Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1240. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_NBO_input.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- [N(CH3)3(CH2OH)]+ NBO --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.16251 0.1441 0.04333 H -2.78054 -0.87734 0.06942 H -2.77995 0.65839 -0.83848 H -4.2529 0.13561 0.01998 C -1.1989 0.86321 1.34999 H -0.89084 1.39712 2.24776 H -0.85361 -0.17147 1.38105 H -0.7956 1.35945 0.4672 C -3.29897 0.16934 2.51869 H -4.38204 0.23292 2.38732 H -2.96933 -0.87234 2.45972 C -3.19282 2.30388 1.24288 H -2.73121 2.81546 0.39819 H -4.27745 2.29968 1.1295 H -2.91748 2.78296 2.18097 N -2.70125 0.87732 1.27251 O -2.92951 0.82317 3.66876 H -2.23124 0.3464 4.13756 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162508 0.144100 0.043333 2 1 0 -2.780544 -0.877344 0.069422 3 1 0 -2.779954 0.658387 -0.838480 4 1 0 -4.252896 0.135611 0.019984 5 6 0 -1.198900 0.863211 1.349988 6 1 0 -0.890835 1.397115 2.247755 7 1 0 -0.853613 -0.171474 1.381046 8 1 0 -0.795595 1.359449 0.467201 9 6 0 -3.298969 0.169340 2.518686 10 1 0 -4.382044 0.232917 2.387318 11 1 0 -2.969334 -0.872338 2.459716 12 6 0 -3.192815 2.303875 1.242884 13 1 0 -2.731212 2.815457 0.398189 14 1 0 -4.277452 2.299680 1.129502 15 1 0 -2.917477 2.782956 2.180967 16 7 0 -2.701247 0.877324 1.272512 17 8 0 -2.929509 0.823171 3.668755 18 1 0 -2.231241 0.346399 4.137557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 H 1.090153 1.784028 0.000000 4 H 1.090671 1.787832 1.783203 0.000000 5 C 2.465811 2.677868 2.707596 3.409575 0.000000 6 H 3.404412 3.672778 3.693147 4.225850 1.089010 7 H 2.687017 2.435503 3.053810 3.674495 1.091220 8 H 2.694256 3.016868 2.476686 3.694687 1.090055 9 C 2.479240 2.713523 3.432070 2.674813 2.501520 10 H 2.643752 3.028221 3.626774 2.372850 3.406718 11 H 2.628568 2.397743 3.641027 2.935266 2.716259 12 C 2.470722 3.415719 2.685174 2.705665 2.462251 13 H 2.729118 3.707735 2.486901 3.104857 2.658038 14 H 2.658832 3.668513 2.968046 2.432042 3.404341 15 H 3.404861 4.227904 3.694559 3.669009 2.707296 16 N 1.503749 2.128984 2.123774 2.127576 1.504410 17 O 3.695823 3.983609 4.512725 3.941779 2.893664 18 H 4.203671 4.283574 5.015911 4.591942 3.017178 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.783497 1.783873 0.000000 9 C 2.716605 2.718482 3.448453 0.000000 10 H 3.682849 3.691333 4.221201 1.092864 0.000000 11 H 3.084721 2.476089 3.698125 1.094180 1.795154 12 C 2.670410 3.408564 2.690778 2.489012 2.648181 13 H 2.969777 3.662396 2.423084 3.438138 3.653956 14 H 3.678898 4.229959 3.666879 2.724997 2.421683 15 H 2.456073 3.691621 3.076646 2.662814 2.947921 16 N 2.121055 2.127324 2.124260 1.552888 2.117341 17 O 2.550460 3.245347 3.884731 1.373555 2.024929 18 H 2.544021 3.124805 4.069258 1.947341 2.775278 11 12 13 14 15 11 H 0.000000 12 C 3.408659 0.000000 13 H 4.231599 1.090093 0.000000 14 H 3.679992 1.090555 1.786534 0.000000 15 H 3.666274 1.088728 1.792777 1.785684 0.000000 16 N 2.131347 1.509160 2.126428 2.127903 2.122140 17 O 2.082814 2.854236 3.834726 3.231847 2.460572 18 H 2.201193 3.624289 4.508779 4.129247 3.199371 16 17 18 16 N 0.000000 17 O 2.407699 0.000000 18 H 2.951486 0.966781 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): 4.5523659 2.6802222 2.6734571 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 284.8997107186 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394706973 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63751 -10.47074 -10.41273 -10.41099 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92493 -0.91954 Alpha occ. eigenvalues -- -0.90385 -0.80330 -0.73461 -0.70801 -0.69720 Alpha occ. eigenvalues -- -0.66950 -0.63559 -0.60347 -0.59485 -0.58371 Alpha occ. eigenvalues -- -0.57760 -0.57478 -0.57245 -0.52927 -0.48765 Alpha virt. eigenvalues -- -0.12462 -0.09722 -0.06806 -0.06444 -0.06158 Alpha virt. eigenvalues -- -0.05050 -0.02880 -0.02509 -0.01885 -0.01184 Alpha virt. eigenvalues -- 0.00015 0.00613 0.01054 0.02312 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07492 0.29056 0.29669 0.30076 Alpha virt. eigenvalues -- 0.31337 0.33233 0.37271 0.42186 0.43037 Alpha virt. eigenvalues -- 0.46478 0.53809 0.54794 0.56263 0.58446 Alpha virt. eigenvalues -- 0.59613 0.62402 0.64442 0.66450 0.66774 Alpha virt. eigenvalues -- 0.68401 0.69454 0.70816 0.72212 0.73157 Alpha virt. eigenvalues -- 0.74010 0.74218 0.75671 0.77512 0.78090 Alpha virt. eigenvalues -- 0.83372 0.89905 0.99070 1.03822 1.06082 Alpha virt. eigenvalues -- 1.19249 1.26033 1.26846 1.27828 1.30602 Alpha virt. eigenvalues -- 1.31468 1.42950 1.43203 1.55144 1.60218 Alpha virt. eigenvalues -- 1.60797 1.62982 1.63718 1.64970 1.65635 Alpha virt. eigenvalues -- 1.68967 1.69911 1.72336 1.82395 1.82525 Alpha virt. eigenvalues -- 1.83682 1.85771 1.86333 1.87868 1.89274 Alpha virt. eigenvalues -- 1.90816 1.91294 1.91733 1.93146 1.93507 Alpha virt. eigenvalues -- 2.05328 2.11106 2.11934 2.14359 2.20417 Alpha virt. eigenvalues -- 2.22413 2.23117 2.27094 2.39932 2.40662 Alpha virt. eigenvalues -- 2.41750 2.44836 2.45100 2.46125 2.47689 Alpha virt. eigenvalues -- 2.48935 2.50525 2.52993 2.63700 2.66905 Alpha virt. eigenvalues -- 2.68463 2.70190 2.73453 2.74441 2.74768 Alpha virt. eigenvalues -- 2.76834 2.81849 2.97619 3.03968 3.04949 Alpha virt. eigenvalues -- 3.06828 3.21008 3.22185 3.22358 3.23875 Alpha virt. eigenvalues -- 3.25601 3.28286 3.31122 3.33335 3.79744 Alpha virt. eigenvalues -- 3.98769 4.31194 4.33445 4.34018 4.34750 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35130 -14.63751 -10.47074 -10.41273 -10.41099 1 1 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00265 2 2S 0.00007 -0.00002 -0.00036 0.04990 -0.00028 3 2PX -0.00001 0.00009 0.00004 0.00026 -0.00013 4 2PY -0.00004 0.00014 0.00005 0.00040 0.00000 5 2PZ 0.00000 0.00023 -0.00011 0.00074 -0.00001 6 3S -0.00044 -0.00008 0.00138 -0.01581 0.00158 7 3PX 0.00008 0.00000 -0.00040 -0.00034 0.00139 8 3PY 0.00005 -0.00001 -0.00052 -0.00054 0.00006 9 3PZ -0.00036 -0.00002 0.00098 -0.00116 0.00027 10 4XX 0.00003 0.00004 -0.00012 -0.00882 -0.00006 11 4YY 0.00001 0.00007 -0.00013 -0.00884 -0.00017 12 4ZZ -0.00002 0.00018 0.00000 -0.00891 -0.00014 13 4XY 0.00001 0.00004 0.00001 -0.00002 0.00004 14 4XZ 0.00001 0.00007 -0.00003 -0.00004 0.00009 15 4YZ -0.00002 0.00012 -0.00002 -0.00007 0.00002 16 2 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 17 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 18 3PX -0.00001 -0.00001 0.00004 0.00008 -0.00008 19 3PY 0.00000 -0.00004 0.00001 -0.00015 -0.00002 20 3PZ 0.00001 -0.00004 -0.00007 0.00007 0.00000 21 3 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 22 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 23 3PX 0.00000 -0.00001 0.00000 0.00009 -0.00009 24 3PY 0.00001 -0.00002 0.00000 0.00012 0.00001 25 3PZ 0.00000 -0.00005 0.00002 -0.00009 -0.00002 26 4 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 27 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 28 3PX 0.00000 -0.00003 0.00000 -0.00017 0.00002 29 3PY -0.00001 -0.00002 0.00003 0.00003 0.00000 30 3PZ 0.00001 -0.00004 -0.00006 0.00006 -0.00001 31 5 C 1S 0.00001 0.00000 -0.00018 -0.00282 0.99298 32 2S -0.00002 0.00000 -0.00045 -0.00056 0.04990 33 2PX -0.00005 -0.00027 0.00008 0.00005 -0.00087 34 2PY 0.00000 0.00000 0.00009 0.00007 -0.00003 35 2PZ 0.00003 -0.00002 -0.00014 0.00010 -0.00005 36 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 37 3PX -0.00003 0.00009 -0.00085 -0.00064 0.00126 38 3PY 0.00004 0.00001 -0.00067 -0.00073 -0.00003 39 3PZ -0.00001 -0.00004 0.00115 -0.00109 0.00005 40 4XX 0.00004 0.00026 -0.00006 -0.00003 -0.00896 41 4YY 0.00003 0.00002 -0.00017 -0.00011 -0.00880 42 4ZZ 0.00004 0.00002 -0.00013 -0.00007 -0.00882 43 4XY 0.00000 0.00000 0.00003 0.00005 0.00000 44 4XZ -0.00002 0.00002 -0.00007 0.00009 -0.00001 45 4YZ 0.00000 0.00000 -0.00003 0.00003 0.00000 46 6 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 47 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 48 3PX 0.00001 0.00005 0.00004 0.00000 -0.00002 49 3PY 0.00001 0.00001 0.00005 -0.00001 0.00009 50 3PZ 0.00001 0.00002 -0.00005 -0.00002 0.00014 51 7 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 52 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 53 3PX -0.00001 0.00005 0.00006 0.00004 -0.00001 54 3PY 0.00000 -0.00002 0.00003 0.00002 -0.00019 55 3PZ 0.00001 0.00001 -0.00008 0.00007 0.00000 56 8 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 57 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 58 3PX 0.00000 0.00005 -0.00001 0.00003 0.00000 59 3PY 0.00001 0.00001 -0.00002 0.00005 0.00009 60 3PZ -0.00001 -0.00001 0.00003 0.00006 -0.00015 61 9 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 62 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 63 2PX 0.00003 0.00009 0.00060 0.00002 -0.00015 64 2PY 0.00020 0.00011 0.00074 0.00003 0.00002 65 2PZ 0.00030 -0.00016 -0.00005 0.00006 0.00003 66 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 67 3PX 0.00010 0.00005 -0.00066 -0.00042 0.00164 68 3PY -0.00087 0.00011 -0.00125 -0.00078 0.00013 69 3PZ -0.00095 0.00008 0.00147 -0.00169 0.00008 70 4XX 0.00001 0.00004 -0.00865 -0.00014 -0.00007 71 4YY 0.00007 0.00006 -0.00862 -0.00015 -0.00014 72 4ZZ 0.00007 0.00020 -0.00861 -0.00003 -0.00011 73 4XY 0.00000 0.00007 -0.00006 -0.00002 0.00006 74 4XZ 0.00001 -0.00010 0.00017 -0.00002 -0.00006 75 4YZ 0.00006 -0.00012 0.00021 -0.00002 0.00001 76 10 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 77 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 78 3PX -0.00005 -0.00003 -0.00007 0.00001 0.00003 79 3PY 0.00001 -0.00003 0.00007 0.00006 -0.00002 80 3PZ -0.00004 0.00004 -0.00008 0.00009 0.00000 81 11 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 82 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 83 3PX 0.00000 -0.00002 0.00009 0.00004 -0.00010 84 3PY -0.00005 -0.00004 -0.00009 0.00003 -0.00003 85 3PZ 0.00001 0.00004 -0.00007 0.00009 -0.00002 86 12 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 87 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 88 2PX 0.00000 0.00008 0.00008 0.00004 -0.00014 89 2PY -0.00001 -0.00025 0.00010 0.00008 0.00000 90 2PZ 0.00005 0.00000 -0.00012 0.00010 -0.00001 91 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 92 3PX 0.00016 -0.00001 -0.00060 -0.00035 0.00142 93 3PY 0.00029 0.00009 -0.00095 -0.00086 -0.00011 94 3PZ 0.00017 -0.00006 0.00115 -0.00109 0.00011 95 4XX 0.00001 0.00004 -0.00017 -0.00014 -0.00001 96 4YY -0.00003 0.00024 -0.00006 -0.00002 -0.00010 97 4ZZ 0.00005 0.00001 -0.00010 -0.00011 -0.00013 98 4XY 0.00001 -0.00009 0.00000 0.00001 -0.00009 99 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 100 4YZ -0.00002 0.00000 -0.00009 0.00009 -0.00001 101 13 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 102 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 103 3PX 0.00000 -0.00001 -0.00001 0.00003 -0.00007 104 3PY 0.00000 0.00005 -0.00001 0.00006 0.00001 105 3PZ -0.00002 -0.00001 0.00003 0.00007 -0.00003 106 14 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 107 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 108 3PX 0.00001 -0.00003 0.00001 0.00000 0.00002 109 3PY -0.00002 0.00004 0.00007 0.00004 0.00001 110 3PZ 0.00001 0.00000 -0.00008 0.00006 0.00000 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 0.00001 -0.00001 0.00005 -0.00001 -0.00009 114 3PY 0.00006 0.00005 0.00003 0.00000 0.00002 115 3PZ 0.00003 0.00001 -0.00004 -0.00003 0.00001 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 0.00023 0.00027 118 2PX 0.00005 0.00004 -0.00001 0.00000 0.00001 119 2PY 0.00000 0.00002 -0.00002 -0.00001 -0.00001 120 2PZ 0.00005 -0.00011 0.00004 -0.00001 0.00000 121 3S 0.00036 0.00355 0.00141 0.00064 0.00046 122 3PX -0.00043 0.00002 -0.00057 -0.00022 0.00061 123 3PY 0.00000 0.00004 -0.00060 -0.00029 0.00009 124 3PZ -0.00023 0.00009 0.00093 -0.00041 -0.00007 125 4XX 0.00001 -0.00836 -0.00011 -0.00002 -0.00042 126 4YY 0.00002 -0.00836 -0.00012 -0.00009 0.00004 127 4ZZ -0.00006 -0.00837 -0.00021 -0.00027 0.00002 128 4XY -0.00001 0.00000 -0.00004 -0.00008 0.00000 129 4XZ 0.00000 0.00000 0.00009 -0.00013 -0.00002 130 4YZ 0.00001 0.00000 0.00012 -0.00021 0.00000 131 17 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 132 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 133 2PX 0.00053 0.00000 0.00004 0.00004 -0.00002 134 2PY -0.00093 0.00000 0.00008 0.00004 -0.00001 135 2PZ -0.00032 -0.00001 0.00013 0.00001 0.00001 136 3S 0.01196 -0.00039 0.00276 0.00147 -0.00079 137 3PX -0.00021 0.00000 -0.00012 -0.00027 -0.00001 138 3PY -0.00010 0.00002 0.00019 -0.00032 0.00019 139 3PZ -0.00045 0.00020 -0.00047 -0.00041 0.00034 140 4XX -0.00800 0.00006 -0.00020 -0.00016 0.00007 141 4YY -0.00803 0.00006 -0.00035 -0.00014 -0.00002 142 4ZZ -0.00805 -0.00002 -0.00059 -0.00011 0.00000 143 4XY -0.00003 0.00000 -0.00006 0.00002 0.00003 144 4XZ 0.00003 0.00001 -0.00022 0.00002 0.00001 145 4YZ -0.00006 0.00000 -0.00033 0.00005 -0.00001 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 0.00011 0.00001 -0.00009 -0.00001 -0.00001 149 3PY -0.00004 -0.00001 -0.00003 0.00002 0.00000 150 3PZ 0.00013 -0.00001 -0.00016 -0.00002 0.00005 6 7 8 9 10 O O O O O 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0.00000 0.00000 0.00000 0.00120 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 136 3S 0.00001 0.00002 0.00000 -0.00001 0.00000 137 3PX 0.00000 0.00005 0.00000 -0.00001 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 139 3PZ -0.00004 0.00080 0.00000 -0.00001 -0.00001 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 0.00001 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 0.00000 -0.00002 0.00000 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 -0.04101 0.49915 133 2PX 0.00000 0.00000 0.70271 134 2PY 0.00000 0.00000 0.00000 0.71620 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.60934 136 3S -0.03922 0.42872 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.22259 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.23260 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.17664 140 4XX -0.00042 -0.00439 0.00000 0.00000 0.00000 141 4YY -0.00036 -0.00605 0.00000 0.00000 0.00000 142 4ZZ -0.00054 -0.00003 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 0.02281 0.04766 0.02363 0.01955 147 2S 0.00037 -0.00624 0.01321 0.00639 0.00487 148 3PX -0.00030 0.00389 -0.00032 0.00301 0.00308 149 3PY -0.00016 0.00204 0.00284 0.00015 0.00080 150 3PZ -0.00011 0.00131 0.00343 0.00104 0.00016 136 137 138 139 140 136 3S 0.71555 137 3PX 0.00000 0.28902 138 3PY 0.00000 0.00000 0.30289 139 3PZ 0.00000 0.00000 0.00000 0.21562 140 4XX -0.00665 0.00000 0.00000 0.00000 0.00081 141 4YY -0.01646 0.00000 0.00000 0.00000 -0.00001 142 4ZZ -0.00073 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 0.01751 0.05079 0.03023 0.01499 0.00202 147 2S -0.03458 0.02390 0.01361 0.00596 0.00184 148 3PX 0.00264 0.00029 0.00146 0.00134 -0.00001 149 3PY 0.00213 0.00124 0.00149 0.00010 0.00008 150 3PZ 0.00050 0.00163 0.00042 0.00137 0.00005 141 142 143 144 145 141 4YY 0.00293 142 4ZZ -0.00010 0.00097 143 4XY 0.00000 0.00000 0.00123 144 4XZ 0.00000 0.00000 0.00000 0.00079 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 146 18 H 1S 0.00174 -0.00164 0.00291 0.00022 0.00036 147 2S 0.00176 -0.00125 0.00028 0.00001 0.00004 148 3PX 0.00020 -0.00014 0.00003 0.00006 0.00005 149 3PY 0.00006 -0.00004 -0.00003 0.00000 -0.00002 150 3PZ 0.00002 -0.00001 0.00017 0.00003 0.00003 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05973 0.04944 148 3PX 0.00000 0.00000 0.00138 149 3PY 0.00000 0.00000 0.00000 0.00097 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69367 3 2PX 0.74639 4 2PY 0.71709 5 2PZ 0.63164 6 3S 0.60570 7 3PX 0.32804 8 3PY 0.29235 9 3PZ 0.19292 10 4XX -0.00686 11 4YY -0.00800 12 4ZZ -0.00533 13 4XY 0.00446 14 4XZ 0.00552 15 4YZ 0.00986 16 2 H 1S 0.52618 17 2S 0.28461 18 3PX 0.00276 19 3PY 0.00743 20 3PZ 0.00171 21 3 H 1S 0.52454 22 2S 0.27957 23 3PX 0.00277 24 3PY 0.00306 25 3PZ 0.00608 26 4 H 1S 0.52562 27 2S 0.28172 28 3PX 0.00808 29 3PY 0.00207 30 3PZ 0.00176 31 5 C 1S 1.99207 32 2S 0.69353 33 2PX 0.56545 34 2PY 0.76222 35 2PZ 0.76694 36 3S 0.60600 37 3PX 0.11769 38 3PY 0.34553 39 3PZ 0.35940 40 4XX -0.00097 41 4YY -0.00833 42 4ZZ -0.00851 43 4XY 0.00554 44 4XZ 0.00571 45 4YZ 0.00622 46 6 H 1S 0.52468 47 2S 0.28124 48 3PX 0.00213 49 3PY 0.00367 50 3PZ 0.00624 51 7 H 1S 0.52688 52 2S 0.29060 53 3PX 0.00234 54 3PY 0.00718 55 3PZ 0.00231 56 8 H 1S 0.52476 57 2S 0.27896 58 3PX 0.00257 59 3PY 0.00344 60 3PZ 0.00586 61 9 C 1S 1.99218 62 2S 0.70329 63 2PX 0.74215 64 2PY 0.69848 65 2PZ 0.56693 66 3S 0.48661 67 3PX 0.29079 68 3PY 0.20946 69 3PZ 0.09242 70 4XX -0.00422 71 4YY -0.00338 72 4ZZ 0.00598 73 4XY 0.00638 74 4XZ 0.01455 75 4YZ 0.01818 76 10 H 1S 0.53482 77 2S 0.27938 78 3PX 0.00825 79 3PY 0.00175 80 3PZ 0.00107 81 11 H 1S 0.53552 82 2S 0.29276 83 3PX 0.00231 84 3PY 0.00784 85 3PZ 0.00128 86 12 C 1S 1.99208 87 2S 0.69436 88 2PX 0.74109 89 2PY 0.57973 90 2PZ 0.77208 91 3S 0.60793 92 3PX 0.32173 93 3PY 0.14022 94 3PZ 0.35426 95 4XX -0.00688 96 4YY -0.00356 97 4ZZ -0.00831 98 4XY 0.00637 99 4XZ 0.00387 100 4YZ 0.00783 101 13 H 1S 0.52612 102 2S 0.28515 103 3PX 0.00302 104 3PY 0.00325 105 3PZ 0.00560 106 14 H 1S 0.52648 107 2S 0.28602 108 3PX 0.00802 109 3PY 0.00146 110 3PZ 0.00239 111 15 H 1S 0.52188 112 2S 0.26513 113 3PX 0.00239 114 3PY 0.00290 115 3PZ 0.00691 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.81945 119 2PY 0.82336 120 2PZ 0.82595 121 3S 0.89037 122 3PX 0.41625 123 3PY 0.42307 124 3PZ 0.41097 125 4XX -0.00220 126 4YY -0.00315 127 4ZZ -0.00374 128 4XY 0.00928 129 4XZ 0.00933 130 4YZ 0.01070 131 17 O 1S 1.99240 132 2S 0.89615 133 2PX 1.00717 134 2PY 1.02309 135 2PZ 0.90338 136 3S 0.97698 137 3PX 0.58618 138 3PY 0.61515 139 3PZ 0.48513 140 4XX -0.00783 141 4YY -0.00997 142 4ZZ 0.00459 143 4XY 0.00535 144 4XZ 0.00300 145 4YZ 0.00744 146 18 H 1S 0.48414 147 2S 0.12167 148 3PX 0.01662 149 3PY 0.01171 150 3PZ 0.01148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920433 0.389136 0.391300 0.389735 -0.042143 0.004101 2 H 0.389136 0.506332 -0.023205 -0.023657 -0.003103 0.000037 3 H 0.391300 -0.023205 0.496928 -0.023125 -0.003456 -0.000054 4 H 0.389735 -0.023657 -0.023125 0.501384 0.004073 -0.000187 5 C -0.042143 -0.003103 -0.003456 0.004073 4.942745 0.386650 6 H 0.004101 0.000037 -0.000054 -0.000187 0.386650 0.498353 7 H -0.003160 0.003272 -0.000343 0.000003 0.387546 -0.023874 8 H -0.002651 -0.000390 0.002954 0.000011 0.392170 -0.021900 9 C -0.035606 -0.003346 0.002797 -0.002558 -0.033128 -0.003718 10 H -0.000506 -0.000400 -0.000247 0.004633 0.004592 0.000223 11 H 0.000322 0.003949 -0.000068 -0.000734 -0.005393 0.000186 12 C -0.043501 0.003939 -0.002446 -0.003396 -0.046632 -0.002814 13 H -0.003296 -0.000008 0.003106 -0.000322 -0.003239 -0.000537 14 H -0.002700 0.000040 -0.000515 0.003238 0.003875 0.000043 15 H 0.003707 -0.000182 0.000006 0.000016 -0.003025 0.003228 16 N 0.232342 -0.029745 -0.027538 -0.029914 0.225010 -0.032484 17 O 0.002112 0.000026 -0.000081 0.000045 -0.000034 0.010508 18 H -0.000082 -0.000013 0.000003 0.000004 0.001979 0.000206 7 8 9 10 11 12 1 C -0.003160 -0.002651 -0.035606 -0.000506 0.000322 -0.043501 2 H 0.003272 -0.000390 -0.003346 -0.000400 0.003949 0.003939 3 H -0.000343 0.002954 0.002797 -0.000247 -0.000068 -0.002446 4 H 0.000003 0.000011 -0.002558 0.004633 -0.000734 -0.003396 5 C 0.387546 0.392170 -0.033128 0.004592 -0.005393 -0.046632 6 H -0.023874 -0.021900 -0.003718 0.000223 0.000186 -0.002814 7 H 0.514767 -0.023168 -0.002099 -0.000034 0.003618 0.003938 8 H -0.023168 0.493670 0.003678 -0.000144 -0.000040 -0.003351 9 C -0.002099 0.003678 4.733956 0.402656 0.386369 -0.039830 10 H -0.000034 -0.000144 0.402656 0.530483 -0.033428 -0.004813 11 H 0.003618 -0.000040 0.386369 -0.033428 0.556340 0.004347 12 C 0.003938 -0.003351 -0.039830 -0.004813 0.004347 4.938210 13 H 0.000048 0.003387 0.003545 -0.000042 -0.000158 0.391096 14 H -0.000202 0.000018 -0.002216 0.003723 -0.000022 0.389076 15 H 0.000015 -0.000310 -0.005783 -0.000236 0.000334 0.389136 16 N -0.030495 -0.028534 0.165764 -0.048955 -0.039570 0.234246 17 O -0.000482 0.000202 0.274833 -0.037698 -0.025109 -0.004412 18 H -0.000044 -0.000018 -0.025508 0.005458 -0.011221 0.000020 13 14 15 16 17 18 1 C -0.003296 -0.002700 0.003707 0.232342 0.002112 -0.000082 2 H -0.000008 0.000040 -0.000182 -0.029745 0.000026 -0.000013 3 H 0.003106 -0.000515 0.000006 -0.027538 -0.000081 0.000003 4 H -0.000322 0.003238 0.000016 -0.029914 0.000045 0.000004 5 C -0.003239 0.003875 -0.003025 0.225010 -0.000034 0.001979 6 H -0.000537 0.000043 0.003228 -0.032484 0.010508 0.000206 7 H 0.000048 -0.000202 0.000015 -0.030495 -0.000482 -0.000044 8 H 0.003387 0.000018 -0.000310 -0.028534 0.000202 -0.000018 9 C 0.003545 -0.002216 -0.005783 0.165764 0.274833 -0.025508 10 H -0.000042 0.003723 -0.000236 -0.048955 -0.037698 0.005458 11 H -0.000158 -0.000022 0.000334 -0.039570 -0.025109 -0.011221 12 C 0.391096 0.389076 0.389136 0.234246 -0.004412 0.000020 13 H 0.505125 -0.024016 -0.022315 -0.029307 0.000074 -0.000005 14 H -0.024016 0.506070 -0.021544 -0.030250 -0.000246 0.000003 15 H -0.022315 -0.021544 0.474102 -0.028626 0.010976 -0.000286 16 N -0.029307 -0.030250 -0.028626 6.963147 -0.062559 0.000472 17 O 0.000074 -0.000246 0.010976 -0.062559 8.022472 0.297579 18 H -0.000005 0.000003 -0.000286 0.000472 0.297579 0.377075 Mulliken charges: 1 1 C -0.199543 2 H 0.177317 3 H 0.183983 4 H 0.180750 5 C -0.208488 6 H 0.182035 7 H 0.170694 8 H 0.184415 9 C 0.180195 10 H 0.174734 11 H 0.160279 12 C -0.202812 13 H 0.176863 14 H 0.175624 15 H 0.200786 16 N -0.403003 17 O -0.488208 18 H 0.354379 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342507 5 C 0.328655 9 C 0.515209 12 C 0.350461 16 N -0.403003 17 O -0.133829 Electronic spatial extent (au): = 2580.0488 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1582 Y= 2.9115 Z= 6.5489 Tot= 14.1134 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2634 YY= -28.8154 ZZ= -19.8830 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4084 YY= -12.6704 ZZ= -3.7380 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.2235 YYY= -77.1611 ZZZ= -125.0087 XYY= 78.5896 XXY= -7.7365 XXZ= -25.5684 XZZ= 74.8214 YZZ= -37.7871 YYZ= -53.0498 XYZ= 0.2332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1356.4670 YYYY= -309.9144 ZZZZ= -715.9136 XXXY= 170.3012 XXXZ= 382.1867 YYYX= 205.4518 YYYZ= -132.1148 ZZZX= 437.5089 ZZZY= -187.4342 XXYY= -299.5245 XXZZ= -426.0880 YYZZ= -211.9574 XXYZ= -50.0226 YYXZ= 146.8417 ZZXY= 116.1689 N-N= 2.848997107186D+02 E-N=-1.231885009729D+03 KE= 2.866401404349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351303 29.027825 2 O -14.637514 21.960083 3 O -10.470739 15.888913 4 O -10.412726 15.883936 5 O -10.410985 15.883882 6 O -10.404219 15.883935 7 O -1.244058 2.354306 8 O -1.175425 1.984162 9 O -0.924930 1.422289 10 O -0.919538 1.421179 11 O -0.903849 1.626777 12 O -0.803304 1.580126 13 O -0.734606 1.536167 14 O -0.708011 1.244017 15 O -0.697204 1.266705 16 O -0.669502 1.336983 17 O -0.635595 1.333808 18 O -0.603475 1.142386 19 O -0.594850 1.252321 20 O -0.583713 1.358503 21 O -0.577597 1.185070 22 O -0.574782 1.227890 23 O -0.572446 1.230637 24 O -0.529270 2.013907 25 O -0.487653 2.274264 26 V -0.124624 1.110215 27 V -0.097216 1.335666 28 V -0.068064 1.403530 29 V -0.064444 1.355416 30 V -0.061577 1.749517 31 V -0.050498 1.446500 32 V -0.028799 1.351637 33 V -0.025088 1.386769 34 V -0.018854 1.512150 35 V -0.011844 1.091517 36 V 0.000150 1.312978 37 V 0.006127 1.114987 38 V 0.010539 1.307462 39 V 0.023117 1.307049 40 V 0.037361 1.153494 41 V 0.046698 1.134509 42 V 0.074920 1.980225 43 V 0.290555 1.711950 44 V 0.296687 1.832241 45 V 0.300762 1.836481 46 V 0.313373 1.717429 47 V 0.332332 2.453630 48 V 0.372713 2.480223 49 V 0.421861 1.880003 50 V 0.430369 1.804503 51 V 0.464778 1.872618 52 V 0.538085 2.609392 53 V 0.547939 2.596994 54 V 0.562631 2.770790 55 V 0.584463 2.220131 56 V 0.596133 2.353558 57 V 0.624022 2.256831 58 V 0.644425 2.398635 59 V 0.664497 2.331906 60 V 0.667742 2.383835 61 V 0.684009 2.186920 62 V 0.694539 2.311275 63 V 0.708165 2.311460 64 V 0.722116 2.206790 65 V 0.731573 2.518224 66 V 0.740104 2.491863 67 V 0.742178 2.441223 68 V 0.756712 2.543978 69 V 0.775123 2.530935 70 V 0.780898 2.531983 71 V 0.833716 2.830049 72 V 0.899050 3.144436 73 V 0.990704 2.653298 74 V 1.038218 2.401589 75 V 1.060817 2.419641 76 V 1.192492 2.555570 77 V 1.260331 2.475178 78 V 1.268461 2.487964 79 V 1.278279 2.570448 80 V 1.306016 2.569546 81 V 1.314685 2.585908 82 V 1.429497 2.725065 83 V 1.432029 2.725487 84 V 1.551444 3.182578 85 V 1.602180 3.023800 86 V 1.607973 3.088498 87 V 1.629819 3.181437 88 V 1.637180 3.126077 89 V 1.649699 3.205295 90 V 1.656353 2.982230 91 V 1.689671 3.242654 92 V 1.699112 3.452766 93 V 1.723356 3.259998 94 V 1.823951 2.908316 95 V 1.825252 3.006844 96 V 1.836820 2.910579 97 V 1.857714 3.315269 98 V 1.863329 3.239144 99 V 1.878676 3.247858 100 V 1.892740 3.426756 101 V 1.908163 3.284694 102 V 1.912941 3.223348 103 V 1.917332 3.300181 104 V 1.931463 3.176746 105 V 1.935072 3.320910 106 V 2.053282 3.507801 107 V 2.111060 3.442687 108 V 2.119337 3.458424 109 V 2.143587 3.475774 110 V 2.204174 3.393406 111 V 2.224125 3.408483 112 V 2.231171 3.432161 113 V 2.270935 3.528355 114 V 2.399324 3.662719 115 V 2.406616 3.749653 116 V 2.417500 3.647131 117 V 2.448356 3.593633 118 V 2.450999 3.622905 119 V 2.461253 3.714426 120 V 2.476888 3.641595 121 V 2.489353 3.753077 122 V 2.505247 3.880133 123 V 2.529929 3.877022 124 V 2.636996 4.287432 125 V 2.669051 3.798333 126 V 2.684626 3.957595 127 V 2.701904 3.959677 128 V 2.734533 4.104749 129 V 2.744414 4.159556 130 V 2.747675 4.174714 131 V 2.768339 4.278853 132 V 2.818489 4.288236 133 V 2.976187 4.922157 134 V 3.039677 4.970845 135 V 3.049493 4.958135 136 V 3.068276 5.015712 137 V 3.210083 5.058657 138 V 3.221854 5.093965 139 V 3.223576 5.210316 140 V 3.238752 5.191411 141 V 3.256014 5.142403 142 V 3.282857 5.638117 143 V 3.311217 5.198030 144 V 3.333348 5.345330 145 V 3.797444 9.892669 146 V 3.987692 10.414588 147 V 4.311945 10.166436 148 V 4.334448 10.115997 149 V 4.340181 10.137270 150 V 4.347498 10.183380 Total kinetic energy from orbitals= 2.866401404349D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)3(CH2OH)]+ NBO 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 -10.28950 2 C 1 S Val( 2S) 1.11155 -0.47376 3 C 1 S Ryd( 3S) 0.00117 1.11093 4 C 1 S Ryd( 4S) 0.00002 4.13714 5 C 1 px Val( 2p) 1.24108 -0.29700 6 C 1 px Ryd( 3p) 0.00307 0.51314 7 C 1 py Val( 2p) 1.16849 -0.29108 8 C 1 py Ryd( 3p) 0.00309 0.49480 9 C 1 pz Val( 2p) 0.95742 -0.27488 10 C 1 pz Ryd( 3p) 0.00305 0.44322 11 C 1 dxy Ryd( 3d) 0.00049 2.02050 12 C 1 dxz Ryd( 3d) 0.00053 1.97898 13 C 1 dyz Ryd( 3d) 0.00095 2.09366 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.28910 15 C 1 dz2 Ryd( 3d) 0.00089 2.15817 16 H 2 S Val( 1S) 0.73254 -0.09418 17 H 2 S Ryd( 2S) 0.00058 0.47735 18 H 2 px Ryd( 2p) 0.00008 2.23703 19 H 2 py Ryd( 2p) 0.00036 2.74804 20 H 2 pz Ryd( 2p) 0.00006 2.12222 21 H 3 S Val( 1S) 0.72512 -0.08817 22 H 3 S Ryd( 2S) 0.00055 0.47394 23 H 3 px Ryd( 2p) 0.00008 2.24416 24 H 3 py Ryd( 2p) 0.00010 2.29340 25 H 3 pz Ryd( 2p) 0.00031 2.58129 26 H 4 S Val( 1S) 0.73007 -0.09184 27 H 4 S Ryd( 2S) 0.00058 0.47961 28 H 4 px Ryd( 2p) 0.00039 2.83403 29 H 4 py Ryd( 2p) 0.00006 2.15515 30 H 4 pz Ryd( 2p) 0.00006 2.11989 31 C 5 S Cor( 1S) 1.99946 -10.28749 32 C 5 S Val( 2S) 1.11202 -0.47229 33 C 5 S Ryd( 3S) 0.00128 1.10873 34 C 5 S Ryd( 4S) 0.00002 4.13886 35 C 5 px Val( 2p) 0.79275 -0.26046 36 C 5 px Ryd( 3p) 0.00344 0.39846 37 C 5 py Val( 2p) 1.28414 -0.29873 38 C 5 py Ryd( 3p) 0.00319 0.52869 39 C 5 pz Val( 2p) 1.29023 -0.30007 40 C 5 pz Ryd( 3p) 0.00351 0.52105 41 C 5 dxy Ryd( 3d) 0.00041 2.00540 42 C 5 dxz Ryd( 3d) 0.00041 2.01755 43 C 5 dyz Ryd( 3d) 0.00067 2.19319 44 C 5 dx2y2 Ryd( 3d) 0.00135 2.15446 45 C 5 dz2 Ryd( 3d) 0.00090 2.17243 46 H 6 S Val( 1S) 0.72715 -0.08713 47 H 6 S Ryd( 2S) 0.00139 0.48932 48 H 6 px Ryd( 2p) 0.00011 2.16301 49 H 6 py Ryd( 2p) 0.00014 2.33446 50 H 6 pz Ryd( 2p) 0.00027 2.62477 51 H 7 S Val( 1S) 0.73695 -0.09748 52 H 7 S Ryd( 2S) 0.00053 0.47598 53 H 7 px Ryd( 2p) 0.00012 2.17249 54 H 7 py Ryd( 2p) 0.00033 2.75805 55 H 7 pz Ryd( 2p) 0.00006 2.16789 56 H 8 S Val( 1S) 0.72688 -0.08821 57 H 8 S Ryd( 2S) 0.00050 0.47607 58 H 8 px Ryd( 2p) 0.00013 2.20205 59 H 8 py Ryd( 2p) 0.00012 2.31173 60 H 8 pz Ryd( 2p) 0.00025 2.60282 61 C 9 S Cor( 1S) 1.99939 -10.36053 62 C 9 S Val( 2S) 1.01814 -0.45914 63 C 9 S Ryd( 3S) 0.00457 1.04923 64 C 9 S Ryd( 4S) 0.00008 4.14402 65 C 9 px Val( 2p) 1.14820 -0.30210 66 C 9 px Ryd( 3p) 0.00365 0.55178 67 C 9 py Val( 2p) 1.04066 -0.28747 68 C 9 py Ryd( 3p) 0.00438 0.54923 69 C 9 pz Val( 2p) 0.67814 -0.26046 70 C 9 pz Ryd( 3p) 0.00617 0.44796 71 C 9 dxy Ryd( 3d) 0.00087 1.95565 72 C 9 dxz Ryd( 3d) 0.00167 1.95157 73 C 9 dyz Ryd( 3d) 0.00193 2.02282 74 C 9 dx2y2 Ryd( 3d) 0.00130 2.29440 75 C 9 dz2 Ryd( 3d) 0.00234 2.11570 76 H 10 S Val( 1S) 0.74921 -0.09728 77 H 10 S Ryd( 2S) 0.00119 0.46598 78 H 10 px Ryd( 2p) 0.00048 2.81408 79 H 10 py Ryd( 2p) 0.00006 2.23698 80 H 10 pz Ryd( 2p) 0.00003 2.16785 81 H 11 S Val( 1S) 0.76107 -0.11535 82 H 11 S Ryd( 2S) 0.00098 0.45776 83 H 11 px Ryd( 2p) 0.00008 2.24641 84 H 11 py Ryd( 2p) 0.00044 2.76710 85 H 11 pz Ryd( 2p) 0.00006 2.16251 86 C 12 S Cor( 1S) 1.99946 -10.28106 87 C 12 S Val( 2S) 1.11562 -0.46698 88 C 12 S Ryd( 3S) 0.00133 1.11938 89 C 12 S Ryd( 4S) 0.00002 4.14324 90 C 12 px Val( 2p) 1.23068 -0.28816 91 C 12 px Ryd( 3p) 0.00319 0.52045 92 C 12 py Val( 2p) 0.83665 -0.25791 93 C 12 py Ryd( 3p) 0.00345 0.42190 94 C 12 pz Val( 2p) 1.29403 -0.29209 95 C 12 pz Ryd( 3p) 0.00332 0.53613 96 C 12 dxy Ryd( 3d) 0.00058 1.96040 97 C 12 dxz Ryd( 3d) 0.00046 2.05365 98 C 12 dyz Ryd( 3d) 0.00061 2.16836 99 C 12 dx2y2 Ryd( 3d) 0.00115 2.20271 100 C 12 dz2 Ryd( 3d) 0.00092 2.18865 101 H 13 S Val( 1S) 0.73254 -0.08636 102 H 13 S Ryd( 2S) 0.00050 0.48130 103 H 13 px Ryd( 2p) 0.00010 2.27862 104 H 13 py Ryd( 2p) 0.00017 2.27451 105 H 13 pz Ryd( 2p) 0.00024 2.57344 106 H 14 S Val( 1S) 0.73327 -0.08684 107 H 14 S Ryd( 2S) 0.00050 0.48609 108 H 14 px Ryd( 2p) 0.00039 2.83328 109 H 14 py Ryd( 2p) 0.00006 2.10904 110 H 14 pz Ryd( 2p) 0.00006 2.18729 111 H 15 S Val( 1S) 0.71602 -0.06917 112 H 15 S Ryd( 2S) 0.00103 0.50176 113 H 15 px Ryd( 2p) 0.00006 2.22050 114 H 15 py Ryd( 2p) 0.00015 2.26716 115 H 15 pz Ryd( 2p) 0.00032 2.67611 116 N 16 S Cor( 1S) 1.99949 -14.46976 117 N 16 S Val( 2S) 1.27222 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51665 119 N 16 S Ryd( 4S) 0.00003 3.90281 120 N 16 px Val( 2p) 1.34215 -0.48967 121 N 16 px Ryd( 3p) 0.00055 0.80066 122 N 16 py Val( 2p) 1.35086 -0.49015 123 N 16 py Ryd( 3p) 0.00062 0.80357 124 N 16 pz Val( 2p) 1.34978 -0.49111 125 N 16 pz Ryd( 3p) 0.00052 0.78788 126 N 16 dxy Ryd( 3d) 0.00080 1.85985 127 N 16 dxz Ryd( 3d) 0.00080 1.87162 128 N 16 dyz Ryd( 3d) 0.00097 1.98800 129 N 16 dx2y2 Ryd( 3d) 0.00102 2.12013 130 N 16 dz2 Ryd( 3d) 0.00082 2.03413 131 O 17 S Cor( 1S) 1.99981 -19.16046 132 O 17 S Val( 2S) 1.66981 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32588 134 O 17 S Ryd( 4S) 0.00002 3.52343 135 O 17 px Val( 2p) 1.72334 -0.48081 136 O 17 px Ryd( 3p) 0.00197 0.96021 137 O 17 py Val( 2p) 1.76636 -0.49364 138 O 17 py Ryd( 3p) 0.00130 0.91813 139 O 17 pz Val( 2p) 1.55357 -0.48064 140 O 17 pz Ryd( 3p) 0.00199 0.92487 141 O 17 dxy Ryd( 3d) 0.00148 2.12683 142 O 17 dxz Ryd( 3d) 0.00092 2.17458 143 O 17 dyz Ryd( 3d) 0.00120 2.20049 144 O 17 dx2y2 Ryd( 3d) 0.00156 1.85720 145 O 17 dz2 Ryd( 3d) 0.00099 2.06970 146 H 18 S Val( 1S) 0.47557 -0.01578 147 H 18 S Ryd( 2S) 0.00097 0.45393 148 H 18 px Ryd( 2p) 0.00102 2.52720 149 H 18 py Ryd( 2p) 0.00091 2.37077 150 H 18 pz Ryd( 2p) 0.00085 2.34169 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49214 1.99946 4.47854 0.01414 6.49214 H 2 0.26637 0.00000 0.73254 0.00109 0.73363 H 3 0.27384 0.00000 0.72512 0.00105 0.72616 H 4 0.26885 0.00000 0.73007 0.00108 0.73115 C 5 -0.49377 1.99946 4.47914 0.01518 6.49377 H 6 0.27095 0.00000 0.72715 0.00190 0.72905 H 7 0.26202 0.00000 0.73695 0.00104 0.73798 H 8 0.27213 0.00000 0.72688 0.00100 0.72787 C 9 0.08850 1.99939 3.88515 0.02696 5.91150 H 10 0.24903 0.00000 0.74921 0.00176 0.75097 H 11 0.23738 0.00000 0.76107 0.00156 0.76262 C 12 -0.49146 1.99946 4.47698 0.01502 6.49146 H 13 0.26645 0.00000 0.73254 0.00100 0.73355 H 14 0.26572 0.00000 0.73327 0.00101 0.73428 H 15 0.28242 0.00000 0.71602 0.00156 0.71758 N 16 -0.32164 1.99949 5.31501 0.00714 7.32164 O 17 -0.72532 1.99981 6.71308 0.01244 8.72532 H 18 0.52068 0.00000 0.47557 0.00375 0.47932 ======================================================================= * Total * 1.00000 11.99708 37.89427 0.10866 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89427 ( 99.7218% of 38) Natural Minimal Basis 49.89134 ( 99.7827% of 50) Natural Rydberg Basis 0.10866 ( 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( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.74) H 8 1S( 0.73) C 9 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 10 1S( 0.75) H 11 1S( 0.76) 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 49.69141 0.30859 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69435 ( 99.196% of 38) ================== ============================ Total Lewis 49.69141 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24584 ( 0.492% of 50) Rydberg non-Lewis 0.06275 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30859 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) BD ( 1) C 1 - H 2 ( 63.35%) 0.7959* C 1 s( 26.26%)p 2.81( 73.68%)d 0.00( 0.05%) 0.0000 -0.5125 -0.0036 0.0004 -0.3067 0.0128 0.8004 -0.0008 -0.0383 0.0234 0.0143 -0.0016 0.0049 0.0132 0.0111 ( 36.65%) 0.6054* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0063 -0.0219 -0.0032 2. (1.99029) BD ( 1) C 1 - H 3 ( 63.69%) 0.7981* C 1 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5144 0.0028 -0.0004 0.3087 -0.0138 0.4152 -0.0200 -0.6831 -0.0080 0.0082 -0.0116 -0.0158 -0.0025 0.0069 ( 36.31%) 0.6025* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0063 -0.0083 0.0205 3. (1.99061) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.8577 -0.0069 -0.0002 0.0122 0.0009 0.0226 0.0019 0.0033 0.0004 -0.0195 0.0113 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0226 -0.0019 -0.0041 4. (1.98454) BD ( 1) C 1 - N 16 ( 34.07%) 0.5837* C 1 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 0.2715 0.0123 0.4301 0.0199 0.7269 0.0291 0.0106 0.0174 0.0274 -0.0050 0.0206 ( 65.93%) 0.8119* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 -0.2643 0.0003 -0.4207 0.0004 -0.7046 -0.0027 0.0047 0.0075 0.0127 -0.0023 0.0095 5. (1.99099) BD ( 1) C 5 - H 6 ( 63.67%) 0.7979* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.2290 0.0213 0.4172 -0.0061 0.7117 -0.0118 0.0035 0.0058 0.0163 -0.0047 0.0132 ( 36.33%) 0.6027* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0091 -0.0111 -0.0178 6. (1.99112) BD ( 1) C 5 - H 7 ( 63.13%) 0.7945* C 5 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0035 0.0005 -0.2552 -0.0233 0.8194 -0.0137 -0.0273 0.0009 0.0080 -0.0001 0.0011 0.0186 0.0111 ( 36.87%) 0.6072* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 -0.0202 0.0003 7. (1.99045) BD ( 1) C 5 - H 8 ( 63.62%) 0.7976* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 0.3010 0.0203 0.3920 -0.0076 -0.6998 0.0144 0.0048 -0.0087 -0.0153 -0.0033 0.0130 ( 36.38%) 0.6032* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0118 -0.0097 0.0170 8. (1.98523) BD ( 1) C 5 - N 16 ( 34.06%) 0.5836* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 -0.8870 -0.0377 0.0048 0.0006 -0.0457 -0.0027 -0.0002 0.0034 -0.0002 0.0348 -0.0198 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5046 -0.0036 0.0001 0.8618 0.0020 -0.0119 0.0000 0.0464 -0.0003 -0.0005 0.0009 0.0002 0.0156 -0.0089 9. (1.98439) BD ( 1) C 9 - H 10 ( 62.92%) 0.7932* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.8420 -0.0142 -0.0622 0.0168 0.0781 -0.0297 0.0051 -0.0073 0.0010 -0.0192 0.0135 ( 37.08%) 0.6089* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0234 -0.0001 0.0004 10. (1.99024) BD ( 1) C 9 - H 11 ( 62.33%) 0.7895* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.2753 0.0263 0.8000 -0.0068 0.0123 -0.0147 0.0149 0.0010 -0.0033 0.0150 0.0135 ( 37.67%) 0.6137* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0045 -0.0231 0.0002 11. (1.98194) BD ( 1) C 9 - N 16 ( 32.72%) 0.5720* C 9 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 0.3762 0.0085 0.4372 0.0051 -0.6799 -0.0200 0.0123 -0.0242 -0.0274 -0.0018 0.0170 ( 67.28%) 0.8203* N 16 s( 23.47%)p 3.26( 76.50%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 -0.3271 0.0015 -0.3966 0.0029 0.7076 -0.0030 0.0052 -0.0091 -0.0116 -0.0011 0.0082 12. (1.99697) BD ( 1) C 9 - O 17 ( 33.90%) 0.5822* C 9 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.2664 -0.0013 0.4017 0.0211 0.7247 0.0496 0.0122 0.0241 0.0329 -0.0050 0.0245 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5682 -0.0061 -0.0029 -0.2027 -0.0068 -0.4119 -0.0005 -0.6823 -0.0056 -0.0021 0.0025 0.0234 -0.0110 0.0109 13. (1.99048) BD ( 1) C 12 - H 13 ( 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 0.3709 -0.0148 0.3886 0.0187 -0.6675 0.0110 0.0069 -0.0149 -0.0115 0.0021 0.0107 ( 36.68%) 0.6056* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0076 -0.0139 0.0166 14. (1.99083) BD ( 1) C 12 - H 14 ( 63.30%) 0.7956* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5121 -0.0033 0.0004 0.8531 -0.0057 0.0205 -0.0265 0.0908 -0.0007 -0.0051 -0.0043 -0.0004 -0.0192 0.0107 ( 36.70%) 0.6058* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0225 0.0041 -0.0021 15. (1.99056) BD ( 1) C 12 - H 15 ( 64.22%) 0.8014* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.2242 -0.0131 0.3667 0.0167 0.7383 -0.0134 0.0043 0.0103 0.0116 -0.0001 0.0154 ( 35.78%) 0.5982* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0039 -0.0120 -0.0195 16. (1.98443) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 s( 20.44%)p 3.88( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.2879 0.0131 -0.8423 -0.0354 0.0155 -0.0010 -0.0215 0.0001 -0.0011 -0.0278 -0.0202 ( 66.41%) 0.8149* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5042 -0.0023 0.0001 -0.2828 0.0000 0.8156 0.0007 -0.0187 -0.0007 -0.0092 0.0006 -0.0013 -0.0121 -0.0087 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.6399 0.0142 -0.4091 0.0092 0.4476 0.0295 -0.0228 0.0054 -0.0033 -0.0008 -0.0133 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0326 0.0210 -0.0279 18. (1.99946) CR ( 1) C 1 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 19. (1.99946) CR ( 1) C 5 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 20. (1.99939) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0003 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 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 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( 45.50%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.3104 0.0066 0.6037 -0.0066 0.2887 0.0037 0.0142 0.0124 -0.0132 0.0106 0.0100 25. (1.90244) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.92( 0.12%) 0.0001 0.0352 0.0072 -0.0006 0.6718 -0.0085 0.5448 -0.0073 -0.4992 0.0079 -0.0120 -0.0160 0.0058 0.0239 0.0133 26. (0.00303) RY*( 1) C 1 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0209 0.0006 -0.0179 -0.8130 0.0110 0.4857 0.0013 -0.0012 -0.0940 -0.1765 0.0999 -0.2282 0.0129 27. (0.00297) RY*( 2) C 1 s( 0.58%)p99.99( 89.70%)d16.66( 9.71%) 0.0000 0.0009 0.0763 0.0020 -0.0080 -0.4097 -0.0134 -0.6864 0.0174 0.5075 -0.0544 -0.0743 -0.1086 0.0510 0.2725 28. (0.00116) RY*( 3) C 1 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0148 -0.1315 0.0227 -0.2479 0.0330 -0.5445 0.0556 0.0719 0.0970 -0.0184 0.0467 29. (0.00027) RY*( 4) C 1 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1984 -0.0107 0.2483 -0.0174 0.3922 -0.0274 0.6196 0.0342 0.0727 0.1103 -0.0157 0.1198 30. (0.00001) RY*( 5) C 1 s( 0.66%)p 2.13( 1.41%)d99.99( 97.94%) 31. (0.00002) RY*( 6) C 1 s( 0.78%)p 5.26( 4.09%)d99.99( 95.13%) 32. (0.00002) RY*( 7) C 1 s( 2.20%)p 1.29( 2.85%)d43.06( 94.95%) 33. (0.00002) RY*( 8) C 1 s( 3.20%)p 2.07( 6.61%)d28.19( 90.19%) 34. (0.00001) RY*( 9) C 1 s( 0.04%)p99.99( 5.58%)d99.99( 94.38%) 35. (0.00000) RY*(10) C 1 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 36. (0.00058) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0184 -0.0291 -0.0303 37. (0.00006) RY*( 2) H 2 s( 0.01%)p99.99( 99.99%) 38. (0.00005) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00055) RY*( 1) H 3 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0214 0.0329 -0.0342 41. (0.00005) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 42. (0.00005) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 43. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 44. (0.00058) RY*( 1) H 4 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0307 0.0068 -0.0443 45. (0.00005) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 46. (0.00005) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) 47. (0.00000) RY*( 4) H 4 s( 0.22%)p99.99( 99.78%) 48. (0.00364) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.54( 6.71%) 0.0000 -0.0032 0.0569 -0.0033 -0.0088 0.2008 0.0115 0.4803 -0.0199 -0.8112 -0.1316 0.2126 0.0526 -0.0412 0.0092 49. (0.00305) RY*( 2) C 5 s( 0.01%)p99.99( 90.09%)d99.99( 9.90%) 0.0000 0.0003 0.0118 -0.0018 -0.0008 -0.0140 0.0173 0.8176 0.0103 0.4814 -0.2585 -0.1482 -0.0582 -0.0282 -0.0772 50. (0.00152) RY*( 3) C 5 s( 50.83%)p 0.93( 47.33%)d 0.04( 1.84%) 0.0000 -0.0069 0.7129 0.0045 -0.0476 0.6682 -0.0009 -0.0753 0.0010 0.1372 0.0542 -0.0713 -0.0239 0.0980 -0.0159 51. (0.00035) RY*( 4) C 5 s( 43.43%)p 1.08( 47.05%)d 0.22( 9.53%) 0.0000 0.0140 0.6440 0.1390 0.0318 -0.6811 0.0001 0.0344 -0.0018 -0.0662 -0.0295 0.1627 0.0407 0.2088 -0.1507 52. (0.00005) RY*( 5) C 5 s( 3.33%)p 2.49( 8.29%)d26.55( 88.38%) 53. (0.00002) RY*( 6) C 5 s( 2.12%)p 3.58( 7.61%)d42.48( 90.27%) 54. (0.00002) RY*( 7) C 5 s( 15.07%)p 0.06( 0.96%)d 5.57( 83.97%) 55. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 56. (0.00000) RY*( 9) C 5 s( 84.48%)p 0.03( 2.13%)d 0.16( 13.39%) 57. (0.00001) RY*(10) C 5 s( 0.37%)p 9.31( 3.42%)d99.99( 96.21%) 58. (0.00140) RY*( 1) H 6 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0851 0.0169 -0.0354 59. (0.00006) RY*( 2) H 6 s( 0.77%)p99.99( 99.23%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 62. (0.00053) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0176 -0.0338 -0.0010 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00050) RY*( 1) H 8 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0187 0.0193 -0.0344 67. (0.00005) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) 68. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00541) RY*( 1) C 9 s( 2.19%)p34.18( 74.95%)d10.42( 22.86%) 0.0000 -0.0278 0.1297 0.0659 0.0054 -0.3624 0.0193 0.4028 -0.0453 0.6734 0.1406 0.2454 0.0778 -0.0570 -0.3733 71. (0.00514) RY*( 2) C 9 s( 31.49%)p 1.60( 50.48%)d 0.57( 18.02%) 0.0000 0.0112 0.5609 -0.0149 0.0407 0.0654 0.0286 -0.7019 0.0127 0.0728 0.1398 0.1507 0.1707 0.0736 -0.3216 72. (0.00279) RY*( 3) C 9 s( 5.82%)p14.23( 82.83%)d 1.95( 11.35%) 0.0000 0.0172 0.2376 -0.0383 -0.0218 -0.7876 0.0323 0.0121 0.0151 -0.4540 -0.0871 0.0434 0.0934 -0.2943 0.0929 73. (0.00163) RY*( 4) C 9 s( 12.73%)p 1.31( 16.65%)d 5.55( 70.63%) 0.0000 0.0061 0.3524 -0.0550 -0.0052 0.2857 0.0166 0.2896 0.0135 -0.0226 -0.0607 -0.5954 0.3721 -0.4269 -0.1657 74. (0.00103) RY*( 5) C 9 s( 39.51%)p 0.12( 4.88%)d 1.41( 55.61%) 0.0000 0.0066 0.6237 0.0785 0.0091 0.0388 0.0133 0.1868 0.0409 0.1023 -0.0697 -0.1166 -0.6470 0.1401 0.3151 75. (0.00064) RY*( 6) C 9 s( 0.90%)p47.48( 42.62%)d62.92( 56.48%) 0.0000 0.0228 0.0669 -0.0630 0.0052 0.2197 0.0108 0.3262 0.0304 -0.5201 0.0844 0.3021 -0.2766 0.0286 -0.6238 76. (0.00011) RY*( 7) C 9 s( 35.52%)p 0.37( 13.22%)d 1.44( 51.26%) 0.0000 0.0053 0.2254 0.5517 0.0003 0.1167 -0.0095 0.2758 -0.0162 -0.2052 0.1962 0.2403 0.4779 0.3387 0.2706 77. (0.00002) RY*( 8) C 9 s( 1.45%)p 7.17( 10.39%)d60.87( 88.17%) 78. (0.00001) RY*( 9) C 9 s( 0.73%)p 0.49( 0.36%)d99.99( 98.91%) 79. (0.00000) RY*(10) C 9 s( 69.52%)p 0.06( 4.31%)d 0.38( 26.17%) 80. (0.00124) RY*( 1) H 10 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.1242 0.0821 0.0393 81. (0.00006) RY*( 2) H 10 s( 0.22%)p99.99( 99.78%) 82. (0.00003) RY*( 3) H 10 s( 1.48%)p66.76( 98.52%) 83. (0.00001) RY*( 4) H 10 s( 0.73%)p99.99( 99.27%) 84. (0.00100) RY*( 1) H 11 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0344 -0.0929 0.0868 85. (0.00008) RY*( 2) H 11 s( 0.18%)p99.99( 99.82%) 86. (0.00004) RY*( 3) H 11 s( 1.12%)p88.01( 98.88%) 87. (0.00001) RY*( 4) H 11 s( 0.49%)p99.99( 99.51%) 88. (0.00336) RY*( 1) C 12 s( 0.32%)p99.99( 92.26%)d23.04( 7.41%) 0.0000 -0.0023 0.0566 -0.0037 0.0135 0.4761 -0.0017 0.2689 -0.0162 -0.7894 -0.1144 0.0001 0.2229 0.1039 -0.0241 89. (0.00310) RY*( 2) C 12 s( 0.02%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0008 0.0123 0.0010 -0.0162 -0.7433 -0.0066 -0.2577 -0.0130 -0.5378 0.1647 -0.0262 0.1656 -0.1795 0.0618 90. (0.00162) RY*( 3) C 12 s( 52.44%)p 0.87( 45.66%)d 0.04( 1.91%) 0.0000 -0.0073 0.7241 -0.0001 0.0144 -0.2600 -0.0441 0.6171 0.0040 0.0771 -0.0370 -0.0049 -0.0747 -0.1045 -0.0342 91. (0.00031) RY*( 4) C 12 s( 42.38%)p 1.17( 49.72%)d 0.19( 7.91%) 0.0000 0.0148 0.6264 0.1765 -0.0100 0.2481 0.0313 -0.6592 -0.0043 0.0025 -0.1460 0.0227 0.0960 -0.1488 -0.1609 92. (0.00002) RY*( 5) C 12 s( 2.62%)p 1.85( 4.84%)d35.27( 92.54%) 93. (0.00002) RY*( 6) C 12 s( 0.44%)p19.77( 8.71%)d99.99( 90.85%) 94. (0.00002) RY*( 7) C 12 s( 7.35%)p 0.55( 4.02%)d12.06( 88.64%) 95. (0.00002) RY*( 8) C 12 s( 1.71%)p 0.86( 1.48%)d56.51( 96.81%) 96. (0.00001) RY*( 9) C 12 s( 0.24%)p 1.23( 0.29%)d99.99( 99.47%) 97. (0.00000) RY*(10) C 12 s( 92.46%)p 0.03( 2.52%)d 0.05( 5.02%) 98. (0.00050) RY*( 1) H 13 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 0.0074 0.0191 -0.0296 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.18%)p99.99( 99.82%) 102. (0.00051) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0346 0.0175 -0.0020 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 105. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00105) RY*( 1) H 15 s( 98.82%)p 0.01( 1.18%) -0.0019 0.9941 0.0027 0.0862 -0.0657 107. (0.00007) RY*( 2) H 15 s( 1.14%)p86.83( 98.86%) 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( 52.85%)p 0.85( 44.91%)d 0.04( 2.24%) 0.0000 0.0011 0.7250 -0.0537 0.0036 0.3494 0.0032 0.5366 -0.0049 0.1974 0.1005 -0.0035 -0.0684 -0.0515 0.0704 111. (0.00086) RY*( 2) N 16 s( 19.02%)p 3.22( 61.19%)d 1.04( 19.80%) 0.0000 0.0004 0.4308 0.0680 0.0016 -0.4926 -0.0009 -0.0812 -0.0070 -0.6021 0.0990 0.0786 -0.3904 -0.0271 -0.1697 112. (0.00068) RY*( 3) N 16 s( 5.73%)p 0.83( 4.75%)d15.61( 89.52%) 0.0000 0.0004 0.2376 0.0300 0.0013 -0.0346 -0.0028 -0.1182 -0.0028 -0.1798 -0.3120 -0.7910 0.4075 -0.0345 -0.0705 113. (0.00065) RY*( 4) N 16 s( 0.84%)p 0.51( 0.42%)d99.99( 98.74%) 0.0000 0.0004 0.0877 0.0262 -0.0053 0.0498 -0.0057 -0.0183 -0.0028 0.0369 -0.8608 0.1915 -0.2741 0.3434 0.1289 114. (0.00058) RY*( 5) N 16 s( 7.88%)p 0.76( 5.99%)d10.93( 86.13%) 0.0000 0.0014 0.2775 0.0424 0.0029 -0.0944 -0.0088 -0.2163 0.0159 0.0621 -0.2215 0.5279 0.5704 -0.3755 -0.2591 115. (0.00055) RY*( 6) N 16 s( 1.31%)p 4.08( 5.36%)d71.10( 93.33%) 0.0000 0.0005 0.1145 0.0028 -0.0162 -0.2126 0.0082 0.0781 0.0060 0.0436 0.2126 0.1172 0.3933 0.8361 -0.1434 116. (0.00042) RY*( 7) N 16 s( 3.08%)p 1.99( 6.14%)d29.45( 90.77%) 0.0000 0.0007 0.1453 0.0986 0.0102 -0.1674 0.0145 -0.1563 0.0055 -0.0930 0.0919 0.0879 0.2063 -0.0180 0.9213 117. (0.00029) RY*( 8) N 16 s( 8.91%)p 9.00( 80.18%)d 1.22( 10.91%) 0.0000 0.0019 0.2922 0.0608 -0.0042 0.4571 0.0027 -0.7625 -0.0041 0.1075 0.1960 -0.0185 -0.1911 0.1739 -0.0596 118. (0.00020) RY*( 9) N 16 s( 2.60%)p34.38( 89.43%)d 3.06( 7.97%) 0.0000 0.0044 0.1609 0.0093 0.0014 -0.5813 -0.0026 -0.1413 -0.0051 0.7324 0.0089 -0.1751 -0.2053 -0.0797 -0.0217 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( 3.07%)p29.07( 89.22%)d 2.51( 7.71%) 0.0000 -0.0007 0.1724 -0.0314 0.0053 0.8020 -0.0016 -0.4581 -0.0032 -0.1975 -0.0243 -0.1871 0.0770 -0.1873 0.0231 121. (0.00125) RY*( 2) O 17 s( 8.22%)p10.63( 87.39%)d 0.53( 4.39%) 0.0000 -0.0045 0.2866 -0.0097 -0.0067 -0.3255 -0.0083 -0.6777 0.0036 0.5554 0.0508 0.0301 0.1446 -0.0499 -0.1304 122. (0.00015) RY*( 3) O 17 s( 74.95%)p 0.26( 19.19%)d 0.08( 5.87%) 0.0000 0.0004 0.8617 0.0832 0.0009 0.0452 -0.0133 0.4123 0.0020 0.1402 -0.0435 -0.1018 0.0012 -0.0501 0.2095 123. (0.00006) RY*( 4) O 17 s( 4.99%)p17.03( 84.99%)d 2.01( 10.01%) 124. (0.00002) RY*( 5) O 17 s( 0.48%)p 3.51( 1.69%)d99.99( 97.82%) 125. (0.00000) RY*( 6) O 17 s( 0.01%)p 1.00( 0.65%)d99.99( 99.34%) 126. (0.00001) RY*( 7) O 17 s( 2.89%)p 1.59( 4.62%)d31.95( 92.49%) 127. (0.00000) RY*( 8) O 17 s( 1.60%)p 4.02( 6.45%)d57.31( 91.95%) 128. (0.00000) RY*( 9) O 17 s( 99.64%)p 0.00( 0.32%)d 0.00( 0.05%) 129. (0.00000) RY*(10) O 17 s( 4.14%)p 1.41( 5.84%)d21.74( 90.02%) 130. (0.00123) RY*( 1) H 18 s( 54.96%)p 0.82( 45.04%) 0.0078 0.7413 0.5530 0.1210 -0.3604 131. (0.00081) RY*( 2) H 18 s( 21.69%)p 3.61( 78.31%) 0.0094 0.4656 -0.3734 -0.7935 0.1187 132. (0.00064) RY*( 3) H 18 s( 19.90%)p 4.03( 80.10%) 0.0038 0.4460 -0.2346 0.4796 0.7183 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.13( 96.31%) 134. (0.00514) BD*( 1) C 1 - H 2 ( 36.65%) 0.6054* C 1 s( 26.26%)p 2.81( 73.68%)d 0.00( 0.05%) 0.0000 0.5125 0.0036 -0.0004 0.3067 -0.0128 -0.8004 0.0008 0.0383 -0.0234 -0.0143 0.0016 -0.0049 -0.0132 -0.0111 ( 63.35%) -0.7959* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0063 0.0219 0.0032 135. (0.00457) BD*( 1) C 1 - H 3 ( 36.31%) 0.6025* C 1 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0028 0.0004 -0.3087 0.0138 -0.4152 0.0200 0.6831 0.0080 -0.0082 0.0116 0.0158 0.0025 -0.0069 ( 63.69%) -0.7981* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0063 0.0083 -0.0205 136. (0.00521) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.8577 0.0069 0.0002 -0.0122 -0.0009 -0.0226 -0.0019 -0.0033 -0.0004 0.0195 -0.0113 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0226 0.0019 0.0041 137. (0.01703) BD*( 1) C 1 - N 16 ( 65.93%) 0.8119* C 1 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 0.2715 0.0123 0.4301 0.0199 0.7269 0.0291 0.0106 0.0174 0.0274 -0.0050 0.0206 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 -0.2643 0.0003 -0.4207 0.0004 -0.7046 -0.0027 0.0047 0.0075 0.0127 -0.0023 0.0095 138. (0.00661) BD*( 1) C 5 - H 6 ( 36.33%) 0.6027* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.2290 -0.0213 -0.4172 0.0061 -0.7117 0.0118 -0.0035 -0.0058 -0.0163 0.0047 -0.0132 ( 63.67%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0091 0.0111 0.0178 139. (0.00505) BD*( 1) C 5 - H 7 ( 36.87%) 0.6072* C 5 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0035 -0.0005 0.2552 0.0233 -0.8194 0.0137 0.0273 -0.0009 -0.0080 0.0001 -0.0011 -0.0186 -0.0111 ( 63.13%) -0.7945* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0202 -0.0003 140. (0.00477) BD*( 1) C 5 - H 8 ( 36.38%) 0.6032* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 -0.3010 -0.0203 -0.3920 0.0076 0.6998 -0.0144 -0.0048 0.0087 0.0153 0.0033 -0.0130 ( 63.62%) -0.7976* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0118 0.0097 -0.0170 141. (0.01906) BD*( 1) C 5 - N 16 ( 65.94%) 0.8120* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 -0.8870 -0.0377 0.0048 0.0006 -0.0457 -0.0027 -0.0002 0.0034 -0.0002 0.0348 -0.0198 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5046 -0.0036 0.0001 0.8618 0.0020 -0.0119 0.0000 0.0464 -0.0003 -0.0005 0.0009 0.0002 0.0156 -0.0089 142. (0.02206) BD*( 1) C 9 - H 10 ( 37.08%) 0.6089* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.8420 0.0142 0.0622 -0.0168 -0.0781 0.0297 -0.0051 0.0073 -0.0010 0.0192 -0.0135 ( 62.92%) -0.7932* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0234 0.0001 -0.0004 143. (0.01896) BD*( 1) C 9 - H 11 ( 37.67%) 0.6137* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.2753 -0.0263 -0.8000 0.0068 -0.0123 0.0147 -0.0149 -0.0010 0.0033 -0.0150 -0.0135 ( 62.33%) -0.7895* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0045 0.0231 -0.0002 144. (0.09008) BD*( 1) C 9 - N 16 ( 67.28%) 0.8203* C 9 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 0.3762 0.0085 0.4372 0.0051 -0.6799 -0.0200 0.0123 -0.0242 -0.0274 -0.0018 0.0170 ( 32.72%) -0.5720* N 16 s( 23.47%)p 3.26( 76.50%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 -0.3271 0.0015 -0.3966 0.0029 0.7076 -0.0030 0.0052 -0.0091 -0.0116 -0.0011 0.0082 145. (0.00724) BD*( 1) C 9 - O 17 ( 66.10%) 0.8130* C 9 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.2664 -0.0013 0.4017 0.0211 0.7247 0.0496 0.0122 0.0241 0.0329 -0.0050 0.0245 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5682 -0.0061 -0.0029 -0.2027 -0.0068 -0.4119 -0.0005 -0.6823 -0.0056 -0.0021 0.0025 0.0234 -0.0110 0.0109 146. (0.00457) BD*( 1) C 12 - H 13 ( 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 -0.3709 0.0148 -0.3886 -0.0187 0.6675 -0.0110 -0.0069 0.0149 0.0115 -0.0021 -0.0107 ( 63.32%) -0.7958* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0076 0.0139 -0.0166 147. (0.00476) BD*( 1) C 12 - H 14 ( 36.70%) 0.6058* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5121 0.0033 -0.0004 -0.8531 0.0057 -0.0205 0.0265 -0.0908 0.0007 0.0051 0.0043 0.0004 0.0192 -0.0107 ( 63.30%) -0.7956* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0225 -0.0041 0.0021 148. (0.00644) BD*( 1) C 12 - H 15 ( 35.78%) 0.5982* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.2242 0.0131 -0.3667 -0.0167 -0.7383 0.0134 -0.0043 -0.0103 -0.0116 0.0001 -0.0154 ( 64.22%) -0.8014* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0039 0.0120 0.0195 149. (0.01841) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 s( 20.44%)p 3.88( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.2879 0.0131 -0.8423 -0.0354 0.0155 -0.0010 -0.0215 0.0001 -0.0011 -0.0278 -0.0202 ( 33.59%) -0.5796* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5042 -0.0023 0.0001 -0.2828 0.0000 0.8156 0.0007 -0.0187 -0.0007 -0.0092 0.0006 -0.0013 -0.0121 -0.0087 150. (0.00588) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.6399 -0.0142 0.4091 -0.0092 -0.4476 -0.0295 0.0228 -0.0054 0.0033 0.0008 0.0133 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0326 -0.0210 0.0279 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 9 - H 10 96.9 176.6 93.3 176.9 3.6 -- -- -- 10. BD ( 1) C 9 - H 11 93.1 287.6 89.8 287.4 3.3 -- -- -- 11. BD ( 1) C 9 - N 16 143.4 49.8 140.0 49.0 3.4 -- -- -- 12. BD ( 1) C 9 - O 17 33.1 60.5 32.8 57.9 1.5 146.1 243.1 1.6 17. BD ( 1) O 17 - H 18 61.0 325.7 58.1 328.6 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 66.4 117.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 119.9 39.0 -- -- -- -- 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 /149. BD*( 1) C 12 - N 16 2.70 0.78 0.041 2. BD ( 1) C 1 - H 3 /144. BD*( 1) C 9 - N 16 2.59 0.73 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 16 2.73 0.78 0.041 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 0.98 1.60 0.036 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 1.01 1.59 0.036 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 6 1.09 1.19 0.032 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.68 0.98 0.023 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - O 17 1.68 1.06 0.038 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 12 - H 15 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 5. BD ( 1) C 5 - H 6 /137. BD*( 1) C 1 - N 16 2.76 0.78 0.042 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 12 - N 16 2.65 0.78 0.041 7. BD ( 1) C 5 - H 8 /144. BD*( 1) C 9 - N 16 2.70 0.73 0.040 8. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.08 1.61 0.037 8. BD ( 1) C 5 - N 16 / 72. RY*( 3) C 9 1.13 1.69 0.039 8. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 8. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.11 1.18 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.65 0.98 0.023 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 9 - H 10 0.64 1.18 0.025 8. BD ( 1) C 5 - N 16 /147. BD*( 1) C 12 - H 14 1.05 1.19 0.032 8. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 9. BD ( 1) C 9 - H 10 /120. RY*( 1) O 17 1.02 1.73 0.038 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 16 2.58 0.79 0.040 9. BD ( 1) C 9 - H 10 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 10. BD ( 1) C 9 - H 11 /120. RY*( 1) O 17 0.51 1.74 0.027 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 11. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 1.29 1.57 0.040 11. BD ( 1) C 9 - N 16 / 48. RY*( 1) C 5 1.16 1.51 0.038 11. BD ( 1) C 9 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 11. BD ( 1) C 9 - N 16 /121. RY*( 2) O 17 0.54 1.80 0.028 11. BD ( 1) C 9 - N 16 /135. BD*( 1) C 1 - H 3 1.18 1.16 0.033 11. BD ( 1) C 9 - N 16 /140. BD*( 1) C 5 - H 8 1.23 1.16 0.034 11. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.55 0.95 0.020 11. BD ( 1) C 9 - N 16 /146. BD*( 1) C 12 - H 13 1.19 1.16 0.033 11. BD ( 1) C 9 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 12. BD ( 1) C 9 - O 17 /137. BD*( 1) C 1 - N 16 0.97 1.14 0.030 13. BD ( 1) C 12 - H 13 /144. BD*( 1) C 9 - N 16 2.63 0.72 0.040 14. BD ( 1) C 12 - H 14 /141. BD*( 1) C 5 - N 16 2.67 0.77 0.041 15. BD ( 1) C 12 - H 15 /137. BD*( 1) C 1 - N 16 2.76 0.77 0.041 16. BD ( 1) C 12 - N 16 / 26. RY*( 1) C 1 0.83 1.60 0.033 16. BD ( 1) C 12 - N 16 / 49. RY*( 2) C 5 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 70. RY*( 1) C 9 0.78 1.77 0.033 16. BD ( 1) C 12 - N 16 /134. BD*( 1) C 1 - H 2 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /139. BD*( 1) C 5 - H 7 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /143. BD*( 1) C 9 - H 11 0.77 1.16 0.027 17. BD ( 1) O 17 - H 18 / 70. RY*( 1) C 9 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 71. RY*( 2) C 9 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /142. BD*( 1) C 9 - H 10 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /143. BD*( 1) C 9 - H 11 0.62 1.17 0.024 17. BD ( 1) O 17 - H 18 /144. BD*( 1) C 9 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 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 0.53 10.77 0.068 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.57 10.79 0.070 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 /118. RY*( 9) N 16 0.54 11.21 0.069 20. CR ( 1) C 9 /145. BD*( 1) C 9 - O 17 0.52 10.51 0.066 20. CR ( 1) C 9 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.068 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 0.78 15.38 0.098 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.89 15.31 0.104 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 70. RY*( 1) C 9 0.90 20.04 0.120 23. CR ( 1) O 17 / 71. RY*( 2) C 9 0.59 20.18 0.097 23. CR ( 1) O 17 / 72. RY*( 3) C 9 0.91 19.94 0.120 24. LP ( 1) O 17 / 70. RY*( 1) C 9 0.90 1.64 0.034 24. LP ( 1) O 17 / 71. RY*( 2) C 9 0.66 1.78 0.031 24. LP ( 1) O 17 / 72. RY*( 3) C 9 0.71 1.54 0.030 24. LP ( 1) O 17 / 73. RY*( 4) C 9 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.61 0.036 24. LP ( 1) O 17 /142. BD*( 1) C 9 - H 10 1.21 1.04 0.032 24. LP ( 1) O 17 /143. BD*( 1) C 9 - H 11 3.97 1.02 0.057 25. LP ( 2) O 17 / 70. RY*( 1) C 9 0.69 1.36 0.028 25. LP ( 2) O 17 / 71. RY*( 2) C 9 0.70 1.51 0.030 25. LP ( 2) O 17 / 75. RY*( 6) C 9 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.038 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /137. BD*( 1) C 1 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /142. BD*( 1) C 9 - H 10 2.96 0.77 0.043 25. LP ( 2) O 17 /143. BD*( 1) C 9 - H 11 0.83 0.75 0.023 25. LP ( 2) O 17 /144. BD*( 1) C 9 - N 16 18.99 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 1.99082 -0.71064 149(v) 2. BD ( 1) C 1 - H 3 1.99029 -0.70911 144(v) 3. BD ( 1) C 1 - H 4 1.99061 -0.71001 141(v) 4. BD ( 1) C 1 - N 16 1.98454 -0.90900 145(v),138(v),89(v),148(v) 49(v),141(g),149(g) 5. BD ( 1) C 5 - H 6 1.99099 -0.70881 137(v) 6. BD ( 1) C 5 - H 7 1.99112 -0.71050 149(v) 7. BD ( 1) C 5 - H 8 1.99045 -0.70837 144(v) 8. BD ( 1) C 5 - N 16 1.98523 -0.90695 72(v),136(v),26(v),147(v) 89(v),149(g),137(g),142(v) 9. BD ( 1) C 9 - H 10 1.98439 -0.71932 141(v),150(v),120(v) 10. BD ( 1) C 9 - H 11 1.99024 -0.73184 149(v),120(v) 11. BD ( 1) C 9 - N 16 1.98194 -0.87670 27(v),140(v),88(v),146(v) 135(v),48(v),149(g),141(g) 121(v) 12. BD ( 1) C 9 - O 17 1.99697 -1.06972 137(v) 13. BD ( 1) C 12 - H 13 1.99048 -0.70344 144(v) 14. BD ( 1) C 12 - H 14 1.99083 -0.70258 141(v) 15. BD ( 1) C 12 - H 15 1.99056 -0.69942 137(v) 16. BD ( 1) C 12 - N 16 1.98443 -0.89999 139(v),134(v),49(v),26(v) 70(v),143(v),141(g),137(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90661 142(v),70(v),71(v),143(v) 144(v) 18. CR ( 1) C 1 1.99946 -10.28936 40(v),44(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28737 58(v),66(v),62(v) 20. CR ( 1) C 9 1.99939 -10.36050 118(v),150(v),145(g) 21. CR ( 1) C 12 1.99946 -10.28094 117(v),106(v),98(v),102(v) 22. CR ( 1) N 16 1.99949 -14.46990 50(v),90(v),28(v) 23. CR ( 1) O 17 1.99981 -19.16069 72(v),70(v),71(v) 24. LP ( 1) O 17 1.97912 -0.76074 143(v),142(v),70(v),73(v) 72(v),71(v),132(v) 25. LP ( 2) O 17 1.90244 -0.48922 144(v),142(v),131(v),130(v) 75(v),143(v),71(v),70(v) 137(r) 26. RY*( 1) C 1 0.00303 0.69883 27. RY*( 2) C 1 0.00297 0.69451 28. RY*( 3) C 1 0.00116 0.91443 29. RY*( 4) C 1 0.00027 0.85752 30. RY*( 5) C 1 0.00001 2.00991 31. RY*( 6) C 1 0.00002 1.92554 32. RY*( 7) C 1 0.00002 2.04063 33. RY*( 8) C 1 0.00002 2.06198 34. RY*( 9) C 1 0.00001 2.14368 35. RY*( 10) C 1 0.00000 3.86113 36. RY*( 1) H 2 0.00058 0.47429 37. RY*( 2) H 2 0.00006 2.16607 38. RY*( 3) H 2 0.00005 2.17084 39. RY*( 4) H 2 0.00000 2.76839 40. RY*( 1) H 3 0.00055 0.46952 41. RY*( 2) H 3 0.00005 2.17357 42. RY*( 3) H 3 0.00005 2.17079 43. RY*( 4) H 3 0.00000 2.77379 44. RY*( 1) H 4 0.00058 0.47810 45. RY*( 2) H 4 0.00005 2.16841 46. RY*( 3) H 4 0.00005 2.16866 47. RY*( 4) H 4 0.00000 2.76840 48. RY*( 1) C 5 0.00364 0.63229 49. RY*( 2) C 5 0.00305 0.69581 50. RY*( 3) C 5 0.00152 0.84297 51. RY*( 4) C 5 0.00035 0.93754 52. RY*( 5) C 5 0.00005 2.03167 53. RY*( 6) C 5 0.00002 1.88431 54. RY*( 7) C 5 0.00002 2.36310 55. RY*( 8) C 5 0.00001 2.12787 56. RY*( 9) C 5 0.00000 3.65376 57. RY*( 10) C 5 0.00001 2.03774 58. RY*( 1) H 6 0.00140 0.50167 59. RY*( 2) H 6 0.00006 2.17564 60. RY*( 3) H 6 0.00005 2.16916 61. RY*( 4) H 6 0.00000 2.75930 62. RY*( 1) H 7 0.00053 0.47122 63. RY*( 2) H 7 0.00006 2.16594 64. RY*( 3) H 7 0.00005 2.15233 65. RY*( 4) H 7 0.00001 2.77992 66. RY*( 1) H 8 0.00050 0.47117 67. RY*( 2) H 8 0.00005 2.16710 68. RY*( 3) H 8 0.00006 2.17423 69. RY*( 4) H 8 0.00000 2.77510 70. RY*( 1) C 9 0.00541 0.87499 71. RY*( 2) C 9 0.00514 1.01783 72. RY*( 3) C 9 0.00279 0.78246 73. RY*( 4) C 9 0.00163 1.69130 74. RY*( 5) C 9 0.00103 1.61592 75. RY*( 6) C 9 0.00064 1.34931 76. RY*( 7) C 9 0.00011 2.45057 77. RY*( 8) C 9 0.00002 1.88922 78. RY*( 9) C 9 0.00001 1.98148 79. RY*( 10) C 9 0.00000 3.38725 80. RY*( 1) H 10 0.00124 0.49085 81. RY*( 2) H 10 0.00006 2.17421 82. RY*( 3) H 10 0.00003 2.26231 83. RY*( 4) H 10 0.00001 2.75011 84. RY*( 1) H 11 0.00100 0.47113 85. RY*( 2) H 11 0.00008 2.13090 86. RY*( 3) H 11 0.00004 2.26084 87. RY*( 4) H 11 0.00001 2.76413 88. RY*( 1) C 12 0.00336 0.66748 89. RY*( 2) C 12 0.00310 0.68283 90. RY*( 3) C 12 0.00162 0.86323 91. RY*( 4) C 12 0.00031 0.96070 92. RY*( 5) C 12 0.00002 1.91487 93. RY*( 6) C 12 0.00002 1.95536 94. RY*( 7) C 12 0.00002 2.18245 95. RY*( 8) C 12 0.00002 2.13715 96. RY*( 9) C 12 0.00001 2.12141 97. RY*( 10) C 12 0.00000 3.79756 98. RY*( 1) H 13 0.00050 0.47668 99. RY*( 2) H 13 0.00006 2.17251 100. RY*( 3) H 13 0.00005 2.16445 101. RY*( 4) H 13 0.00000 2.78923 102. RY*( 1) H 14 0.00051 0.48193 103. RY*( 2) H 14 0.00006 2.18098 104. RY*( 3) H 14 0.00005 2.16632 105. RY*( 4) H 14 0.00000 2.78152 106. RY*( 1) H 15 0.00105 0.52372 107. RY*( 2) H 15 0.00007 2.19383 108. RY*( 3) H 15 0.00005 2.18585 109. RY*( 4) H 15 0.00001 2.75643 110. RY*( 1) N 16 0.00128 1.23616 111. RY*( 2) N 16 0.00086 1.22391 112. RY*( 3) N 16 0.00068 1.71508 113. RY*( 4) N 16 0.00065 1.77941 114. RY*( 5) N 16 0.00058 2.04249 115. RY*( 6) N 16 0.00055 2.11022 116. RY*( 7) N 16 0.00042 1.94934 117. RY*( 8) N 16 0.00029 0.96105 118. RY*( 9) N 16 0.00020 0.84619 119. RY*( 10) N 16 0.00001 3.81418 120. RY*( 1) O 17 0.00185 1.01147 121. RY*( 2) O 17 0.00125 0.92476 122. RY*( 3) O 17 0.00015 1.39494 123. RY*( 4) O 17 0.00006 1.01320 124. RY*( 5) O 17 0.00002 1.79900 125. RY*( 6) O 17 0.00000 2.12658 126. RY*( 7) O 17 0.00001 2.17477 127. RY*( 8) O 17 0.00000 2.11985 128. RY*( 9) O 17 0.00000 3.53768 129. RY*( 10) O 17 0.00000 1.97580 130. RY*( 1) H 18 0.00123 1.27665 131. RY*( 2) H 18 0.00081 1.83513 132. RY*( 3) H 18 0.00064 1.84448 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.00514 0.27570 135. BD*( 1) C 1 - H 3 0.00457 0.28035 136. BD*( 1) C 1 - H 4 0.00521 0.27745 137. BD*( 1) C 1 - N 16 0.01703 0.07168 138. BD*( 1) C 5 - H 6 0.00661 0.28320 139. BD*( 1) C 5 - H 7 0.00505 0.27345 140. BD*( 1) C 5 - H 8 0.00477 0.28045 141. BD*( 1) C 5 - N 16 0.01906 0.07141 142. BD*( 1) C 9 - H 10 0.02206 0.27798 143. BD*( 1) C 9 - H 11 0.01896 0.26420 144. BD*( 1) C 9 - N 16 0.09008 0.01907 145. BD*( 1) C 9 - O 17 0.00724 0.14653 146. BD*( 1) C 12 - H 13 0.00457 0.28440 147. BD*( 1) C 12 - H 14 0.00476 0.28341 148. BD*( 1) C 12 - H 15 0.00644 0.29780 149. BD*( 1) C 12 - N 16 0.01841 0.07070 150. BD*( 1) O 17 - H 18 0.00588 0.28897 ------------------------------- Total Lewis 49.69141 ( 99.3828%) Valence non-Lewis 0.24584 ( 0.4917%) Rydberg non-Lewis 0.06275 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-278|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|NF51 1|14-Oct-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connect ivity||[N(CH3)3(CH2OH)]+ NBO||1,1|C,0,-3.162508,0.1441,0.043333|H,0,-2 .780544,-0.877344,0.069422|H,0,-2.779954,0.658387,-0.83848|H,0,-4.2528 96,0.135611,0.019984|C,0,-1.1989,0.863211,1.349988|H,0,-0.890835,1.397 115,2.247755|H,0,-0.853613,-0.171474,1.381046|H,0,-0.795595,1.359449,0 .467201|C,0,-3.298969,0.16934,2.518686|H,0,-4.382044,0.232917,2.387318 |H,0,-2.969334,-0.872338,2.459716|C,0,-3.192815,2.303875,1.242884|H,0, -2.731212,2.815457,0.398189|H,0,-4.277452,2.29968,1.129502|H,0,-2.9174 77,2.782956,2.180967|N,0,-2.701247,0.877324,1.272512|O,0,-2.929509,0.8 23171,3.668755|H,0,-2.231241,0.346399,4.137557||Version=EM64W-G09RevD. 01|HF=-289.394707|RMSD=6.056e-009|Dipole=0.379099,-0.4743825,-0.581437 9|Quadrupole=12.1992575,-9.4201486,-2.779109,-5.4922643,-9.9180299,0.5 022935|PG=C01 [X(C4H12N1O1)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:23:27 2013.