Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2520. 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 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\OH\MO\KK_OH_mo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=-5,75=-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; --------- KK_OH_MOs --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40108 1.50913 -0.11909 H -0.45636 1.90346 0.42419 H 1.32368 1.89755 0.31237 H 0.34511 1.78143 -1.17433 C 1.57093 -0.5706 -0.74204 C -0.90507 -0.56639 -0.61079 H 1.53624 -1.65839 -0.67063 H 1.52197 -0.26197 -1.78711 H 2.49275 -0.20204 -0.2916 H -0.87352 -0.31613 -1.67547 H -0.82894 -1.6478 -0.4726 C 0.46519 -0.38048 1.45867 H 0.52426 -1.46715 1.52885 H 1.3525 0.0711 1.90248 H -0.43711 -0.02318 1.95215 N 0.4001 0.00968 0.00219 O -2.00465 -0.08675 0.05835 H -2.45677 0.59942 -0.45096 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 H 1.090050 1.783554 0.000000 4 H 1.091241 1.792338 1.783633 0.000000 5 C 2.466139 3.404545 2.695304 2.687293 0.000000 6 C 2.501119 2.715272 3.448271 2.718971 2.479478 7 H 3.409684 4.225621 3.695430 3.674900 1.090688 8 H 2.678705 3.673241 3.018388 2.436392 1.090786 9 H 2.707931 3.693600 2.477855 3.053804 1.090180 10 H 2.716342 3.083697 3.698592 2.477088 2.628947 11 H 3.406485 3.681647 4.221314 3.691943 2.644303 12 C 2.462528 2.671289 2.690806 3.408951 2.470208 13 H 3.404278 3.680072 3.666078 4.229957 2.656360 14 H 2.657038 2.968985 2.421818 3.661529 2.730008 15 H 2.709347 2.459059 3.078711 3.693687 3.404491 16 N 1.504348 2.120852 2.124449 2.127520 1.503810 17 O 2.892381 2.547937 3.883266 3.245140 3.695875 18 H 3.017452 2.543232 4.069345 3.125844 4.204284 6 7 8 9 10 6 C 0.000000 7 H 2.675079 0.000000 8 H 2.714208 1.787935 0.000000 9 H 3.432175 1.783129 1.783975 0.000000 10 H 1.094157 2.935695 2.398699 3.641413 0.000000 11 H 1.092856 2.373482 3.029064 3.627208 1.795055 12 C 2.488943 2.704467 3.415540 2.684451 3.408684 13 H 2.726241 2.428658 3.666529 2.964706 3.680529 14 H 3.437956 3.105765 3.708461 2.487711 4.231647 15 H 2.661340 3.667022 4.228130 3.694656 3.665505 16 N 1.552762 2.127433 2.129318 2.123753 2.131388 17 O 1.373638 3.942005 3.984151 4.512468 2.082836 18 H 1.947419 4.592397 4.284583 5.016518 2.200991 11 12 13 14 15 11 H 0.000000 12 C 2.647773 0.000000 13 H 2.422724 1.090540 0.000000 14 H 3.654358 1.090053 1.786563 0.000000 15 H 2.944891 1.088731 1.785637 1.792788 0.000000 16 N 2.117358 1.509232 2.127700 2.126481 2.122340 17 O 2.025117 2.854348 3.234702 3.833567 2.459211 18 H 2.774944 3.625563 4.132419 4.508695 3.200243 16 17 18 16 N 0.000000 17 O 2.407336 0.000000 18 H 2.952088 0.966761 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] 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 6 0 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528531 2.6803002 2.6737137 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050456432 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707238 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58443 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47687 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 4 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 5 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 6 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 7 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 8 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 9 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 10 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 11 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 12 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 13 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 15 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 16 2 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 17 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 18 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 19 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 20 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 23 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 24 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 25 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 26 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 27 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 28 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 29 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 30 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 31 5 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 32 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 33 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 34 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 35 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 36 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 37 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 38 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 39 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00004 40 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 41 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 42 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 43 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 44 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00002 45 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 46 6 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 47 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 48 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 49 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 50 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 51 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 52 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 53 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 54 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 55 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 56 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 57 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 58 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 59 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 60 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 61 7 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 62 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 63 3PX -0.00001 0.00004 0.00006 -0.00006 0.00001 64 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 65 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 66 8 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 67 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 68 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 69 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 70 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 71 9 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 72 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 73 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 74 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 75 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 76 10 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 77 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 78 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 79 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 80 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 81 11 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 82 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 83 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 84 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 85 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 86 12 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 87 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 88 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 89 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 90 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 91 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 92 3PX -0.00015 0.00006 -0.00121 0.00104 -0.00005 93 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 94 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 95 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 96 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 97 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 98 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 99 4XZ 0.00002 0.00000 0.00009 -0.00009 0.00000 100 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 101 13 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 102 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 103 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 104 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 105 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 106 14 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 107 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 108 3PX 0.00002 0.00001 -0.00003 -0.00006 0.00002 109 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 110 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 111 15 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 112 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 113 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00002 114 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 115 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 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0.00000 0.19753 123 3PY 0.00000 0.00000 0.18859 124 3PZ 0.00000 0.00000 0.00000 0.20168 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00010 127 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00010 -0.00018 -0.00001 -0.00002 0.00000 133 2PX -0.00338 -0.00587 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00020 0.00010 0.00001 0.00000 135 2PZ 0.00006 0.00004 0.00000 0.00022 0.00000 136 3S -0.00032 -0.00350 -0.00017 -0.00012 0.00000 137 3PX -0.01948 -0.02385 -0.00026 0.00042 0.00079 138 3PY -0.00081 -0.00089 0.00112 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00163 0.00000 140 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00007 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 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0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 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 0.49913 133 2PX 0.00000 0.00000 0.62609 134 2PY 0.00000 0.00000 0.00000 0.69504 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70714 136 3S -0.03921 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18638 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21791 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22756 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00381 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00629 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 0.01818 0.04573 0.02694 147 2S 0.00037 -0.00623 0.00451 0.01264 0.00732 148 3PX -0.00010 0.00122 0.00027 0.00318 0.00113 149 3PY -0.00028 0.00370 0.00288 -0.00035 0.00324 150 3PZ -0.00018 0.00233 0.00087 0.00303 -0.00005 136 137 138 139 140 136 3S 0.71555 137 3PX 0.00000 0.23316 138 3PY 0.00000 0.00000 0.28080 139 3PZ 0.00000 0.00000 0.00000 0.29365 140 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00540 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01750 0.00000 0.00000 0.00000 -0.00011 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 0.01752 0.01395 0.04772 0.03432 -0.00158 147 2S -0.03457 0.00549 0.02242 0.01555 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00046 -0.00001 149 3PY 0.00240 0.00129 0.00034 0.00154 -0.00013 150 3PZ 0.00240 0.00013 0.00127 0.00118 -0.00004 141 142 143 144 145 141 4YY 0.00065 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00144 0.00221 0.00013 0.00038 0.00302 147 2S 0.00148 0.00207 0.00000 0.00005 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69352 3 2PX 0.76700 4 2PY 0.56686 5 2PZ 0.76080 6 3S 0.60595 7 3PX 0.36039 8 3PY 0.11928 9 3PZ 0.34300 10 4XX -0.00845 11 4YY -0.00104 12 4ZZ -0.00780 13 4XY 0.00620 14 4XZ 0.00561 15 4YZ 0.00516 16 2 H 1S 0.52467 17 2S 0.28119 18 3PX 0.00588 19 3PY 0.00248 20 3PZ 0.00368 21 3 H 1S 0.52475 22 2S 0.27898 23 3PX 0.00624 24 3PY 0.00250 25 3PZ 0.00313 26 4 H 1S 0.52686 27 2S 0.29060 28 3PX 0.00232 29 3PY 0.00204 30 3PZ 0.00746 31 5 C 1S 1.99207 32 2S 0.69367 33 2PX 0.64387 34 2PY 0.73557 35 2PZ 0.71566 36 3S 0.60571 37 3PX 0.20786 38 3PY 0.31516 39 3PZ 0.29034 40 4XX -0.00576 41 4YY -0.00675 42 4ZZ -0.00742 43 4XY 0.00633 44 4XZ 0.00900 45 4YZ 0.00425 46 6 C 1S 1.99218 47 2S 0.70328 48 2PX 0.56217 49 2PY 0.73505 50 2PZ 0.71038 51 3S 0.48661 52 3PX 0.09297 53 3PY 0.28109 54 3PZ 0.21861 55 4XX 0.00598 56 4YY -0.00310 57 4ZZ -0.00249 58 4XY 0.01439 59 4XZ 0.01648 60 4YZ 0.00624 61 7 H 1S 0.52562 62 2S 0.28174 63 3PX 0.00177 64 3PY 0.00810 65 3PZ 0.00205 66 8 H 1S 0.52618 67 2S 0.28457 68 3PX 0.00175 69 3PY 0.00247 70 3PZ 0.00767 71 9 H 1S 0.52452 72 2S 0.27957 73 3PX 0.00647 74 3PY 0.00264 75 3PZ 0.00280 76 10 H 1S 0.53552 77 2S 0.29272 78 3PX 0.00128 79 3PY 0.00209 80 3PZ 0.00806 81 11 H 1S 0.53482 82 2S 0.27940 83 3PX 0.00105 84 3PY 0.00820 85 3PZ 0.00182 86 12 C 1S 1.99208 87 2S 0.69437 88 2PX 0.77103 89 2PY 0.74970 90 2PZ 0.57218 91 3S 0.60792 92 3PX 0.35289 93 3PY 0.33201 94 3PZ 0.13129 95 4XX -0.00828 96 4YY -0.00689 97 4ZZ -0.00266 98 4XY 0.00426 99 4XZ 0.00744 100 4YZ 0.00546 101 13 H 1S 0.52651 102 2S 0.28606 103 3PX 0.00235 104 3PY 0.00799 105 3PZ 0.00154 106 14 H 1S 0.52614 107 2S 0.28513 108 3PX 0.00597 109 3PY 0.00305 110 3PZ 0.00285 111 15 H 1S 0.52185 112 2S 0.26507 113 3PX 0.00658 114 3PY 0.00267 115 3PZ 0.00296 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82651 119 2PY 0.81907 120 2PZ 0.82318 121 3S 0.89037 122 3PX 0.41249 123 3PY 0.41518 124 3PZ 0.42259 125 4XX -0.00364 126 4YY -0.00226 127 4ZZ -0.00287 128 4XY 0.00954 129 4XZ 0.01029 130 4YZ 0.00914 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92165 134 2PY 0.99820 135 2PZ 1.01381 136 3S 0.97697 137 3PX 0.50597 138 3PY 0.57496 139 3PZ 0.60561 140 4XX 0.00322 141 4YY -0.00688 142 4ZZ -0.00988 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00592 146 18 H 1S 0.48413 147 2S 0.12164 148 3PX 0.01145 149 3PY 0.01634 150 3PZ 0.01202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.386634 0.392159 0.387539 -0.042114 -0.033159 2 H 0.386634 0.498280 -0.021882 -0.023882 0.004100 -0.003738 3 H 0.392159 -0.021882 0.493681 -0.023187 -0.002642 0.003679 4 H 0.387539 -0.023882 -0.023187 0.514768 -0.003162 -0.002092 5 C -0.042114 0.004100 -0.002642 -0.003162 4.920457 -0.035587 6 C -0.033159 -0.003738 0.003679 -0.002092 -0.035587 4.733961 7 H 0.004072 -0.000187 0.000011 0.000004 0.389734 -0.002557 8 H -0.003090 0.000036 -0.000388 0.003267 0.389137 -0.003344 9 H -0.003453 -0.000054 0.002948 -0.000342 0.391297 0.002799 10 H -0.005391 0.000187 -0.000040 0.003612 0.000324 0.386351 11 H 0.004593 0.000225 -0.000144 -0.000034 -0.000503 0.402650 12 C -0.046608 -0.002799 -0.003365 0.003936 -0.043569 -0.039804 13 H 0.003875 0.000042 0.000018 -0.000202 -0.002715 -0.002218 14 H -0.003240 -0.000539 0.003395 0.000049 -0.003290 0.003543 15 H -0.003006 0.003211 -0.000307 0.000014 0.003707 -0.005796 16 N 0.225055 -0.032504 -0.028515 -0.030479 0.232369 0.165878 17 O -0.000085 0.010584 0.000204 -0.000482 0.002112 0.274766 18 H 0.001972 0.000198 -0.000018 -0.000044 -0.000083 -0.025487 7 8 9 10 11 12 1 C 0.004072 -0.003090 -0.003453 -0.005391 0.004593 -0.046608 2 H -0.000187 0.000036 -0.000054 0.000187 0.000225 -0.002799 3 H 0.000011 -0.000388 0.002948 -0.000040 -0.000144 -0.003365 4 H 0.000004 0.003267 -0.000342 0.003612 -0.000034 0.003936 5 C 0.389734 0.389137 0.391297 0.000324 -0.000503 -0.043569 6 C -0.002557 -0.003344 0.002799 0.386351 0.402650 -0.039804 7 H 0.501422 -0.023641 -0.023140 -0.000733 0.004629 -0.003422 8 H -0.023641 0.506252 -0.023206 0.003941 -0.000398 0.003939 9 H -0.023140 -0.023206 0.496933 -0.000068 -0.000247 -0.002435 10 H -0.000733 0.003941 -0.000068 0.556291 -0.033450 0.004341 11 H 0.004629 -0.000398 -0.000247 -0.033450 0.530543 -0.004801 12 C -0.003422 0.003939 -0.002435 0.004341 -0.004801 4.938282 13 H 0.003256 0.000042 -0.000520 -0.000023 0.003717 0.389072 14 H -0.000320 -0.000009 0.003097 -0.000158 -0.000042 0.391115 15 H 0.000017 -0.000182 0.000007 0.000336 -0.000241 0.389122 16 N -0.029921 -0.029723 -0.027542 -0.039510 -0.048969 0.234242 17 O 0.000045 0.000026 -0.000081 -0.025108 -0.037691 -0.004475 18 H 0.000004 -0.000013 0.000003 -0.011227 0.005453 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003240 -0.003006 0.225055 -0.000085 0.001972 2 H 0.000042 -0.000539 0.003211 -0.032504 0.010584 0.000198 3 H 0.000018 0.003395 -0.000307 -0.028515 0.000204 -0.000018 4 H -0.000202 0.000049 0.000014 -0.030479 -0.000482 -0.000044 5 C -0.002715 -0.003290 0.003707 0.232369 0.002112 -0.000083 6 C -0.002218 0.003543 -0.005796 0.165878 0.274766 -0.025487 7 H 0.003256 -0.000320 0.000017 -0.029921 0.000045 0.000004 8 H 0.000042 -0.000009 -0.000182 -0.029723 0.000026 -0.000013 9 H -0.000520 0.003097 0.000007 -0.027542 -0.000081 0.000003 10 H -0.000023 -0.000158 0.000336 -0.039510 -0.025108 -0.011227 11 H 0.003717 -0.000042 -0.000241 -0.048969 -0.037691 0.005453 12 C 0.389072 0.391115 0.389122 0.234242 -0.004475 0.000025 13 H 0.506171 -0.024009 -0.021558 -0.030275 -0.000240 0.000003 14 H -0.024009 0.505071 -0.022301 -0.029292 0.000073 -0.000005 15 H -0.021558 -0.022301 0.474008 -0.028623 0.011014 -0.000288 16 N -0.030275 -0.029292 -0.028623 6.962883 -0.062572 0.000484 17 O -0.000240 0.000073 0.011014 -0.062572 8.022587 0.297591 18 H 0.000003 -0.000005 -0.000288 0.000484 0.297591 0.377019 Mulliken charges: 1 1 C -0.208549 2 H 0.182088 3 H 0.184393 4 H 0.170717 5 C -0.199573 6 C 0.180154 7 H 0.180728 8 H 0.177351 9 H 0.184004 10 H 0.160323 11 H 0.174711 12 C -0.202797 13 H 0.175562 14 H 0.176863 15 H 0.200866 16 N -0.402986 17 O -0.488269 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328648 5 C 0.342510 6 C 0.515188 12 C 0.350495 16 N -0.402986 17 O -0.133855 Electronic spatial extent (au): = 608.4849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7878 Z= -1.3320 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0474 ZZ= -30.4790 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3993 ZZ= -0.8310 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8221 YYY= 1.2214 ZZZ= 0.5298 XYY= -1.6873 XXY= 7.7547 XXZ= -7.8383 XZZ= -0.7815 YZZ= -0.3525 YYZ= -0.6181 XYZ= 1.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2893 YYYY= -175.1772 ZZZZ= -176.0159 XXXY= -22.9133 XXXZ= 16.2168 YYYX= -1.3370 YYYZ= -0.9440 ZZZX= 1.9354 ZZZY= -3.3376 XXYY= -82.0809 XXZZ= -82.6884 YYZZ= -62.6015 XXYZ= 1.0193 YYXZ= 1.2738 ZZXY= -1.5993 N-N= 2.849050456432D+02 E-N=-1.231896198465D+03 KE= 2.866401962895D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351290 29.027823 2 O -14.637523 21.960083 3 O -10.470738 15.888911 4 O -10.412723 15.883936 5 O -10.410938 15.883878 6 O -10.404205 15.883933 7 O -1.244048 2.354079 8 O -1.175407 1.984399 9 O -0.924913 1.422273 10 O -0.919501 1.421136 11 O -0.903888 1.626823 12 O -0.803288 1.580107 13 O -0.734590 1.536231 14 O -0.708026 1.244302 15 O -0.697221 1.266487 16 O -0.669459 1.337238 17 O -0.635628 1.333490 18 O -0.603443 1.141986 19 O -0.594830 1.252818 20 O -0.583685 1.358619 21 O -0.577589 1.185321 22 O -0.574777 1.227065 23 O -0.572418 1.230952 24 O -0.529295 2.014031 25 O -0.487626 2.274176 26 V -0.124592 1.110275 27 V -0.097229 1.335596 28 V -0.068005 1.404545 29 V -0.064429 1.357373 30 V -0.061559 1.746658 31 V -0.050456 1.449746 32 V -0.028782 1.349980 33 V -0.025050 1.388382 34 V -0.018785 1.511861 35 V -0.011964 1.090969 36 V 0.000221 1.312349 37 V 0.006034 1.112040 38 V 0.010635 1.308771 39 V 0.023067 1.305808 40 V 0.037362 1.154834 41 V 0.046710 1.134449 42 V 0.074872 1.979454 43 V 0.290496 1.712185 44 V 0.296776 1.832675 45 V 0.300733 1.836795 46 V 0.313374 1.716629 47 V 0.332292 2.453587 48 V 0.372713 2.480464 49 V 0.421981 1.880031 50 V 0.430422 1.804086 51 V 0.464838 1.872742 52 V 0.537982 2.608803 53 V 0.547901 2.596633 54 V 0.562620 2.770536 55 V 0.584426 2.220639 56 V 0.596192 2.353854 57 V 0.624007 2.256450 58 V 0.644496 2.400543 59 V 0.664593 2.331031 60 V 0.667802 2.386424 61 V 0.683970 2.185394 62 V 0.694521 2.309050 63 V 0.708250 2.312402 64 V 0.722093 2.207810 65 V 0.731613 2.517857 66 V 0.740121 2.493114 67 V 0.742171 2.439697 68 V 0.756621 2.544470 69 V 0.775136 2.530903 70 V 0.780950 2.531536 71 V 0.833735 2.829746 72 V 0.899190 3.144143 73 V 0.990822 2.654022 74 V 1.038164 2.401603 75 V 1.060796 2.419615 76 V 1.192569 2.555490 77 V 1.260204 2.474421 78 V 1.268228 2.487998 79 V 1.278079 2.570784 80 V 1.306434 2.569954 81 V 1.314734 2.586206 82 V 1.429384 2.723918 83 V 1.431973 2.726798 84 V 1.551785 3.181475 85 V 1.602223 3.023290 86 V 1.607973 3.089531 87 V 1.629631 3.177754 88 V 1.637272 3.129465 89 V 1.649751 3.207827 90 V 1.656233 2.979650 91 V 1.689696 3.239699 92 V 1.699190 3.456850 93 V 1.723304 3.259666 94 V 1.824014 2.908359 95 V 1.825237 3.008836 96 V 1.836833 2.911513 97 V 1.857750 3.312237 98 V 1.863286 3.238965 99 V 1.878750 3.248339 100 V 1.892874 3.427042 101 V 1.908260 3.285194 102 V 1.912878 3.223161 103 V 1.917222 3.301459 104 V 1.931492 3.177048 105 V 1.935017 3.318147 106 V 2.053226 3.507273 107 V 2.111094 3.442091 108 V 2.119323 3.458676 109 V 2.143722 3.477013 110 V 2.204330 3.393148 111 V 2.224208 3.407206 112 V 2.231160 3.433849 113 V 2.271037 3.528758 114 V 2.399135 3.662523 115 V 2.406586 3.749776 116 V 2.417539 3.647189 117 V 2.448443 3.593966 118 V 2.451072 3.622935 119 V 2.461271 3.715239 120 V 2.476865 3.640538 121 V 2.489380 3.754493 122 V 2.505360 3.879170 123 V 2.530026 3.877344 124 V 2.637008 4.286715 125 V 2.669077 3.798155 126 V 2.684676 3.958211 127 V 2.701999 3.959850 128 V 2.734554 4.104689 129 V 2.744389 4.158850 130 V 2.747805 4.175840 131 V 2.768377 4.278143 132 V 2.818475 4.288229 133 V 2.976224 4.922309 134 V 3.039665 4.970680 135 V 3.049534 4.958337 136 V 3.068325 5.016053 137 V 3.210185 5.058764 138 V 3.221874 5.097192 139 V 3.223534 5.207936 140 V 3.238828 5.190726 141 V 3.255861 5.142581 142 V 3.282862 5.637166 143 V 3.311221 5.197431 144 V 3.333492 5.346979 145 V 3.797551 9.892336 146 V 3.987809 10.414426 147 V 4.311987 10.166173 148 V 4.334689 10.116024 149 V 4.340122 10.137258 150 V 4.347375 10.183590 Total kinetic energy from orbitals= 2.866401962895D+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: KK_OH_MOs 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 C 1 S Cor( 1S) 1.99946 -10.28744 2 C 1 S Val( 2S) 1.11197 -0.47222 3 C 1 S Ryd( 3S) 0.00128 1.10859 4 C 1 S Ryd( 4S) 0.00002 4.13896 5 C 1 px Val( 2p) 1.29135 -0.30018 6 C 1 px Ryd( 3p) 0.00357 0.52141 7 C 1 py Val( 2p) 0.79553 -0.26066 8 C 1 py Ryd( 3p) 0.00344 0.39874 9 C 1 pz Val( 2p) 1.28034 -0.29830 10 C 1 pz Ryd( 3p) 0.00314 0.52805 11 C 1 dxy Ryd( 3d) 0.00045 2.04597 12 C 1 dxz Ryd( 3d) 0.00062 2.15873 13 C 1 dyz Ryd( 3d) 0.00038 1.98050 14 C 1 dx2y2 Ryd( 3d) 0.00129 2.13304 15 C 1 dz2 Ryd( 3d) 0.00100 2.22507 16 H 2 S Val( 1S) 0.72710 -0.08703 17 H 2 S Ryd( 2S) 0.00139 0.48944 18 H 2 px Ryd( 2p) 0.00025 2.58339 19 H 2 py Ryd( 2p) 0.00013 2.20107 20 H 2 pz Ryd( 2p) 0.00014 2.33811 21 H 3 S Val( 1S) 0.72688 -0.08817 22 H 3 S Ryd( 2S) 0.00050 0.47607 23 H 3 px Ryd( 2p) 0.00027 2.64457 24 H 3 py Ryd( 2p) 0.00012 2.19512 25 H 3 pz Ryd( 2p) 0.00010 2.27707 26 H 4 S Val( 1S) 0.73692 -0.09746 27 H 4 S Ryd( 2S) 0.00053 0.47596 28 H 4 px Ryd( 2p) 0.00006 2.16945 29 H 4 py Ryd( 2p) 0.00010 2.14500 30 H 4 pz Ryd( 2p) 0.00035 2.78416 31 C 5 S Cor( 1S) 1.99946 -10.28951 32 C 5 S Val( 2S) 1.11158 -0.47377 33 C 5 S Ryd( 3S) 0.00117 1.11090 34 C 5 S Ryd( 4S) 0.00002 4.13711 35 C 5 px Val( 2p) 0.98838 -0.27739 36 C 5 px Ryd( 3p) 0.00304 0.45117 37 C 5 py Val( 2p) 1.21385 -0.29485 38 C 5 py Ryd( 3p) 0.00308 0.50588 39 C 5 pz Val( 2p) 1.16473 -0.29069 40 C 5 pz Ryd( 3p) 0.00308 0.49407 41 C 5 dxy Ryd( 3d) 0.00062 1.99423 42 C 5 dxz Ryd( 3d) 0.00087 2.06668 43 C 5 dyz Ryd( 3d) 0.00047 1.98518 44 C 5 dx2y2 Ryd( 3d) 0.00095 2.24649 45 C 5 dz2 Ryd( 3d) 0.00083 2.24777 46 C 6 S Cor( 1S) 1.99939 -10.36052 47 C 6 S Val( 2S) 1.01814 -0.45914 48 C 6 S Ryd( 3S) 0.00457 1.04921 49 C 6 S Ryd( 4S) 0.00008 4.14403 50 C 6 px Val( 2p) 0.67557 -0.26021 51 C 6 px Ryd( 3p) 0.00604 0.44329 52 C 6 py Val( 2p) 1.12685 -0.30088 53 C 6 py Ryd( 3p) 0.00345 0.54261 54 C 6 pz Val( 2p) 1.06463 -0.28895 55 C 6 pz Ryd( 3p) 0.00471 0.56296 56 C 6 dxy Ryd( 3d) 0.00161 1.95414 57 C 6 dxz Ryd( 3d) 0.00176 2.00689 58 C 6 dyz Ryd( 3d) 0.00088 1.93989 59 C 6 dx2y2 Ryd( 3d) 0.00228 2.17264 60 C 6 dz2 Ryd( 3d) 0.00159 2.26662 61 H 7 S Val( 1S) 0.73010 -0.09189 62 H 7 S Ryd( 2S) 0.00058 0.47973 63 H 7 px Ryd( 2p) 0.00006 2.12312 64 H 7 py Ryd( 2p) 0.00039 2.83037 65 H 7 pz Ryd( 2p) 0.00005 2.15549 66 H 8 S Val( 1S) 0.73251 -0.09409 67 H 8 S Ryd( 2S) 0.00058 0.47720 68 H 8 px Ryd( 2p) 0.00006 2.12766 69 H 8 py Ryd( 2p) 0.00007 2.20460 70 H 8 pz Ryd( 2p) 0.00038 2.77520 71 H 9 S Val( 1S) 0.72511 -0.08819 72 H 9 S Ryd( 2S) 0.00055 0.47396 73 H 9 px Ryd( 2p) 0.00033 2.62538 74 H 9 py Ryd( 2p) 0.00008 2.23359 75 H 9 pz Ryd( 2p) 0.00009 2.25981 76 H 10 S Val( 1S) 0.76102 -0.11532 77 H 10 S Ryd( 2S) 0.00098 0.45766 78 H 10 px Ryd( 2p) 0.00006 2.15290 79 H 10 py Ryd( 2p) 0.00007 2.23017 80 H 10 pz Ryd( 2p) 0.00045 2.79300 81 H 11 S Val( 1S) 0.74922 -0.09727 82 H 11 S Ryd( 2S) 0.00120 0.46590 83 H 11 px Ryd( 2p) 0.00004 2.15524 84 H 11 py Ryd( 2p) 0.00047 2.81672 85 H 11 pz Ryd( 2p) 0.00006 2.24699 86 C 12 S Cor( 1S) 1.99946 -10.28105 87 C 12 S Val( 2S) 1.11563 -0.46697 88 C 12 S Ryd( 3S) 0.00133 1.11951 89 C 12 S Ryd( 4S) 0.00002 4.14322 90 C 12 px Val( 2p) 1.29233 -0.29196 91 C 12 px Ryd( 3p) 0.00333 0.53696 92 C 12 py Val( 2p) 1.25135 -0.28974 93 C 12 py Ryd( 3p) 0.00318 0.52484 94 C 12 pz Val( 2p) 0.81762 -0.25643 95 C 12 pz Ryd( 3p) 0.00343 0.41669 96 C 12 dxy Ryd( 3d) 0.00050 2.08139 97 C 12 dxz Ryd( 3d) 0.00057 2.13938 98 C 12 dyz Ryd( 3d) 0.00047 1.94870 99 C 12 dx2y2 Ryd( 3d) 0.00085 2.29381 100 C 12 dz2 Ryd( 3d) 0.00133 2.11061 101 H 13 S Val( 1S) 0.73334 -0.08689 102 H 13 S Ryd( 2S) 0.00051 0.48620 103 H 13 px Ryd( 2p) 0.00006 2.18257 104 H 13 py Ryd( 2p) 0.00038 2.83588 105 H 13 pz Ryd( 2p) 0.00006 2.11121 106 H 14 S Val( 1S) 0.73254 -0.08632 107 H 14 S Ryd( 2S) 0.00050 0.48130 108 H 14 px Ryd( 2p) 0.00026 2.61502 109 H 14 py Ryd( 2p) 0.00010 2.27829 110 H 14 pz Ryd( 2p) 0.00014 2.23343 111 H 15 S Val( 1S) 0.71597 -0.06910 112 H 15 S Ryd( 2S) 0.00104 0.50177 113 H 15 px Ryd( 2p) 0.00030 2.63806 114 H 15 py Ryd( 2p) 0.00007 2.25291 115 H 15 pz Ryd( 2p) 0.00015 2.27294 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27220 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51661 119 N 16 S Ryd( 4S) 0.00003 3.90281 120 N 16 px Val( 2p) 1.35128 -0.49132 121 N 16 px Ryd( 3p) 0.00048 0.78591 122 N 16 py Val( 2p) 1.34180 -0.48966 123 N 16 py Ryd( 3p) 0.00061 0.80143 124 N 16 pz Val( 2p) 1.34969 -0.48995 125 N 16 pz Ryd( 3p) 0.00060 0.80493 126 N 16 dxy Ryd( 3d) 0.00082 1.89641 127 N 16 dxz Ryd( 3d) 0.00094 1.95945 128 N 16 dyz Ryd( 3d) 0.00078 1.84051 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.09176 130 N 16 dz2 Ryd( 3d) 0.00095 2.08559 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66983 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52347 135 O 17 px Val( 2p) 1.58248 -0.48112 136 O 17 px Ryd( 3p) 0.00198 0.91812 137 O 17 py Val( 2p) 1.70578 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95882 139 O 17 pz Val( 2p) 1.75512 -0.49429 140 O 17 pz Ryd( 3p) 0.00132 0.92663 141 O 17 dxy Ryd( 3d) 0.00080 2.19805 142 O 17 dxz Ryd( 3d) 0.00133 2.18977 143 O 17 dyz Ryd( 3d) 0.00152 2.16348 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00746 145 O 17 dz2 Ryd( 3d) 0.00203 1.87006 146 H 18 S Val( 1S) 0.47551 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32536 149 H 18 py Ryd( 2p) 0.00100 2.51093 150 H 18 pz Ryd( 2p) 0.00091 2.40347 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49383 1.99946 4.47919 0.01518 6.49383 H 2 0.27099 0.00000 0.72710 0.00190 0.72901 H 3 0.27212 0.00000 0.72688 0.00099 0.72788 H 4 0.26204 0.00000 0.73692 0.00104 0.73796 C 5 -0.49214 1.99946 4.47854 0.01414 6.49214 C 6 0.08847 1.99939 3.88519 0.02695 5.91153 H 7 0.26882 0.00000 0.73010 0.00108 0.73118 H 8 0.26640 0.00000 0.73251 0.00109 0.73360 H 9 0.27385 0.00000 0.72511 0.00105 0.72615 H 10 0.23742 0.00000 0.76102 0.00156 0.76258 H 11 0.24902 0.00000 0.74922 0.00177 0.75098 C 12 -0.49141 1.99946 4.47694 0.01501 6.49141 H 13 0.26565 0.00000 0.73334 0.00101 0.73435 H 14 0.26646 0.00000 0.73254 0.00100 0.73354 H 15 0.28246 0.00000 0.71597 0.00156 0.71754 N 16 -0.32161 1.99949 5.31498 0.00714 7.32161 O 17 -0.72545 1.99981 6.71321 0.01243 8.72545 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.74) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) C 6 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.76) H 11 1S( 0.75) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.72) N 16 [core]2S( 1.27)2p( 4.04) 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 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99098) BD ( 1) C 1 - H 2 ( 63.67%) 0.7980* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6807 0.0126 0.2970 0.0201 0.4259 -0.0081 -0.0082 -0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0111 2. (1.99045) BD ( 1) C 1 - H 3 ( 63.61%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 0.7303 -0.0137 0.2890 0.0205 0.3421 -0.0085 0.0085 0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 3. (1.99112) BD ( 1) C 1 - H 4 ( 63.13%) 0.7945* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0480 -0.0027 -0.1975 -0.0241 0.8343 -0.0119 0.0002 -0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0095 -0.0209 4. (1.98524) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8856 -0.0377 0.0680 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8600 0.0020 -0.0732 -0.0001 0.0007 -0.0003 -0.0027 -0.0153 -0.0088 5. (1.99060) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0445 -0.0224 0.8542 -0.0047 -0.0635 0.0135 -0.0052 0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 -0.0004 6. (1.99084) BD ( 1) C 5 - H 8 ( 63.35%) 0.7959* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0559 -0.0227 -0.2502 0.0140 0.8187 -0.0009 0.0015 -0.0056 0.0125 0.0019 -0.0183 ( 36.65%) 0.6054* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0046 -0.0224 7. (1.99029) BD ( 1) C 5 - H 9 ( 63.69%) 0.7981* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7154 0.0064 0.2990 -0.0156 0.3648 -0.0193 0.0122 0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0070 8. (1.98454) BD ( 1) C 5 - N 16 ( 34.07%) 0.5837* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3417 0.0153 0.4366 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3323 0.0002 -0.4272 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 9. (1.99024) BD ( 1) C 6 - H 10 ( 62.33%) 0.7895* C 6 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.0075 0.0157 -0.2162 0.0248 0.8180 -0.0093 -0.0006 0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0028 -0.0233 10. (1.98441) BD ( 1) C 6 - H 11 ( 62.92%) 0.7932* C 6 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0358 0.0295 0.8385 -0.0146 -0.1211 0.0167 0.0051 -0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0233 0.0017 11. (1.98195) BD ( 1) C 6 - N 16 ( 32.72%) 0.5720* C 6 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3678 -0.0077 -0.3814 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3147 -0.0015 0.3437 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 12. (1.99697) BD ( 1) C 6 - O 17 ( 33.90%) 0.5822* C 6 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3348 0.0030 0.4088 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2700 -0.0071 -0.4222 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 13. (1.99083) BD ( 1) C 12 - H 13 ( 63.30%) 0.7956* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0474 -0.0007 0.8561 -0.0075 -0.0381 -0.0261 0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0222 0.0056 14. (1.99048) BD ( 1) C 12 - H 14 ( 63.32%) 0.7958* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.7008 -0.0109 0.3618 -0.0128 0.3347 0.0201 0.0150 0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0077 -0.0127 15. (1.99057) BD ( 1) C 12 - H 15 ( 64.22%) 0.8014* C 12 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7102 0.0135 0.2880 -0.0125 0.3775 0.0170 -0.0122 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0058 -0.0124 16. (1.98442) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2281 0.0105 -0.8598 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2248 0.0001 0.8328 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 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 -0.4311 -0.0283 0.6317 0.0164 -0.4384 0.0092 -0.0049 0.0036 -0.0224 -0.0099 0.0101 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0325 0.0223 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99939) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 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 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. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.2784 -0.0037 -0.2495 0.0063 0.6360 -0.0070 -0.0111 0.0136 0.0121 0.0016 -0.0168 25. (1.90253) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0361 0.0072 -0.0006 0.5567 -0.0087 0.6812 -0.0085 0.4726 -0.0063 0.0147 -0.0096 -0.0155 0.0019 -0.0251 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.28( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 0.0199 0.8394 -0.0090 0.1897 0.0114 0.4342 -0.2228 -0.0414 -0.1140 0.0120 0.0499 27. (0.00305) RY*( 2) C 1 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0117 -0.0018 -0.0096 -0.4479 0.0010 0.0704 0.0177 0.8337 0.1452 0.0404 -0.2596 -0.0161 0.0920 28. (0.00152) RY*( 3) C 1 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 -0.0035 -0.1055 -0.0475 0.6680 0.0026 -0.1189 0.0814 0.0176 0.0355 -0.0568 -0.0839 29. (0.00035) RY*( 4) C 1 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0034 0.0317 0.0316 -0.6791 -0.0023 0.0816 -0.1408 -0.0292 -0.0516 -0.2500 -0.0980 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.50( 8.29%)d26.64( 88.40%) 31. (0.00002) RY*( 6) C 1 s( 1.85%)p 4.25( 7.88%)d48.72( 90.27%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 33. (0.00001) RY*( 8) C 1 s( 2.07%)p 1.67( 3.45%)d45.59( 94.48%) 34. (0.00002) RY*( 9) C 1 s( 15.60%)p 0.05( 0.73%)d 5.36( 83.67%) 35. (0.00000) RY*(10) C 1 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.23%) 36. (0.00140) RY*( 1) H 2 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0842 0.0091 37. (0.00006) RY*( 2) H 2 s( 0.77%)p99.99( 99.23%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0362 0.0182 0.0162 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0154 -0.0349 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00303) RY*( 1) C 5 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0014 -0.0103 -0.0168 -0.7663 0.0126 0.5564 0.1500 -0.1090 -0.0586 0.1400 0.2117 49. (0.00297) RY*( 2) C 5 s( 0.59%)p99.99( 89.70%)d16.45( 9.71%) 0.0000 0.0009 0.0768 0.0020 -0.0184 -0.5574 -0.0083 -0.4440 -0.0118 -0.6234 0.0577 0.0768 -0.0701 0.2286 -0.1752 50. (0.00116) RY*( 3) C 5 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 -0.0312 0.5258 0.0183 -0.1793 0.0227 -0.2581 -0.0807 -0.0904 0.0660 0.0329 -0.0085 51. (0.00027) RY*( 4) C 5 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0261 -0.5883 -0.0135 0.3099 -0.0176 0.3965 -0.0902 -0.1094 0.0455 0.0955 -0.0439 52. (0.00003) RY*( 5) C 5 s( 0.89%)p10.26( 9.11%)d99.99( 90.01%) 53. (0.00002) RY*( 6) C 5 s( 2.05%)p 1.16( 2.38%)d46.65( 95.57%) 54. (0.00001) RY*( 7) C 5 s( 2.20%)p 0.13( 0.28%)d44.37( 97.53%) 55. (0.00001) RY*( 8) C 5 s( 1.73%)p 1.12( 1.94%)d55.54( 96.33%) 56. (0.00001) RY*( 9) C 5 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 57. (0.00000) RY*(10) C 5 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 58. (0.00541) RY*( 1) C 6 s( 2.24%)p33.42( 74.80%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 0.0463 -0.6736 0.0044 -0.2945 0.0172 0.4529 -0.2091 -0.0238 0.1592 -0.3337 0.2207 59. (0.00513) RY*( 2) C 6 s( 31.43%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5603 -0.0152 -0.0094 -0.0979 0.0433 0.0196 0.0259 -0.7028 -0.1193 -0.1327 0.1410 -0.3458 0.0890 60. (0.00280) RY*( 3) C 6 s( 5.81%)p14.26( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 -0.0149 0.4118 -0.0186 -0.8090 0.0344 0.0520 -0.0776 -0.0860 -0.0361 0.2218 0.2223 61. (0.00163) RY*( 4) C 6 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.66%) 0.0000 0.0061 0.3527 -0.0549 -0.0130 0.0502 -0.0032 0.3034 0.0175 0.2663 0.5556 -0.3869 0.0029 0.1196 0.4836 62. (0.00103) RY*( 5) C 6 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6235 0.0785 -0.0397 -0.0924 0.0123 0.0578 0.0142 0.1867 0.1339 0.6018 -0.1304 0.2507 -0.3105 63. (0.00064) RY*( 6) C 6 s( 0.91%)p46.98( 42.63%)d62.21( 56.46%) 0.0000 0.0228 0.0678 -0.0629 -0.0297 0.5447 0.0077 0.2131 0.0116 0.2884 -0.2136 0.3431 0.0707 -0.5757 0.2546 64. (0.00011) RY*( 7) C 6 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2230 -0.0013 0.1245 -0.0101 0.2583 -0.2715 -0.4801 0.1821 0.0036 -0.4188 65. (0.00002) RY*( 8) C 6 s( 1.34%)p 7.60( 10.19%)d66.03( 88.47%) 66. (0.00001) RY*( 9) C 6 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 67. (0.00000) RY*(10) C 6 s( 69.61%)p 0.06( 4.32%)d 0.37( 26.07%) 68. (0.00058) RY*( 1) H 7 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0429 -0.0325 0.0075 69. (0.00005) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.22%)p99.99( 99.78%) 72. (0.00058) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0299 0.0148 -0.0315 73. (0.00005) RY*( 2) H 8 s( 0.05%)p99.99( 99.95%) 74. (0.00005) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 75. (0.00000) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 76. (0.00055) RY*( 1) H 9 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0217 0.0297 77. (0.00005) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 78. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 79. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 80. (0.00100) RY*( 1) H 10 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0888 0.0323 -0.0918 81. (0.00008) RY*( 2) H 10 s( 0.18%)p99.99( 99.82%) 82. (0.00004) RY*( 3) H 10 s( 1.12%)p88.06( 98.88%) 83. (0.00001) RY*( 4) H 10 s( 0.49%)p99.99( 99.51%) 84. (0.00124) RY*( 1) H 11 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0424 -0.1156 0.0926 85. (0.00006) RY*( 2) H 11 s( 0.22%)p99.99( 99.78%) 86. (0.00003) RY*( 3) H 11 s( 1.48%)p66.75( 98.52%) 87. (0.00001) RY*( 4) H 11 s( 0.73%)p99.99( 99.27%) 88. (0.00335) RY*( 1) C 12 s( 0.32%)p99.99( 92.26%)d23.56( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 0.0169 0.8256 0.0123 0.4472 -0.0033 0.2012 -0.0134 -0.2309 -0.1145 -0.0741 -0.0471 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 0.0118 0.4840 -0.0173 -0.7896 -0.0059 -0.2244 0.0078 -0.1533 0.1976 0.1258 0.1134 90. (0.00162) RY*( 3) C 12 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0051 -0.0632 0.0115 -0.2111 -0.0448 0.6372 0.0064 0.0788 -0.0264 0.0283 0.1060 91. (0.00031) RY*( 4) C 12 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0051 -0.0178 -0.0080 0.2006 0.0317 -0.6749 -0.0275 -0.0827 -0.1171 -0.0613 0.2320 92. (0.00004) RY*( 5) C 12 s( 8.51%)p 0.38( 3.27%)d10.36( 88.21%) 93. (0.00002) RY*( 6) C 12 s( 0.74%)p 9.02( 6.65%)d99.99( 92.61%) 94. (0.00002) RY*( 7) C 12 s( 0.02%)p99.99( 6.86%)d99.99( 93.13%) 95. (0.00001) RY*( 8) C 12 s( 2.73%)p 0.81( 2.20%)d34.78( 95.07%) 96. (0.00001) RY*( 9) C 12 s( 0.38%)p 0.90( 0.34%)d99.99( 99.27%) 97. (0.00000) RY*(10) C 12 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 98. (0.00051) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0010 -0.0334 0.0198 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.01%)p 1.00( 99.99%) 101. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 14 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0308 0.0074 0.0172 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.18%)p99.99( 99.82%) 106. (0.00105) RY*( 1) H 15 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0048 0.0830 107. (0.00007) RY*( 2) H 15 s( 1.13%)p87.11( 98.87%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.09%)p99.99( 99.91%) 110. (0.00128) RY*( 1) N 16 s( 52.81%)p 0.85( 44.94%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0536 0.0052 -0.1562 0.0035 0.3970 0.0027 0.5170 0.0039 0.0703 0.1033 0.0827 -0.0084 111. (0.00087) RY*( 2) N 16 s( 19.06%)p 3.21( 61.23%)d 1.03( 19.70%) 0.0000 0.0005 0.4313 0.0678 0.0070 0.5720 0.0011 -0.5296 -0.0013 -0.0674 -0.0309 0.4097 0.0797 -0.1306 0.0694 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.69%)d15.69( 89.60%) 0.0000 0.0004 0.2371 0.0297 0.0027 0.1708 0.0010 -0.0528 -0.0031 -0.1219 0.7459 -0.4749 -0.3054 0.0445 0.1373 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.51( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0882 0.0263 0.0023 -0.0338 -0.0059 0.0515 -0.0054 -0.0204 -0.2048 0.2178 -0.9088 -0.0072 -0.2682 114. (0.00058) RY*( 5) N 16 s( 7.90%)p 0.76( 6.02%)d10.90( 86.08%) 0.0000 0.0014 0.2778 0.0422 -0.0161 -0.0779 0.0032 -0.1065 -0.0083 -0.2061 -0.5677 -0.5030 -0.1131 -0.1057 0.5115 115. (0.00055) RY*( 6) N 16 s( 1.29%)p 4.19( 5.40%)d72.46( 93.32%) 0.0000 0.0005 0.1134 0.0028 -0.0064 -0.0508 -0.0152 -0.2041 0.0097 0.0967 -0.0770 -0.4003 0.1160 -0.5796 -0.6462 116. (0.00042) RY*( 7) N 16 s( 3.06%)p 2.02( 6.18%)d29.62( 90.76%) 0.0000 0.0007 0.1448 0.0984 -0.0043 0.0758 0.0115 -0.1867 0.0139 -0.1444 -0.1846 -0.2529 0.1115 0.7765 -0.4407 117. (0.00029) RY*( 8) N 16 s( 9.00%)p 8.90( 80.08%)d 1.21( 10.92%) 0.0000 0.0019 0.2936 0.0614 0.0040 -0.1161 -0.0042 0.4048 0.0029 -0.7896 0.0550 0.1928 0.1571 -0.1378 -0.1592 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.98( 89.40%)d 3.15( 8.04%) 0.0000 0.0044 0.1596 0.0086 0.0050 -0.7670 0.0009 -0.5486 -0.0029 -0.0681 0.1863 0.1984 0.0006 0.0455 0.0656 119. (0.00001) RY*(10) N 16 s( 97.77%)p 0.02( 1.76%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.31( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1717 -0.0314 0.0034 0.2208 0.0050 0.7553 -0.0021 -0.5227 0.1672 -0.0846 0.0013 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 -0.0043 -0.6002 -0.0071 -0.3405 -0.0077 -0.6301 -0.0270 -0.1278 0.0664 -0.1009 0.1110 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 -0.0025 -0.1200 0.0000 0.0835 -0.0132 0.4134 0.0758 -0.0226 -0.0383 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.84( 84.94%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.33%)p 2.07( 2.76%)d71.93( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.09( 91.33%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 129. (0.00000) RY*(10) O 17 s( 0.04%)p20.36( 0.90%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7405 0.3945 0.5402 0.0648 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 -0.1714 -0.4227 -0.7581 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 -0.7079 -0.1586 0.5233 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00663) BD*( 1) C 1 - H 2 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6807 -0.0126 -0.2970 -0.0201 -0.4259 0.0081 0.0082 0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0111 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.39%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 -0.7303 0.0137 -0.2890 -0.0205 -0.3421 0.0085 -0.0085 -0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 136. (0.00504) BD*( 1) C 1 - H 4 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0480 0.0027 0.1975 0.0241 -0.8343 0.0119 -0.0002 0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0095 0.0209 137. (0.01906) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8856 -0.0377 0.0680 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8600 0.0020 -0.0732 -0.0001 0.0007 -0.0003 -0.0027 -0.0153 -0.0088 138. (0.00521) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0445 0.0224 -0.8542 0.0047 0.0635 -0.0135 0.0052 -0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0004 139. (0.00514) BD*( 1) C 5 - H 8 ( 36.65%) 0.6054* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0559 0.0227 0.2502 -0.0140 -0.8187 0.0009 -0.0015 0.0056 -0.0125 -0.0019 0.0183 ( 63.35%) -0.7959* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0046 0.0224 140. (0.00457) BD*( 1) C 5 - H 9 ( 36.31%) 0.6025* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7154 -0.0064 -0.2990 0.0156 -0.3648 0.0193 -0.0122 -0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0070 141. (0.01703) BD*( 1) C 5 - N 16 ( 65.93%) 0.8120* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3417 0.0153 0.4366 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3323 0.0002 -0.4272 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 142. (0.01894) BD*( 1) C 6 - H 10 ( 37.67%) 0.6137* C 6 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.0075 -0.0157 0.2162 -0.0248 -0.8180 0.0093 0.0006 -0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0028 0.0233 143. (0.02208) BD*( 1) C 6 - H 11 ( 37.08%) 0.6089* C 6 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0358 -0.0295 -0.8385 0.0146 0.1211 -0.0167 -0.0051 0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0233 -0.0017 144. (0.08998) BD*( 1) C 6 - N 16 ( 67.28%) 0.8202* C 6 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3678 -0.0077 -0.3814 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3147 -0.0015 0.3437 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 145. (0.00724) BD*( 1) C 6 - O 17 ( 66.10%) 0.8130* C 6 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3348 0.0030 0.4088 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2700 -0.0071 -0.4222 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 146. (0.00475) BD*( 1) C 12 - H 13 ( 36.70%) 0.6058* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0474 0.0007 -0.8561 0.0075 0.0381 0.0261 -0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0222 -0.0056 147. (0.00457) BD*( 1) C 12 - H 14 ( 36.68%) 0.6056* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.7008 0.0109 -0.3618 0.0128 -0.3347 -0.0201 -0.0150 -0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0077 0.0127 148. (0.00645) BD*( 1) C 12 - H 15 ( 35.78%) 0.5982* C 12 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7102 -0.0135 -0.2880 0.0125 -0.3775 -0.0170 0.0122 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0058 0.0124 149. (0.01841) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2281 0.0105 -0.8598 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2248 0.0001 0.8328 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 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 0.4311 0.0283 -0.6317 -0.0164 0.4384 -0.0092 0.0049 -0.0036 0.0224 0.0099 -0.0101 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0325 -0.0223 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 ======================================================================================== 9. BD ( 1) C 6 - H 10 166.7 82.8 166.6 96.9 3.3 -- -- -- 10. BD ( 1) C 6 - H 11 82.7 274.0 82.8 270.4 3.6 -- -- -- 11. BD ( 1) C 6 - N 16 66.7 23.8 65.0 27.0 3.4 -- -- -- 12. BD ( 1) C 6 - O 17 60.8 156.4 62.0 155.5 1.5 120.6 337.1 1.6 17. BD ( 1) O 17 - H 18 121.8 123.4 118.4 125.3 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.6 220.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.7 50.8 -- -- -- -- 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) C 1 - H 2 /141. BD*( 1) C 5 - N 16 2.76 0.78 0.042 2. BD ( 1) C 1 - H 3 /144. BD*( 1) C 6 - N 16 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.66 0.78 0.041 4. BD ( 1) C 1 - N 16 / 48. RY*( 1) C 5 1.06 1.61 0.037 4. BD ( 1) C 1 - N 16 / 60. RY*( 3) C 6 1.13 1.69 0.039 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 7 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.65 0.98 0.023 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 6 - H 11 0.64 1.19 0.025 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 12 - H 13 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 5. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.73 0.78 0.041 6. BD ( 1) C 5 - H 8 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 7. BD ( 1) C 5 - H 9 /144. BD*( 1) C 6 - N 16 2.59 0.73 0.040 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 8. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 1.00 1.59 0.036 8. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.09 1.19 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 6 - O 17 1.68 1.06 0.038 8. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.01 1.21 0.031 8. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 9. BD ( 1) C 6 - H 10 /120. RY*( 1) O 17 0.51 1.74 0.027 9. BD ( 1) C 6 - H 10 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 10. BD ( 1) C 6 - H 11 /120. RY*( 1) O 17 1.02 1.73 0.038 10. BD ( 1) C 6 - H 11 /137. BD*( 1) C 1 - N 16 2.58 0.79 0.040 10. BD ( 1) C 6 - H 11 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 11. BD ( 1) C 6 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 11. BD ( 1) C 6 - N 16 / 49. RY*( 2) C 5 1.29 1.57 0.040 11. BD ( 1) C 6 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 11. BD ( 1) C 6 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 11. BD ( 1) C 6 - N 16 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 11. BD ( 1) C 6 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 11. BD ( 1) C 6 - N 16 /140. BD*( 1) C 5 - H 9 1.18 1.16 0.033 11. BD ( 1) C 6 - N 16 /147. BD*( 1) C 12 - H 14 1.19 1.16 0.033 11. BD ( 1) C 6 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 12. BD ( 1) C 6 - O 17 /141. BD*( 1) C 5 - N 16 0.97 1.14 0.030 13. BD ( 1) C 12 - H 13 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 14. BD ( 1) C 12 - H 14 /144. BD*( 1) C 6 - N 16 2.62 0.72 0.040 15. BD ( 1) C 12 - H 15 /141. BD*( 1) C 5 - N 16 2.75 0.77 0.041 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 48. RY*( 1) C 5 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 / 58. RY*( 1) C 6 0.77 1.78 0.033 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /139. BD*( 1) C 5 - H 8 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /142. BD*( 1) C 6 - H 10 0.77 1.16 0.027 17. BD ( 1) O 17 - H 18 / 58. RY*( 1) C 6 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 59. RY*( 2) C 6 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /142. BD*( 1) C 6 - H 10 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /143. BD*( 1) C 6 - H 11 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /144. BD*( 1) C 6 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.57 10.79 0.070 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 5 / 68. RY*( 1) H 7 0.53 10.77 0.068 19. CR ( 1) C 5 / 72. RY*( 1) H 8 0.52 10.76 0.067 19. CR ( 1) C 5 / 76. RY*( 1) H 9 0.54 10.76 0.068 20. CR ( 1) C 6 /118. RY*( 9) N 16 0.54 11.21 0.069 20. CR ( 1) C 6 /145. BD*( 1) C 6 - O 17 0.52 10.51 0.066 20. CR ( 1) C 6 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.52 10.76 0.067 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.52 10.76 0.067 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.61 10.80 0.073 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.78 11.24 0.084 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.78 15.38 0.098 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 58. RY*( 1) C 6 0.89 20.04 0.119 23. CR ( 1) O 17 / 59. RY*( 2) C 6 0.59 20.18 0.097 23. CR ( 1) O 17 / 60. RY*( 3) C 6 0.91 19.94 0.121 24. LP ( 1) O 17 / 58. RY*( 1) C 6 0.89 1.64 0.034 24. LP ( 1) O 17 / 59. RY*( 2) C 6 0.66 1.78 0.031 24. LP ( 1) O 17 / 60. RY*( 3) C 6 0.71 1.54 0.030 24. LP ( 1) O 17 / 61. RY*( 4) C 6 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 /142. BD*( 1) C 6 - H 10 3.97 1.02 0.057 24. LP ( 1) O 17 /143. BD*( 1) C 6 - H 11 1.21 1.04 0.032 25. LP ( 2) O 17 / 58. RY*( 1) C 6 0.69 1.37 0.028 25. LP ( 2) O 17 / 59. RY*( 2) C 6 0.70 1.51 0.030 25. LP ( 2) O 17 / 63. RY*( 6) C 6 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 /141. BD*( 1) C 5 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /142. BD*( 1) C 6 - H 10 0.83 0.75 0.023 25. LP ( 2) O 17 /143. BD*( 1) C 6 - H 11 2.97 0.77 0.043 25. LP ( 2) O 17 /144. BD*( 1) C 6 - N 16 18.96 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99098 -0.70876 141(v) 2. BD ( 1) C 1 - H 3 1.99045 -0.70833 144(v) 3. BD ( 1) C 1 - H 4 1.99112 -0.71043 149(v) 4. BD ( 1) C 1 - N 16 1.98524 -0.90701 60(v),138(v),48(v),146(v) 89(v),149(g),141(g),143(v) 5. BD ( 1) C 5 - H 7 1.99060 -0.71000 137(v) 6. BD ( 1) C 5 - H 8 1.99084 -0.71068 149(v) 7. BD ( 1) C 5 - H 9 1.99029 -0.70908 144(v) 8. BD ( 1) C 5 - N 16 1.98454 -0.90895 145(v),134(v),148(v),89(v) 27(v),137(g),149(g) 9. BD ( 1) C 6 - H 10 1.99024 -0.73185 149(v),120(v) 10. BD ( 1) C 6 - H 11 1.98441 -0.71933 137(v),150(v),120(v) 11. BD ( 1) C 6 - N 16 1.98195 -0.87680 49(v),135(v),88(v),147(v) 140(v),26(v),149(g),137(g) 121(v) 12. BD ( 1) C 6 - O 17 1.99697 -1.06961 141(v) 13. BD ( 1) C 12 - H 13 1.99083 -0.70258 137(v) 14. BD ( 1) C 12 - H 14 1.99048 -0.70346 144(v) 15. BD ( 1) C 12 - H 15 1.99057 -0.69941 141(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89990 136(v),139(v),27(v),48(v) 58(v),142(v),137(g),141(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 143(v),58(v),59(v),142(v) 144(v) 18. CR ( 1) C 1 1.99946 -10.28732 36(v),40(v),44(v) 19. CR ( 1) C 5 1.99946 -10.28936 76(v),68(v),72(v) 20. CR ( 1) C 6 1.99939 -10.36049 118(v),150(v),145(g) 21. CR ( 1) C 12 1.99946 -10.28092 117(v),106(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46990 28(v),90(v),50(v) 23. CR ( 1) O 17 1.99981 -19.16071 60(v),58(v),59(v) 24. LP ( 1) O 17 1.97912 -0.76071 142(v),143(v),58(v),61(v) 60(v),59(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48928 144(v),143(v),131(v),130(v) 63(v),142(v),59(v),58(v) 141(r) 26. RY*( 1) C 1 0.00365 0.63238 27. RY*( 2) C 1 0.00305 0.69559 28. RY*( 3) C 1 0.00152 0.84234 29. RY*( 4) C 1 0.00035 0.93834 30. RY*( 5) C 1 0.00005 2.03146 31. RY*( 6) C 1 0.00002 1.88942 32. RY*( 7) C 1 0.00001 2.11933 33. RY*( 8) C 1 0.00001 2.00856 34. RY*( 9) C 1 0.00002 2.42655 35. RY*( 10) C 1 0.00000 3.62332 36. RY*( 1) H 2 0.00140 0.50190 37. RY*( 2) H 2 0.00006 2.17612 38. RY*( 3) H 2 0.00005 2.16895 39. RY*( 4) H 2 0.00000 2.75923 40. RY*( 1) H 3 0.00050 0.47117 41. RY*( 2) H 3 0.00005 2.16748 42. RY*( 3) H 3 0.00006 2.17393 43. RY*( 4) H 3 0.00000 2.77517 44. RY*( 1) H 4 0.00053 0.47121 45. RY*( 2) H 4 0.00006 2.16610 46. RY*( 3) H 4 0.00005 2.15228 47. RY*( 4) H 4 0.00001 2.77999 48. RY*( 1) C 5 0.00303 0.69890 49. RY*( 2) C 5 0.00297 0.69438 50. RY*( 3) C 5 0.00116 0.91439 51. RY*( 4) C 5 0.00027 0.85745 52. RY*( 5) C 5 0.00003 1.92796 53. RY*( 6) C 5 0.00002 2.03087 54. RY*( 7) C 5 0.00001 2.12203 55. RY*( 8) C 5 0.00001 1.95688 56. RY*( 9) C 5 0.00001 2.14395 57. RY*( 10) C 5 0.00000 3.86119 58. RY*( 1) C 6 0.00541 0.87666 59. RY*( 2) C 6 0.00513 1.01621 60. RY*( 3) C 6 0.00280 0.78211 61. RY*( 4) C 6 0.00163 1.69184 62. RY*( 5) C 6 0.00103 1.61629 63. RY*( 6) C 6 0.00064 1.34872 64. RY*( 7) C 6 0.00011 2.44980 65. RY*( 8) C 6 0.00002 1.90135 66. RY*( 9) C 6 0.00001 1.96865 67. RY*( 10) C 6 0.00000 3.38864 68. RY*( 1) H 7 0.00058 0.47824 69. RY*( 2) H 7 0.00005 2.16890 70. RY*( 3) H 7 0.00005 2.16815 71. RY*( 4) H 7 0.00000 2.76832 72. RY*( 1) H 8 0.00058 0.47413 73. RY*( 2) H 8 0.00005 2.17197 74. RY*( 3) H 8 0.00005 2.16499 75. RY*( 4) H 8 0.00000 2.76851 76. RY*( 1) H 9 0.00055 0.46953 77. RY*( 2) H 9 0.00005 2.17334 78. RY*( 3) H 9 0.00005 2.17096 79. RY*( 4) H 9 0.00000 2.77379 80. RY*( 1) H 10 0.00100 0.47104 81. RY*( 2) H 10 0.00008 2.13097 82. RY*( 3) H 10 0.00004 2.26086 83. RY*( 4) H 10 0.00001 2.76410 84. RY*( 1) H 11 0.00124 0.49078 85. RY*( 2) H 11 0.00006 2.17434 86. RY*( 3) H 11 0.00003 2.26206 87. RY*( 4) H 11 0.00001 2.75026 88. RY*( 1) C 12 0.00335 0.66766 89. RY*( 2) C 12 0.00310 0.68274 90. RY*( 3) C 12 0.00162 0.86320 91. RY*( 4) C 12 0.00031 0.96031 92. RY*( 5) C 12 0.00004 2.12494 93. RY*( 6) C 12 0.00002 1.95569 94. RY*( 7) C 12 0.00002 1.83862 95. RY*( 8) C 12 0.00001 2.25866 96. RY*( 9) C 12 0.00001 2.13419 97. RY*( 10) C 12 0.00000 3.79731 98. RY*( 1) H 13 0.00051 0.48204 99. RY*( 2) H 13 0.00006 2.18104 100. RY*( 3) H 13 0.00005 2.16631 101. RY*( 4) H 13 0.00000 2.78152 102. RY*( 1) H 14 0.00050 0.47668 103. RY*( 2) H 14 0.00006 2.17355 104. RY*( 3) H 14 0.00005 2.16355 105. RY*( 4) H 14 0.00000 2.78925 106. RY*( 1) H 15 0.00105 0.52371 107. RY*( 2) H 15 0.00007 2.19407 108. RY*( 3) H 15 0.00005 2.18584 109. RY*( 4) H 15 0.00001 2.75636 110. RY*( 1) N 16 0.00128 1.23604 111. RY*( 2) N 16 0.00087 1.22360 112. RY*( 3) N 16 0.00068 1.71540 113. RY*( 4) N 16 0.00065 1.77932 114. RY*( 5) N 16 0.00058 2.04194 115. RY*( 6) N 16 0.00055 2.11001 116. RY*( 7) N 16 0.00042 1.94884 117. RY*( 8) N 16 0.00029 0.96178 118. RY*( 9) N 16 0.00020 0.84697 119. RY*( 10) N 16 0.00001 3.81425 120. RY*( 1) O 17 0.00185 1.01106 121. RY*( 2) O 17 0.00125 0.92551 122. RY*( 3) O 17 0.00015 1.39477 123. RY*( 4) O 17 0.00006 1.01346 124. RY*( 5) O 17 0.00000 3.53815 125. RY*( 6) O 17 0.00001 2.20037 126. RY*( 7) O 17 0.00000 2.09328 127. RY*( 8) O 17 0.00001 1.87004 128. RY*( 9) O 17 0.00001 1.90231 129. RY*( 10) O 17 0.00000 2.12955 130. RY*( 1) H 18 0.00123 1.27865 131. RY*( 2) H 18 0.00081 1.83487 132. RY*( 3) H 18 0.00064 1.84282 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.00663 0.28332 135. BD*( 1) C 1 - H 3 0.00477 0.28049 136. BD*( 1) C 1 - H 4 0.00504 0.27345 137. BD*( 1) C 1 - N 16 0.01906 0.07151 138. BD*( 1) C 5 - H 7 0.00521 0.27739 139. BD*( 1) C 5 - H 8 0.00514 0.27584 140. BD*( 1) C 5 - H 9 0.00457 0.28031 141. BD*( 1) C 5 - N 16 0.01703 0.07163 142. BD*( 1) C 6 - H 10 0.01894 0.26425 143. BD*( 1) C 6 - H 11 0.02208 0.27801 144. BD*( 1) C 6 - N 16 0.08998 0.01917 145. BD*( 1) C 6 - O 17 0.00724 0.14643 146. BD*( 1) C 12 - H 13 0.00475 0.28338 147. BD*( 1) C 12 - H 14 0.00457 0.28447 148. BD*( 1) C 12 - H 15 0.00645 0.29788 149. BD*( 1) C 12 - N 16 0.01841 0.07062 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-131|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KK23 11|21-Nov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9||KK_OH_MOs||1,1|C,0,0.40108479,1.50912611,- 0.11908903|H,0,-0.45635731,1.90346107,0.42418701|H,0,1.32367783,1.8975 5122,0.312369|H,0,0.34510576,1.78143112,-1.17432511|C,0,1.57092605,-0. 57059695,-0.74203908|C,0,-0.90507214,-0.56639416,-0.61078807|H,0,1.536 24014,-1.65839204,-0.67063107|H,0,1.52196802,-0.26197293,-1.78710816|H ,0,2.49274809,-0.20203585,-0.29159504|H,0,-0.87351916,-0.31613214,-1.6 7547215|H,0,-0.82894304,-1.64780224,-0.47260406|C,0,0.46518695,-0.3804 7903,1.45867109|H,0,0.52425904,-1.46715411,1.5288461|H,0,1.35250398,0. 07109808,1.90247613|H,0,-0.43711415,-0.02317508,1.95215113|N,0,0.40009 591,0.00967599,0.00219498|O,0,-2.00465326,-0.08674621,0.05834598|H,0,- 2.45676836,0.5994248,-0.45095605||Version=EM64W-G09RevD.01|State=1-A|H F=-289.3947072|RMSD=9.597e-010|Dipole=0.5790762,0.3099263,-0.5240305|Q uadrupole=0.9147167,-0.2968905,-0.6178262,-2.1033252,2.2621789,-0.2387 161|PG=C01 [X(C4H12N1O1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 13:47:06 2013.