Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)3CH2OH +\DW_NCH33CH2OH_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NCH33CH2OH + OPT ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.48831 -1.64681 0.00699 C 0.02824 -3.11108 -0.00419 H -0.37094 -3.54465 -0.92451 H -0.41939 -3.59482 0.86919 C 0.02124 -0.94334 -1.22716 H -0.29424 0.09943 -1.19083 H 1.10734 -1.01726 -1.24276 H -0.39918 -1.4303 -2.10772 C -1.99188 -1.67352 0.00414 H -2.3449 -2.16576 0.91128 H -2.36264 -0.64881 -0.02739 H -2.33801 -2.21689 -0.87594 C 0.01458 -0.93878 1.23547 H -0.35792 0.08563 1.22973 H -0.35227 -1.4589 2.12186 H 1.10337 -0.93695 1.21567 O 1.40136 -3.1377 -0.03309 H 1.76872 -3.36124 0.83276 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.488306 -1.646811 0.006994 2 6 0 0.028243 -3.111078 -0.004193 3 1 0 -0.370939 -3.544651 -0.924512 4 1 0 -0.419385 -3.594816 0.869186 5 6 0 0.021240 -0.943341 -1.227159 6 1 0 -0.294236 0.099427 -1.190831 7 1 0 1.107341 -1.017258 -1.242761 8 1 0 -0.399185 -1.430298 -2.107723 9 6 0 -1.991878 -1.673519 0.004142 10 1 0 -2.344900 -2.165759 0.911285 11 1 0 -2.362644 -0.648807 -0.027386 12 1 0 -2.338013 -2.216893 -0.875942 13 6 0 0.014584 -0.938777 1.235466 14 1 0 -0.357920 0.085628 1.229729 15 1 0 -0.352267 -1.458900 2.121856 16 1 0 1.103366 -0.936953 1.215672 17 8 0 1.401364 -3.137697 -0.033094 18 1 0 1.768720 -3.361240 0.832765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552748 0.000000 3 H 2.117374 1.092849 0.000000 4 H 2.131396 1.094150 1.795054 0.000000 5 C 1.509185 2.488932 2.648058 3.408685 0.000000 6 H 2.126451 3.437942 3.654602 4.231638 1.090051 7 H 2.122337 2.661313 2.945218 3.665381 1.088725 8 H 2.127639 2.726272 2.423071 3.680698 1.090541 9 C 1.503812 2.479422 2.644045 2.629148 2.470204 10 H 2.129317 2.713583 3.027873 2.398246 3.415533 11 H 2.123756 3.432151 3.627346 3.641300 2.684979 12 H 2.127437 2.675571 2.373749 2.936882 2.703954 13 C 1.504445 2.501166 3.406569 2.716070 2.462637 14 H 2.124483 3.448277 4.221356 3.698572 2.690509 15 H 2.127548 2.719295 3.692027 2.477060 3.408989 16 H 2.120901 2.714918 3.681583 3.082703 2.671790 17 O 2.407321 1.373683 2.025165 2.082833 2.854072 18 H 2.952173 1.947393 2.774851 2.200838 3.625356 6 7 8 9 10 6 H 0.000000 7 H 1.792792 0.000000 8 H 1.786551 1.785604 0.000000 9 C 2.730071 3.404498 2.656276 0.000000 10 H 3.708797 4.228112 3.666213 1.090794 0.000000 11 H 2.488326 3.695090 2.965418 1.090182 1.783973 12 H 3.105080 3.666626 2.427977 1.090693 1.787971 13 C 2.657094 2.709591 3.404366 2.466150 2.679131 14 H 2.421437 3.078402 3.665832 2.695641 3.019642 15 H 3.661372 3.694069 4.229936 2.686838 2.436333 16 H 2.969618 2.459747 3.680490 3.404537 3.673303 17 O 3.833325 2.458862 3.234389 3.695848 3.983843 18 H 4.508541 3.199919 4.132169 4.204416 4.284531 11 12 13 14 15 11 H 0.000000 12 H 1.783129 0.000000 13 C 2.707413 3.409741 0.000000 14 H 2.477630 3.695433 1.090044 0.000000 15 H 3.052394 3.674852 1.091236 1.783672 0.000000 16 H 3.693433 4.225658 1.088964 1.783599 1.792335 17 O 4.512467 3.942234 2.892690 3.883249 3.246135 18 H 5.016505 4.592871 3.017862 4.069530 3.127177 16 17 18 16 H 0.000000 17 O 2.547841 0.000000 18 H 2.542928 0.966765 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527272 2.6802788 2.6737292 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9035976044 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707973 A.U. after 13 cycles NFock= 13 Conv=0.89D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17540 -0.92490 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06445 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02877 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07485 0.29047 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31335 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53803 0.54801 0.56263 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64452 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68393 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75660 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83376 0.89922 0.99089 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19245 1.26025 1.26838 1.27811 1.30632 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43196 1.55184 1.60222 Alpha virt. eigenvalues -- 1.60802 1.62959 1.63729 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69913 1.72328 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85772 1.86329 1.87872 1.89284 Alpha virt. eigenvalues -- 1.90825 1.91286 1.91718 1.93146 1.93499 Alpha virt. eigenvalues -- 2.05321 2.11107 2.11931 2.14374 2.20439 Alpha virt. eigenvalues -- 2.22418 2.23115 2.27105 2.39907 2.40658 Alpha virt. eigenvalues -- 2.41762 2.44843 2.45106 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53002 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70204 2.73456 2.74437 2.74783 Alpha virt. eigenvalues -- 2.76835 2.81840 2.97623 3.03967 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25585 3.28284 3.31122 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98777 4.31197 4.33469 4.34017 4.34737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41095 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX 0.00006 -0.00007 0.00002 -0.00001 0.00000 4 2PY 0.00000 0.00009 -0.00004 0.00000 0.00000 5 2PZ 0.00004 0.00002 0.00000 0.00000 0.00002 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX -0.00032 0.00010 0.00032 -0.00054 0.00016 8 3PY -0.00009 -0.00002 -0.00120 -0.00007 0.00041 9 3PZ -0.00035 -0.00001 -0.00007 -0.00002 0.00043 10 4XX -0.00003 -0.00837 -0.00007 -0.00043 -0.00002 11 4YY -0.00002 -0.00836 -0.00030 0.00002 -0.00008 12 4ZZ 0.00002 -0.00836 -0.00009 0.00002 -0.00026 13 4XY 0.00004 0.00000 0.00009 -0.00002 -0.00007 14 4XZ -0.00002 0.00000 0.00000 0.00000 -0.00014 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 16 2 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 17 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 18 2PX 0.00036 -0.00005 0.00049 0.00007 -0.00001 19 2PY -0.00002 0.00021 0.00082 -0.00001 -0.00008 20 2PZ -0.00008 0.00000 0.00005 0.00000 -0.00013 21 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 22 3PX -0.00118 0.00013 0.00043 -0.00189 0.00062 23 3PY 0.00001 0.00006 -0.00198 0.00022 0.00087 24 3PZ 0.00054 -0.00002 0.00027 0.00003 0.00126 25 4XX 0.00012 0.00005 -0.00842 -0.00009 -0.00011 26 4YY 0.00002 0.00026 -0.00888 -0.00010 -0.00006 27 4ZZ 0.00003 -0.00001 -0.00858 -0.00013 -0.00015 28 4XY 0.00001 -0.00011 0.00006 -0.00008 0.00000 29 4XZ -0.00004 0.00000 0.00000 0.00001 -0.00002 30 4YZ -0.00001 0.00000 -0.00003 0.00000 0.00008 31 3 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 32 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 33 3PX -0.00004 0.00001 -0.00005 0.00011 0.00000 34 3PY 0.00000 -0.00006 0.00006 -0.00001 0.00000 35 3PZ -0.00005 -0.00001 -0.00010 -0.00002 0.00004 36 4 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 37 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 38 3PX -0.00002 0.00001 -0.00007 0.00010 -0.00006 39 3PY -0.00003 -0.00006 0.00003 -0.00001 -0.00007 40 3PZ 0.00003 0.00000 0.00012 0.00002 -0.00006 41 5 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 42 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 43 2PX 0.00003 -0.00009 -0.00003 0.00013 -0.00005 44 2PY -0.00003 -0.00013 0.00017 0.00001 -0.00007 45 2PZ 0.00001 0.00022 0.00000 -0.00001 -0.00011 46 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 47 3PX 0.00033 -0.00001 0.00032 -0.00142 0.00046 48 3PY 0.00017 0.00009 -0.00156 -0.00013 0.00058 49 3PZ -0.00003 -0.00006 0.00012 0.00017 0.00122 50 4XX 0.00001 0.00005 -0.00016 -0.00002 -0.00014 51 4YY 0.00003 0.00007 -0.00004 -0.00013 -0.00014 52 4ZZ -0.00001 0.00019 -0.00013 -0.00011 0.00003 53 4XY -0.00004 0.00005 -0.00002 0.00005 -0.00001 54 4XZ 0.00003 -0.00009 0.00000 -0.00007 0.00001 55 4YZ 0.00001 -0.00011 -0.00008 -0.00002 0.00002 56 6 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 57 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 58 3PX -0.00002 0.00001 0.00001 0.00010 -0.00004 59 3PY 0.00001 0.00004 -0.00003 0.00002 -0.00002 60 3PZ 0.00000 -0.00004 0.00000 -0.00001 -0.00006 61 7 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 62 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 63 3PX 0.00005 0.00003 -0.00001 -0.00002 -0.00001 64 3PY 0.00003 0.00002 0.00007 0.00001 -0.00004 65 3PZ -0.00002 -0.00004 0.00002 0.00000 -0.00008 66 8 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 67 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 68 3PX 0.00000 0.00001 -0.00004 0.00007 0.00001 69 3PY -0.00002 0.00001 0.00010 -0.00001 0.00001 70 3PZ 0.00002 -0.00005 -0.00003 -0.00002 0.00001 71 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00260 72 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 73 2PX -0.00002 0.00028 -0.00005 0.00088 -0.00004 74 2PY -0.00003 0.00001 0.00012 -0.00002 -0.00006 75 2PZ 0.00001 0.00000 0.00000 0.00001 -0.00011 76 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 77 3PX -0.00025 -0.00002 0.00044 -0.00132 0.00066 78 3PY 0.00027 0.00001 -0.00109 0.00012 0.00059 79 3PZ 0.00002 0.00000 0.00003 -0.00001 0.00110 80 4XX -0.00001 0.00027 -0.00006 -0.00896 -0.00007 81 4YY 0.00002 0.00001 -0.00005 -0.00881 -0.00016 82 4ZZ 0.00001 0.00001 -0.00014 -0.00881 -0.00012 83 4XY 0.00002 0.00001 -0.00008 0.00000 0.00005 84 4XZ 0.00002 0.00000 0.00000 0.00000 0.00009 85 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 86 10 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 87 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 88 3PX 0.00001 -0.00005 -0.00004 0.00001 -0.00003 89 3PY -0.00001 -0.00001 0.00007 -0.00009 -0.00005 90 3PZ 0.00000 0.00001 0.00002 0.00016 -0.00005 91 11 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 92 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 93 3PX 0.00000 -0.00005 0.00001 0.00001 -0.00004 94 3PY 0.00001 0.00002 -0.00001 0.00018 -0.00003 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 96 12 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 97 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 98 3PX 0.00000 -0.00005 -0.00003 0.00001 -0.00001 99 3PY -0.00001 -0.00001 0.00006 -0.00010 0.00002 100 3PZ 0.00000 -0.00001 -0.00002 -0.00015 0.00002 101 13 C 1S 0.00001 0.00000 -0.00018 -0.00277 0.99298 102 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 103 2PX 0.00001 -0.00009 -0.00005 0.00013 -0.00031 104 2PY -0.00004 -0.00013 0.00017 0.00001 -0.00044 105 2PZ -0.00004 -0.00022 0.00001 0.00000 -0.00069 106 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 107 3PX 0.00000 0.00000 0.00038 -0.00144 0.00040 108 3PY 0.00001 0.00008 -0.00151 -0.00019 0.00060 109 3PZ -0.00005 0.00007 -0.00024 -0.00015 0.00104 110 4XX 0.00003 0.00005 -0.00017 0.00000 -0.00883 111 4YY 0.00005 0.00007 -0.00006 -0.00011 -0.00885 112 4ZZ 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-0.00005 0.00001 132 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 133 2PX -0.00055 -0.00001 0.00015 0.00004 0.00000 134 2PY -0.00017 0.00000 0.00000 0.00004 -0.00003 135 2PZ 0.00096 0.00000 -0.00001 0.00000 -0.00001 136 3S 0.01196 -0.00039 0.00276 0.00146 -0.00079 137 3PX -0.00048 0.00018 -0.00033 -0.00057 0.00037 138 3PY 0.00009 -0.00010 0.00033 -0.00012 -0.00007 139 3PZ -0.00013 0.00000 -0.00023 -0.00005 -0.00010 140 4XX -0.00808 0.00001 -0.00083 -0.00008 0.00000 141 4YY -0.00802 0.00003 -0.00010 -0.00016 0.00003 142 4ZZ -0.00798 0.00007 -0.00020 -0.00017 0.00001 143 4XY -0.00001 0.00004 -0.00002 0.00001 0.00002 144 4XZ 0.00005 0.00000 0.00001 -0.00001 0.00004 145 4YZ -0.00002 0.00000 0.00004 0.00000 0.00004 146 18 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 147 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 148 3PX 0.00012 -0.00001 -0.00018 -0.00001 0.00004 149 3PY -0.00004 0.00000 0.00002 0.00002 -0.00003 150 3PZ 0.00012 0.00001 -0.00006 -0.00002 -0.00001 6 7 8 9 10 O O O O O 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3PY 0.00000 0.00000 0.00000 0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 131 17 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00143 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 136 3S 0.00000 0.00136 0.00000 0.00000 0.00000 137 3PX 0.00001 -0.00004 0.00000 0.00000 0.00000 138 3PY -0.00021 0.00766 0.00000 0.00007 0.00003 139 3PZ -0.00010 0.00038 0.00000 0.00001 0.00000 140 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 147 2S 0.00006 0.00019 0.00000 0.00001 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49914 133 2PX 0.00000 0.00000 0.56145 134 2PY 0.00000 0.00000 0.00000 0.80445 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.66236 136 3S -0.03922 0.42872 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.14700 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.28473 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.20013 140 4XX -0.00054 0.00024 0.00000 0.00000 0.00000 141 4YY -0.00041 -0.00451 0.00000 0.00000 0.00000 142 4ZZ -0.00036 -0.00620 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.01142 0.00480 0.07462 147 2S 0.00037 -0.00623 0.00287 0.00114 0.02047 148 3PX -0.00005 0.00071 0.00070 0.00020 0.00285 149 3PY -0.00003 0.00035 0.00018 0.00267 0.00114 150 3PZ -0.00048 0.00619 0.00236 0.00105 0.00304 136 137 138 139 140 136 3S 0.71558 137 3PX 0.00000 0.15819 138 3PY 0.00000 0.00000 0.40311 139 3PZ 0.00000 0.00000 0.00000 0.24631 140 4XX -0.00380 0.00000 0.00000 0.00000 0.00171 141 4YY -0.00552 0.00000 0.00000 0.00000 0.00002 142 4ZZ -0.01452 0.00000 0.00000 0.00000 -0.00009 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01751 0.00653 0.00511 0.08437 -0.00143 147 2S -0.03457 0.00259 0.00193 0.03895 -0.00131 148 3PX -0.00005 0.00153 0.00009 0.00128 -0.00003 149 3PY 0.00037 0.00004 0.00441 0.00054 -0.00002 150 3PZ 0.00496 0.00076 0.00048 0.00019 -0.00014 141 142 143 144 145 141 4YY 0.00050 142 4ZZ -0.00001 0.00229 143 4XY 0.00000 0.00000 0.00093 144 4XZ 0.00000 0.00000 0.00000 0.00152 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 146 18 H 1S -0.00069 0.00762 -0.00007 -0.00042 0.00060 147 2S -0.00034 0.00432 -0.00001 -0.00004 0.00005 148 3PX -0.00002 0.00019 0.00001 0.00015 0.00002 149 3PY 0.00003 0.00006 -0.00010 -0.00001 0.00022 150 3PZ -0.00006 0.00011 -0.00002 0.00007 0.00006 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00074 149 3PY 0.00000 0.00000 0.00000 0.00094 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00163 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78156 3 2PX 0.82030 4 2PY 0.82710 5 2PZ 0.82136 6 3S 0.89038 7 3PX 0.40316 8 3PY 0.42756 9 3PZ 0.41957 10 4XX -0.00240 11 4YY -0.00281 12 4ZZ -0.00287 13 4XY 0.00832 14 4XZ 0.00942 15 4YZ 0.01055 16 2 C 1S 1.99218 17 2S 0.70328 18 2PX 0.62439 19 2PY 0.58823 20 2PZ 0.79498 21 3S 0.48662 22 3PX 0.10732 23 3PY 0.15195 24 3PZ 0.33340 25 4XX 0.00713 26 4YY -0.00555 27 4ZZ -0.00740 28 4XY 0.02034 29 4XZ 0.01565 30 4YZ 0.00733 31 3 H 1S 0.53482 32 2S 0.27940 33 3PX 0.00190 34 3PY 0.00282 35 3PZ 0.00634 36 4 H 1S 0.53552 37 2S 0.29272 38 3PX 0.00258 39 3PY 0.00311 40 3PZ 0.00575 41 5 C 1S 1.99208 42 2S 0.69437 43 2PX 0.75274 44 2PY 0.71674 45 2PZ 0.62346 46 3S 0.60789 47 3PX 0.33561 48 3PY 0.29400 49 3PZ 0.18656 50 4XX -0.00704 51 4YY -0.00764 52 4ZZ -0.00577 53 4XY 0.00416 54 4XZ 0.00633 55 4YZ 0.00930 56 6 H 1S 0.52614 57 2S 0.28513 58 3PX 0.00255 59 3PY 0.00767 60 3PZ 0.00166 61 7 H 1S 0.52185 62 2S 0.26507 63 3PX 0.00832 64 3PY 0.00219 65 3PZ 0.00170 66 8 H 1S 0.52651 67 2S 0.28607 68 3PX 0.00286 69 3PY 0.00292 70 3PZ 0.00609 71 9 C 1S 1.99207 72 2S 0.69367 73 2PX 0.56641 74 2PY 0.76456 75 2PZ 0.76412 76 3S 0.60572 77 3PX 0.11250 78 3PY 0.35281 79 3PZ 0.34807 80 4XX -0.00088 81 4YY -0.00864 82 4ZZ -0.00864 83 4XY 0.00574 84 4XZ 0.00554 85 4YZ 0.00652 86 10 H 1S 0.52618 87 2S 0.28458 88 3PX 0.00239 89 3PY 0.00342 90 3PZ 0.00609 91 11 H 1S 0.52452 92 2S 0.27957 93 3PX 0.00241 94 3PY 0.00720 95 3PZ 0.00230 96 12 H 1S 0.52562 97 2S 0.28174 98 3PX 0.00235 99 3PY 0.00367 100 3PZ 0.00590 101 13 C 1S 1.99207 102 2S 0.69352 103 2PX 0.74782 104 2PY 0.71833 105 2PZ 0.62847 106 3S 0.60598 107 3PX 0.32762 108 3PY 0.30669 109 3PZ 0.18836 110 4XX -0.00692 111 4YY -0.00797 112 4ZZ -0.00559 113 4XY 0.00443 114 4XZ 0.00585 115 4YZ 0.00985 116 14 H 1S 0.52476 117 2S 0.27898 118 3PX 0.00272 119 3PY 0.00748 120 3PZ 0.00167 121 15 H 1S 0.52686 122 2S 0.29058 123 3PX 0.00271 124 3PY 0.00301 125 3PZ 0.00611 126 16 H 1S 0.52468 127 2S 0.28121 128 3PX 0.00816 129 3PY 0.00219 130 3PZ 0.00169 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.85054 134 2PY 1.11531 135 2PZ 0.96779 136 3S 0.97698 137 3PX 0.41863 138 3PY 0.71555 139 3PZ 0.55237 140 4XX 0.01044 141 4YY -0.01126 142 4ZZ -0.00709 143 4XY 0.00332 144 4XZ 0.00509 145 4YZ 0.00207 146 18 H 1S 0.48413 147 2S 0.12164 148 3PX 0.00909 149 3PY 0.01096 150 3PZ 0.01976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962852 0.165904 -0.048974 -0.039493 0.234241 -0.029293 2 C 0.165904 4.733975 0.402648 0.386350 -0.039809 0.003543 3 H -0.048974 0.402648 0.530552 -0.033451 -0.004802 -0.000042 4 H -0.039493 0.386350 -0.033451 0.556284 0.004341 -0.000158 5 C 0.234241 -0.039809 -0.004802 0.004341 4.938261 0.391116 6 H -0.029293 0.003543 -0.000042 -0.000158 0.391116 0.505077 7 H -0.028622 -0.005801 -0.000240 0.000337 0.389122 -0.022298 8 H -0.030280 -0.002213 0.003716 -0.000023 0.389072 -0.024010 9 C 0.232365 -0.035593 -0.000492 0.000312 -0.043572 -0.003284 10 H -0.029726 -0.003342 -0.000400 0.003946 0.003940 -0.000009 11 H -0.027541 0.002800 -0.000247 -0.000068 -0.002434 0.003094 12 H -0.029916 -0.002564 0.004624 -0.000731 -0.003423 -0.000321 13 C 0.225070 -0.033160 0.004591 -0.005392 -0.046597 -0.003246 14 H -0.028513 0.003677 -0.000144 -0.000040 -0.003364 0.003398 15 H -0.030475 -0.002095 -0.000034 0.003613 0.003935 0.000049 16 H -0.032514 -0.003732 0.000226 0.000186 -0.002798 -0.000538 17 O -0.062564 0.274734 -0.037694 -0.025103 -0.004480 0.000073 18 H 0.000488 -0.025481 0.005452 -0.011229 0.000025 -0.000005 7 8 9 10 11 12 1 N -0.028622 -0.030280 0.232365 -0.029726 -0.027541 -0.029916 2 C -0.005801 -0.002213 -0.035593 -0.003342 0.002800 -0.002564 3 H -0.000240 0.003716 -0.000492 -0.000400 -0.000247 0.004624 4 H 0.000337 -0.000023 0.000312 0.003946 -0.000068 -0.000731 5 C 0.389122 0.389072 -0.043572 0.003940 -0.002434 -0.003423 6 H -0.022298 -0.024010 -0.003284 -0.000009 0.003094 -0.000321 7 H 0.473989 -0.021560 0.003707 -0.000182 0.000006 0.000017 8 H -0.021560 0.506185 -0.002722 0.000043 -0.000518 0.003261 9 C 0.003707 -0.002722 4.920477 0.389134 0.391296 0.389736 10 H -0.000182 0.000043 0.389134 0.506263 -0.023208 -0.023638 11 H 0.000006 -0.000518 0.391296 -0.023208 0.496934 -0.023138 12 H 0.000017 0.003261 0.389736 -0.023638 -0.023138 0.501408 13 C -0.003000 0.003874 -0.042114 -0.003093 -0.003453 0.004071 14 H -0.000308 0.000019 -0.002646 -0.000386 0.002950 0.000010 15 H 0.000014 -0.000202 -0.003159 0.003267 -0.000344 0.000004 16 H 0.003208 0.000042 0.004100 0.000036 -0.000054 -0.000187 17 O 0.011022 -0.000240 0.002112 0.000026 -0.000081 0.000045 18 H -0.000289 0.000003 -0.000082 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 N 0.225070 -0.028513 -0.030475 -0.032514 -0.062564 0.000488 2 C -0.033160 0.003677 -0.002095 -0.003732 0.274734 -0.025481 3 H 0.004591 -0.000144 -0.000034 0.000226 -0.037694 0.005452 4 H -0.005392 -0.000040 0.003613 0.000186 -0.025103 -0.011229 5 C -0.046597 -0.003364 0.003935 -0.002798 -0.004480 0.000025 6 H -0.003246 0.003398 0.000049 -0.000538 0.000073 -0.000005 7 H -0.003000 -0.000308 0.000014 0.003208 0.011022 -0.000289 8 H 0.003874 0.000019 -0.000202 0.000042 -0.000240 0.000003 9 C -0.042114 -0.002646 -0.003159 0.004100 0.002112 -0.000082 10 H -0.003093 -0.000386 0.003267 0.000036 0.000026 -0.000013 11 H -0.003453 0.002950 -0.000344 -0.000054 -0.000081 0.000003 12 H 0.004071 0.000010 0.000004 -0.000187 0.000045 0.000004 13 C 4.942789 0.392164 0.387541 0.386618 -0.000107 0.001967 14 H 0.392164 0.493664 -0.023184 -0.021879 0.000203 -0.000018 15 H 0.387541 -0.023184 0.514747 -0.023885 -0.000480 -0.000044 16 H 0.386618 -0.021879 -0.023885 0.498310 0.010598 0.000201 17 O -0.000107 0.000203 -0.000480 0.010598 8.022634 0.297585 18 H 0.001967 -0.000018 -0.000044 0.000201 0.297585 0.377020 Mulliken charges: 1 1 N -0.403010 2 C 0.180159 3 H 0.174712 4 H 0.160320 5 C -0.202774 6 H 0.176856 7 H 0.200876 8 H 0.175553 9 C -0.199573 10 H 0.177342 11 H 0.184003 12 H 0.180736 13 C -0.208523 14 H 0.184396 15 H 0.170734 16 H 0.182064 17 O -0.488285 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403010 2 C 0.515191 5 C 0.350511 9 C 0.342508 13 C 0.328671 17 O -0.133871 Electronic spatial extent (au): = 1258.6747 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3639 Y= -8.5993 Z= 1.4760 Tot= 9.0396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2191 YY= -14.0303 ZZ= -29.6314 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9255 YY= 10.2633 ZZ= -5.3378 XY= 3.3154 XZ= 3.0893 YZ= -5.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0401 YYY= 137.8598 ZZZ= -0.0779 XYY= 3.3108 XXY= 53.4448 XXZ= 5.4275 XZZ= 8.5677 YZZ= 54.8464 YYZ= 18.1587 XYZ= -10.7686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.3005 YYYY= -802.4002 ZZZZ= -177.2723 XXXY= -3.0483 XXXZ= 10.0435 YYYX= -8.4313 YYYZ= -62.0074 ZZZX= 1.5664 ZZZY= -1.3661 XXYY= -181.7330 XXZZ= -74.8224 YYZZ= -166.6778 XXYZ= -18.9774 YYXZ= 36.6684 ZZXY= -3.8786 N-N= 2.849035976044D+02 E-N=-1.231893323085D+03 KE= 2.866400923960D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351287 29.027824 2 O -14.637525 21.960084 3 O -10.470738 15.888912 4 O -10.412724 15.883936 5 O -10.410946 15.883881 6 O -10.404197 15.883932 7 O -1.244035 2.354019 8 O -1.175400 1.984425 9 O -0.924903 1.422248 10 O -0.919506 1.421132 11 O -0.903886 1.626824 12 O -0.803283 1.580090 13 O -0.734577 1.536172 14 O -0.708024 1.244318 15 O -0.697218 1.266497 16 O -0.669458 1.337275 17 O -0.635627 1.333424 18 O -0.603440 1.141979 19 O -0.594833 1.252776 20 O -0.583683 1.358581 21 O -0.577594 1.185332 22 O -0.574779 1.227057 23 O -0.572409 1.231048 24 O -0.529308 2.014118 25 O -0.487618 2.274161 26 V -0.124599 1.110276 27 V -0.097233 1.335611 28 V -0.068003 1.404307 29 V -0.064448 1.357638 30 V -0.061563 1.746276 31 V -0.050452 1.450365 32 V -0.028771 1.349675 33 V -0.025047 1.389245 34 V -0.018765 1.512209 35 V -0.011985 1.090424 36 V 0.000242 1.312728 37 V 0.006051 1.111321 38 V 0.010628 1.309031 39 V 0.023056 1.305663 40 V 0.037364 1.154882 41 V 0.046706 1.134259 42 V 0.074853 1.979363 43 V 0.290470 1.712215 44 V 0.296784 1.832754 45 V 0.300717 1.836689 46 V 0.313353 1.716581 47 V 0.332279 2.453496 48 V 0.372707 2.480420 49 V 0.421997 1.879982 50 V 0.430418 1.803912 51 V 0.464834 1.872711 52 V 0.538028 2.609361 53 V 0.548015 2.598080 54 V 0.562632 2.770800 55 V 0.584316 2.219039 56 V 0.596212 2.353708 57 V 0.623997 2.255883 58 V 0.644516 2.400617 59 V 0.664565 2.330785 60 V 0.667805 2.386725 61 V 0.683931 2.185061 62 V 0.694515 2.309115 63 V 0.708255 2.312665 64 V 0.722083 2.207913 65 V 0.731610 2.517960 66 V 0.740143 2.493143 67 V 0.742188 2.439591 68 V 0.756601 2.544523 69 V 0.775134 2.530831 70 V 0.780944 2.531573 71 V 0.833755 2.829767 72 V 0.899218 3.144205 73 V 0.990894 2.654092 74 V 1.038145 2.401649 75 V 1.060746 2.419548 76 V 1.192449 2.555318 77 V 1.260253 2.474274 78 V 1.268384 2.488120 79 V 1.278106 2.570991 80 V 1.306316 2.569954 81 V 1.314718 2.586001 82 V 1.429412 2.723630 83 V 1.431963 2.727061 84 V 1.551840 3.181646 85 V 1.602216 3.023220 86 V 1.608016 3.089910 87 V 1.629586 3.177113 88 V 1.637291 3.129956 89 V 1.649769 3.208288 90 V 1.656250 2.979315 91 V 1.689734 3.239233 92 V 1.699131 3.456879 93 V 1.723279 3.259911 94 V 1.824014 2.908538 95 V 1.825228 3.008297 96 V 1.836838 2.911566 97 V 1.857722 3.312266 98 V 1.863292 3.239023 99 V 1.878719 3.248362 100 V 1.892842 3.426598 101 V 1.908247 3.286333 102 V 1.912861 3.223077 103 V 1.917182 3.300896 104 V 1.931464 3.176938 105 V 1.934993 3.318008 106 V 2.053214 3.507159 107 V 2.111068 3.441875 108 V 2.119312 3.458793 109 V 2.143743 3.477233 110 V 2.204387 3.393064 111 V 2.224185 3.407054 112 V 2.231153 3.434083 113 V 2.271054 3.528651 114 V 2.399074 3.662420 115 V 2.406575 3.749889 116 V 2.417618 3.647346 117 V 2.448428 3.594045 118 V 2.451062 3.622770 119 V 2.461290 3.714988 120 V 2.476839 3.640814 121 V 2.489378 3.754507 122 V 2.505345 3.879131 123 V 2.530015 3.877336 124 V 2.637058 4.286791 125 V 2.669083 3.798154 126 V 2.684662 3.957998 127 V 2.702044 3.959951 128 V 2.734561 4.104637 129 V 2.744372 4.158801 130 V 2.747827 4.176021 131 V 2.768350 4.278024 132 V 2.818401 4.288082 133 V 2.976233 4.922306 134 V 3.039667 4.970695 135 V 3.049561 4.958288 136 V 3.068332 5.016161 137 V 3.210190 5.058752 138 V 3.221863 5.098426 139 V 3.223536 5.206817 140 V 3.238828 5.190656 141 V 3.255847 5.142652 142 V 3.282840 5.636712 143 V 3.311223 5.197292 144 V 3.333502 5.347349 145 V 3.797556 9.892151 146 V 3.987770 10.414444 147 V 4.311966 10.166121 148 V 4.334691 10.116059 149 V 4.340168 10.137425 150 V 4.347366 10.183545 Total kinetic energy from orbitals= 2.866400923960D+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: NCH33CH2OH + OPT Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 -14.46977 2 N 1 S Val( 2S) 1.27221 -0.81622 3 N 1 S Ryd( 3S) 0.00100 1.51659 4 N 1 S Ryd( 4S) 0.00003 3.90279 5 N 1 px Val( 2p) 1.33883 -0.48952 6 N 1 px Ryd( 3p) 0.00084 0.80863 7 N 1 py Val( 2p) 1.36122 -0.49213 8 N 1 py Ryd( 3p) 0.00047 0.78123 9 N 1 pz Val( 2p) 1.34272 -0.48927 10 N 1 pz Ryd( 3p) 0.00038 0.80236 11 N 1 dxy Ryd( 3d) 0.00070 1.85158 12 N 1 dxz Ryd( 3d) 0.00079 1.87522 13 N 1 dyz Ryd( 3d) 0.00093 2.00249 14 N 1 dx2y2 Ryd( 3d) 0.00103 2.09896 15 N 1 dz2 Ryd( 3d) 0.00096 2.04540 16 C 2 S Cor( 1S) 1.99939 -10.36052 17 C 2 S Val( 2S) 1.01816 -0.45915 18 C 2 S Ryd( 3S) 0.00457 1.04923 19 C 2 S Ryd( 4S) 0.00008 4.14404 20 C 2 px Val( 2p) 0.76971 -0.26722 21 C 2 px Ryd( 3p) 0.00625 0.48963 22 C 2 py Val( 2p) 0.82507 -0.27367 23 C 2 py Ryd( 3p) 0.00285 0.43182 24 C 2 pz Val( 2p) 1.27227 -0.30917 25 C 2 pz Ryd( 3p) 0.00510 0.62745 26 C 2 dxy Ryd( 3d) 0.00233 1.95303 27 C 2 dxz Ryd( 3d) 0.00180 2.12840 28 C 2 dyz Ryd( 3d) 0.00066 2.07773 29 C 2 dx2y2 Ryd( 3d) 0.00205 2.06747 30 C 2 dz2 Ryd( 3d) 0.00127 2.11350 31 H 3 S Val( 1S) 0.74922 -0.09726 32 H 3 S Ryd( 2S) 0.00120 0.46587 33 H 3 px Ryd( 2p) 0.00006 2.32022 34 H 3 py Ryd( 2p) 0.00016 2.25643 35 H 3 pz Ryd( 2p) 0.00035 2.64228 36 H 4 S Val( 1S) 0.76102 -0.11532 37 H 4 S Ryd( 2S) 0.00098 0.45766 38 H 4 px Ryd( 2p) 0.00009 2.33400 39 H 4 py Ryd( 2p) 0.00020 2.26098 40 H 4 pz Ryd( 2p) 0.00029 2.58113 41 C 5 S Cor( 1S) 1.99946 -10.28104 42 C 5 S Val( 2S) 1.11561 -0.46695 43 C 5 S Ryd( 3S) 0.00133 1.11948 44 C 5 S Ryd( 4S) 0.00002 4.14325 45 C 5 px Val( 2p) 1.24340 -0.28847 46 C 5 px Ryd( 3p) 0.00319 0.51486 47 C 5 py Val( 2p) 1.17400 -0.28362 48 C 5 py Ryd( 3p) 0.00349 0.51506 49 C 5 pz Val( 2p) 0.94393 -0.26601 50 C 5 pz Ryd( 3p) 0.00326 0.44856 51 C 5 dxy Ryd( 3d) 0.00048 2.00979 52 C 5 dxz Ryd( 3d) 0.00061 2.00552 53 C 5 dyz Ryd( 3d) 0.00091 2.07170 54 C 5 dx2y2 Ryd( 3d) 0.00087 2.32734 55 C 5 dz2 Ryd( 3d) 0.00086 2.15960 56 H 6 S Val( 1S) 0.73254 -0.08631 57 H 6 S Ryd( 2S) 0.00050 0.48130 58 H 6 px Ryd( 2p) 0.00007 2.22280 59 H 6 py Ryd( 2p) 0.00037 2.78273 60 H 6 pz Ryd( 2p) 0.00005 2.12123 61 H 7 S Val( 1S) 0.71596 -0.06908 62 H 7 S Ryd( 2S) 0.00104 0.50177 63 H 7 px Ryd( 2p) 0.00039 2.85508 64 H 7 py Ryd( 2p) 0.00007 2.17210 65 H 7 pz Ryd( 2p) 0.00006 2.13680 66 H 8 S Val( 1S) 0.73334 -0.08689 67 H 8 S Ryd( 2S) 0.00051 0.48623 68 H 8 px Ryd( 2p) 0.00009 2.25738 69 H 8 py Ryd( 2p) 0.00009 2.28856 70 H 8 pz Ryd( 2p) 0.00032 2.58374 71 C 9 S Cor( 1S) 1.99946 -10.28951 72 C 9 S Val( 2S) 1.11158 -0.47377 73 C 9 S Ryd( 3S) 0.00117 1.11095 74 C 9 S Ryd( 4S) 0.00002 4.13711 75 C 9 px Val( 2p) 0.79082 -0.26120 76 C 9 px Ryd( 3p) 0.00314 0.39864 77 C 9 py Val( 2p) 1.29026 -0.30144 78 C 9 py Ryd( 3p) 0.00306 0.52701 79 C 9 pz Val( 2p) 1.28588 -0.30031 80 C 9 pz Ryd( 3p) 0.00301 0.52553 81 C 9 dxy Ryd( 3d) 0.00042 2.01354 82 C 9 dxz Ryd( 3d) 0.00041 2.01181 83 C 9 dyz Ryd( 3d) 0.00072 2.18865 84 C 9 dx2y2 Ryd( 3d) 0.00128 2.15150 85 C 9 dz2 Ryd( 3d) 0.00091 2.17481 86 H 10 S Val( 1S) 0.73252 -0.09410 87 H 10 S Ryd( 2S) 0.00058 0.47722 88 H 10 px Ryd( 2p) 0.00012 2.17703 89 H 10 py Ryd( 2p) 0.00012 2.30801 90 H 10 pz Ryd( 2p) 0.00027 2.62237 91 H 11 S Val( 1S) 0.72510 -0.08818 92 H 11 S Ryd( 2S) 0.00055 0.47395 93 H 11 px Ryd( 2p) 0.00012 2.19120 94 H 11 py Ryd( 2p) 0.00032 2.75354 95 H 11 pz Ryd( 2p) 0.00006 2.17402 96 H 12 S Val( 1S) 0.73009 -0.09188 97 H 12 S Ryd( 2S) 0.00058 0.47974 98 H 12 px Ryd( 2p) 0.00012 2.17462 99 H 12 py Ryd( 2p) 0.00013 2.33692 100 H 12 pz Ryd( 2p) 0.00026 2.59744 101 C 13 S Cor( 1S) 1.99946 -10.28746 102 C 13 S Val( 2S) 1.11200 -0.47224 103 C 13 S Ryd( 3S) 0.00128 1.10865 104 C 13 S Ryd( 4S) 0.00002 4.13892 105 C 13 px Val( 2p) 1.23659 -0.29483 106 C 13 px Ryd( 3p) 0.00310 0.50972 107 C 13 py Val( 2p) 1.17927 -0.29166 108 C 13 py Ryd( 3p) 0.00390 0.49591 109 C 13 pz Val( 2p) 0.95129 -0.27266 110 C 13 pz Ryd( 3p) 0.00314 0.44256 111 C 13 dxy Ryd( 3d) 0.00049 2.02054 112 C 13 dxz Ryd( 3d) 0.00056 1.97756 113 C 13 dyz Ryd( 3d) 0.00096 2.08686 114 C 13 dx2y2 Ryd( 3d) 0.00086 2.29816 115 C 13 dz2 Ryd( 3d) 0.00087 2.16009 116 H 14 S Val( 1S) 0.72689 -0.08818 117 H 14 S Ryd( 2S) 0.00050 0.47608 118 H 14 px Ryd( 2p) 0.00008 2.23842 119 H 14 py Ryd( 2p) 0.00036 2.75559 120 H 14 pz Ryd( 2p) 0.00005 2.12272 121 H 15 S Val( 1S) 0.73692 -0.09745 122 H 15 S Ryd( 2S) 0.00053 0.47596 123 H 15 px Ryd( 2p) 0.00008 2.22741 124 H 15 py Ryd( 2p) 0.00010 2.29133 125 H 15 pz Ryd( 2p) 0.00032 2.57985 126 H 16 S Val( 1S) 0.72712 -0.08704 127 H 16 S Ryd( 2S) 0.00139 0.48941 128 H 16 px Ryd( 2p) 0.00039 2.84469 129 H 16 py Ryd( 2p) 0.00007 2.15637 130 H 16 pz Ryd( 2p) 0.00006 2.12150 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66986 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32595 134 O 17 S Ryd( 4S) 0.00002 3.52345 135 O 17 px Val( 2p) 1.46711 -0.48290 136 O 17 px Ryd( 3p) 0.00181 0.92557 137 O 17 py Val( 2p) 1.88492 -0.48622 138 O 17 py Ryd( 3p) 0.00154 0.85519 139 O 17 pz Val( 2p) 1.69133 -0.48595 140 O 17 pz Ryd( 3p) 0.00190 1.02281 141 O 17 dxy Ryd( 3d) 0.00103 1.85176 142 O 17 dxz Ryd( 3d) 0.00155 2.12324 143 O 17 dyz Ryd( 3d) 0.00130 1.84955 144 O 17 dx2y2 Ryd( 3d) 0.00075 2.28364 145 O 17 dz2 Ryd( 3d) 0.00151 2.32058 146 H 18 S Val( 1S) 0.47551 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45392 148 H 18 px Ryd( 2p) 0.00071 2.30558 149 H 18 py Ryd( 2p) 0.00099 2.15922 150 H 18 pz Ryd( 2p) 0.00107 2.77495 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32161 1.99949 5.31498 0.00714 7.32161 C 2 0.08846 1.99939 3.88520 0.02695 5.91154 H 3 0.24902 0.00000 0.74922 0.00177 0.75098 H 4 0.23743 0.00000 0.76102 0.00156 0.76257 C 5 -0.49142 1.99946 4.47694 0.01501 6.49142 H 6 0.26646 0.00000 0.73254 0.00100 0.73354 H 7 0.28248 0.00000 0.71596 0.00156 0.71752 H 8 0.26565 0.00000 0.73334 0.00101 0.73435 C 9 -0.49214 1.99946 4.47854 0.01414 6.49214 H 10 0.26639 0.00000 0.73252 0.00109 0.73361 H 11 0.27385 0.00000 0.72510 0.00105 0.72615 H 12 0.26883 0.00000 0.73009 0.00108 0.73117 C 13 -0.49379 1.99946 4.47915 0.01517 6.49379 H 14 0.27211 0.00000 0.72689 0.00099 0.72789 H 15 0.26204 0.00000 0.73692 0.00104 0.73796 H 16 0.27097 0.00000 0.72712 0.00190 0.72903 O 17 -0.72547 1.99981 6.71323 0.01243 8.72547 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 3 1S( 0.75) H 4 1S( 0.76) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.74) H 16 1S( 0.73) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) 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 49.69156 0.30844 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69450 ( 99.196% of 38) ================== ============================ Total Lewis 49.69156 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24570 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30844 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98195) BD ( 1) N 1 - C 2 ( 67.28%) 0.8202* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.2993 0.0006 0.8218 -0.0043 -0.0004 0.0006 0.0097 -0.0002 0.0003 0.0120 0.0087 ( 32.72%) 0.5720* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.2429 0.0115 -0.8577 -0.0189 -0.0169 -0.0030 0.0216 0.0011 -0.0013 0.0306 0.0193 2. (1.98443) BD ( 1) N 1 - C 5 ( 66.41%) 0.8149* N 1 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2896 -0.0003 0.4023 0.0009 -0.7070 -0.0004 0.0047 -0.0078 -0.0120 -0.0019 0.0087 ( 33.59%) 0.5796* C 5 s( 20.44%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.3030 -0.0138 -0.4153 -0.0160 0.7268 0.0313 0.0111 -0.0197 -0.0266 -0.0037 0.0202 3. (1.98454) BD ( 1) N 1 - C 9 ( 65.93%) 0.8120* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.8620 0.0020 0.0156 -0.0019 0.0010 0.0001 -0.0002 0.0002 -0.0001 -0.0158 0.0093 ( 34.07%) 0.5837* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.8871 -0.0372 -0.0128 -0.0029 -0.0028 0.0002 -0.0009 -0.0003 0.0000 -0.0346 0.0205 4. (1.98524) BD ( 1) N 1 - C 13 ( 65.94%) 0.8120* N 1 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.2882 0.0003 0.4027 0.0013 0.7069 0.0016 0.0046 0.0079 0.0123 -0.0019 0.0090 ( 34.06%) 0.5836* C 13 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 -0.2987 -0.0132 -0.4203 -0.0172 -0.7232 -0.0311 0.0110 0.0191 0.0269 -0.0041 0.0197 5. (1.98441) BD ( 1) C 2 - H 3 ( 62.92%) 0.7932* C 2 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.2844 0.0207 -0.3421 -0.0204 -0.7219 0.0228 0.0070 0.0134 0.0112 0.0001 0.0166 ( 37.08%) 0.6089* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0066 0.0121 0.0189 6. (1.99024) BD ( 1) C 2 - H 4 ( 62.33%) 0.7895* C 2 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.3100 0.0076 -0.3787 -0.0170 0.6903 -0.0246 0.0074 -0.0141 -0.0132 0.0002 0.0146 ( 37.67%) 0.6137* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0095 0.0130 -0.0172 7. (1.99697) BD ( 1) C 2 - O 17 ( 33.90%) 0.5822* C 2 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.8702 0.0507 -0.0067 -0.0145 0.0149 -0.0111 0.0017 0.0030 -0.0008 0.0432 -0.0235 ( 66.10%) 0.8130* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8212 -0.0069 0.0082 -0.0006 0.0445 -0.0055 -0.0007 -0.0145 -0.0025 0.0228 -0.0077 8. (1.99048) BD ( 1) C 5 - H 6 ( 63.32%) 0.7958* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2549 0.0135 0.8169 -0.0014 0.0428 -0.0224 -0.0128 -0.0016 0.0052 -0.0146 -0.0108 ( 36.68%) 0.6056* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0048 -0.0223 0.0027 9. (1.99056) BD ( 1) C 5 - H 7 ( 64.22%) 0.8014* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.8521 -0.0071 -0.0611 0.0119 -0.0001 -0.0209 -0.0047 0.0035 0.0000 0.0184 -0.0111 ( 35.78%) 0.5982* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0230 0.0011 0.0030 10. (1.99083) BD ( 1) C 5 - H 8 ( 63.30%) 0.7956* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.3402 0.0150 -0.3933 0.0198 -0.6827 -0.0110 0.0089 0.0132 0.0152 -0.0014 0.0066 ( 36.70%) 0.6058* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0065 0.0075 0.0207 11. (1.99083) BD ( 1) C 9 - H 10 ( 63.35%) 0.7959* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.2595 -0.0228 -0.3920 0.0071 0.7176 -0.0120 0.0039 -0.0073 -0.0158 -0.0040 0.0139 ( 36.65%) 0.6054* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0112 0.0094 -0.0178 12. (1.99029) BD ( 1) C 9 - H 11 ( 63.69%) 0.7981* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.2755 -0.0203 0.8111 -0.0157 -0.0243 0.0002 -0.0088 0.0002 -0.0010 -0.0175 -0.0108 ( 36.31%) 0.6025* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0111 -0.0201 0.0007 13. (1.99061) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.2546 -0.0225 -0.4328 0.0081 -0.6954 0.0116 0.0041 0.0069 0.0168 -0.0049 0.0123 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0110 0.0103 0.0174 14. (1.99046) BD ( 1) C 13 - H 14 ( 63.61%) 0.7976* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.3015 0.0143 0.8017 -0.0028 -0.0190 0.0216 -0.0141 0.0013 -0.0038 -0.0131 -0.0111 ( 36.39%) 0.6032* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0059 -0.0219 -0.0030 15. (1.99112) BD ( 1) C 13 - H 15 ( 63.13%) 0.7945* C 13 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.2938 0.0127 -0.4227 0.0212 0.6872 0.0108 0.0082 -0.0116 -0.0165 -0.0031 0.0071 ( 36.87%) 0.6072* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0062 0.0078 -0.0207 16. (1.99098) BD ( 1) C 13 - H 16 ( 63.67%) 0.7979* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.8557 -0.0063 -0.0101 0.0134 -0.0245 0.0202 -0.0024 -0.0044 -0.0001 0.0190 -0.0111 ( 36.33%) 0.6027* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0227 -0.0019 -0.0017 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.3648 0.0330 -0.1968 -0.0033 0.7780 0.0075 0.0013 -0.0010 -0.0090 0.0003 0.0256 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0227 0.0130 -0.0400 18. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97913) LP ( 1) O 17 s( 45.50%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.4347 0.0019 0.0779 -0.0031 -0.5909 0.0094 -0.0041 0.0238 0.0013 -0.0028 -0.0122 25. (1.90254) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0362 0.0072 -0.0006 0.0458 0.0006 0.9765 -0.0135 0.2038 -0.0023 -0.0222 -0.0029 0.0245 0.0031 0.0085 26. (0.00128) RY*( 1) N 1 s( 52.80%)p 0.85( 44.94%)d 0.04( 2.26%) 0.0000 0.0011 0.7247 -0.0537 -0.0015 0.5235 0.0067 0.4180 0.0008 -0.0223 -0.0239 0.0286 -0.0433 -0.0518 -0.1289 27. (0.00087) RY*( 2) N 1 s( 19.07%)p 3.21( 61.24%)d 1.03( 19.69%) 0.0000 0.0005 0.4314 0.0679 -0.0058 -0.6832 0.0041 0.0352 0.0015 -0.3799 0.0966 0.2282 -0.1632 -0.3292 0.0219 28. (0.00068) RY*( 3) N 1 s( 5.72%)p 0.82( 4.67%)d15.68( 89.61%) 0.0000 0.0004 0.2372 0.0297 -0.0033 -0.2137 0.0004 0.0045 0.0026 0.0324 -0.1591 -0.8199 0.3877 -0.0698 0.2080 29. (0.00065) RY*( 4) N 1 s( 0.85%)p 0.51( 0.43%)d99.99( 98.72%) 0.0000 0.0003 0.0882 0.0263 -0.0066 0.0361 -0.0049 -0.0057 -0.0011 0.0537 -0.5624 0.2589 -0.1136 0.1049 0.7616 30. (0.00058) RY*( 5) N 1 s( 7.90%)p 0.76( 6.03%)d10.89( 86.07%) 0.0000 0.0014 0.2779 0.0422 0.0099 -0.0783 -0.0132 -0.2261 0.0082 0.0519 0.4627 -0.1585 -0.3582 0.6686 0.2148 31. (0.00055) RY*( 6) N 1 s( 1.26%)p 4.26( 5.38%)d73.84( 93.35%) 0.0000 0.0005 0.1124 0.0026 0.0041 0.0111 -0.0061 -0.0791 -0.0177 -0.2170 0.2079 0.3681 0.8123 0.2874 0.1110 32. (0.00042) RY*( 7) N 1 s( 3.08%)p 2.01( 6.19%)d29.42( 90.72%) 0.0000 0.0007 0.1454 0.0984 0.0144 -0.2004 0.0116 -0.1371 0.0000 -0.0513 -0.6180 0.0371 0.0012 0.4790 -0.5427 33. (0.00029) RY*( 8) N 1 s( 8.99%)p 8.91( 80.08%)d 1.22( 10.93%) 0.0000 0.0019 0.2935 0.0610 -0.0033 -0.1394 0.0019 -0.3302 -0.0052 0.8199 0.0471 0.2037 0.1278 -0.2086 -0.0764 34. (0.00020) RY*( 9) N 1 s( 2.55%)p35.07( 89.41%)d 3.15( 8.04%) 0.0000 0.0044 0.1594 0.0086 -0.0051 0.3665 0.0018 -0.7960 0.0024 -0.3550 -0.0658 -0.0644 -0.0586 -0.2612 -0.0166 35. (0.00001) RY*(10) N 1 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 36. (0.00541) RY*( 1) C 2 s( 2.24%)p33.32( 74.78%)d10.24( 22.97%) 0.0000 -0.0277 0.1317 0.0658 -0.0266 0.6408 0.0409 -0.2968 -0.0090 -0.4966 0.4546 0.1078 -0.0725 0.0408 0.0672 37. (0.00513) RY*( 2) C 2 s( 31.42%)p 1.61( 50.67%)d 0.57( 17.91%) 0.0000 0.0113 0.5603 -0.0152 0.0363 -0.2566 0.0322 -0.4678 0.0169 0.4684 0.3907 0.0707 0.1028 0.0804 0.0665 38. (0.00280) RY*( 3) C 2 s( 5.81%)p14.27( 82.87%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 0.0215 -0.6040 0.0017 -0.1374 -0.0359 -0.6658 -0.0280 -0.1776 -0.2436 0.1358 -0.0562 39. (0.00163) RY*( 4) C 2 s( 12.77%)p 1.30( 16.59%)d 5.53( 70.64%) 0.0000 0.0062 0.3531 -0.0549 0.0176 0.2034 0.0008 0.3469 -0.0133 0.0605 0.1281 -0.8247 0.0427 -0.0801 -0.0412 40. (0.00103) RY*( 5) C 2 s( 39.48%)p 0.12( 4.86%)d 1.41( 55.66%) 0.0000 0.0065 0.6234 0.0785 0.0428 0.1852 -0.0095 0.0842 0.0014 -0.0726 -0.5154 0.2974 -0.1015 -0.4367 -0.0384 41. (0.00064) RY*( 6) C 2 s( 0.91%)p46.89( 42.64%)d62.09( 56.45%) 0.0000 0.0228 0.0680 -0.0629 0.0320 -0.2102 -0.0073 0.6162 -0.0007 -0.0372 0.5315 0.3252 -0.1575 -0.2687 0.2815 42. (0.00011) RY*( 7) C 2 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 -0.0178 -0.0039 0.0030 0.3550 0.0051 -0.0764 0.0063 0.1799 0.3708 0.5465 -0.2104 43. (0.00001) RY*( 8) C 2 s( 5.03%)p 1.79( 9.02%)d17.09( 85.95%) 44. (0.00000) RY*( 9) C 2 s( 64.90%)p 0.09( 5.67%)d 0.45( 29.43%) 45. (0.00001) RY*(10) C 2 s( 1.80%)p 0.21( 0.37%)d54.44( 97.83%) 46. (0.00124) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0351 -0.0311 -0.1467 47. (0.00006) RY*( 2) H 3 s( 0.22%)p99.99( 99.78%) 48. (0.00002) RY*( 3) H 3 s( 0.10%)p99.99( 99.90%) 49. (0.00002) RY*( 4) H 3 s( 2.11%)p46.38( 97.89%) 50. (0.00100) RY*( 1) H 4 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0377 -0.0922 0.0862 51. (0.00008) RY*( 2) H 4 s( 0.18%)p99.99( 99.82%) 52. (0.00004) RY*( 3) H 4 s( 1.12%)p88.00( 98.88%) 53. (0.00001) RY*( 4) H 4 s( 0.49%)p99.99( 99.51%) 54. (0.00335) RY*( 1) C 5 s( 0.32%)p99.99( 92.26%)d23.43( 7.43%) 0.0000 -0.0024 0.0561 -0.0037 -0.0103 -0.3867 0.0148 0.8582 0.0111 0.1898 0.0144 -0.0755 0.1363 0.1864 0.1226 55. (0.00310) RY*( 2) C 5 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0117 0.0010 -0.0187 -0.7873 -0.0052 -0.2478 -0.0098 -0.4763 0.0902 -0.1484 -0.0366 0.0967 -0.2245 56. (0.00162) RY*( 3) C 5 s( 52.42%)p 0.87( 45.68%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0134 0.2800 -0.0238 0.2304 0.0377 -0.5684 0.0066 -0.0333 -0.1145 -0.0651 0.0226 57. (0.00031) RY*( 4) C 5 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0084 -0.2384 0.0178 -0.3081 -0.0266 0.5867 0.1213 -0.1480 -0.1207 0.0584 0.1560 58. (0.00002) RY*( 5) C 5 s( 0.90%)p 1.80( 1.62%)d99.99( 97.48%) 59. (0.00002) RY*( 6) C 5 s( 3.13%)p 1.05( 3.29%)d29.89( 93.58%) 60. (0.00002) RY*( 7) C 5 s( 5.09%)p 0.51( 2.62%)d18.13( 92.29%) 61. (0.00002) RY*( 8) C 5 s( 0.95%)p 5.10( 4.85%)d99.06( 94.20%) 62. (0.00002) RY*( 9) C 5 s( 2.32%)p 2.99( 6.96%)d39.05( 90.72%) 63. (0.00000) RY*(10) C 5 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 64. (0.00050) RY*( 1) H 6 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0131 0.0330 -0.0063 65. (0.00005) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 66. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 6 s( 0.18%)p99.99( 99.82%) 68. (0.00105) RY*( 1) H 7 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0126 0.0944 -0.0515 69. (0.00007) RY*( 2) H 7 s( 0.85%)p99.99( 99.15%) 70. (0.00006) RY*( 3) H 7 s( 0.28%)p99.99( 99.72%) 71. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 72. (0.00051) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0036 -0.0050 -0.0383 73. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 76. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0010 -0.0092 -0.0021 -0.0747 -0.0209 -0.9441 -0.0256 -0.3050 -0.0924 0.0015 -0.0065 77. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.48( 9.71%) 0.0000 0.0009 0.0767 0.0020 0.0056 -0.0292 -0.0226 -0.9433 0.0018 0.0758 -0.2999 0.0270 0.0066 -0.0230 -0.0767 78. (0.00116) RY*( 3) C 9 s( 60.29%)p 0.63( 37.69%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 0.0425 -0.6077 0.0039 0.0754 0.0004 0.0122 0.0350 0.0100 0.0004 0.1160 -0.0737 79. (0.00027) RY*( 4) C 9 s( 36.61%)p 1.64( 60.07%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0342 0.7734 -0.0015 0.0364 0.0002 0.0011 -0.0301 0.0062 -0.0014 0.1540 -0.0925 80. (0.00003) RY*( 5) C 9 s( 0.89%)p10.28( 9.11%)d99.99( 90.01%) 81. (0.00001) RY*( 6) C 9 s( 0.03%)p99.99( 9.46%)d99.99( 90.51%) 82. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 83. (0.00002) RY*( 8) C 9 s( 3.75%)p 0.29( 1.07%)d25.37( 95.18%) 84. (0.00001) RY*( 9) C 9 s( 2.21%)p 0.07( 0.15%)d44.08( 97.64%) 85. (0.00000) RY*(10) C 9 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 86. (0.00058) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0334 0.0073 0.0306 87. (0.00006) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 88. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 90. (0.00055) RY*( 1) H 11 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0065 0.0514 -0.0034 91. (0.00005) RY*( 2) H 11 s( 0.07%)p99.99( 99.93%) 92. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 94. (0.00058) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0424 0.0139 -0.0311 95. (0.00006) RY*( 2) H 12 s( 0.10%)p99.99( 99.90%) 96. (0.00005) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00364) RY*( 1) C 13 s( 0.33%)p99.99( 92.97%)d20.28( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0136 -0.3806 0.0142 0.8715 -0.0148 -0.1571 0.0099 0.0720 -0.1364 0.1797 0.1041 99. (0.00305) RY*( 2) C 13 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0118 -0.0018 0.0166 0.7850 0.0051 0.2580 -0.0103 -0.4667 -0.0997 -0.1495 -0.0365 -0.0990 0.2355 100. (0.00152) RY*( 3) C 13 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0045 -0.0138 0.2760 -0.0253 0.2118 -0.0380 0.5920 -0.0042 0.0233 0.1133 -0.0698 -0.0136 101. (0.00035) RY*( 4) C 13 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.53%) 0.0000 0.0139 0.6444 0.1390 0.0080 -0.2403 0.0171 -0.2851 0.0256 -0.5744 0.1265 0.1845 0.1105 0.0778 0.1644 102. (0.00005) RY*( 5) C 13 s( 3.32%)p 2.50( 8.28%)d26.65( 88.40%) 103. (0.00002) RY*( 6) C 13 s( 14.92%)p 0.09( 1.41%)d 5.61( 83.67%) 104. (0.00001) RY*( 7) C 13 s( 0.29%)p15.78( 4.62%)d99.99( 95.09%) 105. (0.00001) RY*( 8) C 13 s( 0.16%)p26.14( 4.30%)d99.99( 95.53%) 106. (0.00001) RY*( 9) C 13 s( 0.25%)p 9.40( 2.38%)d99.99( 97.37%) 107. (0.00000) RY*(10) C 13 s( 86.44%)p 0.02( 1.91%)d 0.13( 11.66%) 108. (0.00050) RY*( 1) H 14 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0139 0.0413 0.0024 109. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 111. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 112. (0.00053) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0118 -0.0123 0.0342 113. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 116. (0.00141) RY*( 1) H 16 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0038 0.0740 0.0576 117. (0.00006) RY*( 2) H 16 s( 0.47%)p99.99( 99.53%) 118. (0.00005) RY*( 3) H 16 s( 0.30%)p99.99( 99.70%) 119. (0.00000) RY*( 4) H 16 s( 0.16%)p99.99( 99.84%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.38( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1715 -0.0313 -0.0019 -0.1443 0.0034 0.2179 0.0051 0.9079 -0.0249 -0.2640 -0.0475 -0.0314 -0.0584 121. (0.00125) RY*( 2) O 17 s( 8.28%)p10.54( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2876 -0.0098 -0.0030 0.0400 -0.0109 -0.9196 -0.0004 0.1606 0.1825 -0.0708 0.0171 0.0734 0.0045 122. (0.00015) RY*( 3) O 17 s( 74.87%)p 0.26( 19.28%)d 0.08( 5.85%) 0.0000 0.0004 0.8613 0.0832 -0.0044 0.3273 -0.0094 0.2159 0.0085 -0.1973 -0.2043 -0.0906 -0.0152 0.0220 -0.0886 123. (0.00006) RY*( 4) O 17 s( 5.07%)p16.76( 84.91%)d 1.98( 10.03%) 124. (0.00002) RY*( 5) O 17 s( 0.46%)p 3.98( 1.82%)d99.99( 97.73%) 125. (0.00000) RY*( 6) O 17 s( 2.77%)p 2.32( 6.42%)d32.77( 90.81%) 126. (0.00000) RY*( 7) O 17 s( 4.03%)p 1.75( 7.04%)d22.09( 88.94%) 127. (0.00000) RY*( 8) O 17 s( 99.62%)p 0.00( 0.31%)d 0.00( 0.07%) 128. (0.00001) RY*( 9) O 17 s( 0.71%)p 4.67( 3.33%)d99.99( 95.96%) 129. (0.00000) RY*(10) O 17 s( 1.15%)p 0.58( 0.67%)d85.04( 98.17%) 130. (0.00123) RY*( 1) H 18 s( 54.80%)p 0.82( 45.20%) 0.0078 0.7402 -0.0770 0.5615 0.3616 131. (0.00081) RY*( 2) H 18 s( 21.74%)p 3.60( 78.26%) 0.0094 0.4662 -0.3916 -0.7756 0.1664 132. (0.00064) RY*( 3) H 18 s( 20.00%)p 4.00( 80.00%) 0.0038 0.4472 0.7533 -0.2052 -0.4364 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.11( 96.31%) 134. (0.08996) BD*( 1) N 1 - C 2 ( 32.72%) 0.5720* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2993 -0.0006 -0.8218 0.0043 0.0004 -0.0006 -0.0097 0.0002 -0.0003 -0.0120 -0.0087 ( 67.28%) -0.8202* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.2429 -0.0115 0.8577 0.0189 0.0169 0.0030 -0.0216 -0.0011 0.0013 -0.0306 -0.0193 135. (0.01841) BD*( 1) N 1 - C 5 ( 33.59%) 0.5796* N 1 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 -0.2896 0.0003 -0.4023 -0.0009 0.7070 0.0004 -0.0047 0.0078 0.0120 0.0019 -0.0087 ( 66.41%) -0.8149* C 5 s( 20.44%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 0.3030 0.0138 0.4153 0.0160 -0.7268 -0.0313 -0.0111 0.0197 0.0266 0.0037 -0.0202 136. (0.01703) BD*( 1) N 1 - C 9 ( 34.07%) 0.5837* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 -0.8620 -0.0020 -0.0156 0.0019 -0.0010 -0.0001 0.0002 -0.0002 0.0001 0.0158 -0.0093 ( 65.93%) -0.8120* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 0.8871 0.0372 0.0128 0.0029 0.0028 -0.0002 0.0009 0.0003 0.0000 0.0346 -0.0205 137. (0.01906) BD*( 1) N 1 - C 13 ( 34.06%) 0.5836* N 1 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.2882 -0.0003 -0.4027 -0.0013 -0.7069 -0.0016 -0.0046 -0.0079 -0.0123 0.0019 -0.0090 ( 65.94%) -0.8120* C 13 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4555 0.0237 -0.0025 0.2987 0.0132 0.4203 0.0172 0.7232 0.0311 -0.0110 -0.0191 -0.0269 0.0041 -0.0197 138. (0.02208) BD*( 1) C 2 - H 3 ( 37.08%) 0.6089* C 2 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.2844 -0.0207 0.3421 0.0204 0.7219 -0.0228 -0.0070 -0.0134 -0.0112 -0.0001 -0.0166 ( 62.92%) -0.7932* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0066 -0.0121 -0.0189 139. (0.01893) BD*( 1) C 2 - H 4 ( 37.67%) 0.6137* C 2 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.3100 -0.0076 0.3787 0.0170 -0.6903 0.0246 -0.0074 0.0141 0.0132 -0.0002 -0.0146 ( 62.33%) -0.7895* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0095 -0.0130 0.0172 140. (0.00724) BD*( 1) C 2 - O 17 ( 66.10%) 0.8130* C 2 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.8702 0.0507 -0.0067 -0.0145 0.0149 -0.0111 0.0017 0.0030 -0.0008 0.0432 -0.0235 ( 33.90%) -0.5822* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8212 -0.0069 0.0082 -0.0006 0.0445 -0.0055 -0.0007 -0.0145 -0.0025 0.0228 -0.0077 141. (0.00457) BD*( 1) C 5 - H 6 ( 36.68%) 0.6056* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2549 -0.0135 -0.8169 0.0014 -0.0428 0.0224 0.0128 0.0016 -0.0052 0.0146 0.0108 ( 63.32%) -0.7958* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0048 0.0223 -0.0027 142. (0.00645) BD*( 1) C 5 - H 7 ( 35.78%) 0.5982* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.8521 0.0071 0.0611 -0.0119 0.0001 0.0209 0.0047 -0.0035 0.0000 -0.0184 0.0111 ( 64.22%) -0.8014* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0230 -0.0011 -0.0030 143. (0.00475) BD*( 1) C 5 - H 8 ( 36.70%) 0.6058* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.3402 -0.0150 0.3933 -0.0198 0.6827 0.0110 -0.0089 -0.0132 -0.0152 0.0014 -0.0066 ( 63.30%) -0.7956* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0065 -0.0075 -0.0207 144. (0.00514) BD*( 1) C 9 - H 10 ( 36.65%) 0.6054* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.2595 0.0228 0.3920 -0.0071 -0.7176 0.0120 -0.0039 0.0073 0.0158 0.0040 -0.0139 ( 63.35%) -0.7959* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0112 -0.0094 0.0178 145. (0.00457) BD*( 1) C 9 - H 11 ( 36.31%) 0.6025* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.2755 0.0203 -0.8111 0.0157 0.0243 -0.0002 0.0088 -0.0002 0.0010 0.0175 0.0108 ( 63.69%) -0.7981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0111 0.0201 -0.0007 146. (0.00520) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.2546 0.0225 0.4328 -0.0081 0.6954 -0.0116 -0.0041 -0.0069 -0.0168 0.0049 -0.0123 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0110 -0.0103 -0.0174 147. (0.00477) BD*( 1) C 13 - H 14 ( 36.39%) 0.6032* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.3015 -0.0143 -0.8017 0.0028 0.0190 -0.0216 0.0141 -0.0013 0.0038 0.0131 0.0111 ( 63.61%) -0.7976* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0059 0.0219 0.0030 148. (0.00504) BD*( 1) C 13 - H 15 ( 36.87%) 0.6072* C 13 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.2938 -0.0127 0.4227 -0.0212 -0.6872 -0.0108 -0.0082 0.0116 0.0165 0.0031 -0.0071 ( 63.13%) -0.7945* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0062 -0.0078 0.0207 149. (0.00663) BD*( 1) C 13 - H 16 ( 36.33%) 0.6027* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.8557 0.0063 0.0101 -0.0134 0.0245 -0.0202 0.0024 0.0044 0.0001 -0.0190 0.0111 ( 63.67%) -0.7979* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0227 0.0019 0.0017 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.3648 -0.0330 0.1968 0.0033 -0.7780 -0.0075 -0.0013 0.0010 0.0090 -0.0003 -0.0256 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0227 -0.0130 0.0400 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 ======================================================================================== 1. BD ( 1) N 1 - C 2 90.4 289.4 -- -- -- 88.8 106.2 3.4 5. BD ( 1) C 2 - H 3 147.4 227.4 147.3 234.0 3.6 -- -- -- 6. BD ( 1) C 2 - H 4 37.0 227.2 36.8 232.6 3.2 -- -- -- 7. BD ( 1) C 2 - O 17 91.2 358.9 89.8 358.7 1.5 87.3 179.5 1.6 17. BD ( 1) O 17 - H 18 26.4 328.7 29.5 333.3 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 142.7 9.7 -- -- -- -- 25. LP ( 2) O 17 -- -- 78.2 87.2 -- -- -- -- 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 / 54. RY*( 1) C 5 1.22 1.54 0.039 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 9 1.29 1.57 0.040 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 13 1.16 1.51 0.038 1. BD ( 1) N 1 - C 2 /121. RY*( 2) O 17 0.55 1.80 0.028 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 5 0.57 0.95 0.021 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 13 0.55 0.95 0.020 1. BD ( 1) N 1 - C 2 /141. BD*( 1) C 5 - H 6 1.19 1.16 0.033 1. BD ( 1) N 1 - C 2 /145. BD*( 1) C 9 - H 11 1.18 1.16 0.033 1. BD ( 1) N 1 - C 2 /147. BD*( 1) C 13 - H 14 1.23 1.16 0.034 2. BD ( 1) N 1 - C 5 / 36. RY*( 1) C 2 0.77 1.78 0.033 2. BD ( 1) N 1 - C 5 / 76. RY*( 1) C 9 0.86 1.60 0.033 2. BD ( 1) N 1 - C 5 / 99. RY*( 2) C 13 0.93 1.60 0.034 2. BD ( 1) N 1 - C 5 /136. BD*( 1) N 1 - C 9 0.66 0.97 0.023 2. BD ( 1) N 1 - C 5 /137. BD*( 1) N 1 - C 13 0.67 0.97 0.023 2. BD ( 1) N 1 - C 5 /139. BD*( 1) C 2 - H 4 0.77 1.16 0.027 2. BD ( 1) N 1 - C 5 /144. BD*( 1) C 9 - H 10 1.14 1.18 0.033 2. BD ( 1) N 1 - C 5 /148. BD*( 1) C 13 - H 15 1.15 1.17 0.033 3. BD ( 1) N 1 - C 9 / 55. RY*( 2) C 5 1.00 1.59 0.036 3. BD ( 1) N 1 - C 9 / 99. RY*( 2) C 13 0.99 1.60 0.036 3. BD ( 1) N 1 - C 9 /135. BD*( 1) N 1 - C 5 0.68 0.98 0.023 3. BD ( 1) N 1 - C 9 /137. BD*( 1) N 1 - C 13 0.68 0.98 0.023 3. BD ( 1) N 1 - C 9 /140. BD*( 1) C 2 - O 17 1.68 1.06 0.038 3. BD ( 1) N 1 - C 9 /142. BD*( 1) C 5 - H 7 1.01 1.21 0.031 3. BD ( 1) N 1 - C 9 /149. BD*( 1) C 13 - H 16 1.09 1.19 0.032 4. BD ( 1) N 1 - C 13 / 38. RY*( 3) C 2 1.13 1.69 0.039 4. BD ( 1) N 1 - C 13 / 55. RY*( 2) C 5 0.92 1.59 0.034 4. BD ( 1) N 1 - C 13 / 76. RY*( 1) C 9 1.06 1.61 0.037 4. BD ( 1) N 1 - C 13 /135. BD*( 1) N 1 - C 5 0.67 0.98 0.023 4. BD ( 1) N 1 - C 13 /136. BD*( 1) N 1 - C 9 0.65 0.98 0.023 4. BD ( 1) N 1 - C 13 /138. BD*( 1) C 2 - H 3 0.64 1.18 0.025 4. BD ( 1) N 1 - C 13 /143. BD*( 1) C 5 - H 8 1.05 1.19 0.032 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 9 - H 12 1.11 1.18 0.032 5. BD ( 1) C 2 - H 3 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 2 - H 3 /137. BD*( 1) N 1 - C 13 2.58 0.79 0.040 5. BD ( 1) C 2 - H 3 /150. BD*( 1) O 17 - H 18 2.21 1.01 0.042 6. BD ( 1) C 2 - H 4 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 2 - H 4 /135. BD*( 1) N 1 - C 5 2.32 0.80 0.039 7. BD ( 1) C 2 - O 17 /136. BD*( 1) N 1 - C 9 0.97 1.14 0.030 8. BD ( 1) C 5 - H 6 /134. BD*( 1) N 1 - C 2 2.62 0.72 0.040 9. BD ( 1) C 5 - H 7 /136. BD*( 1) N 1 - C 9 2.75 0.77 0.041 10. BD ( 1) C 5 - H 8 /137. BD*( 1) N 1 - C 13 2.67 0.77 0.041 11. BD ( 1) C 9 - H 10 /135. BD*( 1) N 1 - C 5 2.69 0.78 0.041 12. BD ( 1) C 9 - H 11 /134. BD*( 1) N 1 - C 2 2.59 0.73 0.040 13. BD ( 1) C 9 - H 12 /137. BD*( 1) N 1 - C 13 2.73 0.78 0.041 14. BD ( 1) C 13 - H 14 /134. BD*( 1) N 1 - C 2 2.70 0.73 0.040 15. BD ( 1) C 13 - H 15 /135. BD*( 1) N 1 - C 5 2.65 0.78 0.041 16. BD ( 1) C 13 - H 16 /136. BD*( 1) N 1 - C 9 2.76 0.78 0.042 17. BD ( 1) O 17 - H 18 / 36. RY*( 1) C 2 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 37. RY*( 2) C 2 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /134. BD*( 1) N 1 - C 2 0.51 0.93 0.020 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 2 - H 3 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 2 - H 4 0.63 1.17 0.024 18. CR ( 1) N 1 / 56. RY*( 3) C 5 0.85 15.33 0.102 18. CR ( 1) N 1 / 78. RY*( 3) C 9 0.78 15.38 0.098 18. CR ( 1) N 1 /100. RY*( 3) C 13 0.89 15.31 0.104 19. CR ( 1) C 2 / 34. RY*( 9) N 1 0.54 11.21 0.069 19. CR ( 1) C 2 /140. BD*( 1) C 2 - O 17 0.52 10.51 0.066 19. CR ( 1) C 2 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 5 / 33. RY*( 8) N 1 0.78 11.24 0.084 20. CR ( 1) C 5 / 64. RY*( 1) H 6 0.52 10.76 0.067 20. CR ( 1) C 5 / 68. RY*( 1) H 7 0.61 10.80 0.073 20. CR ( 1) C 5 / 72. RY*( 1) H 8 0.52 10.76 0.067 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.52 10.76 0.067 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.54 10.76 0.068 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.53 10.77 0.068 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.54 10.76 0.068 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.51 10.76 0.066 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.57 10.79 0.070 23. CR ( 1) O 17 / 36. RY*( 1) C 2 0.89 20.04 0.119 23. CR ( 1) O 17 / 37. RY*( 2) C 2 0.59 20.18 0.097 23. CR ( 1) O 17 / 38. RY*( 3) C 2 0.91 19.94 0.121 24. LP ( 1) O 17 / 36. RY*( 1) C 2 0.89 1.64 0.034 24. LP ( 1) O 17 / 37. RY*( 2) C 2 0.66 1.78 0.031 24. LP ( 1) O 17 / 38. RY*( 3) C 2 0.71 1.54 0.030 24. LP ( 1) O 17 / 39. RY*( 4) C 2 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 2 - H 3 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 2 - H 4 3.97 1.02 0.057 25. LP ( 2) O 17 / 36. RY*( 1) C 2 0.69 1.37 0.028 25. LP ( 2) O 17 / 37. RY*( 2) C 2 0.70 1.51 0.030 25. LP ( 2) O 17 / 41. RY*( 6) C 2 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 17 /134. BD*( 1) N 1 - C 2 18.95 0.51 0.088 25. LP ( 2) O 17 /136. BD*( 1) N 1 - C 9 0.58 0.56 0.016 25. LP ( 2) O 17 /138. BD*( 1) C 2 - H 3 2.98 0.77 0.043 25. LP ( 2) O 17 /139. BD*( 1) C 2 - H 4 0.82 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98195 -0.87681 77(v),147(v),54(v),141(v) 145(v),98(v),135(g),137(g) 121(v) 2. BD ( 1) N 1 - C 5 1.98443 -0.89995 148(v),144(v),99(v),76(v) 36(v),139(v),137(g),136(g) 3. BD ( 1) N 1 - C 9 1.98454 -0.90894 140(v),149(v),142(v),55(v) 99(v),137(g),135(g) 4. BD ( 1) N 1 - C 13 1.98524 -0.90693 38(v),146(v),76(v),143(v) 55(v),135(g),136(g),138(v) 5. BD ( 1) C 2 - H 3 1.98441 -0.71934 137(v),150(v),120(v) 6. BD ( 1) C 2 - H 4 1.99024 -0.73186 135(v),120(v) 7. BD ( 1) C 2 - O 17 1.99697 -1.06955 136(v) 8. BD ( 1) C 5 - H 6 1.99048 -0.70345 134(v) 9. BD ( 1) C 5 - H 7 1.99056 -0.69941 136(v) 10. BD ( 1) C 5 - H 8 1.99083 -0.70256 137(v) 11. BD ( 1) C 9 - H 10 1.99083 -0.71068 135(v) 12. BD ( 1) C 9 - H 11 1.99029 -0.70908 134(v) 13. BD ( 1) C 9 - H 12 1.99061 -0.71000 137(v) 14. BD ( 1) C 13 - H 14 1.99046 -0.70834 134(v) 15. BD ( 1) C 13 - H 15 1.99112 -0.71044 135(v) 16. BD ( 1) C 13 - H 16 1.99098 -0.70877 136(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90663 138(v),36(v),37(v),139(v) 134(v) 18. CR ( 1) N 1 1.99949 -14.46991 100(v),56(v),78(v) 19. CR ( 1) C 2 1.99939 -10.36049 34(v),150(v),140(g) 20. CR ( 1) C 5 1.99946 -10.28091 33(v),68(v),64(v),72(v) 21. CR ( 1) C 9 1.99946 -10.28937 90(v),94(v),86(v) 22. CR ( 1) C 13 1.99946 -10.28733 116(v),108(v),112(v) 23. CR ( 1) O 17 1.99981 -19.16071 38(v),36(v),37(v) 24. LP ( 1) O 17 1.97913 -0.76073 139(v),138(v),36(v),39(v) 38(v),37(v),132(v) 25. LP ( 2) O 17 1.90254 -0.48928 134(v),138(v),131(v),130(v) 41(v),139(v),37(v),36(v) 136(r) 26. RY*( 1) N 1 0.00128 1.23602 27. RY*( 2) N 1 0.00087 1.22365 28. RY*( 3) N 1 0.00068 1.71527 29. RY*( 4) N 1 0.00065 1.77928 30. RY*( 5) N 1 0.00058 2.04183 31. RY*( 6) N 1 0.00055 2.11023 32. RY*( 7) N 1 0.00042 1.94849 33. RY*( 8) N 1 0.00029 0.96190 34. RY*( 9) N 1 0.00020 0.84696 35. RY*( 10) N 1 0.00001 3.81433 36. RY*( 1) C 2 0.00541 0.87685 37. RY*( 2) C 2 0.00513 1.01599 38. RY*( 3) C 2 0.00280 0.78199 39. RY*( 4) C 2 0.00163 1.69176 40. RY*( 5) C 2 0.00103 1.61660 41. RY*( 6) C 2 0.00064 1.34861 42. RY*( 7) C 2 0.00011 2.44985 43. RY*( 8) C 2 0.00001 2.01250 44. RY*( 9) C 2 0.00000 3.24052 45. RY*( 10) C 2 0.00001 2.00562 46. RY*( 1) H 3 0.00124 0.49075 47. RY*( 2) H 3 0.00006 2.17435 48. RY*( 3) H 3 0.00002 2.30393 49. RY*( 4) H 3 0.00002 2.70836 50. RY*( 1) H 4 0.00100 0.47105 51. RY*( 2) H 4 0.00008 2.13101 52. RY*( 3) H 4 0.00004 2.26085 53. RY*( 4) H 4 0.00001 2.76411 54. RY*( 1) C 5 0.00335 0.66763 55. RY*( 2) C 5 0.00310 0.68271 56. RY*( 3) C 5 0.00162 0.86311 57. RY*( 4) C 5 0.00031 0.96049 58. RY*( 5) C 5 0.00002 1.98243 59. RY*( 6) C 5 0.00002 1.99218 60. RY*( 7) C 5 0.00002 2.08217 61. RY*( 8) C 5 0.00002 2.22670 62. RY*( 9) C 5 0.00002 2.02876 63. RY*( 10) C 5 0.00000 3.79717 64. RY*( 1) H 6 0.00050 0.47667 65. RY*( 2) H 6 0.00005 2.17853 66. RY*( 3) H 6 0.00005 2.15858 67. RY*( 4) H 6 0.00000 2.78926 68. RY*( 1) H 7 0.00105 0.52374 69. RY*( 2) H 7 0.00007 2.18907 70. RY*( 3) H 7 0.00006 2.19088 71. RY*( 4) H 7 0.00001 2.75636 72. RY*( 1) H 8 0.00051 0.48206 73. RY*( 2) H 8 0.00005 2.17565 74. RY*( 3) H 8 0.00005 2.17172 75. RY*( 4) H 8 0.00000 2.78152 76. RY*( 1) C 9 0.00303 0.69893 77. RY*( 2) C 9 0.00297 0.69444 78. RY*( 3) C 9 0.00116 0.91451 79. RY*( 4) C 9 0.00027 0.85735 80. RY*( 5) C 9 0.00003 1.92769 81. RY*( 6) C 9 0.00001 1.87792 82. RY*( 7) C 9 0.00001 2.12889 83. RY*( 8) C 9 0.00002 2.13181 84. RY*( 9) C 9 0.00001 2.11532 85. RY*( 10) C 9 0.00000 3.86119 86. RY*( 1) H 10 0.00058 0.47416 87. RY*( 2) H 10 0.00006 2.17381 88. RY*( 3) H 10 0.00005 2.16313 89. RY*( 4) H 10 0.00000 2.76847 90. RY*( 1) H 11 0.00055 0.46952 91. RY*( 2) H 11 0.00005 2.17087 92. RY*( 3) H 11 0.00006 2.17343 93. RY*( 4) H 11 0.00000 2.77378 94. RY*( 1) H 12 0.00058 0.47824 95. RY*( 2) H 12 0.00006 2.17193 96. RY*( 3) H 12 0.00005 2.16517 97. RY*( 4) H 12 0.00000 2.76828 98. RY*( 1) C 13 0.00364 0.63243 99. RY*( 2) C 13 0.00305 0.69555 100. RY*( 3) C 13 0.00152 0.84241 101. RY*( 4) C 13 0.00035 0.93800 102. RY*( 5) C 13 0.00005 2.03118 103. RY*( 6) C 13 0.00002 2.29229 104. RY*( 7) C 13 0.00001 2.02055 105. RY*( 8) C 13 0.00001 1.86653 106. RY*( 9) C 13 0.00001 2.19229 107. RY*( 10) C 13 0.00000 3.69598 108. RY*( 1) H 14 0.00050 0.47118 109. RY*( 2) H 14 0.00006 2.17615 110. RY*( 3) H 14 0.00005 2.16528 111. RY*( 4) H 14 0.00000 2.77513 112. RY*( 1) H 15 0.00053 0.47121 113. RY*( 2) H 15 0.00005 2.16519 114. RY*( 3) H 15 0.00005 2.15318 115. RY*( 4) H 15 0.00001 2.77997 116. RY*( 1) H 16 0.00141 0.50188 117. RY*( 2) H 16 0.00006 2.17483 118. RY*( 3) H 16 0.00005 2.17022 119. RY*( 4) H 16 0.00000 2.75923 120. RY*( 1) O 17 0.00185 1.01088 121. RY*( 2) O 17 0.00125 0.92570 122. RY*( 3) O 17 0.00015 1.39480 123. RY*( 4) O 17 0.00006 1.01352 124. RY*( 5) O 17 0.00002 1.79975 125. RY*( 6) O 17 0.00000 1.79583 126. RY*( 7) O 17 0.00000 2.07581 127. RY*( 8) O 17 0.00000 3.53809 128. RY*( 9) O 17 0.00001 2.22122 129. RY*( 10) O 17 0.00000 2.30286 130. RY*( 1) H 18 0.00123 1.27912 131. RY*( 2) H 18 0.00081 1.83462 132. RY*( 3) H 18 0.00064 1.84263 133. RY*( 4) H 18 0.00001 2.71615 134. BD*( 1) N 1 - C 2 0.08996 0.01918 135. BD*( 1) N 1 - C 5 0.01841 0.07068 136. BD*( 1) N 1 - C 9 0.01703 0.07162 137. BD*( 1) N 1 - C 13 0.01906 0.07141 138. BD*( 1) C 2 - H 3 0.02208 0.27803 139. BD*( 1) C 2 - H 4 0.01893 0.26425 140. BD*( 1) C 2 - O 17 0.00724 0.14637 141. BD*( 1) C 5 - H 6 0.00457 0.28448 142. BD*( 1) C 5 - H 7 0.00645 0.29790 143. BD*( 1) C 5 - H 8 0.00475 0.28338 144. BD*( 1) C 9 - H 10 0.00514 0.27582 145. BD*( 1) C 9 - H 11 0.00457 0.28030 146. BD*( 1) C 9 - H 12 0.00520 0.27739 147. BD*( 1) C 13 - H 14 0.00477 0.28050 148. BD*( 1) C 13 - H 15 0.00504 0.27346 149. BD*( 1) C 13 - H 16 0.00663 0.28333 150. BD*( 1) O 17 - H 18 0.00587 0.28902 ------------------------------- Total Lewis 49.69156 ( 99.3831%) Valence non-Lewis 0.24570 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-137|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|DAW1 1|18-Nov-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connect ivity int=ultrafine scf=conver=9||NCH33CH2OH + OPT||1,1|N,0,-0.4883056 2,-1.64681119,0.00699376|C,0,0.02824289,-3.11107812,-0.00419256|H,0,-0 .37093858,-3.54465097,-0.92451228|H,0,-0.41938515,-3.59481601,0.869186 07|C,0,0.02124029,-0.94334084,-1.22715876|H,0,-0.29423627,0.0994271,-1 .1908307|H,0,1.10734118,-1.01725815,-1.24276083|H,0,-0.39918457,-1.430 29805,-2.10772349|C,0,-1.9918781,-1.67351937,0.00414153|H,0,-2.3448998 8,-2.16575859,0.91128455|H,0,-2.36264396,-0.64880656,-0.02738587|H,0,- 2.33801323,-2.21689336,-0.87594188|C,0,0.01458357,-0.93877653,1.235465 5|H,0,-0.35792017,0.08562767,1.22972948|H,0,-0.35226673,-1.45889977,2. 12185586|H,0,1.10336587,-0.93695289,1.21567215|O,0,1.40136356,-3.13769 686,-0.03309448|H,0,1.76871961,-3.36123986,0.83276492||Version=EM64W-G 09RevD.01|HF=-289.394708|RMSD=8.884e-010|Dipole=-0.595266,0.2042872,0. 5568112|Quadrupole=-3.6619598,7.6305106,-3.9685509,2.4649051,2.2968146 ,-3.8923805|PG=C01 [X(C4H12N1O1)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:06:17 2013.