Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2868. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\miniproject\substituent OH\ energy OH.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [N(CH3)3]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.09781 0.18175 1.41657 H -3.78833 0.98865 1.171 H -3.02929 -0.51227 0.57726 H -3.43583 -0.33457 2.3138 C -0.73621 -0.36568 2.03151 C -1.81667 1.72251 2.84806 H 0.21298 0.1432 2.21715 H -0.66393 -0.99016 1.13602 H -2.09659 1.15908 3.73661 H -0.83897 2.18403 2.99078 H -2.56131 2.48667 2.62503 C -1.23593 1.4851 0.45876 H -0.23735 1.87578 0.65823 H -1.20503 0.78827 -0.37987 H -1.91339 2.30791 0.22961 N -1.73796 0.76801 1.68164 O -1.1384 -1.03183 3.16356 H -1.52666 -1.89084 2.94913 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097811 0.181749 1.416568 2 1 0 -3.788332 0.988648 1.170998 3 1 0 -3.029287 -0.512267 0.577263 4 1 0 -3.435826 -0.334572 2.313800 5 6 0 -0.736209 -0.365679 2.031505 6 6 0 -1.816674 1.722506 2.848062 7 1 0 0.212978 0.143200 2.217151 8 1 0 -0.663925 -0.990157 1.136015 9 1 0 -2.096593 1.159080 3.736613 10 1 0 -0.838965 2.184030 2.990782 11 1 0 -2.561314 2.486675 2.625028 12 6 0 -1.235926 1.485101 0.458758 13 1 0 -0.237350 1.875780 0.658226 14 1 0 -1.205029 0.788267 -0.379865 15 1 0 -1.913392 2.307914 0.229609 16 7 0 -1.737956 0.768014 1.681642 17 8 0 -1.138397 -1.031827 3.163556 18 1 0 -1.526656 -1.890836 2.949127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091231 1.783652 0.000000 4 H 1.088975 1.783583 1.792320 0.000000 5 C 2.500997 3.448207 2.719285 2.714514 0.000000 6 C 2.462604 2.690451 3.408983 2.671827 2.488912 7 H 3.406426 4.221339 3.692038 3.681219 1.092876 8 H 2.715856 3.698488 2.476998 3.082272 1.094121 9 H 2.709285 3.077891 3.693888 2.459459 2.661376 10 H 3.404360 3.665968 4.229965 3.680400 2.726130 11 H 2.657234 2.421541 3.661419 2.970028 3.437906 12 C 2.466322 2.696021 2.686943 3.404695 2.479644 13 H 3.409847 3.695864 3.674810 4.225734 2.675610 14 H 2.679116 3.019733 2.436268 3.673290 2.714054 15 H 2.707821 2.478321 3.052786 3.693831 3.432300 16 N 1.504386 2.124496 2.127512 2.120868 1.552791 17 O 2.892064 3.882624 3.245661 2.546847 1.373699 18 H 3.018754 4.070424 3.127953 2.543723 1.947548 6 7 8 9 10 6 C 0.000000 7 H 2.647969 0.000000 8 H 3.408588 1.795079 0.000000 9 H 1.088728 2.945317 3.665360 0.000000 10 H 1.090545 2.422824 3.680524 1.785613 0.000000 11 H 1.090040 3.654440 4.231501 1.792790 1.786577 12 C 2.470304 2.644232 2.629213 3.404610 2.656544 13 H 2.704281 2.373789 2.936638 3.667003 2.428534 14 H 3.415614 3.028423 2.398641 4.228213 3.666527 15 H 2.684837 3.627362 3.641430 3.694923 2.965437 16 N 1.509233 2.117381 2.131294 2.122371 2.127706 17 O 2.854111 2.025484 2.082734 2.458985 3.234386 18 H 3.626371 2.774783 2.200660 3.201086 4.132698 11 12 13 14 15 11 H 0.000000 12 C 2.729933 0.000000 13 H 3.105207 1.090674 0.000000 14 H 3.708569 1.090789 1.787937 0.000000 15 H 2.487929 1.090180 1.783135 1.783974 0.000000 16 N 2.126427 1.503893 2.127520 2.129374 2.123787 17 O 3.833349 3.695994 3.942428 3.984095 4.512486 18 H 4.509785 4.205165 4.593249 4.285234 5.017454 16 17 18 16 N 0.000000 17 O 2.407274 0.000000 18 H 2.953074 0.966758 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): 4.5528643 2.6802245 2.6737026 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 284.9016797295 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707550 A.U. after 14 cycles NFock= 14 Conv=0.39D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35127 -14.63752 -10.47074 -10.41272 -10.41091 Alpha occ. eigenvalues -- -10.40419 -1.24402 -1.17537 -0.92488 -0.91948 Alpha occ. eigenvalues -- -0.90389 -0.80326 -0.73457 -0.70801 -0.69721 Alpha occ. eigenvalues -- -0.66944 -0.63564 -0.60343 -0.59480 -0.58367 Alpha occ. eigenvalues -- -0.57758 -0.57476 -0.57240 -0.52930 -0.48759 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06442 -0.06155 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02503 -0.01877 -0.01196 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01066 0.02306 0.03737 Alpha virt. eigenvalues -- 0.04672 0.07484 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33227 0.37270 0.42197 0.43045 Alpha virt. eigenvalues -- 0.46484 0.53806 0.54802 0.56265 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62402 0.64452 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69453 0.70829 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74016 0.74220 0.75659 0.77516 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89923 0.99101 1.03815 1.06084 Alpha virt. eigenvalues -- 1.19234 1.26027 1.26835 1.27802 1.30635 Alpha virt. eigenvalues -- 1.31486 1.42944 1.43179 1.55196 1.60216 Alpha virt. eigenvalues -- 1.60809 1.62959 1.63731 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68974 1.69914 1.72326 1.82403 1.82520 Alpha virt. eigenvalues -- 1.83685 1.85762 1.86324 1.87873 1.89285 Alpha virt. eigenvalues -- 1.90827 1.91282 1.91721 1.93148 1.93497 Alpha virt. eigenvalues -- 2.05311 2.11110 2.11926 2.14381 2.20450 Alpha virt. eigenvalues -- 2.22419 2.23126 2.27116 2.39892 2.40656 Alpha virt. eigenvalues -- 2.41764 2.44846 2.45103 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48942 2.50540 2.52993 2.63709 2.66911 Alpha virt. eigenvalues -- 2.68476 2.70202 2.73460 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76844 2.81830 2.97625 3.03969 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21022 3.22183 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25569 3.28293 3.31118 3.33361 3.79762 Alpha virt. eigenvalues -- 3.98770 4.31199 4.33471 4.34015 4.34734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35127 -14.63752 -10.47074 -10.41272 -10.41091 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00271 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX 0.00005 0.00025 -0.00013 -0.00005 0.00081 4 2PY 0.00000 0.00011 0.00012 -0.00006 0.00032 5 2PZ 0.00003 0.00004 -0.00003 0.00011 0.00012 6 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 7 3PX 0.00001 -0.00010 0.00120 0.00068 -0.00114 8 3PY 0.00003 0.00001 -0.00096 0.00068 -0.00049 9 3PZ 0.00003 -0.00004 0.00037 -0.00110 -0.00024 10 4XX 0.00004 0.00022 -0.00004 -0.00004 -0.00894 11 4YY 0.00003 0.00006 -0.00015 -0.00008 -0.00884 12 4ZZ 0.00004 0.00002 -0.00016 -0.00010 -0.00881 13 4XY -0.00002 0.00011 -0.00003 0.00008 -0.00006 14 4XZ 0.00001 0.00004 0.00005 -0.00007 -0.00003 15 4YZ 0.00000 0.00002 -0.00002 -0.00005 0.00000 16 2 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 17 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 18 3PX -0.00001 -0.00005 0.00002 -0.00004 -0.00005 19 3PY 0.00001 -0.00001 -0.00003 -0.00003 0.00016 20 3PZ 0.00000 -0.00001 0.00001 0.00007 -0.00003 21 3 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 22 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 23 3PX 0.00001 -0.00004 -0.00008 -0.00003 0.00008 24 3PY 0.00000 -0.00003 0.00006 -0.00006 -0.00010 25 3PZ 0.00001 -0.00002 -0.00004 0.00005 -0.00014 26 4 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 27 2S -0.00011 -0.00001 -0.00040 0.00060 0.00253 28 3PX -0.00002 -0.00005 -0.00006 0.00000 0.00001 29 3PY 0.00000 -0.00003 0.00006 0.00001 -0.00006 30 3PZ 0.00001 0.00000 0.00000 -0.00002 0.00016 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX -0.00006 -0.00015 -0.00083 -0.00002 0.00013 34 2PY -0.00013 0.00015 0.00023 -0.00004 0.00004 35 2PZ 0.00033 -0.00003 0.00041 0.00005 0.00007 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX 0.00009 -0.00007 0.00129 0.00041 -0.00154 38 3PY 0.00023 -0.00002 -0.00157 0.00103 -0.00056 39 3PZ -0.00127 0.00012 0.00009 -0.00155 -0.00018 40 4XX 0.00002 0.00012 -0.00874 -0.00014 -0.00004 41 4YY 0.00002 0.00016 -0.00867 -0.00006 -0.00017 42 4ZZ 0.00012 0.00003 -0.00846 -0.00012 -0.00012 43 4XY 0.00001 -0.00016 0.00020 -0.00003 -0.00004 44 4XZ -0.00003 0.00004 -0.00009 0.00004 0.00002 45 4YZ -0.00002 -0.00007 -0.00005 -0.00005 -0.00004 46 6 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 47 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 48 2PX 0.00001 0.00002 -0.00013 -0.00005 0.00012 49 2PY -0.00004 -0.00017 0.00012 -0.00005 0.00005 50 2PZ 0.00002 -0.00021 -0.00002 0.00011 0.00002 51 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 52 3PX -0.00022 -0.00003 0.00107 0.00047 -0.00124 53 3PY -0.00004 0.00009 -0.00118 0.00050 -0.00064 54 3PZ 0.00029 0.00004 0.00010 -0.00126 -0.00030 55 4XX 0.00002 0.00002 -0.00014 -0.00013 -0.00008 56 4YY 0.00004 0.00011 -0.00004 -0.00015 -0.00007 57 4ZZ -0.00002 0.00017 -0.00015 0.00001 -0.00009 58 4XY -0.00001 -0.00001 -0.00007 0.00000 0.00007 59 4XZ 0.00002 -0.00001 -0.00001 -0.00005 0.00007 60 4YZ -0.00004 0.00014 0.00004 0.00001 0.00006 61 7 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 62 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 63 3PX 0.00004 0.00005 0.00002 -0.00002 -0.00002 64 3PY 0.00005 -0.00004 0.00012 -0.00004 -0.00002 65 3PZ -0.00001 0.00001 0.00002 0.00010 -0.00002 66 8 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 67 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 68 3PX 0.00002 0.00004 -0.00006 -0.00004 0.00010 69 3PY -0.00003 -0.00004 -0.00002 -0.00006 0.00003 70 3PZ -0.00004 0.00000 -0.00013 0.00007 -0.00002 71 9 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 72 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 73 3PX -0.00003 0.00000 -0.00006 0.00000 0.00008 74 3PY 0.00001 0.00002 0.00003 0.00002 0.00003 75 3PZ 0.00006 0.00005 -0.00001 -0.00002 0.00004 76 10 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 77 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 78 3PX 0.00000 0.00001 -0.00005 -0.00001 -0.00002 79 3PY -0.00002 0.00003 0.00010 -0.00003 -0.00001 80 3PZ -0.00001 0.00004 -0.00001 0.00007 0.00000 81 11 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 82 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 83 3PX -0.00001 -0.00001 0.00002 -0.00004 0.00006 84 3PY 0.00002 0.00004 -0.00002 -0.00003 0.00005 85 3PZ -0.00002 0.00003 0.00001 0.00008 0.00000 86 12 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00254 87 2S 0.00007 -0.00003 -0.00035 0.04990 -0.00028 88 2PX 0.00002 -0.00009 -0.00008 -0.00027 0.00012 89 2PY -0.00002 -0.00013 0.00010 -0.00045 0.00005 90 2PZ -0.00003 0.00023 -0.00004 0.00071 0.00002 91 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 92 3PX -0.00014 0.00000 0.00071 0.00033 -0.00125 93 3PY 0.00028 0.00001 -0.00089 0.00072 -0.00066 94 3PZ -0.00020 -0.00002 0.00029 -0.00106 -0.00007 95 4XX 0.00003 0.00004 -0.00010 -0.00882 -0.00007 96 4YY 0.00001 0.00007 -0.00005 -0.00884 -0.00012 97 4ZZ -0.00002 0.00018 -0.00010 -0.00891 -0.00016 98 4XY 0.00000 0.00005 -0.00005 -0.00003 0.00009 99 4XZ -0.00001 -0.00008 0.00003 0.00004 -0.00005 100 4YZ 0.00002 -0.00011 -0.00007 0.00007 -0.00003 101 13 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 102 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 103 3PX 0.00001 0.00003 -0.00002 0.00015 -0.00002 104 3PY -0.00001 0.00003 0.00007 0.00003 0.00000 105 3PZ 0.00000 -0.00004 -0.00001 0.00009 -0.00001 106 14 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 107 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 108 3PX 0.00001 0.00002 -0.00005 -0.00001 0.00008 109 3PY -0.00001 0.00001 0.00005 -0.00016 0.00002 110 3PZ 0.00001 -0.00005 -0.00004 -0.00009 0.00000 111 15 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 112 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 113 3PX -0.00001 0.00001 0.00001 -0.00014 0.00008 114 3PY 0.00000 0.00004 -0.00002 0.00011 0.00005 115 3PZ 0.00001 -0.00004 0.00001 0.00002 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 -0.00004 -0.00006 0.00002 0.00001 -0.00001 119 2PY -0.00006 0.00008 -0.00004 0.00000 -0.00001 120 2PZ 0.00002 -0.00006 0.00002 -0.00001 -0.00001 121 3S 0.00036 0.00355 0.00141 0.00064 0.00046 122 3PX 0.00036 -0.00002 0.00089 0.00024 -0.00060 123 3PY 0.00032 -0.00005 -0.00084 0.00023 -0.00010 124 3PZ -0.00006 0.00009 0.00023 -0.00043 -0.00010 125 4XX 0.00000 -0.00837 -0.00018 -0.00003 -0.00034 126 4YY -0.00004 -0.00836 -0.00021 -0.00008 -0.00004 127 4ZZ 0.00000 -0.00837 -0.00007 -0.00028 0.00002 128 4XY 0.00001 0.00000 0.00014 -0.00009 -0.00018 129 4XZ -0.00001 0.00000 -0.00005 0.00015 -0.00009 130 4YZ 0.00004 0.00001 0.00003 0.00020 -0.00003 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 -0.00019 0.00000 -0.00004 -0.00005 0.00003 134 2PY -0.00044 0.00001 -0.00007 0.00000 -0.00001 135 2PZ -0.00101 -0.00001 0.00013 0.00004 0.00000 136 3S 0.01196 -0.00039 0.00276 0.00146 -0.00079 137 3PX 0.00015 0.00002 -0.00004 0.00030 -0.00001 138 3PY 0.00037 -0.00015 0.00051 0.00024 -0.00016 139 3PZ -0.00031 0.00014 -0.00012 -0.00044 0.00036 140 4XX -0.00803 0.00006 -0.00018 -0.00015 0.00007 141 4YY -0.00797 0.00002 -0.00032 -0.00015 0.00000 142 4ZZ -0.00808 0.00003 -0.00063 -0.00010 -0.00003 143 4XY 0.00002 0.00002 -0.00016 0.00001 0.00002 144 4XZ 0.00002 -0.00001 0.00021 -0.00003 0.00000 145 4YZ 0.00004 0.00005 0.00026 -0.00004 -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 -0.00006 -0.00001 0.00007 0.00000 0.00001 149 3PY -0.00016 0.00000 0.00014 0.00003 -0.00003 150 3PZ 0.00002 -0.00001 -0.00011 0.00001 0.00003 6 7 8 9 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0.00000 134 2PY -0.00204 -0.00098 -0.00137 -0.00056 0.00000 135 2PZ -0.00030 0.00023 -0.00219 0.00002 0.00000 136 3S -0.00034 -0.00081 0.00103 -0.00403 -0.00001 137 3PX -0.00679 0.00379 -0.00635 0.00064 0.00001 138 3PY -0.01154 -0.00375 -0.00563 -0.00259 -0.00005 139 3PZ -0.00162 0.00090 -0.00841 -0.00017 -0.00001 140 4XX -0.00003 -0.00002 -0.00003 0.00002 0.00000 141 4YY 0.00022 0.00011 0.00029 0.00015 0.00000 142 4ZZ -0.00002 0.00005 -0.00023 0.00003 0.00000 143 4XY 0.00002 -0.00001 0.00003 0.00000 0.00000 144 4XZ -0.00007 0.00002 -0.00008 0.00001 0.00000 145 4YZ -0.00014 -0.00005 0.00003 -0.00001 0.00000 146 18 H 1S 0.00006 0.00003 -0.00013 0.00009 0.00000 147 2S 0.00023 0.00009 -0.00049 0.00049 0.00001 148 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 149 3PY -0.00001 0.00000 -0.00004 0.00000 0.00000 150 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00122 127 4ZZ -0.00007 0.00145 128 4XY 0.00000 0.00000 0.00125 129 4XZ 0.00000 0.00000 0.00000 0.00102 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 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 0.00001 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 3S 0.00000 0.00002 0.00000 -0.00002 0.00002 137 3PX 0.00003 0.00007 0.00000 0.00000 0.00006 138 3PY 0.00012 0.00014 -0.00001 -0.00001 0.00014 139 3PZ 0.00003 0.00009 -0.00001 0.00001 0.00013 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 -0.00003 0.00000 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 2.07481 132 2S -0.04100 0.49911 133 2PX 0.00000 0.00000 0.76872 134 2PY 0.00000 0.00000 0.00000 0.60726 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.65232 136 3S -0.03921 0.42869 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.26143 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.17060 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.19986 140 4XX -0.00042 -0.00435 0.00000 0.00000 0.00000 141 4YY -0.00050 -0.00118 0.00000 0.00000 0.00000 142 4ZZ -0.00039 -0.00493 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 0.02283 0.01456 0.07076 0.00552 147 2S 0.00037 -0.00622 0.00415 0.01868 0.00163 148 3PX -0.00009 0.00119 0.00105 0.00317 0.00012 149 3PY -0.00043 0.00549 0.00327 0.00330 0.00077 150 3PZ -0.00004 0.00057 0.00007 0.00049 0.00196 136 137 138 139 140 136 3S 0.71553 137 3PX 0.00000 0.35930 138 3PY 0.00000 0.00000 0.20030 139 3PZ 0.00000 0.00000 0.00000 0.24808 140 4XX -0.00515 0.00000 0.00000 0.00000 0.00037 141 4YY -0.00238 0.00000 0.00000 0.00000 0.00009 142 4ZZ -0.01630 0.00000 0.00000 0.00000 -0.00005 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 0.01475 0.07199 0.00926 -0.00040 147 2S -0.03455 0.00726 0.03173 0.00446 0.00017 148 3PX 0.00063 0.00299 0.00150 0.00004 0.00001 149 3PY 0.00389 0.00149 0.00016 0.00043 -0.00009 150 3PZ 0.00075 0.00000 0.00012 0.00260 0.00000 141 142 143 144 145 141 4YY 0.00069 142 4ZZ -0.00008 0.00321 143 4XY 0.00000 0.00000 0.00031 144 4XZ 0.00000 0.00000 0.00000 0.00169 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 146 18 H 1S 0.00222 0.00053 0.00132 0.00033 0.00161 147 2S 0.00139 0.00078 0.00013 0.00004 0.00016 148 3PX 0.00010 0.00002 0.00000 0.00004 0.00007 149 3PY 0.00000 0.00004 0.00010 0.00007 0.00005 150 3PZ 0.00004 0.00007 0.00001 0.00001 0.00000 146 147 148 149 150 146 18 H 1S 0.20484 147 2S 0.05970 0.04939 148 3PX 0.00000 0.00000 0.00102 149 3PY 0.00000 0.00000 0.00000 0.00167 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69352 3 2PX 0.60169 4 2PY 0.73365 5 2PZ 0.75931 6 3S 0.60595 7 3PX 0.16352 8 3PY 0.32103 9 3PZ 0.33811 10 4XX -0.00454 11 4YY -0.01167 12 4ZZ -0.00948 13 4XY 0.01105 14 4XZ 0.00485 15 4YZ 0.00946 16 2 H 1S 0.52476 17 2S 0.27900 18 3PX 0.00443 19 3PY 0.00484 20 3PZ 0.00260 21 3 H 1S 0.52686 22 2S 0.29060 23 3PX 0.00150 24 3PY 0.00460 25 3PZ 0.00572 26 4 H 1S 0.52466 27 2S 0.28118 28 3PX 0.00243 29 3PY 0.00353 30 3PZ 0.00609 31 5 C 1S 1.99218 32 2S 0.70328 33 2PX 0.67291 34 2PY 0.65109 35 2PZ 0.68356 36 3S 0.48663 37 3PX 0.22386 38 3PY 0.20246 39 3PZ 0.16632 40 4XX -0.00720 41 4YY -0.00674 42 4ZZ 0.00182 43 4XY 0.01806 44 4XZ 0.01141 45 4YZ 0.02015 46 6 C 1S 1.99208 47 2S 0.69437 48 2PX 0.76264 49 2PY 0.68119 50 2PZ 0.64908 51 3S 0.60791 52 3PX 0.34721 53 3PY 0.25268 54 3PZ 0.21629 55 4XX -0.00865 56 4YY -0.01107 57 4ZZ -0.00700 58 4XY 0.00909 59 4XZ 0.00334 60 4YZ 0.01363 61 7 H 1S 0.53482 62 2S 0.27944 63 3PX 0.00687 64 3PY 0.00257 65 3PZ 0.00162 66 8 H 1S 0.53554 67 2S 0.29273 68 3PX 0.00191 69 3PY 0.00358 70 3PZ 0.00594 71 9 H 1S 0.52185 72 2S 0.26506 73 3PX 0.00256 74 3PY 0.00351 75 3PZ 0.00614 76 10 H 1S 0.52651 77 2S 0.28607 78 3PX 0.00662 79 3PY 0.00327 80 3PZ 0.00198 81 11 H 1S 0.52615 82 2S 0.28513 83 3PX 0.00491 84 3PY 0.00517 85 3PZ 0.00179 86 12 C 1S 1.99207 87 2S 0.69368 88 2PX 0.74318 89 2PY 0.71877 90 2PZ 0.63311 91 3S 0.60572 92 3PX 0.32541 93 3PY 0.29668 94 3PZ 0.19128 95 4XX -0.00846 96 4YY -0.01126 97 4ZZ -0.00658 98 4XY 0.00832 99 4XZ 0.00520 100 4YZ 0.01243 101 13 H 1S 0.52562 102 2S 0.28173 103 3PX 0.00716 104 3PY 0.00306 105 3PZ 0.00170 106 14 H 1S 0.52618 107 2S 0.28458 108 3PX 0.00221 109 3PY 0.00394 110 3PZ 0.00574 111 15 H 1S 0.52452 112 2S 0.27956 113 3PX 0.00410 114 3PY 0.00568 115 3PZ 0.00212 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82096 119 2PY 0.82622 120 2PZ 0.82153 121 3S 0.89041 122 3PX 0.41955 123 3PY 0.41835 124 3PZ 0.41243 125 4XX -0.00331 126 4YY -0.00478 127 4ZZ -0.00346 128 4XY 0.01145 129 4XZ 0.00910 130 4YZ 0.01121 131 17 O 1S 1.99240 132 2S 0.89611 133 2PX 1.07626 134 2PY 0.90447 135 2PZ 0.95296 136 3S 0.97697 137 3PX 0.66165 138 3PY 0.48729 139 3PZ 0.53768 140 4XX -0.01017 141 4YY -0.00047 142 4ZZ -0.00090 143 4XY 0.00284 144 4XZ 0.00480 145 4YZ 0.00647 146 18 H 1S 0.48411 147 2S 0.12162 148 3PX 0.01209 149 3PY 0.01994 150 3PZ 0.00778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942789 0.392157 0.387543 0.386623 -0.033175 -0.046599 2 H 0.392157 0.493706 -0.023188 -0.021882 0.003679 -0.003364 3 H 0.387543 -0.023188 0.514772 -0.023881 -0.002096 0.003935 4 H 0.386623 -0.021882 -0.023881 0.498246 -0.003743 -0.002799 5 C -0.033175 0.003679 -0.002096 -0.003743 4.733887 -0.039809 6 C -0.046599 -0.003364 0.003935 -0.002799 -0.039809 4.938257 7 H 0.004593 -0.000144 -0.000034 0.000227 0.402633 -0.004804 8 H -0.005394 -0.000040 0.003614 0.000185 0.386345 0.004342 9 H -0.003001 -0.000308 0.000014 0.003208 -0.005800 0.389132 10 H 0.003874 0.000019 -0.000202 0.000042 -0.002215 0.389067 11 H -0.003245 0.003398 0.000049 -0.000538 0.003543 0.391117 12 C -0.042092 -0.002642 -0.003161 0.004098 -0.035585 -0.043566 13 H 0.004070 0.000010 0.000004 -0.000187 -0.002561 -0.003419 14 H -0.003092 -0.000386 0.003268 0.000036 -0.003342 0.003939 15 H -0.003448 0.002946 -0.000344 -0.000054 0.002800 -0.002435 16 N 0.225068 -0.028517 -0.030478 -0.032508 0.165981 0.234241 17 O -0.000116 0.000204 -0.000481 0.010624 0.274717 -0.004478 18 H 0.001958 -0.000017 -0.000044 0.000195 -0.025464 0.000025 7 8 9 10 11 12 1 C 0.004593 -0.005394 -0.003001 0.003874 -0.003245 -0.042092 2 H -0.000144 -0.000040 -0.000308 0.000019 0.003398 -0.002642 3 H -0.000034 0.003614 0.000014 -0.000202 0.000049 -0.003161 4 H 0.000227 0.000185 0.003208 0.000042 -0.000538 0.004098 5 C 0.402633 0.386345 -0.005800 -0.002215 0.003543 -0.035585 6 C -0.004804 0.004342 0.389132 0.389067 0.391117 -0.043566 7 H 0.530635 -0.033466 -0.000239 0.003717 -0.000042 -0.000490 8 H -0.033466 0.556316 0.000336 -0.000023 -0.000158 0.000313 9 H -0.000239 0.000336 0.473984 -0.021562 -0.022299 0.003706 10 H 0.003717 -0.000023 -0.021562 0.506188 -0.024008 -0.002718 11 H -0.000042 -0.000158 -0.022299 -0.024008 0.505074 -0.003287 12 C -0.000490 0.000313 0.003706 -0.002718 -0.003287 4.920401 13 H 0.004626 -0.000731 0.000017 0.003257 -0.000321 0.389734 14 H -0.000399 0.003943 -0.000181 0.000042 -0.000009 0.389132 15 H -0.000247 -0.000068 0.000006 -0.000518 0.003097 0.391297 16 N -0.049003 -0.039468 -0.028617 -0.030277 -0.029295 0.232373 17 O -0.037679 -0.025112 0.011008 -0.000240 0.000073 0.002111 18 H 0.005445 -0.011232 -0.000288 0.000003 -0.000005 -0.000083 13 14 15 16 17 18 1 C 0.004070 -0.003092 -0.003448 0.225068 -0.000116 0.001958 2 H 0.000010 -0.000386 0.002946 -0.028517 0.000204 -0.000017 3 H 0.000004 0.003268 -0.000344 -0.030478 -0.000481 -0.000044 4 H -0.000187 0.000036 -0.000054 -0.032508 0.010624 0.000195 5 C -0.002561 -0.003342 0.002800 0.165981 0.274717 -0.025464 6 C -0.003419 0.003939 -0.002435 0.234241 -0.004478 0.000025 7 H 0.004626 -0.000399 -0.000247 -0.049003 -0.037679 0.005445 8 H -0.000731 0.003943 -0.000068 -0.039468 -0.025112 -0.011232 9 H 0.000017 -0.000181 0.000006 -0.028617 0.011008 -0.000288 10 H 0.003257 0.000042 -0.000518 -0.030277 -0.000240 0.000003 11 H -0.000321 -0.000009 0.003097 -0.029295 0.000073 -0.000005 12 C 0.389734 0.389132 0.391297 0.232373 0.002111 -0.000083 13 H 0.501407 -0.023641 -0.023140 -0.029910 0.000045 0.000004 14 H -0.023641 0.506259 -0.023207 -0.029717 0.000026 -0.000013 15 H -0.023140 -0.023207 0.496925 -0.027542 -0.000081 0.000003 16 N -0.029910 -0.029717 -0.027542 6.962765 -0.062566 0.000500 17 O 0.000045 0.000026 -0.000081 -0.062566 8.022686 0.297601 18 H 0.000004 -0.000013 0.000003 0.000500 0.297601 0.376951 Mulliken charges: 1 1 C -0.208511 2 H 0.184370 3 H 0.170709 4 H 0.182108 5 C 0.180205 6 C -0.202782 7 H 0.174674 8 H 0.160299 9 H 0.200885 10 H 0.175553 11 H 0.176856 12 C -0.199541 13 H 0.180735 14 H 0.177343 15 H 0.184010 16 N -0.403031 17 O -0.488343 18 H 0.354462 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328676 5 C 0.515178 6 C 0.350512 12 C 0.342547 16 N -0.403031 17 O -0.133881 Electronic spatial extent (au): = 1788.0670 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5420 Y= 2.3715 Z= 7.1912 Tot= 11.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8444 YY= -23.8809 ZZ= -23.0289 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0737 YY= -2.9628 ZZ= -2.1109 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.1536 YYY= -51.7624 ZZZ= -182.3872 XYY= 38.3059 XXY= -8.7514 XXZ= -33.4265 XZZ= 29.5045 YZZ= -7.9508 YYZ= -42.6844 XYZ= -3.6396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.3261 YYYY= -286.9481 ZZZZ= -993.3641 XXXY= 75.8964 XXXZ= 238.4531 YYYX= 95.3751 YYYZ= -74.9984 ZZZX= 255.7307 ZZZY= -29.7049 XXYY= -143.5725 XXZZ= -228.0293 YYZZ= -158.3416 XXYZ= -11.9378 YYXZ= 63.1599 ZZXY= 27.1831 N-N= 2.849016797295D+02 E-N=-1.231889924514D+03 KE= 2.866398345759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351275 29.027823 2 O -14.637517 21.960086 3 O -10.470743 15.888914 4 O -10.412723 15.883937 5 O -10.410908 15.883880 6 O -10.404191 15.883933 7 O -1.244016 2.354074 8 O -1.175372 1.984378 9 O -0.924882 1.422243 10 O -0.919484 1.421117 11 O -0.903886 1.626800 12 O -0.803260 1.580142 13 O -0.734572 1.536291 14 O -0.708008 1.244465 15 O -0.697211 1.266344 16 O -0.669442 1.337304 17 O -0.635637 1.333204 18 O -0.603430 1.141821 19 O -0.594805 1.252722 20 O -0.583667 1.358662 21 O -0.577576 1.185377 22 O -0.574763 1.226948 23 O -0.572401 1.231195 24 O -0.529302 2.014287 25 O -0.487590 2.273971 26 V -0.124588 1.110412 27 V -0.097238 1.335478 28 V -0.068000 1.405484 29 V -0.064418 1.358889 30 V -0.061548 1.745010 31 V -0.050455 1.450085 32 V -0.028778 1.349399 33 V -0.025026 1.389136 34 V -0.018773 1.511799 35 V -0.011960 1.091228 36 V 0.000244 1.312099 37 V 0.006046 1.111579 38 V 0.010656 1.308619 39 V 0.023056 1.305840 40 V 0.037373 1.154621 41 V 0.046716 1.134347 42 V 0.074839 1.978993 43 V 0.290480 1.712221 44 V 0.296782 1.832466 45 V 0.300718 1.836813 46 V 0.313359 1.716661 47 V 0.332265 2.453581 48 V 0.372701 2.480279 49 V 0.421967 1.879913 50 V 0.430446 1.803970 51 V 0.464841 1.872700 52 V 0.538061 2.609476 53 V 0.548017 2.597979 54 V 0.562646 2.770779 55 V 0.584325 2.219606 56 V 0.596211 2.353389 57 V 0.624019 2.255641 58 V 0.644517 2.400828 59 V 0.664579 2.330011 60 V 0.667806 2.386519 61 V 0.683942 2.185961 62 V 0.694530 2.309012 63 V 0.708286 2.312367 64 V 0.722077 2.208158 65 V 0.731609 2.517925 66 V 0.740161 2.493427 67 V 0.742200 2.439538 68 V 0.756595 2.544674 69 V 0.775159 2.530911 70 V 0.780951 2.531374 71 V 0.833737 2.829490 72 V 0.899225 3.144014 73 V 0.991006 2.654152 74 V 1.038152 2.401657 75 V 1.060835 2.419966 76 V 1.192343 2.555044 77 V 1.260268 2.474339 78 V 1.268350 2.487610 79 V 1.278018 2.571327 80 V 1.306349 2.569811 81 V 1.314861 2.586511 82 V 1.429438 2.723105 83 V 1.431794 2.727869 84 V 1.551958 3.181533 85 V 1.602156 3.023897 86 V 1.608089 3.088656 87 V 1.629587 3.177810 88 V 1.637306 3.130081 89 V 1.649758 3.207939 90 V 1.656235 2.979051 91 V 1.689739 3.239917 92 V 1.699138 3.456198 93 V 1.723260 3.259734 94 V 1.824028 2.907859 95 V 1.825198 3.010434 96 V 1.836853 2.911320 97 V 1.857624 3.310862 98 V 1.863242 3.239010 99 V 1.878727 3.248275 100 V 1.892851 3.426958 101 V 1.908273 3.284972 102 V 1.912820 3.223855 103 V 1.917205 3.301266 104 V 1.931482 3.177071 105 V 1.934974 3.317633 106 V 2.053114 3.506763 107 V 2.111103 3.441310 108 V 2.119260 3.459008 109 V 2.143810 3.477757 110 V 2.204501 3.393120 111 V 2.224189 3.406341 112 V 2.231260 3.435123 113 V 2.271163 3.528868 114 V 2.398916 3.661740 115 V 2.406560 3.750654 116 V 2.417639 3.647273 117 V 2.448463 3.594295 118 V 2.451029 3.622704 119 V 2.461274 3.715052 120 V 2.476848 3.640521 121 V 2.489423 3.754934 122 V 2.505395 3.878667 123 V 2.529931 3.877333 124 V 2.637089 4.286049 125 V 2.669107 3.798169 126 V 2.684757 3.958526 127 V 2.702021 3.959826 128 V 2.734596 4.104477 129 V 2.744378 4.158662 130 V 2.747808 4.175953 131 V 2.768439 4.278091 132 V 2.818297 4.288164 133 V 2.976249 4.922383 134 V 3.039685 4.970622 135 V 3.049579 4.958342 136 V 3.068375 5.016281 137 V 3.210224 5.058765 138 V 3.221833 5.102592 139 V 3.223535 5.203778 140 V 3.238833 5.190851 141 V 3.255689 5.142952 142 V 3.282934 5.633791 143 V 3.311184 5.196277 144 V 3.333615 5.350146 145 V 3.797616 9.891526 146 V 3.987705 10.414254 147 V 4.311989 10.166184 148 V 4.334711 10.116108 149 V 4.340150 10.137410 150 V 4.347335 10.183359 Total kinetic energy from orbitals= 2.866398345759D+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]+ optimization 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 -10.28742 2 C 1 S Val( 2S) 1.11198 -0.47220 3 C 1 S Ryd( 3S) 0.00128 1.10868 4 C 1 S Ryd( 4S) 0.00002 4.13898 5 C 1 px Val( 2p) 0.88440 -0.26777 6 C 1 px Ryd( 3p) 0.00369 0.42105 7 C 1 py Val( 2p) 1.21261 -0.29448 8 C 1 py Ryd( 3p) 0.00341 0.50366 9 C 1 pz Val( 2p) 1.27018 -0.29680 10 C 1 pz Ryd( 3p) 0.00306 0.52360 11 C 1 dxy Ryd( 3d) 0.00100 2.17844 12 C 1 dxz Ryd( 3d) 0.00041 1.97519 13 C 1 dyz Ryd( 3d) 0.00093 2.31913 14 C 1 dx2y2 Ryd( 3d) 0.00065 1.95942 15 C 1 dz2 Ryd( 3d) 0.00075 2.11121 16 H 2 S Val( 1S) 0.72690 -0.08815 17 H 2 S Ryd( 2S) 0.00050 0.47609 18 H 2 px Ryd( 2p) 0.00023 2.39865 19 H 2 py Ryd( 2p) 0.00019 2.50815 20 H 2 pz Ryd( 2p) 0.00008 2.21003 21 H 3 S Val( 1S) 0.73693 -0.09742 22 H 3 S Ryd( 2S) 0.00053 0.47599 23 H 3 px Ryd( 2p) 0.00005 2.10685 24 H 3 py Ryd( 2p) 0.00020 2.43334 25 H 3 pz Ryd( 2p) 0.00026 2.55853 26 H 4 S Val( 1S) 0.72708 -0.08699 27 H 4 S Ryd( 2S) 0.00139 0.48951 28 H 4 px Ryd( 2p) 0.00012 2.18848 29 H 4 py Ryd( 2p) 0.00013 2.31729 30 H 4 pz Ryd( 2p) 0.00026 2.61694 31 C 5 S Cor( 1S) 1.99939 -10.36053 32 C 5 S Val( 2S) 1.01817 -0.45916 33 C 5 S Ryd( 3S) 0.00457 1.04922 34 C 5 S Ryd( 4S) 0.00008 4.14404 35 C 5 px Val( 2p) 0.99842 -0.28942 36 C 5 px Ryd( 3p) 0.00279 0.48516 37 C 5 py Val( 2p) 0.92617 -0.28434 38 C 5 py Ryd( 3p) 0.00440 0.50772 39 C 5 pz Val( 2p) 0.94241 -0.27628 40 C 5 pz Ryd( 3p) 0.00700 0.55597 41 C 5 dxy Ryd( 3d) 0.00184 2.12415 42 C 5 dxz Ryd( 3d) 0.00142 1.92243 43 C 5 dyz Ryd( 3d) 0.00189 2.20760 44 C 5 dx2y2 Ryd( 3d) 0.00097 1.94356 45 C 5 dz2 Ryd( 3d) 0.00199 2.14235 46 C 6 S Cor( 1S) 1.99946 -10.28104 47 C 6 S Val( 2S) 1.11563 -0.46696 48 C 6 S Ryd( 3S) 0.00133 1.11953 49 C 6 S Ryd( 4S) 0.00002 4.14322 50 C 6 px Val( 2p) 1.28421 -0.29235 51 C 6 px Ryd( 3p) 0.00327 0.53633 52 C 6 py Val( 2p) 1.08289 -0.27601 53 C 6 py Ryd( 3p) 0.00344 0.48648 54 C 6 pz Val( 2p) 0.99421 -0.26972 55 C 6 pz Ryd( 3p) 0.00325 0.45571 56 C 6 dxy Ryd( 3d) 0.00083 2.29004 57 C 6 dxz Ryd( 3d) 0.00032 1.95436 58 C 6 dyz Ryd( 3d) 0.00136 2.19179 59 C 6 dx2y2 Ryd( 3d) 0.00050 2.00677 60 C 6 dz2 Ryd( 3d) 0.00071 2.13101 61 H 7 S Val( 1S) 0.74926 -0.09729 62 H 7 S Ryd( 2S) 0.00120 0.46589 63 H 7 px Ryd( 2p) 0.00040 2.67142 64 H 7 py Ryd( 2p) 0.00009 2.28173 65 H 7 pz Ryd( 2p) 0.00007 2.26572 66 H 8 S Val( 1S) 0.76103 -0.11530 67 H 8 S Ryd( 2S) 0.00098 0.45765 68 H 8 px Ryd( 2p) 0.00008 2.18390 69 H 8 py Ryd( 2p) 0.00022 2.37024 70 H 8 pz Ryd( 2p) 0.00028 2.62204 71 H 9 S Val( 1S) 0.71596 -0.06907 72 H 9 S Ryd( 2S) 0.00104 0.50179 73 H 9 px Ryd( 2p) 0.00007 2.23494 74 H 9 py Ryd( 2p) 0.00015 2.31648 75 H 9 pz Ryd( 2p) 0.00031 2.61254 76 H 10 S Val( 1S) 0.73334 -0.08689 77 H 10 S Ryd( 2S) 0.00051 0.48622 78 H 10 px Ryd( 2p) 0.00029 2.70408 79 H 10 py Ryd( 2p) 0.00014 2.28360 80 H 10 pz Ryd( 2p) 0.00007 2.14200 81 H 11 S Val( 1S) 0.73255 -0.08630 82 H 11 S Ryd( 2S) 0.00050 0.48131 83 H 11 px Ryd( 2p) 0.00020 2.48558 84 H 11 py Ryd( 2p) 0.00025 2.48681 85 H 11 pz Ryd( 2p) 0.00005 2.15443 86 C 12 S Cor( 1S) 1.99946 -10.28951 87 C 12 S Val( 2S) 1.11160 -0.47378 88 C 12 S Ryd( 3S) 0.00117 1.11089 89 C 12 S Ryd( 4S) 0.00002 4.13708 90 C 12 px Val( 2p) 1.23381 -0.29663 91 C 12 px Ryd( 3p) 0.00310 0.51091 92 C 12 py Val( 2p) 1.17526 -0.29206 93 C 12 py Ryd( 3p) 0.00301 0.49872 94 C 12 pz Val( 2p) 0.95784 -0.27423 95 C 12 pz Ryd( 3p) 0.00309 0.44145 96 C 12 dxy Ryd( 3d) 0.00081 2.23091 97 C 12 dxz Ryd( 3d) 0.00051 1.94082 98 C 12 dyz Ryd( 3d) 0.00119 2.22088 99 C 12 dx2y2 Ryd( 3d) 0.00049 2.05146 100 C 12 dz2 Ryd( 3d) 0.00075 2.09616 101 H 13 S Val( 1S) 0.73010 -0.09187 102 H 13 S Ryd( 2S) 0.00058 0.47972 103 H 13 px Ryd( 2p) 0.00034 2.72864 104 H 13 py Ryd( 2p) 0.00012 2.24444 105 H 13 pz Ryd( 2p) 0.00005 2.13594 106 H 14 S Val( 1S) 0.73252 -0.09409 107 H 14 S Ryd( 2S) 0.00058 0.47721 108 H 14 px Ryd( 2p) 0.00006 2.16275 109 H 14 py Ryd( 2p) 0.00014 2.40844 110 H 14 pz Ryd( 2p) 0.00030 2.53623 111 H 15 S Val( 1S) 0.72510 -0.08818 112 H 15 S Ryd( 2S) 0.00055 0.47395 113 H 15 px Ryd( 2p) 0.00015 2.41177 114 H 15 py Ryd( 2p) 0.00026 2.54604 115 H 15 pz Ryd( 2p) 0.00008 2.16095 116 N 16 S Cor( 1S) 1.99949 -14.46978 117 N 16 S Val( 2S) 1.27223 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51657 119 N 16 S Ryd( 4S) 0.00003 3.90272 120 N 16 px Val( 2p) 1.34834 -0.49055 121 N 16 px Ryd( 3p) 0.00061 0.79614 122 N 16 py Val( 2p) 1.35307 -0.49097 123 N 16 py Ryd( 3p) 0.00051 0.78468 124 N 16 pz Val( 2p) 1.34133 -0.48935 125 N 16 pz Ryd( 3p) 0.00057 0.81139 126 N 16 dxy Ryd( 3d) 0.00099 2.06076 127 N 16 dxz Ryd( 3d) 0.00078 1.83658 128 N 16 dyz Ryd( 3d) 0.00096 2.13661 129 N 16 dx2y2 Ryd( 3d) 0.00076 1.86853 130 N 16 dz2 Ryd( 3d) 0.00092 1.97106 131 O 17 S Cor( 1S) 1.99981 -19.16049 132 O 17 S Val( 2S) 1.66983 -1.07332 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52339 135 O 17 px Val( 2p) 1.81755 -0.48326 136 O 17 px Ryd( 3p) 0.00173 0.88284 137 O 17 py Val( 2p) 1.57627 -0.47597 138 O 17 py Ryd( 3p) 0.00196 1.02535 139 O 17 pz Val( 2p) 1.64967 -0.49584 140 O 17 pz Ryd( 3p) 0.00156 0.89558 141 O 17 dxy Ryd( 3d) 0.00040 2.12601 142 O 17 dxz Ryd( 3d) 0.00200 1.91466 143 O 17 dyz Ryd( 3d) 0.00164 2.25098 144 O 17 dx2y2 Ryd( 3d) 0.00026 2.01233 145 O 17 dz2 Ryd( 3d) 0.00183 2.12485 146 H 18 S Val( 1S) 0.47545 -0.01567 147 H 18 S Ryd( 2S) 0.00097 0.45385 148 H 18 px Ryd( 2p) 0.00095 2.24425 149 H 18 py Ryd( 2p) 0.00109 2.72942 150 H 18 pz Ryd( 2p) 0.00073 2.26606 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49381 1.99946 4.47917 0.01518 6.49381 H 2 0.27210 0.00000 0.72690 0.00099 0.72790 H 3 0.26203 0.00000 0.73693 0.00104 0.73797 H 4 0.27102 0.00000 0.72708 0.00190 0.72898 C 5 0.08851 1.99939 3.88516 0.02694 5.91149 C 6 -0.49141 1.99946 4.47694 0.01501 6.49141 H 7 0.24898 0.00000 0.74926 0.00177 0.75102 H 8 0.23741 0.00000 0.76103 0.00156 0.76259 H 9 0.28248 0.00000 0.71596 0.00156 0.71752 H 10 0.26565 0.00000 0.73334 0.00101 0.73435 H 11 0.26645 0.00000 0.73255 0.00100 0.73355 C 12 -0.49211 1.99946 4.47852 0.01413 6.49211 H 13 0.26882 0.00000 0.73010 0.00108 0.73118 H 14 0.26639 0.00000 0.73252 0.00109 0.73361 H 15 0.27385 0.00000 0.72510 0.00105 0.72615 N 16 -0.32160 1.99949 5.31497 0.00714 7.32160 O 17 -0.72556 1.99981 6.71332 0.01243 8.72556 H 18 0.52081 0.00000 0.47545 0.00375 0.47919 ======================================================================= * Total * 1.00000 11.99708 37.89430 0.10862 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89430 ( 99.7218% of 38) Natural Minimal Basis 49.89138 ( 99.7828% of 50) Natural Rydberg Basis 0.10862 ( 0.2172% 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( 0.74) H 4 1S( 0.73) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) H 9 1S( 0.72) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.73) 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 49.69161 0.30839 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69455 ( 99.196% of 38) ================== ============================ Total Lewis 49.69161 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24566 ( 0.491% of 50) Rydberg non-Lewis 0.06273 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30839 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99046) BD ( 1) C 1 - H 2 ( 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 -0.5296 -0.0136 0.6455 -0.0222 -0.1919 -0.0010 -0.0174 0.0044 -0.0068 -0.0072 -0.0094 ( 36.39%) 0.6032* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0170 -0.0142 0.0054 2. (1.99111) BD ( 1) C 1 - H 3 ( 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 -0.0716 0.0265 0.5454 0.0001 0.6594 -0.0052 0.0046 0.0054 -0.0187 0.0072 -0.0092 ( 36.87%) 0.6072* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0026 -0.0147 -0.0174 3. (1.99098) BD ( 1) C 1 - H 4 ( 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 -0.2519 -0.0191 -0.4072 -0.0015 0.7098 -0.0162 0.0033 -0.0073 -0.0151 -0.0034 0.0142 ( 36.33%) 0.6027* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0096 0.0110 -0.0176 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 -0.8042 -0.0339 -0.3443 -0.0155 -0.1537 -0.0064 -0.0242 -0.0110 -0.0046 -0.0234 0.0185 ( 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 0.7784 0.0019 0.3396 0.0004 0.1538 0.0006 -0.0106 -0.0055 -0.0021 -0.0106 0.0078 5. (1.98443) BD ( 1) C 5 - H 7 ( 62.92%) 0.7932* C 5 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5282 0.0120 0.0000 0.7369 -0.0023 0.3839 -0.0368 0.1690 0.0026 0.0189 0.0057 0.0064 0.0091 -0.0109 ( 37.08%) 0.6089* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0215 -0.0077 -0.0049 6. (1.99024) BD ( 1) C 5 - H 8 ( 62.33%) 0.7895* C 5 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0173 0.0002 -0.0404 -0.0238 0.5127 -0.0014 0.6720 -0.0195 -0.0010 -0.0003 -0.0209 0.0061 -0.0129 ( 37.67%) 0.6137* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0044 -0.0140 -0.0184 7. (1.98195) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.6112 -0.0128 0.6286 0.0152 -0.1623 -0.0101 -0.0348 0.0117 -0.0095 -0.0026 -0.0183 ( 67.28%) 0.8202* N 16 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.5558 -0.0029 -0.6450 0.0033 0.2001 0.0001 -0.0143 0.0043 -0.0048 -0.0022 -0.0077 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.2800 0.0011 -0.4368 -0.0265 0.6988 0.0469 0.0158 -0.0238 -0.0329 -0.0061 0.0223 ( 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 0.2326 0.0056 0.3765 0.0064 -0.6932 -0.0025 0.0031 -0.0062 -0.0106 -0.0040 0.0249 9. (1.99057) BD ( 1) C 6 - H 9 ( 64.22%) 0.8014* C 6 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.2235 0.0037 -0.4516 0.0238 0.6899 0.0070 0.0061 -0.0075 -0.0179 -0.0055 0.0073 ( 35.78%) 0.5982* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0049 0.0100 -0.0204 10. (1.99083) BD ( 1) C 6 - H 10 ( 63.30%) 0.7956* C 6 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.7751 -0.0148 0.3552 0.0117 0.0982 0.0196 0.0133 0.0013 0.0001 0.0147 -0.0117 ( 36.70%) 0.6058* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0188 -0.0116 -0.0063 11. (1.99048) BD ( 1) C 6 - H 11 ( 63.32%) 0.7958* C 6 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.5883 0.0084 0.5934 0.0066 -0.1893 0.0239 -0.0176 0.0086 -0.0082 0.0013 -0.0083 ( 36.68%) 0.6056* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0175 0.0011 12. (1.98443) BD ( 1) C 6 - N 16 ( 33.59%) 0.5796* C 6 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0482 0.0008 -0.5613 -0.0227 -0.6894 -0.0302 -0.0025 -0.0028 0.0343 -0.0137 0.0163 ( 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 -0.0438 -0.0004 0.5475 0.0009 0.6662 0.0001 -0.0011 -0.0015 0.0149 -0.0065 0.0063 13. (1.99061) BD ( 1) C 12 - H 13 ( 63.47%) 0.7967* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.7857 -0.0053 0.2974 0.0086 0.1728 -0.0246 0.0108 0.0104 0.0037 0.0143 -0.0090 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0207 -0.0100 -0.0006 14. (1.99084) BD ( 1) C 12 - H 14 ( 63.35%) 0.7959* C 12 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0202 0.0078 -0.5624 0.0229 -0.6475 -0.0112 -0.0001 0.0005 0.0200 -0.0101 0.0049 ( 36.65%) 0.6054* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0018 0.0114 0.0199 15. (1.99029) BD ( 1) C 12 - H 15 ( 63.69%) 0.7981* C 12 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.5423 0.0188 0.6421 0.0002 -0.1672 -0.0174 -0.0191 0.0035 -0.0031 -0.0011 -0.0108 ( 36.31%) 0.6025* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0120 -0.0181 0.0076 16. (1.98455) BD ( 1) C 12 - N 16 ( 34.07%) 0.5837* C 12 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4575 -0.0232 0.0025 -0.2944 -0.0141 -0.4256 -0.0162 0.7206 0.0305 0.0108 -0.0188 -0.0274 -0.0042 0.0195 ( 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 0.2877 -0.0008 0.4105 0.0022 -0.7014 -0.0014 0.0047 -0.0083 -0.0125 -0.0019 0.0092 17. (1.98888) BD ( 1) O 17 - H 18 ( 76.27%) 0.8733* O 17 s( 22.11%)p 3.52( 77.82%)d 0.00( 0.07%) 0.0002 -0.4699 0.0156 -0.0014 0.3631 0.0118 0.7863 0.0228 0.1643 -0.0223 -0.0128 -0.0087 -0.0203 0.0092 -0.0016 ( 23.73%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0176 -0.0441 -0.0054 18. (1.99946) CR ( 1) C 1 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 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 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 0.0001 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97913) LP ( 1) O 17 s( 45.48%)p 1.20( 54.45%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.1062 -0.0030 0.2071 -0.0087 0.7001 -0.0041 0.0015 -0.0081 -0.0144 -0.0027 -0.0214 25. (1.90257) LP ( 2) O 17 s( 0.14%)p99.99( 99.74%)d 0.84( 0.12%) 0.0001 0.0368 0.0072 -0.0006 -0.8952 0.0117 0.4416 -0.0071 -0.0304 0.0011 0.0057 0.0297 -0.0151 0.0061 0.0013 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.15( 6.70%) 0.0000 -0.0032 0.0575 -0.0033 0.0007 -0.4882 0.0245 0.8131 -0.0017 -0.1723 0.1828 -0.0672 0.0294 -0.1596 0.0522 27. (0.00305) RY*( 2) C 1 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0115 -0.0018 -0.0040 -0.2118 0.0015 0.0675 0.0197 0.9226 -0.0234 0.2300 0.1923 -0.0684 0.0608 28. (0.00152) RY*( 3) C 1 s( 50.76%)p 0.93( 47.39%)d 0.04( 1.85%) 0.0000 -0.0069 0.7124 0.0045 0.0442 -0.5635 0.0152 -0.3777 0.0095 -0.1069 -0.0217 0.0543 -0.0296 0.0995 -0.0652 29. (0.00035) RY*( 4) C 1 s( 43.48%)p 1.08( 46.97%)d 0.22( 9.55%) 0.0000 0.0139 0.6444 0.1391 -0.0294 0.6009 -0.0095 0.3044 -0.0074 0.1223 0.2707 -0.0113 0.0449 0.0980 -0.1021 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.50( 8.29%)d26.62( 88.39%) 31. (0.00002) RY*( 6) C 1 s( 1.11%)p 4.58( 5.08%)d84.54( 93.81%) 32. (0.00002) RY*( 7) C 1 s( 10.57%)p 0.21( 2.23%)d 8.25( 87.20%) 33. (0.00001) RY*( 8) C 1 s( 0.77%)p 5.84( 4.52%)d99.99( 94.70%) 34. (0.00000) RY*( 9) C 1 s( 88.55%)p 0.02( 1.80%)d 0.11( 9.65%) 35. (0.00001) RY*(10) C 1 s( 1.06%)p 0.93( 0.98%)d92.85( 97.96%) 36. (0.00050) RY*( 1) H 2 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0296 0.0303 -0.0105 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00053) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0043 -0.0232 -0.0300 41. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 44. (0.00141) RY*( 1) H 4 s( 99.11%)p 0.01( 0.89%) -0.0017 0.9956 -0.0900 0.0070 -0.0265 45. (0.00006) RY*( 2) H 4 s( 0.71%)p99.99( 99.29%) 46. (0.00005) RY*( 3) H 4 s( 0.06%)p99.99( 99.94%) 47. (0.00000) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00540) RY*( 1) C 5 s( 2.28%)p32.71( 74.64%)d10.11( 23.08%) 0.0000 -0.0277 0.1332 0.0657 -0.0193 0.2893 0.0433 -0.1808 -0.0142 0.7922 0.1875 -0.3322 0.2414 0.1621 -0.0274 49. (0.00513) RY*( 2) C 5 s( 31.41%)p 1.62( 50.78%)d 0.57( 17.81%) 0.0000 0.0114 0.5601 -0.0154 -0.0458 0.2092 -0.0089 -0.4527 0.0214 -0.5065 0.2142 -0.2128 0.1341 0.2624 0.0117 50. (0.00280) RY*( 3) C 5 s( 5.79%)p14.30( 82.87%)d 1.96( 11.33%) 0.0000 0.0171 0.2370 -0.0383 0.0105 0.6473 0.0131 0.6287 0.0383 -0.1125 -0.0758 -0.1031 0.0276 -0.2047 0.2330 51. (0.00163) RY*( 4) C 5 s( 12.79%)p 1.30( 16.57%)d 5.52( 70.65%) 0.0000 0.0062 0.3533 -0.0548 0.0007 -0.3711 0.0003 0.0735 0.0220 0.1486 -0.4154 0.1255 0.2404 0.2399 0.6347 52. (0.00103) RY*( 5) C 5 s( 39.44%)p 0.12( 4.85%)d 1.41( 55.71%) 0.0000 0.0065 0.6230 0.0786 -0.0069 -0.0877 -0.0275 0.0059 0.0335 0.1972 -0.2830 0.3021 -0.1084 -0.3150 -0.5242 53. (0.00064) RY*( 6) C 5 s( 0.92%)p46.35( 42.66%)d61.29( 56.42%) 0.0000 0.0228 0.0688 -0.0628 -0.0040 -0.4023 -0.0196 0.5000 0.0261 -0.1172 0.2080 -0.2908 0.5275 0.1433 -0.3709 54. (0.00011) RY*( 7) C 5 s( 35.47%)p 0.37( 13.24%)d 1.45( 51.29%) 0.0000 0.0053 0.2259 0.5511 0.0007 -0.2406 0.0073 0.2657 -0.0173 0.0597 0.3793 -0.1154 -0.5474 0.1873 0.1447 55. (0.00001) RY*( 8) C 5 s( 57.45%)p 0.11( 6.42%)d 0.63( 36.13%) 56. (0.00001) RY*( 9) C 5 s( 8.29%)p 0.79( 6.56%)d10.27( 85.15%) 57. (0.00001) RY*(10) C 5 s( 6.02%)p 0.35( 2.09%)d15.26( 91.89%) 58. (0.00335) RY*( 1) C 6 s( 0.32%)p99.99( 92.25%)d23.45( 7.43%) 0.0000 -0.0024 0.0561 -0.0037 -0.0142 -0.6556 0.0070 0.5901 -0.0140 -0.3795 0.1814 0.0907 -0.0308 0.0767 0.1623 59. (0.00310) RY*( 2) C 6 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 0.0152 0.6950 0.0121 0.5316 -0.0098 -0.3774 -0.1219 -0.1783 -0.0925 0.0463 0.1841 60. (0.00162) RY*( 3) C 6 s( 52.44%)p 0.87( 45.66%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0036 0.0233 -0.0316 0.3606 -0.0340 0.5691 -0.0633 -0.0199 0.0968 -0.0722 -0.0034 61. (0.00031) RY*( 4) C 6 s( 42.39%)p 1.17( 49.73%)d 0.19( 7.88%) 0.0000 0.0148 0.6265 0.1764 -0.0030 0.0154 0.0234 -0.4398 0.0232 -0.5501 0.0595 -0.0285 0.2104 -0.0369 0.1699 62. (0.00004) RY*( 5) C 6 s( 8.51%)p 0.38( 3.27%)d10.36( 88.21%) 63. (0.00002) RY*( 6) C 6 s( 0.24%)p16.62( 3.97%)d99.99( 95.79%) 64. (0.00002) RY*( 7) C 6 s( 0.50%)p 9.41( 4.74%)d99.99( 94.75%) 65. (0.00002) RY*( 8) C 6 s( 2.50%)p 0.38( 0.96%)d38.56( 96.54%) 66. (0.00002) RY*( 9) C 6 s( 0.64%)p 9.91( 6.38%)d99.99( 92.98%) 67. (0.00000) RY*(10) C 6 s( 92.41%)p 0.03( 2.52%)d 0.05( 5.07%) 68. (0.00124) RY*( 1) H 7 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0896 0.0562 0.1119 69. (0.00006) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 70. (0.00003) RY*( 3) H 7 s( 1.47%)p66.88( 98.53%) 71. (0.00001) RY*( 4) H 7 s( 0.73%)p99.99( 99.27%) 72. (0.00100) RY*( 1) H 8 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0162 -0.1284 -0.0241 73. (0.00008) RY*( 2) H 8 s( 0.18%)p99.99( 99.82%) 74. (0.00004) RY*( 3) H 8 s( 1.12%)p88.11( 98.88%) 75. (0.00001) RY*( 4) H 8 s( 0.49%)p99.99( 99.51%) 76. (0.00105) RY*( 1) H 9 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0440 0.0958 0.0246 77. (0.00007) RY*( 2) H 9 s( 1.13%)p87.15( 98.87%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 80. (0.00051) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0250 0.0228 0.0190 81. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00050) RY*( 1) H 11 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0187 0.0303 -0.0054 85. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.18%)p99.99( 99.82%) 88. (0.00303) RY*( 1) C 12 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0190 0.0006 0.0122 0.5523 0.0114 0.5524 0.0128 0.5356 -0.1625 0.0459 0.0888 -0.0442 0.2527 89. (0.00297) RY*( 2) C 12 s( 0.59%)p99.99( 89.70%)d16.46( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0152 0.7181 -0.0176 -0.6060 0.0024 -0.1169 -0.1023 0.1598 -0.1875 -0.1501 -0.0578 90. (0.00116) RY*( 3) C 12 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 -0.0168 0.1276 -0.0185 0.3339 0.0346 -0.4974 0.0434 -0.0889 -0.0821 0.0031 0.0604 91. (0.00027) RY*( 4) C 12 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0120 -0.2759 0.0156 -0.3548 -0.0279 0.6304 0.0425 -0.0639 -0.1391 -0.0389 0.0803 92. (0.00001) RY*( 5) C 12 s( 0.31%)p13.54( 4.18%)d99.99( 95.51%) 93. (0.00002) RY*( 6) C 12 s( 1.01%)p 3.19( 3.23%)d94.54( 95.76%) 94. (0.00002) RY*( 7) C 12 s( 3.78%)p 1.21( 4.57%)d24.27( 91.66%) 95. (0.00002) RY*( 8) C 12 s( 0.14%)p16.57( 2.30%)d99.99( 97.56%) 96. (0.00002) RY*( 9) C 12 s( 1.65%)p 3.79( 6.24%)d55.91( 92.11%) 97. (0.00000) RY*(10) C 12 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 98. (0.00058) RY*( 1) H 13 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0186 0.0486 -0.0158 99. (0.00006) RY*( 2) H 13 s( 0.10%)p99.99( 99.90%) 100. (0.00005) RY*( 3) H 13 s( 0.03%)p99.99( 99.97%) 101. (0.00000) RY*( 4) H 13 s( 0.22%)p99.99( 99.78%) 102. (0.00058) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0110 0.0015 -0.0445 103. (0.00006) RY*( 2) H 14 s( 0.02%)p99.99( 99.98%) 104. (0.00005) RY*( 3) H 14 s( 0.04%)p99.99( 99.96%) 105. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00055) RY*( 1) H 15 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 -0.0369 0.0365 -0.0006 107. (0.00005) RY*( 2) H 15 s( 0.02%)p99.99( 99.98%) 108. (0.00005) RY*( 3) H 15 s( 0.04%)p99.99( 99.96%) 109. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 110. (0.00128) RY*( 1) N 16 s( 52.83%)p 0.85( 44.91%)d 0.04( 2.26%) 0.0000 0.0011 0.7249 -0.0535 -0.0052 -0.4867 0.0042 0.0134 -0.0013 0.4605 -0.1054 -0.0654 -0.0604 -0.0277 -0.0527 111. (0.00087) RY*( 2) N 16 s( 19.01%)p 3.22( 61.23%)d 1.04( 19.75%) 0.0000 0.0004 0.4308 0.0677 -0.0022 0.3878 0.0044 0.5924 -0.0054 -0.3330 -0.1051 -0.1061 0.2107 -0.0458 -0.3588 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.70%)d15.68( 89.59%) 0.0000 0.0004 0.2372 0.0297 -0.0006 0.0475 0.0002 0.0868 -0.0042 -0.1928 -0.2583 0.5922 0.1255 0.3266 0.5967 113. (0.00065) RY*( 4) N 16 s( 0.84%)p 0.51( 0.43%)d99.99( 98.73%) 0.0000 0.0003 0.0879 0.0263 0.0066 -0.0348 0.0010 -0.0546 -0.0050 -0.0020 0.4858 0.6352 0.1565 -0.5378 -0.1849 114. (0.00058) RY*( 5) N 16 s( 7.93%)p 0.76( 6.04%)d10.84( 86.03%) 0.0000 0.0014 0.2785 0.0422 0.0031 0.1777 -0.0180 -0.1316 0.0027 -0.1056 0.4998 -0.4559 0.2399 -0.1615 0.5648 115. (0.00055) RY*( 6) N 16 s( 1.26%)p 4.26( 5.37%)d73.97( 93.36%) 0.0000 0.0005 0.1123 0.0027 0.0127 0.1718 0.0055 0.0827 0.0132 0.1305 0.5993 0.1222 -0.3540 0.6380 -0.1648 116. (0.00042) RY*( 7) N 16 s( 3.08%)p 2.02( 6.22%)d29.46( 90.70%) 0.0000 0.0007 0.1452 0.0984 -0.0139 0.1996 0.0000 0.0471 0.0123 -0.1408 -0.1041 0.0137 -0.8445 -0.3799 0.1961 117. (0.00029) RY*( 8) N 16 s( 9.01%)p 8.88( 80.05%)d 1.21( 10.94%) 0.0000 0.0019 0.2939 0.0613 0.0022 -0.1191 0.0060 -0.6477 0.0004 -0.6056 -0.0520 -0.0190 -0.0330 0.1472 -0.2891 118. (0.00020) RY*( 9) N 16 s( 2.54%)p35.24( 89.42%)d 3.17( 8.04%) 0.0000 0.0044 0.1590 0.0086 -0.0011 0.6984 0.0020 -0.4386 -0.0054 0.4627 -0.2283 0.0820 0.1077 -0.0204 -0.0977 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.01%)p29.70( 89.31%)d 2.55( 7.68%) 0.0000 -0.0007 0.1706 -0.0313 -0.0048 -0.5992 -0.0002 -0.3668 -0.0043 -0.6320 -0.1859 0.0351 0.0436 -0.0018 0.1978 121. (0.00125) RY*( 2) O 17 s( 8.33%)p10.48( 87.26%)d 0.53( 4.41%) 0.0000 -0.0045 0.2883 -0.0099 0.0098 0.6319 -0.0049 -0.6791 -0.0028 -0.1095 0.0550 -0.1101 0.0667 0.1087 0.1126 122. (0.00015) RY*( 3) O 17 s( 74.81%)p 0.26( 19.35%)d 0.08( 5.84%) 0.0000 0.0004 0.8609 0.0832 0.0045 -0.1743 -0.0089 0.0950 -0.0091 0.3923 -0.1192 0.0989 -0.1343 -0.1062 0.0714 123. (0.00006) RY*( 4) O 17 s( 5.12%)p16.56( 84.85%)d 1.96( 10.03%) 124. (0.00000) RY*( 5) O 17 s( 99.62%)p 0.00( 0.32%)d 0.00( 0.06%) 125. (0.00001) RY*( 6) O 17 s( 1.97%)p 1.79( 3.53%)d47.96( 94.50%) 126. (0.00001) RY*( 7) O 17 s( 0.71%)p 3.33( 2.37%)d99.99( 96.92%) 127. (0.00001) RY*( 8) O 17 s( 2.36%)p 1.90( 4.48%)d39.51( 93.16%) 128. (0.00001) RY*( 9) O 17 s( 0.32%)p 5.94( 1.90%)d99.99( 97.79%) 129. (0.00000) RY*(10) O 17 s( 3.75%)p 1.86( 6.97%)d23.82( 89.28%) 130. (0.00122) RY*( 1) H 18 s( 54.72%)p 0.83( 45.28%) 0.0078 0.7397 -0.6089 0.1508 -0.2437 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4660 0.6537 -0.3841 -0.4560 132. (0.00064) RY*( 3) H 18 s( 20.10%)p 3.98( 79.90%) 0.0038 0.4483 0.1490 -0.2167 0.8543 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.11( 96.31%) 134. (0.00477) BD*( 1) C 1 - H 2 ( 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 0.5296 0.0136 -0.6455 0.0222 0.1919 0.0010 0.0174 -0.0044 0.0068 0.0072 0.0094 ( 63.61%) -0.7976* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0170 0.0142 -0.0054 135. (0.00504) BD*( 1) C 1 - H 3 ( 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 0.0716 -0.0265 -0.5454 -0.0001 -0.6594 0.0052 -0.0046 -0.0054 0.0187 -0.0072 0.0092 ( 63.13%) -0.7945* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0026 0.0147 0.0174 136. (0.00664) BD*( 1) C 1 - H 4 ( 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 0.2519 0.0191 0.4072 0.0015 -0.7098 0.0162 -0.0033 0.0073 0.0151 0.0034 -0.0142 ( 63.67%) -0.7980* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0096 -0.0110 0.0176 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 -0.8042 -0.0339 -0.3443 -0.0155 -0.1537 -0.0064 -0.0242 -0.0110 -0.0046 -0.0234 0.0185 ( 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 0.7784 0.0019 0.3396 0.0004 0.1538 0.0006 -0.0106 -0.0055 -0.0021 -0.0106 0.0078 138. (0.02210) BD*( 1) C 5 - H 7 ( 37.08%) 0.6089* C 5 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5282 -0.0120 0.0000 -0.7369 0.0023 -0.3839 0.0368 -0.1690 -0.0026 -0.0189 -0.0057 -0.0064 -0.0091 0.0109 ( 62.92%) -0.7932* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0215 0.0077 0.0049 139. (0.01891) BD*( 1) C 5 - H 8 ( 37.67%) 0.6137* C 5 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5311 0.0173 -0.0002 0.0404 0.0238 -0.5127 0.0014 -0.6720 0.0195 0.0010 0.0003 0.0209 -0.0061 0.0129 ( 62.33%) -0.7895* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0044 0.0140 0.0184 140. (0.08994) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.6112 -0.0128 0.6286 0.0152 -0.1623 -0.0101 -0.0348 0.0117 -0.0095 -0.0026 -0.0183 ( 32.72%) -0.5720* N 16 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.5558 -0.0029 -0.6450 0.0033 0.2001 0.0001 -0.0143 0.0043 -0.0048 -0.0022 -0.0077 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.2800 0.0011 -0.4368 -0.0265 0.6988 0.0469 0.0158 -0.0238 -0.0329 -0.0061 0.0223 ( 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 0.2326 0.0056 0.3765 0.0064 -0.6932 -0.0025 0.0031 -0.0062 -0.0106 -0.0040 0.0249 142. (0.00645) BD*( 1) C 6 - H 9 ( 35.78%) 0.5982* C 6 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.2235 -0.0037 0.4516 -0.0238 -0.6899 -0.0070 -0.0061 0.0075 0.0179 0.0055 -0.0073 ( 64.22%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0049 -0.0100 0.0204 143. (0.00475) BD*( 1) C 6 - H 10 ( 36.70%) 0.6058* C 6 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.7751 0.0148 -0.3552 -0.0117 -0.0982 -0.0196 -0.0133 -0.0013 -0.0001 -0.0147 0.0117 ( 63.30%) -0.7956* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0188 0.0116 0.0063 144. (0.00457) BD*( 1) C 6 - H 11 ( 36.68%) 0.6056* C 6 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.5883 -0.0084 -0.5934 -0.0066 0.1893 -0.0239 0.0176 -0.0086 0.0082 -0.0013 0.0083 ( 63.32%) -0.7958* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0175 -0.0011 145. (0.01841) BD*( 1) C 6 - N 16 ( 66.41%) 0.8149* C 6 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0482 0.0008 -0.5613 -0.0227 -0.6894 -0.0302 -0.0025 -0.0028 0.0343 -0.0137 0.0163 ( 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 -0.0438 -0.0004 0.5475 0.0009 0.6662 0.0001 -0.0011 -0.0015 0.0149 -0.0065 0.0063 146. (0.00520) BD*( 1) C 12 - H 13 ( 36.53%) 0.6044* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.7857 0.0053 -0.2974 -0.0086 -0.1728 0.0246 -0.0108 -0.0104 -0.0037 -0.0143 0.0090 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0207 0.0100 0.0006 147. (0.00514) BD*( 1) C 12 - H 14 ( 36.65%) 0.6054* C 12 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0202 -0.0078 0.5624 -0.0229 0.6475 0.0112 0.0001 -0.0005 -0.0200 0.0101 -0.0049 ( 63.35%) -0.7959* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0018 -0.0114 -0.0199 148. (0.00456) BD*( 1) C 12 - H 15 ( 36.31%) 0.6025* C 12 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.5423 -0.0188 -0.6421 -0.0002 0.1672 0.0174 0.0191 -0.0035 0.0031 0.0011 0.0108 ( 63.69%) -0.7981* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0120 0.0181 -0.0076 149. (0.01703) BD*( 1) C 12 - N 16 ( 65.93%) 0.8120* C 12 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4575 -0.0232 0.0025 -0.2944 -0.0141 -0.4256 -0.0162 0.7206 0.0305 0.0108 -0.0188 -0.0274 -0.0042 0.0195 ( 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 0.2877 -0.0008 0.4105 0.0022 -0.7014 -0.0014 0.0047 -0.0083 -0.0125 -0.0019 0.0092 150. (0.00586) BD*( 1) O 17 - H 18 ( 23.73%) 0.4872* O 17 s( 22.11%)p 3.52( 77.82%)d 0.00( 0.07%) -0.0002 0.4699 -0.0156 0.0014 -0.3631 -0.0118 -0.7863 -0.0228 -0.1643 0.0223 0.0128 0.0087 0.0203 -0.0092 0.0016 ( 76.27%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0176 0.0441 0.0054 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 ======================================================================================== 5. BD ( 1) C 5 - H 7 80.2 28.2 78.1 25.3 3.6 -- -- -- 6. BD ( 1) C 5 - H 8 144.9 276.6 141.7 277.2 3.2 -- -- -- 7. BD ( 1) C 5 - N 16 103.0 131.5 100.9 134.1 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 34.5 238.9 36.0 239.0 1.4 147.0 58.1 1.6 17. BD ( 1) O 17 - H 18 102.8 245.7 99.0 245.1 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 17.8 62.5 -- -- -- -- 25. LP ( 2) O 17 -- -- 91.7 153.8 -- -- -- -- 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 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 6 - N 16 2.66 0.78 0.041 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.76 0.78 0.042 4. BD ( 1) C 1 - N 16 / 50. RY*( 3) C 5 1.13 1.69 0.039 4. BD ( 1) C 1 - N 16 / 59. RY*( 2) C 6 0.93 1.59 0.034 4. BD ( 1) C 1 - N 16 / 88. RY*( 1) C 12 1.06 1.61 0.037 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 7 0.64 1.18 0.025 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 6 - H 10 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 6 - N 16 0.67 0.98 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 12 - H 13 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.65 0.98 0.023 5. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.58 0.79 0.040 5. BD ( 1) C 5 - H 7 /150. BD*( 1) O 17 - H 18 2.21 1.01 0.042 6. BD ( 1) C 5 - H 8 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 5 - H 8 /145. BD*( 1) C 6 - N 16 2.32 0.80 0.039 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 / 58. RY*( 1) C 6 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.54 1.80 0.028 7. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 7. BD ( 1) C 5 - N 16 /144. BD*( 1) C 6 - H 11 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 6 - N 16 0.57 0.95 0.021 7. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.18 1.16 0.033 8. BD ( 1) C 5 - O 17 /149. BD*( 1) C 12 - N 16 0.97 1.14 0.030 9. BD ( 1) C 6 - H 9 /149. BD*( 1) C 12 - N 16 2.75 0.77 0.041 10. BD ( 1) C 6 - H 10 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 11. BD ( 1) C 6 - H 11 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 12. BD ( 1) C 6 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 12. BD ( 1) C 6 - N 16 / 48. RY*( 1) C 5 0.77 1.78 0.033 12. BD ( 1) C 6 - N 16 / 88. RY*( 1) C 12 0.86 1.60 0.033 12. BD ( 1) C 6 - N 16 /135. BD*( 1) C 1 - H 3 1.15 1.17 0.033 12. BD ( 1) C 6 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 12. BD ( 1) C 6 - N 16 /139. BD*( 1) C 5 - H 8 0.77 1.16 0.027 12. BD ( 1) C 6 - N 16 /147. BD*( 1) C 12 - H 14 1.14 1.18 0.033 12. BD ( 1) C 6 - N 16 /149. BD*( 1) C 12 - N 16 0.66 0.97 0.023 13. BD ( 1) C 12 - H 13 /137. BD*( 1) C 1 - N 16 2.73 0.78 0.041 14. BD ( 1) C 12 - H 14 /145. BD*( 1) C 6 - N 16 2.69 0.78 0.041 15. BD ( 1) C 12 - H 15 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 16. BD ( 1) C 12 - N 16 / 59. RY*( 2) C 6 1.00 1.59 0.036 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.09 1.19 0.032 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 16. BD ( 1) C 12 - N 16 /142. BD*( 1) C 6 - H 9 1.01 1.21 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 6 - N 16 0.68 0.98 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.95 1.79 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.87 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 7 1.85 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 8 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.52 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.54 10.76 0.068 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.51 10.76 0.066 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.57 10.79 0.070 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 6 / 76. RY*( 1) H 9 0.61 10.80 0.073 20. CR ( 1) C 6 / 80. RY*( 1) H 10 0.52 10.76 0.067 20. CR ( 1) C 6 / 84. RY*( 1) H 11 0.52 10.76 0.067 20. CR ( 1) C 6 /117. RY*( 8) N 16 0.78 11.24 0.084 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.53 10.77 0.068 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 0.54 10.76 0.068 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 60. RY*( 3) C 6 0.85 15.33 0.102 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.78 15.38 0.098 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.098 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.88 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.67 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.70 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 7 1.20 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 8 3.97 1.02 0.057 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.70 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.50 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.038 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 /138. BD*( 1) C 5 - H 7 2.99 0.77 0.044 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 8 0.82 0.75 0.023 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.93 0.51 0.088 25. LP ( 2) O 17 /149. BD*( 1) C 12 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99046 -0.70830 140(v) 2. BD ( 1) C 1 - H 3 1.99111 -0.71041 145(v) 3. BD ( 1) C 1 - H 4 1.99098 -0.70872 149(v) 4. BD ( 1) C 1 - N 16 1.98524 -0.90697 50(v),146(v),88(v),143(v) 59(v),145(g),149(g),138(v) 5. BD ( 1) C 5 - H 7 1.98443 -0.71934 137(v),150(v),120(v) 6. BD ( 1) C 5 - H 8 1.99024 -0.73186 145(v),120(v) 7. BD ( 1) C 5 - N 16 1.98195 -0.87676 89(v),134(v),58(v),144(v) 148(v),26(v),145(g),137(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06954 149(v) 9. BD ( 1) C 6 - H 9 1.99057 -0.69940 149(v) 10. BD ( 1) C 6 - H 10 1.99083 -0.70256 137(v) 11. BD ( 1) C 6 - H 11 1.99048 -0.70345 140(v) 12. BD ( 1) C 6 - N 16 1.98443 -0.89989 135(v),147(v),27(v),88(v) 48(v),139(v),137(g),149(g) 13. BD ( 1) C 12 - H 13 1.99061 -0.71000 137(v) 14. BD ( 1) C 12 - H 14 1.99084 -0.71067 145(v) 15. BD ( 1) C 12 - H 15 1.99029 -0.70907 140(v) 16. BD ( 1) C 12 - N 16 1.98455 -0.90889 141(v),136(v),142(v),59(v) 27(v),137(g),145(g) 17. BD ( 1) O 17 - H 18 1.98888 -0.90667 138(v),48(v),49(v),139(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28729 44(v),36(v),40(v) 19. CR ( 1) C 5 1.99939 -10.36050 118(v),150(v),141(g) 20. CR ( 1) C 6 1.99946 -10.28091 117(v),76(v),84(v),80(v) 21. CR ( 1) C 12 1.99946 -10.28937 106(v),98(v),102(v) 22. CR ( 1) N 16 1.99949 -14.46991 28(v),60(v),90(v) 23. CR ( 1) O 17 1.99981 -19.16072 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97913 -0.76063 139(v),138(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90257 -0.48931 140(v),138(v),131(v),130(v) 53(v),139(v),48(v),49(v) 149(r) 26. RY*( 1) C 1 0.00365 0.63252 27. RY*( 2) C 1 0.00305 0.69549 28. RY*( 3) C 1 0.00152 0.84233 29. RY*( 4) C 1 0.00035 0.93844 30. RY*( 5) C 1 0.00005 2.03107 31. RY*( 6) C 1 0.00002 1.89495 32. RY*( 7) C 1 0.00002 2.12744 33. RY*( 8) C 1 0.00001 2.19641 34. RY*( 9) C 1 0.00000 3.74729 35. RY*( 10) C 1 0.00001 2.10167 36. RY*( 1) H 2 0.00050 0.47118 37. RY*( 2) H 2 0.00006 2.17726 38. RY*( 3) H 2 0.00005 2.16422 39. RY*( 4) H 2 0.00000 2.77517 40. RY*( 1) H 3 0.00053 0.47124 41. RY*( 2) H 3 0.00005 2.15018 42. RY*( 3) H 3 0.00006 2.16830 43. RY*( 4) H 3 0.00001 2.78000 44. RY*( 1) H 4 0.00141 0.50205 45. RY*( 2) H 4 0.00006 2.17461 46. RY*( 3) H 4 0.00005 2.17060 47. RY*( 4) H 4 0.00000 2.75914 48. RY*( 1) C 5 0.00540 0.87850 49. RY*( 2) C 5 0.00513 1.01441 50. RY*( 3) C 5 0.00280 0.78215 51. RY*( 4) C 5 0.00163 1.69184 52. RY*( 5) C 5 0.00103 1.61731 53. RY*( 6) C 5 0.00064 1.34781 54. RY*( 7) C 5 0.00011 2.44881 55. RY*( 8) C 5 0.00001 3.06845 56. RY*( 9) C 5 0.00001 2.07512 57. RY*( 10) C 5 0.00001 2.11579 58. RY*( 1) C 6 0.00335 0.66771 59. RY*( 2) C 6 0.00310 0.68274 60. RY*( 3) C 6 0.00162 0.86329 61. RY*( 4) C 6 0.00031 0.96020 62. RY*( 5) C 6 0.00004 2.12490 63. RY*( 6) C 6 0.00002 1.91442 64. RY*( 7) C 6 0.00002 2.14676 65. RY*( 8) C 6 0.00002 2.03572 66. RY*( 9) C 6 0.00002 2.09073 67. RY*( 10) C 6 0.00000 3.79695 68. RY*( 1) H 7 0.00124 0.49074 69. RY*( 2) H 7 0.00006 2.17430 70. RY*( 3) H 7 0.00003 2.26175 71. RY*( 4) H 7 0.00001 2.75054 72. RY*( 1) H 8 0.00100 0.47100 73. RY*( 2) H 8 0.00008 2.13096 74. RY*( 3) H 8 0.00004 2.26094 75. RY*( 4) H 8 0.00001 2.76416 76. RY*( 1) H 9 0.00105 0.52371 77. RY*( 2) H 9 0.00007 2.19411 78. RY*( 3) H 9 0.00005 2.18583 79. RY*( 4) H 9 0.00001 2.75640 80. RY*( 1) H 10 0.00051 0.48206 81. RY*( 2) H 10 0.00006 2.17457 82. RY*( 3) H 10 0.00005 2.17280 83. RY*( 4) H 10 0.00000 2.78151 84. RY*( 1) H 11 0.00050 0.47668 85. RY*( 2) H 11 0.00006 2.17053 86. RY*( 3) H 11 0.00005 2.16665 87. RY*( 4) H 11 0.00000 2.78925 88. RY*( 1) C 12 0.00303 0.69882 89. RY*( 2) C 12 0.00297 0.69429 90. RY*( 3) C 12 0.00116 0.91437 91. RY*( 4) C 12 0.00027 0.85741 92. RY*( 5) C 12 0.00001 2.13788 93. RY*( 6) C 12 0.00002 1.90391 94. RY*( 7) C 12 0.00002 2.13735 95. RY*( 8) C 12 0.00002 2.01158 96. RY*( 9) C 12 0.00002 1.99105 97. RY*( 10) C 12 0.00000 3.86113 98. RY*( 1) H 13 0.00058 0.47822 99. RY*( 2) H 13 0.00006 2.17192 100. RY*( 3) H 13 0.00005 2.16515 101. RY*( 4) H 13 0.00000 2.76834 102. RY*( 1) H 14 0.00058 0.47414 103. RY*( 2) H 14 0.00006 2.16836 104. RY*( 3) H 14 0.00005 2.16857 105. RY*( 4) H 14 0.00000 2.76851 106. RY*( 1) H 15 0.00055 0.46952 107. RY*( 2) H 15 0.00005 2.17329 108. RY*( 3) H 15 0.00005 2.17100 109. RY*( 4) H 15 0.00000 2.77379 110. RY*( 1) N 16 0.00128 1.23624 111. RY*( 2) N 16 0.00087 1.22393 112. RY*( 3) N 16 0.00068 1.71521 113. RY*( 4) N 16 0.00065 1.77940 114. RY*( 5) N 16 0.00058 2.04147 115. RY*( 6) N 16 0.00055 2.11044 116. RY*( 7) N 16 0.00042 1.94785 117. RY*( 8) N 16 0.00029 0.96221 118. RY*( 9) N 16 0.00020 0.84676 119. RY*( 10) N 16 0.00001 3.81427 120. RY*( 1) O 17 0.00185 1.01038 121. RY*( 2) O 17 0.00125 0.92624 122. RY*( 3) O 17 0.00015 1.39460 123. RY*( 4) O 17 0.00006 1.01368 124. RY*( 5) O 17 0.00000 3.53969 125. RY*( 6) O 17 0.00001 2.11782 126. RY*( 7) O 17 0.00001 1.91176 127. RY*( 8) O 17 0.00001 2.20225 128. RY*( 9) O 17 0.00001 1.98136 129. RY*( 10) O 17 0.00000 1.98084 130. RY*( 1) H 18 0.00122 1.28038 131. RY*( 2) H 18 0.00081 1.83517 132. RY*( 3) H 18 0.00064 1.84075 133. RY*( 4) H 18 0.00001 2.71612 134. BD*( 1) C 1 - H 2 0.00477 0.28052 135. BD*( 1) C 1 - H 3 0.00504 0.27350 136. BD*( 1) C 1 - H 4 0.00664 0.28335 137. BD*( 1) C 1 - N 16 0.01906 0.07150 138. BD*( 1) C 5 - H 7 0.02210 0.27798 139. BD*( 1) C 5 - H 8 0.01891 0.26430 140. BD*( 1) C 5 - N 16 0.08994 0.01915 141. BD*( 1) C 5 - O 17 0.00724 0.14636 142. BD*( 1) C 6 - H 9 0.00645 0.29790 143. BD*( 1) C 6 - H 10 0.00475 0.28338 144. BD*( 1) C 6 - H 11 0.00457 0.28450 145. BD*( 1) C 6 - N 16 0.01841 0.07064 146. BD*( 1) C 12 - H 13 0.00520 0.27742 147. BD*( 1) C 12 - H 14 0.00514 0.27584 148. BD*( 1) C 12 - H 15 0.00456 0.28032 149. BD*( 1) C 12 - N 16 0.01703 0.07156 150. BD*( 1) O 17 - H 18 0.00586 0.28907 ------------------------------- Total Lewis 49.69161 ( 99.3832%) Valence non-Lewis 0.24566 ( 0.4913%) Rydberg non-Lewis 0.06273 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-104|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|TEW1 11|19-Nov-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connec tivity int=ultrafine scf=conver=9||[N(CH3)3]+ optimization||1,1|C,0,-3 .09781091,0.18174866,1.41656798|H,0,-3.78833215,0.98864815,1.17099756| H,0,-3.02928691,-0.51226677,0.57726327|H,0,-3.43582603,-0.33457196,2.3 1380001|C,0,-0.73620923,-0.36567858,2.03150533|C,0,-1.81667389,1.72250 581,2.84806156|H,0,0.21297781,0.14319966,2.21715084|H,0,-0.66392516,-0 .99015676,1.13601549|H,0,-2.09659253,1.1590797,3.73661333|H,0,-0.83896 51,2.18403001,2.99078228|H,0,-2.56131406,2.48667477,2.62502843|C,0,-1. 23592553,1.48510067,0.45875819|H,0,-0.23735021,1.87577967,0.65822607|H ,0,-1.20502856,0.78826732,-0.37986507|H,0,-1.91339225,2.30791375,0.229 60929|N,0,-1.73795574,0.76801377,1.68164249|O,0,-1.13839719,-1.0318274 8,3.16355577|H,0,-1.52665632,-1.89083639,2.94912708||Version=EM64W-G09 RevD.01|HF=-289.3947076|RMSD=3.875e-010|Dipole=-0.2602052,0.063405,-0. 7958363|Quadrupole=3.7721662,-2.2028008,-1.5693654,-2.6074089,-10.5252 324,2.5132812|PG=C01 [X(C4H12N1O1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:15:44 2013.