0.9241 -0.0018 -0.3169 -0.2123 0.0011 0.0022 124. (0.00211) RY*( 3) C 17 s( 15.12%)p 5.26( 79.48%)d 0.36( 5.40%) 0.0000 -0.0184 0.3814 0.0734 -0.0336 -0.5538 0.0170 0.6976 -0.0001 -0.0031 0.1680 -0.0005 -0.0005 -0.1600 0.0126 125. (0.00086) RY*( 4) C 17 s( 67.56%)p 0.32( 21.73%)d 0.16( 10.71%) 0.0000 -0.0087 0.7571 0.3200 -0.0281 -0.1328 -0.0161 -0.4456 0.0001 0.0027 -0.2552 0.0018 0.0015 0.2048 -0.0028 126. (0.00009) RY*( 5) C 17 s( 66.87%)p 0.06( 4.05%)d 0.43( 29.09%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.06%)d13.17( 92.94%) 128. (0.00002) RY*( 7) C 17 s( 23.23%)p 0.28( 6.56%)d 3.02( 70.22%) 129. (0.00001) RY*( 8) C 17 s( 8.95%)p 0.68( 6.10%)d 9.49( 84.94%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.55%)d12.24( 92.45%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.85( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0314 -0.3756 0.0183 -0.3583 -0.0001 0.0018 -0.0352 0.0003 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0034 0.7699 0.0008 0.1504 0.0000 -0.0008 0.3232 -0.0018 -0.0012 0.1529 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.60( 83.31%)d 1.52( 10.07%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.85%)d30.29( 85.33%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.77( 8.93%)d99.99( 90.66%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.90%) 142. (0.01630) BD*( 1) N 1 - C 2 ( 33.36%) 0.5776* N 1 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 -0.5020 -0.0002 0.0000 -0.7474 -0.0013 -0.4349 0.0042 0.0032 0.0000 -0.0136 0.0001 0.0001 -0.0068 0.0094 ( 66.64%) -0.8164* C 2 s( 20.55%)p 3.86( 79.28%)d 0.01( 0.17%) -0.0003 -0.4527 0.0235 -0.0025 0.7718 0.0312 0.4423 0.0220 -0.0030 -0.0001 -0.0302 0.0002 0.0001 -0.0178 0.0207 143. (0.01787) BD*( 1) N 1 - C 6 ( 33.12%) 0.5755* N 1 s( 25.34%)p 2.95( 74.63%)d 0.00( 0.03%) 0.0000 0.5034 -0.0013 -0.0001 -0.0504 0.0011 -0.4891 -0.0009 0.7103 -0.0008 0.0010 -0.0019 -0.0139 -0.0044 0.0094 ( 66.88%) -0.8178* C 6 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) 0.0003 0.4490 -0.0244 0.0023 0.0432 0.0037 0.5090 0.0213 -0.7305 -0.0329 0.0018 -0.0029 -0.0334 -0.0115 0.0208 144. (0.01789) BD*( 1) N 1 - C 10 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0509 0.0011 -0.4986 -0.0009 -0.7036 0.0008 0.0011 0.0019 0.0140 -0.0046 0.0090 ( 66.88%) -0.8178* C 10 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) 0.0003 0.4490 -0.0244 0.0023 0.0436 0.0037 0.5193 0.0218 0.7232 0.0326 0.0018 0.0029 0.0337 -0.0119 0.0200 145. (0.04321) BD*( 1) N 1 - C 14 ( 35.48%) 0.5957* N 1 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) 0.0000 0.4910 -0.0010 0.0003 -0.6602 0.0021 0.5680 0.0038 -0.0035 -0.0001 -0.0167 0.0001 -0.0001 0.0024 -0.0097 ( 64.52%) -0.8032* C 14 s( 20.83%)p 3.79( 79.02%)d 0.01( 0.14%) 0.0000 0.4560 -0.0205 0.0000 0.6427 0.0249 -0.6134 -0.0175 0.0035 0.0001 -0.0320 0.0002 -0.0002 -0.0011 -0.0197 146. (0.00469) BD*( 1) C 2 - H 3 ( 36.45%) 0.6037* C 2 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0229 -0.0248 -0.4884 -0.0044 -0.7035 0.0117 0.0018 0.0021 -0.0178 0.0058 -0.0131 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0142 0.0176 147. (0.00405) BD*( 1) C 2 - H 4 ( 36.19%) 0.6016* C 2 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0004 -0.6318 -0.0112 0.5784 -0.0240 -0.0040 0.0002 0.0196 -0.0001 0.0001 0.0023 0.0110 ( 63.81%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0001 148. (0.00469) BD*( 1) C 2 - H 5 ( 36.45%) 0.6037* C 2 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.0229 -0.0248 -0.4788 -0.0046 0.7100 -0.0116 0.0018 -0.0021 0.0176 0.0055 -0.0135 ( 63.55%) -0.7972* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0140 -0.0178 149. (0.00443) BD*( 1) C 6 - H 7 ( 36.52%) 0.6043* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0547 0.0020 -0.5201 0.0249 -0.6793 -0.0119 -0.0018 -0.0022 -0.0200 0.0091 -0.0062 ( 63.48%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0011 0.0098 0.0210 150. (0.00554) BD*( 1) C 6 - H 8 ( 35.86%) 0.5989* C 6 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7471 0.0135 -0.4139 -0.0086 -0.0157 0.0227 0.0150 0.0038 0.0022 0.0120 -0.0110 ( 64.14%) -0.8009* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0034 151. (0.00411) BD*( 1) C 6 - H 9 ( 36.34%) 0.6028* C 6 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 -0.6603 0.0134 0.5448 0.0060 0.0259 -0.0221 0.0184 0.0038 -0.0032 -0.0059 0.0111 ( 63.66%) -0.7979* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0161 -0.0163 0.0034 152. (0.00555) BD*( 1) C 10 - H 11 ( 35.86%) 0.5989* C 10 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4118 0.0089 -0.0207 0.0226 -0.0149 0.0040 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0032 153. (0.00443) BD*( 1) C 10 - H 12 ( 36.52%) 0.6043* C 10 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0568 0.0020 -0.5102 0.0250 0.6866 0.0115 -0.0019 0.0023 0.0200 0.0088 -0.0067 ( 63.48%) -0.7968* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0095 -0.0211 154. (0.00411) BD*( 1) C 10 - H 13 ( 36.34%) 0.6028* C 10 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 -0.6590 0.0133 0.5460 0.0063 -0.0345 0.0220 0.0184 -0.0041 0.0034 -0.0058 0.0110 ( 63.66%) -0.7979* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0031 155. (0.01272) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5108 -0.0071 0.0006 -0.0960 0.0139 -0.4745 -0.0128 0.7095 -0.0192 -0.0025 0.0019 0.0160 0.0036 -0.0134 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0151 -0.0181 156. (0.01272) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.10%)p 2.83( 73.86%)d 0.00( 0.05%) 0.0003 -0.5108 -0.0071 0.0006 -0.0964 0.0139 -0.4830 -0.0126 -0.7038 0.0194 -0.0025 -0.0019 -0.0162 0.0038 -0.0130 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0154 0.0179 157. (0.02338) BD*( 1) C 14 - C 17 ( 48.65%) 0.6975* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7525 -0.0109 -0.4033 0.0128 0.0026 -0.0001 0.0205 -0.0001 -0.0001 0.0105 -0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.6224 -0.0128 0.3028 0.0093 -0.0018 -0.0001 0.0114 -0.0001 0.0000 0.0124 -0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6291 -0.0592 -0.3468 -0.0265 0.0020 0.0002 0.0114 -0.0001 0.0000 0.0069 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6638 0.0069 0.3228 0.0044 -0.0018 0.0000 0.0412 -0.0002 -0.0001 0.0316 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0054 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0133 0.0001 0.0001 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0053 0.0001 0.9978 0.0143 0.0003 0.0574 0.0278 -0.0001 -0.0003 160. (0.01518) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 -0.4597 0.0087 0.8870 -0.0209 -0.0046 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.49( 0.40%) 0.0000 0.0159 -0.0026 0.0004 -0.4495 -0.0058 0.8907 0.0143 -0.0046 -0.0001 0.0386 -0.0002 -0.0003 -0.0505 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 1 - C 14 90.2 138.1 -- -- -- 89.8 316.6 1.4 17. BD ( 1) C 17 - N 18 89.9 207.5 89.8 208.5 1.0 90.1 26.0 1.5 18. BD ( 2) C 17 - N 18 89.9 207.5 0.3 87.1 90.0 0.3 88.0 90.0 19. BD ( 3) C 17 - N 18 89.9 207.5 90.3 117.5 90.0 90.3 116.7 89.2 27. LP ( 1) N 18 -- -- 89.8 207.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 61. RY*( 2) C 6 0.82 1.59 0.032 1. BD ( 1) N 1 - C 2 / 83. RY*( 2) C 10 0.82 1.59 0.032 1. BD ( 1) N 1 - C 2 /105. RY*( 2) C 14 1.13 1.57 0.038 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.68 0.97 0.023 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 10 0.68 0.97 0.023 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 14 0.71 0.94 0.023 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 1.05 1.20 0.032 1. BD ( 1) N 1 - C 2 /152. BD*( 1) C 10 - H 11 1.05 1.20 0.032 1. BD ( 1) N 1 - C 2 /157. BD*( 1) C 14 - C 17 1.60 1.18 0.039 2. BD ( 1) N 1 - C 6 / 39. RY*( 2) C 2 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 / 82. RY*( 1) C 10 1.27 1.59 0.040 2. BD ( 1) N 1 - C 6 /104. RY*( 1) C 14 1.22 1.81 0.042 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.70 0.96 0.023 2. BD ( 1) N 1 - C 6 /144. BD*( 1) N 1 - C 10 0.64 0.96 0.022 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 2 - H 5 1.06 1.18 0.032 2. BD ( 1) N 1 - C 6 /153. BD*( 1) C 10 - H 12 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 3. BD ( 1) N 1 - C 10 / 39. RY*( 2) C 2 0.96 1.60 0.035 3. BD ( 1) N 1 - C 10 / 60. RY*( 1) C 6 1.27 1.59 0.040 3. BD ( 1) N 1 - C 10 /104. RY*( 1) C 14 1.22 1.81 0.042 3. BD ( 1) N 1 - C 10 /142. BD*( 1) N 1 - C 2 0.70 0.96 0.023 3. BD ( 1) N 1 - C 10 /143. BD*( 1) N 1 - C 6 0.64 0.96 0.022 3. BD ( 1) N 1 - C 10 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 3. BD ( 1) N 1 - C 10 /146. BD*( 1) C 2 - H 3 1.06 1.18 0.032 3. BD ( 1) N 1 - C 10 /149. BD*( 1) C 6 - H 7 1.01 1.19 0.031 3. BD ( 1) N 1 - C 10 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 4. BD ( 1) N 1 - C 14 / 38. RY*( 1) C 2 1.30 1.60 0.041 4. BD ( 1) N 1 - C 14 / 61. RY*( 2) C 6 0.85 1.60 0.033 4. BD ( 1) N 1 - C 14 / 83. RY*( 2) C 10 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 4. BD ( 1) N 1 - C 14 /143. BD*( 1) N 1 - C 6 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /144. BD*( 1) N 1 - C 10 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /147. BD*( 1) C 2 - H 4 0.97 1.19 0.030 4. BD ( 1) N 1 - C 14 /151. BD*( 1) C 6 - H 9 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /154. BD*( 1) C 10 - H 13 0.94 1.19 0.030 4. BD ( 1) N 1 - C 14 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 4. BD ( 1) N 1 - C 14 /160. BD*( 3) C 17 - N 18 2.07 0.85 0.038 5. BD ( 1) C 2 - H 3 /144. BD*( 1) N 1 - C 10 2.55 0.77 0.040 6. BD ( 1) C 2 - H 4 /145. BD*( 1) N 1 - C 14 2.63 0.75 0.040 7. BD ( 1) C 2 - H 5 /143. BD*( 1) N 1 - C 6 2.55 0.77 0.040 8. BD ( 1) C 6 - H 7 /144. BD*( 1) N 1 - C 10 2.58 0.77 0.040 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.57 0.76 0.040 10. BD ( 1) C 6 - H 9 /145. BD*( 1) N 1 - C 14 2.99 0.74 0.042 11. BD ( 1) C 10 - H 11 /142. BD*( 1) N 1 - C 2 2.57 0.76 0.040 12. BD ( 1) C 10 - H 12 /143. BD*( 1) N 1 - C 6 2.58 0.77 0.040 13. BD ( 1) C 10 - H 13 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 14. BD ( 1) C 14 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 14 - H 15 /143. BD*( 1) N 1 - C 6 2.64 0.78 0.041 14. BD ( 1) C 14 - H 15 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 14. BD ( 1) C 14 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 14 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 14 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 14 - H 16 /123. RY*( 2) C 17 1.12 1.45 0.036 15. BD ( 1) C 14 - H 16 /144. BD*( 1) N 1 - C 10 2.65 0.78 0.041 15. BD ( 1) C 14 - H 16 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 15. BD ( 1) C 14 - H 16 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 15. BD ( 1) C 14 - H 16 /159. BD*( 2) C 17 - N 18 4.46 0.67 0.049 15. BD ( 1) C 14 - H 16 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 16. BD ( 1) C 14 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 14 - C 17 /142. BD*( 1) N 1 - C 2 1.54 0.96 0.034 16. BD ( 1) C 14 - C 17 /155. BD*( 1) C 14 - H 15 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /156. BD*( 1) C 14 - H 16 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 /106. RY*( 3) C 14 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /157. BD*( 1) C 14 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 14 - H 15 2.03 0.76 0.035 18. BD ( 2) C 17 - N 18 /156. BD*( 1) C 14 - H 16 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 /107. RY*( 4) C 14 0.50 1.69 0.026 19. BD ( 3) C 17 - N 18 /145. BD*( 1) N 1 - C 14 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 14 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 14 - H 16 0.62 0.76 0.019 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.76 15.43 0.097 20. CR ( 1) N 1 / 62. RY*( 3) C 6 0.78 15.39 0.098 20. CR ( 1) N 1 / 84. RY*( 3) C 10 0.78 15.39 0.098 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.54 10.77 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.55 10.76 0.069 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.77 0.068 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.53 10.76 0.068 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.62 10.81 0.073 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.54 10.76 0.068 23. CR ( 1) C 10 / 92. RY*( 1) H 11 0.62 10.81 0.073 23. CR ( 1) C 10 / 96. RY*( 1) H 12 0.53 10.76 0.068 23. CR ( 1) C 10 /100. RY*( 1) H 13 0.54 10.76 0.068 24. CR ( 1) C 14 / 36. RY*( 9) N 1 0.74 11.12 0.081 24. CR ( 1) C 14 /114. RY*( 1) H 15 0.56 10.82 0.069 24. CR ( 1) C 14 /118. RY*( 1) H 16 0.56 10.82 0.069 24. CR ( 1) C 14 /122. RY*( 1) C 17 1.23 10.86 0.104 24. CR ( 1) C 14 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 25. CR ( 1) C 17 /105. RY*( 2) C 14 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.67 14.77 0.282 26. CR ( 1) N 18 /157. BD*( 1) C 14 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /157. BD*( 1) C 14 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.98348 -0.92248 157(v),105(v),150(v),152(v) 61(v),83(v),145(g),143(g) 144(g) 2. BD ( 1) N 1 - C 6 1.98447 -0.91989 82(v),104(v),148(v),153(v) 155(v),39(v),142(g),144(g) 145(g) 3. BD ( 1) N 1 - C 10 1.98448 -0.91989 60(v),104(v),146(v),149(v) 156(v),39(v),142(g),143(g) 145(g) 4. BD ( 1) N 1 - C 14 1.97752 -0.92465 160(v),158(v),38(v),147(v) 151(v),154(v),83(v),61(v) 124(v),143(g),144(g) 5. BD ( 1) C 2 - H 3 1.99104 -0.72682 144(v) 6. BD ( 1) C 2 - H 4 1.98977 -0.72533 145(v) 7. BD ( 1) C 2 - H 5 1.99105 -0.72685 143(v) 8. BD ( 1) C 6 - H 7 1.99102 -0.72200 144(v) 9. BD ( 1) C 6 - H 8 1.98998 -0.72020 142(v) 10. BD ( 1) C 6 - H 9 1.98978 -0.72142 145(v) 11. BD ( 1) C 10 - H 11 1.98997 -0.72018 142(v) 12. BD ( 1) C 10 - H 12 1.99103 -0.72199 143(v) 13. BD ( 1) C 10 - H 13 1.98976 -0.72141 145(v) 14. BD ( 1) C 14 - H 15 1.97036 -0.73994 159(v),158(v),143(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97037 -0.73996 159(v),158(v),144(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98885 -0.91556 158(g),132(v),142(v),156(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21715 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50918 155(v),156(v) 19. BD ( 3) C 17 - N 18 1.96831 -0.50992 145(v),156(v),155(v),107(v) 20. CR ( 1) N 1 1.99950 -14.50024 84(v),62(v),40(v) 21. CR ( 1) C 2 1.99946 -10.30710 52(v),56(v),48(v) 22. CR ( 1) C 6 1.99945 -10.30167 74(v),78(v),70(v) 23. CR ( 1) C 10 1.99945 -10.30167 92(v),100(v),96(v) 24. CR ( 1) C 14 1.99915 -10.34243 158(v),122(v),36(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27370 105(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25136 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68175 122(v),157(v),126(v) 28. RY*( 1) N 1 0.00075 1.51347 29. RY*( 2) N 1 0.00075 1.57333 30. RY*( 3) N 1 0.00068 1.71706 31. RY*( 4) N 1 0.00065 1.94684 32. RY*( 5) N 1 0.00061 1.72962 33. RY*( 6) N 1 0.00057 2.03565 34. RY*( 7) N 1 0.00040 1.26622 35. RY*( 8) N 1 0.00022 1.12345 36. RY*( 9) N 1 0.00021 0.77735 37. RY*( 10) N 1 0.00001 3.81912 38. RY*( 1) C 2 0.00309 0.67158 39. RY*( 2) C 2 0.00303 0.67735 40. RY*( 3) C 2 0.00137 0.93170 41. RY*( 4) C 2 0.00027 0.82884 42. RY*( 5) C 2 0.00002 2.12026 43. RY*( 6) C 2 0.00001 1.80878 44. RY*( 7) C 2 0.00001 2.19234 45. RY*( 8) C 2 0.00002 1.86295 46. RY*( 9) C 2 0.00001 2.13805 47. RY*( 10) C 2 0.00000 3.86327 48. RY*( 1) H 3 0.00051 0.46162 49. RY*( 2) H 3 0.00005 2.15104 50. RY*( 3) H 3 0.00005 2.15454 51. RY*( 4) H 3 0.00000 2.75742 52. RY*( 1) H 4 0.00046 0.45748 53. RY*( 2) H 4 0.00005 2.15437 54. RY*( 3) H 4 0.00006 2.15937 55. RY*( 4) H 4 0.00000 2.76465 56. RY*( 1) H 5 0.00051 0.46150 57. RY*( 2) H 5 0.00005 2.15129 58. RY*( 3) H 5 0.00005 2.15454 59. RY*( 4) H 5 0.00000 2.75748 60. RY*( 1) C 6 0.00309 0.66715 61. RY*( 2) C 6 0.00283 0.67239 62. RY*( 3) C 6 0.00149 0.89036 63. RY*( 4) C 6 0.00029 0.83083 64. RY*( 5) C 6 0.00002 2.20481 65. RY*( 6) C 6 0.00002 1.82852 66. RY*( 7) C 6 0.00002 2.11139 67. RY*( 8) C 6 0.00001 1.97592 68. RY*( 9) C 6 0.00002 2.07569 69. RY*( 10) C 6 0.00000 3.83439 70. RY*( 1) H 7 0.00050 0.46301 71. RY*( 2) H 7 0.00006 2.16406 72. RY*( 3) H 7 0.00005 2.14668 73. RY*( 4) H 7 0.00000 2.76588 74. RY*( 1) H 8 0.00062 0.50532 75. RY*( 2) H 8 0.00006 2.18082 76. RY*( 3) H 8 0.00005 2.16952 77. RY*( 4) H 8 0.00001 2.75536 78. RY*( 1) H 9 0.00048 0.46242 79. RY*( 2) H 9 0.00005 2.16547 80. RY*( 3) H 9 0.00005 2.14712 81. RY*( 4) H 9 0.00000 2.76657 82. RY*( 1) C 10 0.00309 0.66706 83. RY*( 2) C 10 0.00282 0.67185 84. RY*( 3) C 10 0.00149 0.88980 85. RY*( 4) C 10 0.00029 0.83120 86. RY*( 5) C 10 0.00002 2.20246 87. RY*( 6) C 10 0.00002 1.83114 88. RY*( 7) C 10 0.00002 2.11273 89. RY*( 8) C 10 0.00001 1.97476 90. RY*( 9) C 10 0.00002 2.07629 91. RY*( 10) C 10 0.00000 3.83358 92. RY*( 1) H 11 0.00062 0.50554 93. RY*( 2) H 11 0.00006 2.18114 94. RY*( 3) H 11 0.00005 2.16947 95. RY*( 4) H 11 0.00001 2.75523 96. RY*( 1) H 12 0.00050 0.46285 97. RY*( 2) H 12 0.00006 2.16411 98. RY*( 3) H 12 0.00005 2.14660 99. RY*( 4) H 12 0.00000 2.76601 100. RY*( 1) H 13 0.00048 0.46243 101. RY*( 2) H 13 0.00005 2.16536 102. RY*( 3) H 13 0.00005 2.14720 103. RY*( 4) H 13 0.00000 2.76654 104. RY*( 1) C 14 0.00385 0.88517 105. RY*( 2) C 14 0.00324 0.65020 106. RY*( 3) C 14 0.00181 1.19137 107. RY*( 4) C 14 0.00063 1.18255 108. RY*( 5) C 14 0.00037 1.33689 109. RY*( 6) C 14 0.00038 1.94412 110. RY*( 7) C 14 0.00004 1.99837 111. RY*( 8) C 14 0.00003 4.09788 112. RY*( 9) C 14 0.00001 1.97687 113. RY*( 10) C 14 0.00001 1.99011 114. RY*( 1) H 15 0.00094 0.47814 115. RY*( 2) H 15 0.00005 2.15919 116. RY*( 3) H 15 0.00005 2.19127 117. RY*( 4) H 15 0.00001 2.74343 118. RY*( 1) H 16 0.00094 0.47826 119. RY*( 2) H 16 0.00005 2.15924 120. RY*( 3) H 16 0.00005 2.19140 121. RY*( 4) H 16 0.00001 2.74339 122. RY*( 1) C 17 0.01850 0.52120 123. RY*( 2) C 17 0.00266 0.70679 124. RY*( 3) C 17 0.00211 0.69709 125. RY*( 4) C 17 0.00086 0.93486 126. RY*( 5) C 17 0.00009 3.80537 127. RY*( 6) C 17 0.00003 1.72258 128. RY*( 7) C 17 0.00002 2.41751 129. RY*( 8) C 17 0.00001 2.26264 130. RY*( 9) C 17 0.00001 1.86578 131. RY*( 10) C 17 0.00000 1.71748 132. RY*( 1) N 18 0.00222 1.54135 133. RY*( 2) N 18 0.00016 1.12194 134. RY*( 3) N 18 0.00002 0.98034 135. RY*( 4) N 18 0.00000 3.81624 136. RY*( 5) N 18 0.00001 0.64927 137. RY*( 6) N 18 0.00000 1.82106 138. RY*( 7) N 18 0.00000 1.69345 139. RY*( 8) N 18 0.00000 1.61319 140. RY*( 9) N 18 0.00000 1.68783 141. RY*( 10) N 18 0.00000 1.64818 142. BD*( 1) N 1 - C 2 0.01630 0.04303 143. BD*( 1) N 1 - C 6 0.01787 0.04412 144. BD*( 1) N 1 - C 10 0.01789 0.04411 145. BD*( 1) N 1 - C 14 0.04321 0.01990 146. BD*( 1) C 2 - H 3 0.00469 0.26291 147. BD*( 1) C 2 - H 4 0.00405 0.26689 148. BD*( 1) C 2 - H 5 0.00469 0.26303 149. BD*( 1) C 6 - H 7 0.00443 0.26682 150. BD*( 1) C 6 - H 8 0.00554 0.27693 151. BD*( 1) C 6 - H 9 0.00411 0.26955 152. BD*( 1) C 10 - H 11 0.00555 0.27690 153. BD*( 1) C 10 - H 12 0.00443 0.26691 154. BD*( 1) C 10 - H 13 0.00411 0.26959 155. BD*( 1) C 14 - H 15 0.01272 0.24904 156. BD*( 1) C 14 - H 16 0.01272 0.24900 157. BD*( 1) C 14 - C 17 0.02338 0.25340 158. BD*( 1) C 17 - N 18 0.00989 0.71769 159. BD*( 2) C 17 - N 18 0.02867 -0.07048 160. BD*( 3) C 17 - N 18 0.01518 -0.07043 ------------------------------- Total Lewis 53.68750 ( 99.4213%) Valence non-Lewis 0.23942 ( 0.4434%) Rydberg non-Lewis 0.07308 ( 0.1353%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19-O ct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3 )3(CH2CN) MO\\1,1\N,0,-0.48587914,0.19643081,0.02223051\C,0,-0.0247447 ,0.91638256,-1.22483318\H,0,-0.40314165,1.93881113,-1.20582798\H,0,1.0 6477543,0.92333647,-1.23614578\H,0,-0.40271932,0.3886923,-2.10088768\C ,0,0.03724466,0.91945303,1.2455318\H,0,-0.34015382,1.94249784,1.237866 67\H,0,-0.30360451,0.39760961,2.13926629\H,0,1.12606037,0.92155764,1.2 0217992\C,0,0.03742418,-1.22448091,0.00853391\H,0,-0.30615378,-1.73801 712,0.90605175\H,0,-0.33712259,-1.7294403,-0.8824196\H,0,1.12624387,-1 .18718138,-0.01169526\C,0,-2.0116461,0.19435996,0.02683164\H,0,-2.3478 8382,-0.30364143,-0.88690884\H,0,-2.34686259,1.23501686,0.00240286\C,0 ,-2.54819281,-0.48489985,1.20245506\N,0,-2.95254338,-1.02894761,2.1433 2097\\Version=EM64L-G09RevC.01\State=1-A\HF=-306.3937693\RMSD=3.080e-0 9\Dipole=1.3901296,0.8969695,-1.552313\Quadrupole=0.4384556,0.5518303, -0.9902859,-1.4083343,2.4370865,1.3365725\PG=C01 [X(C5H11N2)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 2 minutes 18.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:51:08 2012.