Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 456. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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 N 0.40009 0.00967 -0.0022 C 0.40109 1.50916 0.11867 H -0.45635 1.90335 -0.42471 H 0.34512 1.78176 1.17383 H 1.32369 1.89745 -0.3129 C 0.46518 -0.38089 -1.45857 H 0.52424 -1.46758 -1.52844 H -0.43712 -0.02371 -1.95215 H 1.3525 0.07056 -1.90249 C 1.57092 -0.5704 0.74219 H 1.52197 -0.26147 1.78718 H 1.53623 -1.65821 0.67109 H 2.49274 -0.20197 0.29163 C -0.90507 -0.56622 0.61095 H -0.82895 -1.64767 0.47308 H -0.87352 -0.31566 1.67556 O -2.00465 -0.08676 -0.05832 H -2.45677 0.59954 0.45079 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400089 0.009673 -0.002196 2 6 0 0.401093 1.509161 0.118671 3 1 0 -0.456349 1.903352 -0.424708 4 1 0 0.345121 1.781757 1.173833 5 1 0 1.323690 1.897453 -0.312899 6 6 0 0.465181 -0.380888 -1.458569 7 1 0 0.524241 -1.467582 -1.528437 8 1 0 -0.437116 -0.023709 -1.952146 9 1 0 1.352504 0.070559 -1.902493 10 6 0 1.570923 -0.570396 0.742194 11 1 0 1.521974 -0.261473 1.787175 12 1 0 1.536228 -1.658211 0.671094 13 1 0 2.492741 -0.201966 0.291634 14 6 0 -0.905066 -0.566216 0.610949 15 1 0 -0.828946 -1.647665 0.473078 16 1 0 -0.873520 -0.315657 1.675564 17 8 0 -2.004651 -0.086760 -0.058323 18 1 0 -2.456773 0.599540 0.450794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504352 0.000000 3 H 2.120854 1.088969 0.000000 4 H 2.127521 1.091242 1.792337 0.000000 5 H 2.124450 1.090050 1.783557 1.783635 0.000000 6 C 1.509237 2.462535 2.671299 3.408957 2.690806 7 H 2.127700 3.404281 3.680078 4.229959 3.666076 8 H 2.122341 2.709348 2.459065 3.693690 3.078706 9 H 2.126483 2.657040 2.968994 3.661530 2.421814 10 C 1.503811 2.466139 3.404544 2.687290 2.695297 11 H 2.129318 2.678698 3.673235 2.436383 3.018375 12 H 2.127432 3.409684 4.225621 3.674896 3.695424 13 H 2.123751 2.707926 3.693595 3.053802 2.477842 14 C 1.552747 2.501115 2.715271 2.718967 3.448262 15 H 2.117353 3.406487 3.681653 3.691941 4.221311 16 H 2.131384 2.716342 3.083695 2.477088 3.698591 17 O 2.407327 2.892386 2.547945 3.245149 3.883267 18 H 2.952085 3.017468 2.543251 3.125865 4.069362 6 7 8 9 10 6 C 0.000000 7 H 1.090538 0.000000 8 H 1.088731 1.785639 0.000000 9 H 1.090053 1.786565 1.792789 0.000000 10 C 2.470210 2.656360 3.404490 2.730000 0.000000 11 H 3.415542 3.666531 4.228130 3.708452 1.090786 12 H 2.704470 2.428661 3.667025 3.105761 1.090688 13 H 2.684441 2.964698 3.694643 2.487690 1.090180 14 C 2.488941 2.726234 2.661343 3.437949 2.479469 15 H 2.647782 2.422727 2.944907 3.654361 2.644296 16 H 3.408690 3.680528 3.665510 4.231647 2.628949 17 O 2.854342 3.234687 2.459209 3.833563 3.695871 18 H 3.625565 4.132408 3.200246 4.508700 4.204283 11 12 13 14 15 11 H 0.000000 12 H 1.787937 0.000000 13 H 1.783977 1.783131 0.000000 14 C 2.714203 2.675068 3.432161 0.000000 15 H 3.029060 2.373472 3.627199 1.092856 0.000000 16 H 2.398705 2.935694 3.641415 1.094157 1.795050 17 O 3.984153 3.941996 4.512458 1.373641 2.025116 18 H 4.284587 4.592388 5.016516 1.947417 2.774932 16 17 18 16 H 0.000000 17 O 2.082838 0.000000 18 H 2.200985 0.966759 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400089 0.009673 0.002196 2 6 0 -0.401093 1.509161 -0.118671 3 1 0 0.456350 1.903352 0.424708 4 1 0 -0.345120 1.781757 -1.173833 5 1 0 -1.323689 1.897454 0.312899 6 6 0 -0.465181 -0.380888 1.458569 7 1 0 -0.524242 -1.467582 1.528437 8 1 0 0.437116 -0.023709 1.952146 9 1 0 -1.352504 0.070560 1.902493 10 6 0 -1.570923 -0.570395 -0.742194 11 1 0 -1.521974 -0.261472 -1.787175 12 1 0 -1.536229 -1.658210 -0.671094 13 1 0 -2.492741 -0.201965 -0.291634 14 6 0 0.905066 -0.566216 -0.610949 15 1 0 0.828945 -1.647665 -0.473078 16 1 0 0.873520 -0.315657 -1.675564 17 8 0 2.004651 -0.086761 0.058323 18 1 0 2.456773 0.599539 -0.450794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528468 2.6803039 2.6737211 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051439830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394712169 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54789 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66460 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63728 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX 0.00005 -0.00011 0.00004 -0.00001 0.00000 4 2PY 0.00005 0.00003 -0.00001 -0.00001 0.00001 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX -0.00021 0.00009 0.00098 -0.00039 -0.00011 8 3PY -0.00044 0.00002 -0.00056 -0.00026 0.00061 9 3PZ 0.00002 0.00005 -0.00052 -0.00029 0.00005 10 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 11 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00042 12 4ZZ 0.00002 -0.00836 -0.00011 -0.00009 0.00004 13 4XY -0.00001 0.00000 0.00010 -0.00016 0.00000 14 4XZ 0.00001 0.00000 0.00011 -0.00020 0.00000 15 4YZ -0.00001 0.00000 -0.00003 -0.00010 0.00004 16 2 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 17 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 18 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 19 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 20 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 21 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 22 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 23 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 24 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 25 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 26 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 27 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 28 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 29 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 30 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 31 3 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 32 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 33 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 34 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 35 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 36 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 37 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 38 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 39 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 40 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 41 5 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 42 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 43 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 44 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 45 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 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 0.00005 0.00001 -0.00013 0.00010 0.00000 49 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 50 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 51 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 52 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 53 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 54 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 55 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 56 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 57 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 58 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 59 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 60 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 61 7 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 62 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 63 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 64 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 65 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 66 8 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 67 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 68 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 69 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 70 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 71 9 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 72 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 73 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 74 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 75 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 76 10 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 77 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 78 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 79 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 80 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 81 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 82 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 83 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 84 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 85 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 86 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 87 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 88 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 89 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 90 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 91 11 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 92 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 93 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 94 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 95 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 96 12 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 97 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 98 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 99 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 100 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 101 13 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 102 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 103 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 104 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 105 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 106 14 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 107 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 108 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 109 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 110 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 111 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 112 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 113 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 114 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 115 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 116 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 117 4ZZ 0.00008 0.00005 -0.00860 -0.00015 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0.00218 -0.00094 0.00464 140 4XX 0.00188 -0.00038 0.00036 0.00083 -0.00003 141 4YY 0.00032 -0.00084 -0.00030 0.00033 -0.00011 142 4ZZ 0.00085 0.00292 0.00048 -0.00034 0.00031 143 4XY 0.00001 0.00001 0.00047 0.00002 0.00008 144 4XZ 0.00062 0.00002 0.00020 0.00003 -0.00004 145 4YZ 0.00003 0.00012 0.00014 0.00001 0.00007 146 18 H 1S -0.00375 -0.00322 -0.00091 -0.00028 0.00008 147 2S -0.00082 -0.00345 -0.00316 -0.00003 -0.00005 148 3PX 0.00006 -0.00009 0.00028 0.00000 0.00000 149 3PY -0.00026 0.00023 -0.00001 -0.00002 0.00003 150 3PZ 0.00002 0.00006 0.00001 -0.00004 0.00000 116 117 118 119 120 116 4YY 0.00243 117 4ZZ -0.00016 0.00230 118 4XY 0.00000 0.00000 0.00193 119 4XZ 0.00000 0.00000 0.00000 0.00221 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 121 15 H 1S 0.00588 -0.00127 0.00016 0.00001 0.00023 122 2S 0.00566 -0.00264 0.00005 0.00000 0.00002 123 3PX -0.00001 0.00000 -0.00004 0.00001 0.00000 124 3PY 0.00007 -0.00006 0.00001 0.00000 0.00001 125 3PZ -0.00001 -0.00001 0.00000 0.00000 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0.00000 146 18 H 1S 0.00013 -0.00004 0.00016 -0.00003 0.00000 147 2S 0.00079 -0.00055 0.00012 -0.00005 -0.00001 148 3PX 0.00001 0.00000 0.00003 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 121 122 123 124 125 121 15 H 1S 0.22081 122 2S 0.09712 0.11483 123 3PX 0.00000 0.00000 0.00005 124 3PY 0.00000 0.00000 0.00000 0.00050 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 126 16 H 1S -0.00050 -0.00637 0.00000 0.00002 0.00006 127 2S -0.00751 -0.01952 0.00000 -0.00008 0.00021 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00007 0.00022 0.00000 0.00000 0.00000 130 3PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00217 0.00000 0.00000 0.00000 133 2PX 0.00001 0.00069 0.00000 0.00000 0.00000 134 2PY -0.00028 -0.00543 0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 136 3S -0.00254 -0.01086 0.00003 -0.00004 0.00001 137 3PX 0.00105 0.00518 0.00002 0.00007 0.00001 138 3PY -0.00584 -0.02012 0.00011 -0.00002 0.00001 139 3PZ 0.00022 0.00098 0.00002 0.00003 -0.00002 140 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 141 4YY 0.00011 0.00076 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 143 4XY 0.00009 0.00009 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00001 -0.00009 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00080 0.00000 0.00000 0.00000 147 2S 0.00063 0.00401 -0.00001 0.00001 0.00000 148 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.22110 127 2S 0.10260 0.12930 128 3PX 0.00000 0.00000 0.00008 129 3PY 0.00000 0.00000 0.00000 0.00013 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 131 17 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 132 2S -0.00001 0.00099 0.00000 0.00000 0.00000 133 2PX -0.00004 -0.00112 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 135 2PZ -0.00025 -0.00573 0.00001 0.00000 0.00000 136 3S 0.00072 0.01224 -0.00003 0.00000 0.00000 137 3PX -0.00079 -0.00344 0.00004 0.00000 0.00003 138 3PY 0.00013 0.00072 0.00000 -0.00002 0.00001 139 3PZ -0.00600 -0.02197 0.00015 0.00001 0.00001 140 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 141 4YY -0.00001 -0.00023 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00044 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00005 -0.00001 0.00000 0.00000 0.00001 145 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 146 18 H 1S -0.00007 -0.00255 0.00000 0.00000 0.00000 147 2S -0.00148 -0.00694 0.00000 -0.00001 -0.00002 148 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49913 133 2PX 0.00000 0.00000 0.62609 134 2PY 0.00000 0.00000 0.00000 0.69502 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70716 136 3S -0.03921 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18638 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21791 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22757 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00381 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00629 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.01818 0.04575 0.02692 147 2S 0.00037 -0.00623 0.00451 0.01265 0.00732 148 3PX -0.00010 0.00122 0.00027 0.00318 0.00113 149 3PY -0.00028 0.00370 0.00288 -0.00035 0.00324 150 3PZ -0.00018 0.00233 0.00087 0.00303 -0.00005 136 137 138 139 140 136 3S 0.71555 137 3PX 0.00000 0.23315 138 3PY 0.00000 0.00000 0.28079 139 3PZ 0.00000 0.00000 0.00000 0.29367 140 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00540 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01750 0.00000 0.00000 0.00000 -0.00011 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01752 0.01396 0.04774 0.03430 -0.00158 147 2S -0.03457 0.00549 0.02243 0.01554 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00046 -0.00001 149 3PY 0.00240 0.00129 0.00034 0.00154 -0.00013 150 3PZ 0.00239 0.00013 0.00127 0.00118 -0.00004 141 142 143 144 145 141 4YY 0.00065 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00145 0.00221 0.00013 0.00038 0.00302 147 2S 0.00148 0.00206 0.00000 0.00005 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04941 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78157 3 2PX 0.82651 4 2PY 0.81907 5 2PZ 0.82318 6 3S 0.89037 7 3PX 0.41246 8 3PY 0.41520 9 3PZ 0.42259 10 4XX -0.00364 11 4YY -0.00226 12 4ZZ -0.00287 13 4XY 0.00954 14 4XZ 0.01029 15 4YZ 0.00914 16 2 C 1S 1.99207 17 2S 0.69351 18 2PX 0.76700 19 2PY 0.56685 20 2PZ 0.76082 21 3S 0.60597 22 3PX 0.36040 23 3PY 0.11928 24 3PZ 0.34302 25 4XX -0.00845 26 4YY -0.00104 27 4ZZ -0.00780 28 4XY 0.00620 29 4XZ 0.00561 30 4YZ 0.00516 31 3 H 1S 0.52467 32 2S 0.28120 33 3PX 0.00588 34 3PY 0.00248 35 3PZ 0.00368 36 4 H 1S 0.52685 37 2S 0.29059 38 3PX 0.00232 39 3PY 0.00205 40 3PZ 0.00746 41 5 H 1S 0.52475 42 2S 0.27898 43 3PX 0.00624 44 3PY 0.00250 45 3PZ 0.00313 46 6 C 1S 1.99208 47 2S 0.69437 48 2PX 0.77103 49 2PY 0.74968 50 2PZ 0.57220 51 3S 0.60792 52 3PX 0.35290 53 3PY 0.33197 54 3PZ 0.13133 55 4XX -0.00828 56 4YY -0.00689 57 4ZZ -0.00266 58 4XY 0.00425 59 4XZ 0.00745 60 4YZ 0.00546 61 7 H 1S 0.52651 62 2S 0.28606 63 3PX 0.00235 64 3PY 0.00799 65 3PZ 0.00154 66 8 H 1S 0.52186 67 2S 0.26506 68 3PX 0.00658 69 3PY 0.00267 70 3PZ 0.00296 71 9 H 1S 0.52614 72 2S 0.28513 73 3PX 0.00597 74 3PY 0.00305 75 3PZ 0.00285 76 10 C 1S 1.99207 77 2S 0.69367 78 2PX 0.64386 79 2PY 0.73559 80 2PZ 0.71564 81 3S 0.60572 82 3PX 0.20786 83 3PY 0.31519 84 3PZ 0.29033 85 4XX -0.00577 86 4YY -0.00675 87 4ZZ -0.00742 88 4XY 0.00633 89 4XZ 0.00900 90 4YZ 0.00425 91 11 H 1S 0.52618 92 2S 0.28457 93 3PX 0.00175 94 3PY 0.00247 95 3PZ 0.00767 96 12 H 1S 0.52562 97 2S 0.28174 98 3PX 0.00177 99 3PY 0.00810 100 3PZ 0.00205 101 13 H 1S 0.52452 102 2S 0.27957 103 3PX 0.00647 104 3PY 0.00264 105 3PZ 0.00280 106 14 C 1S 1.99218 107 2S 0.70328 108 2PX 0.56217 109 2PY 0.73509 110 2PZ 0.71035 111 3S 0.48661 112 3PX 0.09297 113 3PY 0.28116 114 3PZ 0.21855 115 4XX 0.00598 116 4YY -0.00311 117 4ZZ -0.00249 118 4XY 0.01438 119 4XZ 0.01649 120 4YZ 0.00625 121 15 H 1S 0.53482 122 2S 0.27940 123 3PX 0.00105 124 3PY 0.00820 125 3PZ 0.00182 126 16 H 1S 0.53552 127 2S 0.29272 128 3PX 0.00128 129 3PY 0.00209 130 3PZ 0.00806 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92165 134 2PY 0.99818 135 2PZ 1.01383 136 3S 0.97696 137 3PX 0.50596 138 3PY 0.57495 139 3PZ 0.60562 140 4XX 0.00322 141 4YY -0.00688 142 4ZZ -0.00988 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00592 146 18 H 1S 0.48413 147 2S 0.12164 148 3PX 0.01145 149 3PY 0.01635 150 3PZ 0.01202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962833 0.225065 -0.032507 -0.030475 -0.028514 0.234240 2 C 0.225065 4.942840 0.386635 0.387537 0.392158 -0.046625 3 H -0.032507 0.386635 0.498280 -0.023881 -0.021882 -0.002800 4 H -0.030475 0.387537 -0.023881 0.514752 -0.023185 0.003937 5 H -0.028514 0.392158 -0.021882 -0.023185 0.493676 -0.003366 6 C 0.234240 -0.046625 -0.002800 0.003937 -0.003366 4.938313 7 H -0.030271 0.003875 0.000042 -0.000202 0.000018 0.389066 8 H -0.028624 -0.003007 0.003212 0.000014 -0.000307 0.389125 9 H -0.029294 -0.003239 -0.000539 0.000049 0.003396 0.391119 10 C 0.232378 -0.042115 0.004100 -0.003162 -0.002642 -0.043566 11 H -0.029722 -0.003090 0.000036 0.003267 -0.000388 0.003940 12 H -0.029921 0.004072 -0.000187 0.000004 0.000011 -0.003422 13 H -0.027541 -0.003454 -0.000054 -0.000342 0.002948 -0.002436 14 C 0.165876 -0.033152 -0.003737 -0.002092 0.003679 -0.039808 15 H -0.048967 0.004593 0.000225 -0.000034 -0.000144 -0.004801 16 H -0.039508 -0.005391 0.000187 0.003612 -0.000040 0.004341 17 O -0.062582 -0.000084 0.010586 -0.000482 0.000204 -0.004473 18 H 0.000484 0.001971 0.000198 -0.000044 -0.000018 0.000025 7 8 9 10 11 12 1 N -0.030271 -0.028624 -0.029294 0.232378 -0.029722 -0.029921 2 C 0.003875 -0.003007 -0.003239 -0.042115 -0.003090 0.004072 3 H 0.000042 0.003212 -0.000539 0.004100 0.000036 -0.000187 4 H -0.000202 0.000014 0.000049 -0.003162 0.003267 0.000004 5 H 0.000018 -0.000307 0.003396 -0.002642 -0.000388 0.000011 6 C 0.389066 0.389125 0.391119 -0.043566 0.003940 -0.003422 7 H 0.506172 -0.021555 -0.024009 -0.002716 0.000042 0.003255 8 H -0.021555 0.473994 -0.022300 0.003707 -0.000182 0.000017 9 H -0.024009 -0.022300 0.505064 -0.003289 -0.000009 -0.000320 10 C -0.002716 0.003707 -0.003289 4.920459 0.389135 0.389732 11 H 0.000042 -0.000182 -0.000009 0.389135 0.506251 -0.023640 12 H 0.003255 0.000017 -0.000320 0.389732 -0.023640 0.501417 13 H -0.000519 0.000007 0.003097 0.391296 -0.023206 -0.023139 14 C -0.002218 -0.005795 0.003543 -0.035589 -0.003344 -0.002556 15 H 0.003717 -0.000241 -0.000042 -0.000502 -0.000398 0.004629 16 H -0.000023 0.000336 -0.000158 0.000323 0.003942 -0.000733 17 O -0.000240 0.011013 0.000073 0.002112 0.000026 0.000045 18 H 0.000003 -0.000288 -0.000005 -0.000083 -0.000013 0.000004 13 14 15 16 17 18 1 N -0.027541 0.165876 -0.048967 -0.039508 -0.062582 0.000484 2 C -0.003454 -0.033152 0.004593 -0.005391 -0.000084 0.001971 3 H -0.000054 -0.003737 0.000225 0.000187 0.010586 0.000198 4 H -0.000342 -0.002092 -0.000034 0.003612 -0.000482 -0.000044 5 H 0.002948 0.003679 -0.000144 -0.000040 0.000204 -0.000018 6 C -0.002436 -0.039808 -0.004801 0.004341 -0.004473 0.000025 7 H -0.000519 -0.002218 0.003717 -0.000023 -0.000240 0.000003 8 H 0.000007 -0.005795 -0.000241 0.000336 0.011013 -0.000288 9 H 0.003097 0.003543 -0.000042 -0.000158 0.000073 -0.000005 10 C 0.391296 -0.035589 -0.000502 0.000323 0.002112 -0.000083 11 H -0.023206 -0.003344 -0.000398 0.003942 0.000026 -0.000013 12 H -0.023139 -0.002556 0.004629 -0.000733 0.000045 0.000004 13 H 0.496936 0.002799 -0.000247 -0.000068 -0.000081 0.000003 14 C 0.002799 4.733978 0.402647 0.386344 0.274772 -0.025486 15 H -0.000247 0.402647 0.530547 -0.033452 -0.037691 0.005453 16 H -0.000068 0.386344 -0.033452 0.556302 -0.025109 -0.011227 17 O -0.000081 0.274772 -0.037691 -0.025109 8.022587 0.297592 18 H 0.000003 -0.025486 0.005453 -0.011227 0.297592 0.377014 Mulliken charges: 1 1 N -0.402950 2 C -0.208588 3 H 0.182085 4 H 0.170730 5 H 0.184397 6 C -0.202808 7 H 0.175563 8 H 0.200876 9 H 0.176864 10 C -0.199577 11 H 0.177353 12 H 0.180734 13 H 0.184001 14 C 0.180139 15 H 0.174709 16 H 0.160323 17 O -0.488267 18 H 0.354417 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402950 2 C 0.328624 6 C 0.350495 10 C 0.342510 14 C 0.515171 17 O -0.133850 Electronic spatial extent (au): = 608.4842 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7882 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0472 ZZ= -30.4791 XY= 2.8298 XZ= -3.0419 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3992 ZZ= -0.8311 XY= 2.8298 XZ= -3.0419 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8222 YYY= 1.2220 ZZZ= 0.5297 XYY= 1.6880 XXY= 7.7568 XXZ= -7.8361 XZZ= 0.7807 YZZ= -0.3528 YYZ= -0.6176 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2878 YYYY= -175.1759 ZZZZ= -176.0193 XXXY= 22.9176 XXXZ= -16.2109 YYYX= 1.3380 YYYZ= -0.9406 ZZZX= -1.9339 ZZZY= -3.3407 XXYY= -82.0815 XXZZ= -82.6875 YYZZ= -62.6000 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849051439830D+02 E-N=-1.231896414611D+03 KE= 2.866402054330D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470736 15.888912 4 O -10.412724 15.883936 5 O -10.410939 15.883879 6 O -10.404203 15.883934 7 O -1.244047 2.354063 8 O -1.175407 1.984415 9 O -0.924913 1.422274 10 O -0.919503 1.421130 11 O -0.903888 1.626821 12 O -0.803288 1.580112 13 O -0.734589 1.536230 14 O -0.708025 1.244307 15 O -0.697222 1.266485 16 O -0.669457 1.337243 17 O -0.635627 1.333466 18 O -0.603443 1.141995 19 O -0.594831 1.252828 20 O -0.583686 1.358620 21 O -0.577590 1.185314 22 O -0.574779 1.227081 23 O -0.572419 1.230951 24 O -0.529294 2.014023 25 O -0.487625 2.274177 26 V -0.124593 1.110284 27 V -0.097228 1.335619 28 V -0.068001 1.404308 29 V -0.064431 1.357430 30 V -0.061561 1.746721 31 V -0.050456 1.449763 32 V -0.028781 1.350043 33 V -0.025051 1.388396 34 V -0.018785 1.511894 35 V -0.011968 1.090975 36 V 0.000222 1.312319 37 V 0.006034 1.112109 38 V 0.010635 1.308709 39 V 0.023068 1.305805 40 V 0.037360 1.154808 41 V 0.046711 1.134448 42 V 0.074872 1.979447 43 V 0.290504 1.712188 44 V 0.296774 1.832664 45 V 0.300730 1.836782 46 V 0.313368 1.716639 47 V 0.332289 2.453619 48 V 0.372714 2.480454 49 V 0.421979 1.880019 50 V 0.430422 1.804075 51 V 0.464836 1.872763 52 V 0.537986 2.608772 53 V 0.547895 2.596694 54 V 0.562624 2.770587 55 V 0.584423 2.220541 56 V 0.596192 2.353866 57 V 0.624005 2.256429 58 V 0.644496 2.400599 59 V 0.664595 2.331033 60 V 0.667804 2.386376 61 V 0.683968 2.185420 62 V 0.694521 2.309062 63 V 0.708246 2.312388 64 V 0.722089 2.207963 65 V 0.731617 2.517742 66 V 0.740130 2.493019 67 V 0.742170 2.439750 68 V 0.756619 2.544478 69 V 0.775135 2.530898 70 V 0.780951 2.531537 71 V 0.833735 2.829755 72 V 0.899189 3.144115 73 V 0.990823 2.654024 74 V 1.038163 2.401608 75 V 1.060798 2.419612 76 V 1.192566 2.555485 77 V 1.260197 2.474418 78 V 1.268233 2.488015 79 V 1.278081 2.570785 80 V 1.306433 2.569951 81 V 1.314731 2.586207 82 V 1.429386 2.723890 83 V 1.431973 2.726816 84 V 1.551796 3.181467 85 V 1.602225 3.023357 86 V 1.607970 3.089469 87 V 1.629632 3.177721 88 V 1.637277 3.129509 89 V 1.649747 3.207888 90 V 1.656235 2.979650 91 V 1.689704 3.239735 92 V 1.699194 3.456836 93 V 1.723294 3.259585 94 V 1.824013 2.908354 95 V 1.825236 3.008813 96 V 1.836833 2.911505 97 V 1.857749 3.312262 98 V 1.863285 3.238964 99 V 1.878749 3.248339 100 V 1.892877 3.427040 101 V 1.908257 3.285243 102 V 1.912882 3.223131 103 V 1.917220 3.301444 104 V 1.931487 3.177041 105 V 1.935015 3.318163 106 V 2.053229 3.507272 107 V 2.111093 3.442087 108 V 2.119322 3.458682 109 V 2.143728 3.477008 110 V 2.204330 3.393147 111 V 2.224210 3.407190 112 V 2.231159 3.433870 113 V 2.271041 3.528768 114 V 2.399136 3.662532 115 V 2.406586 3.749761 116 V 2.417541 3.647184 117 V 2.448440 3.593959 118 V 2.451070 3.622933 119 V 2.461271 3.715233 120 V 2.476862 3.640553 121 V 2.489379 3.754527 122 V 2.505363 3.879164 123 V 2.530026 3.877345 124 V 2.637009 4.286721 125 V 2.669076 3.798150 126 V 2.684676 3.958216 127 V 2.702000 3.959842 128 V 2.734557 4.104678 129 V 2.744383 4.158835 130 V 2.747802 4.175849 131 V 2.768378 4.278146 132 V 2.818478 4.288225 133 V 2.976224 4.922313 134 V 3.039666 4.970677 135 V 3.049535 4.958345 136 V 3.068328 5.016045 137 V 3.210183 5.058765 138 V 3.221873 5.097080 139 V 3.223533 5.208019 140 V 3.238828 5.190727 141 V 3.255859 5.142577 142 V 3.282862 5.637211 143 V 3.311222 5.197403 144 V 3.333493 5.347037 145 V 3.797553 9.892326 146 V 3.987800 10.414454 147 V 4.311987 10.166160 148 V 4.334688 10.116020 149 V 4.340120 10.137247 150 V 4.347386 10.183589 Total kinetic energy from orbitals= 2.866402054330D+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 N 1 S Cor( 1S) 1.99949 -14.46977 2 N 1 S Val( 2S) 1.27220 -0.81622 3 N 1 S Ryd( 3S) 0.00100 1.51661 4 N 1 S Ryd( 4S) 0.00003 3.90280 5 N 1 px Val( 2p) 1.35128 -0.49132 6 N 1 px Ryd( 3p) 0.00048 0.78592 7 N 1 py Val( 2p) 1.34180 -0.48966 8 N 1 py Ryd( 3p) 0.00061 0.80142 9 N 1 pz Val( 2p) 1.34969 -0.48995 10 N 1 pz Ryd( 3p) 0.00060 0.80493 11 N 1 dxy Ryd( 3d) 0.00082 1.89630 12 N 1 dxz Ryd( 3d) 0.00094 1.95957 13 N 1 dyz Ryd( 3d) 0.00078 1.84057 14 N 1 dx2y2 Ryd( 3d) 0.00091 2.09184 15 N 1 dz2 Ryd( 3d) 0.00095 2.08544 16 C 2 S Cor( 1S) 1.99946 -10.28744 17 C 2 S Val( 2S) 1.11197 -0.47223 18 C 2 S Ryd( 3S) 0.00128 1.10860 19 C 2 S Ryd( 4S) 0.00002 4.13894 20 C 2 px Val( 2p) 1.29135 -0.30019 21 C 2 px Ryd( 3p) 0.00357 0.52141 22 C 2 py Val( 2p) 0.79551 -0.26066 23 C 2 py Ryd( 3p) 0.00344 0.39873 24 C 2 pz Val( 2p) 1.28037 -0.29831 25 C 2 pz Ryd( 3p) 0.00314 0.52805 26 C 2 dxy Ryd( 3d) 0.00045 2.04584 27 C 2 dxz Ryd( 3d) 0.00062 2.15886 28 C 2 dyz Ryd( 3d) 0.00038 1.98059 29 C 2 dx2y2 Ryd( 3d) 0.00129 2.13311 30 C 2 dz2 Ryd( 3d) 0.00100 2.22492 31 H 3 S Val( 1S) 0.72710 -0.08703 32 H 3 S Ryd( 2S) 0.00139 0.48943 33 H 3 px Ryd( 2p) 0.00025 2.58339 34 H 3 py Ryd( 2p) 0.00013 2.20100 35 H 3 pz Ryd( 2p) 0.00014 2.33818 36 H 4 S Val( 1S) 0.73692 -0.09746 37 H 4 S Ryd( 2S) 0.00053 0.47596 38 H 4 px Ryd( 2p) 0.00006 2.16945 39 H 4 py Ryd( 2p) 0.00010 2.14509 40 H 4 pz Ryd( 2p) 0.00035 2.78407 41 H 5 S Val( 1S) 0.72688 -0.08818 42 H 5 S Ryd( 2S) 0.00050 0.47607 43 H 5 px Ryd( 2p) 0.00027 2.64457 44 H 5 py Ryd( 2p) 0.00012 2.19505 45 H 5 pz Ryd( 2p) 0.00010 2.27712 46 C 6 S Cor( 1S) 1.99946 -10.28105 47 C 6 S Val( 2S) 1.11564 -0.46697 48 C 6 S Ryd( 3S) 0.00133 1.11952 49 C 6 S Ryd( 4S) 0.00002 4.14321 50 C 6 px Val( 2p) 1.29233 -0.29196 51 C 6 px Ryd( 3p) 0.00333 0.53696 52 C 6 py Val( 2p) 1.25128 -0.28973 53 C 6 py Ryd( 3p) 0.00318 0.52483 54 C 6 pz Val( 2p) 0.81769 -0.25643 55 C 6 pz Ryd( 3p) 0.00343 0.41671 56 C 6 dxy Ryd( 3d) 0.00050 2.08126 57 C 6 dxz Ryd( 3d) 0.00057 2.13950 58 C 6 dyz Ryd( 3d) 0.00047 1.94871 59 C 6 dx2y2 Ryd( 3d) 0.00085 2.29388 60 C 6 dz2 Ryd( 3d) 0.00133 2.11053 61 H 7 S Val( 1S) 0.73334 -0.08689 62 H 7 S Ryd( 2S) 0.00050 0.48621 63 H 7 px Ryd( 2p) 0.00006 2.18257 64 H 7 py Ryd( 2p) 0.00038 2.83591 65 H 7 pz Ryd( 2p) 0.00006 2.11119 66 H 8 S Val( 1S) 0.71597 -0.06910 67 H 8 S Ryd( 2S) 0.00104 0.50177 68 H 8 px Ryd( 2p) 0.00030 2.63805 69 H 8 py Ryd( 2p) 0.00007 2.25284 70 H 8 pz Ryd( 2p) 0.00015 2.27301 71 H 9 S Val( 1S) 0.73254 -0.08632 72 H 9 S Ryd( 2S) 0.00050 0.48130 73 H 9 px Ryd( 2p) 0.00026 2.61502 74 H 9 py Ryd( 2p) 0.00010 2.27821 75 H 9 pz Ryd( 2p) 0.00014 2.23350 76 C 10 S Cor( 1S) 1.99946 -10.28951 77 C 10 S Val( 2S) 1.11158 -0.47377 78 C 10 S Ryd( 3S) 0.00117 1.11091 79 C 10 S Ryd( 4S) 0.00002 4.13710 80 C 10 px Val( 2p) 0.98838 -0.27740 81 C 10 px Ryd( 3p) 0.00304 0.45117 82 C 10 py Val( 2p) 1.21390 -0.29486 83 C 10 py Ryd( 3p) 0.00308 0.50590 84 C 10 pz Val( 2p) 1.16468 -0.29069 85 C 10 pz Ryd( 3p) 0.00308 0.49406 86 C 10 dxy Ryd( 3d) 0.00062 1.99414 87 C 10 dxz Ryd( 3d) 0.00087 2.06678 88 C 10 dyz Ryd( 3d) 0.00047 1.98528 89 C 10 dx2y2 Ryd( 3d) 0.00095 2.24655 90 C 10 dz2 Ryd( 3d) 0.00083 2.24762 91 H 11 S Val( 1S) 0.73251 -0.09408 92 H 11 S Ryd( 2S) 0.00058 0.47720 93 H 11 px Ryd( 2p) 0.00006 2.12766 94 H 11 py Ryd( 2p) 0.00007 2.20471 95 H 11 pz Ryd( 2p) 0.00038 2.77509 96 H 12 S Val( 1S) 0.73010 -0.09189 97 H 12 S Ryd( 2S) 0.00058 0.47974 98 H 12 px Ryd( 2p) 0.00006 2.12312 99 H 12 py Ryd( 2p) 0.00039 2.83039 100 H 12 pz Ryd( 2p) 0.00005 2.15546 101 H 13 S Val( 1S) 0.72511 -0.08819 102 H 13 S Ryd( 2S) 0.00055 0.47396 103 H 13 px Ryd( 2p) 0.00033 2.62537 104 H 13 py Ryd( 2p) 0.00008 2.23354 105 H 13 pz Ryd( 2p) 0.00009 2.25985 106 C 14 S Cor( 1S) 1.99939 -10.36052 107 C 14 S Val( 2S) 1.01814 -0.45914 108 C 14 S Ryd( 3S) 0.00457 1.04921 109 C 14 S Ryd( 4S) 0.00008 4.14403 110 C 14 px Val( 2p) 0.67557 -0.26021 111 C 14 px Ryd( 3p) 0.00604 0.44329 112 C 14 py Val( 2p) 1.12695 -0.30089 113 C 14 py Ryd( 3p) 0.00345 0.54264 114 C 14 pz Val( 2p) 1.06453 -0.28894 115 C 14 pz Ryd( 3p) 0.00471 0.56293 116 C 14 dxy Ryd( 3d) 0.00161 1.95408 117 C 14 dxz Ryd( 3d) 0.00176 2.00694 118 C 14 dyz Ryd( 3d) 0.00088 1.93993 119 C 14 dx2y2 Ryd( 3d) 0.00228 2.17270 120 C 14 dz2 Ryd( 3d) 0.00159 2.26652 121 H 15 S Val( 1S) 0.74922 -0.09726 122 H 15 S Ryd( 2S) 0.00120 0.46590 123 H 15 px Ryd( 2p) 0.00004 2.15524 124 H 15 py Ryd( 2p) 0.00047 2.81675 125 H 15 pz Ryd( 2p) 0.00006 2.24696 126 H 16 S Val( 1S) 0.76102 -0.11531 127 H 16 S Ryd( 2S) 0.00098 0.45766 128 H 16 px Ryd( 2p) 0.00006 2.15290 129 H 16 py Ryd( 2p) 0.00007 2.23024 130 H 16 pz Ryd( 2p) 0.00045 2.79293 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66983 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52347 135 O 17 px Val( 2p) 1.58248 -0.48111 136 O 17 px Ryd( 3p) 0.00198 0.91812 137 O 17 py Val( 2p) 1.70578 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95886 139 O 17 pz Val( 2p) 1.75513 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92659 141 O 17 dxy Ryd( 3d) 0.00080 2.19803 142 O 17 dxz Ryd( 3d) 0.00133 2.18981 143 O 17 dyz Ryd( 3d) 0.00152 2.16341 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00756 145 O 17 dz2 Ryd( 3d) 0.00203 1.87003 146 H 18 S Val( 1S) 0.47551 -0.01571 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32537 149 H 18 py Ryd( 2p) 0.00100 2.51109 150 H 18 pz Ryd( 2p) 0.00091 2.40331 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32160 1.99949 5.31497 0.00714 7.32160 C 2 -0.49384 1.99946 4.47920 0.01518 6.49384 H 3 0.27099 0.00000 0.72710 0.00190 0.72901 H 4 0.26204 0.00000 0.73692 0.00104 0.73796 H 5 0.27212 0.00000 0.72688 0.00099 0.72788 C 6 -0.49141 1.99946 4.47694 0.01501 6.49141 H 7 0.26565 0.00000 0.73334 0.00101 0.73435 H 8 0.28246 0.00000 0.71597 0.00156 0.71754 H 9 0.26645 0.00000 0.73254 0.00100 0.73355 C 10 -0.49214 1.99946 4.47855 0.01414 6.49214 H 11 0.26640 0.00000 0.73251 0.00109 0.73360 H 12 0.26882 0.00000 0.73010 0.00108 0.73118 H 13 0.27385 0.00000 0.72511 0.00105 0.72615 C 14 0.08846 1.99939 3.88520 0.02695 5.91154 H 15 0.24902 0.00000 0.74922 0.00177 0.75098 H 16 0.23743 0.00000 0.76102 0.00156 0.76257 O 17 -0.72546 1.99981 6.71322 0.01243 8.72546 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.74) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.72) H 9 1S( 0.73) C 10 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 15 1S( 0.75) H 16 1S( 0.76) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98524) BD ( 1) N 1 - C 2 ( 65.94%) 0.8120* N 1 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0014 -0.0005 0.8600 0.0020 -0.0730 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 ( 34.06%) 0.5836* C 2 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 0.0007 -0.0008 -0.8856 -0.0377 0.0677 0.0033 -0.0002 -0.0002 -0.0052 -0.0345 -0.0199 2. (1.98442) BD ( 1) N 1 - C 6 ( 66.41%) 0.8149* N 1 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0387 -0.0008 -0.2250 0.0001 0.8327 0.0007 0.0007 -0.0020 -0.0074 -0.0009 0.0157 ( 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 0.0366 -0.0001 0.2283 0.0106 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 3. (1.98454) BD ( 1) N 1 - C 10 ( 65.93%) 0.8120* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.6710 0.0027 0.3322 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 ( 34.07%) 0.5837* C 10 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0276 -0.3416 -0.0153 -0.4367 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 4. (1.98195) BD ( 1) N 1 - C 14 ( 67.28%) 0.8202* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.7401 -0.0032 -0.3146 0.0015 -0.3438 0.0026 -0.0092 -0.0105 0.0043 0.0088 -0.0045 ( 32.72%) 0.5720* C 14 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3677 0.0077 0.3816 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 5. (1.99098) BD ( 1) C 2 - H 3 ( 63.67%) 0.7980* C 2 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6807 -0.0126 0.2969 0.0201 0.4259 -0.0081 0.0082 0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0108 -0.0111 6. (1.99111) BD ( 1) C 2 - H 4 ( 63.13%) 0.7945* C 2 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0480 0.0027 -0.1977 -0.0241 0.8342 -0.0119 -0.0002 0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0095 -0.0209 7. (1.99045) BD ( 1) C 2 - H 5 ( 63.61%) 0.7976* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.7303 0.0137 0.2889 0.0205 0.3422 -0.0085 -0.0085 -0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 8. (1.99083) BD ( 1) C 6 - H 7 ( 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 0.0474 0.0007 0.8561 -0.0075 -0.0379 -0.0261 -0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0222 0.0056 9. (1.99057) BD ( 1) C 6 - H 8 ( 64.22%) 0.8014* C 6 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7102 -0.0135 0.2879 -0.0125 0.3776 0.0170 0.0122 0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0058 -0.0124 10. (1.99048) BD ( 1) C 6 - H 9 ( 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 -0.7008 0.0109 0.3617 -0.0128 0.3348 0.0201 -0.0150 -0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 11. (1.99084) BD ( 1) C 10 - H 11 ( 63.35%) 0.7959* C 10 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0559 0.0227 -0.2504 0.0140 0.8187 -0.0009 -0.0015 0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0046 -0.0224 12. (1.99060) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0445 0.0224 0.8542 -0.0047 -0.0633 0.0135 0.0052 -0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0004 13. (1.99029) BD ( 1) C 10 - H 13 ( 63.69%) 0.7981* C 10 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.7154 -0.0064 0.2989 -0.0156 0.3649 -0.0193 -0.0122 -0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0070 14. (1.98441) BD ( 1) C 14 - H 15 ( 62.92%) 0.7932* C 14 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0358 -0.0295 0.8385 -0.0147 -0.1209 0.0167 -0.0051 0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0017 15. (1.99024) BD ( 1) C 14 - H 16 ( 62.33%) 0.7895* C 14 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.0075 -0.0157 -0.2164 0.0248 0.8180 -0.0093 0.0006 -0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0029 -0.0233 16. (1.99697) BD ( 1) C 14 - O 17 ( 33.90%) 0.5822* C 14 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3346 0.0029 0.4089 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2699 -0.0071 -0.4223 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4311 0.0283 0.6318 0.0164 -0.4382 0.0092 0.0049 -0.0036 -0.0224 -0.0099 0.0100 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0325 0.0223 18. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 10 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 22. (1.99939) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.2784 0.0037 -0.2497 0.0063 0.6359 -0.0070 0.0111 -0.0136 0.0121 0.0016 -0.0168 25. (1.90253) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0361 0.0072 -0.0006 -0.5567 0.0087 0.6811 -0.0085 0.4728 -0.0063 -0.0147 0.0096 -0.0155 0.0019 -0.0251 26. (0.00128) RY*( 1) N 1 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7248 -0.0536 -0.0052 0.1561 0.0035 0.3967 0.0027 0.5171 -0.0038 -0.0704 0.1033 0.0827 -0.0083 27. (0.00087) RY*( 2) N 1 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4313 0.0678 -0.0070 -0.5721 0.0011 -0.5296 -0.0013 -0.0678 0.0306 -0.4096 0.0791 -0.1306 0.0696 28. (0.00068) RY*( 3) N 1 s( 5.72%)p 0.82( 4.67%)d15.67( 89.61%) 0.0000 0.0004 0.2373 0.0298 -0.0027 -0.1703 0.0010 -0.0526 -0.0031 -0.1221 -0.7455 0.4748 -0.3071 0.0442 0.1366 29. (0.00065) RY*( 4) N 1 s( 0.84%)p 0.52( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 -0.0023 0.0345 -0.0059 0.0517 -0.0054 -0.0203 0.2064 -0.2179 -0.9082 -0.0078 -0.2690 30. (0.00058) RY*( 5) N 1 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2777 0.0422 0.0161 0.0781 0.0032 -0.1067 -0.0083 -0.2059 0.5678 0.5035 -0.1127 -0.1063 0.5109 31. (0.00055) RY*( 6) N 1 s( 1.28%)p 4.20( 5.38%)d72.74( 93.33%) 0.0000 0.0005 0.1132 0.0028 0.0064 0.0508 -0.0152 -0.2039 0.0097 0.0966 0.0764 0.3996 0.1172 -0.5796 -0.6466 32. (0.00042) RY*( 7) N 1 s( 3.07%)p 2.02( 6.19%)d29.61( 90.75%) 0.0000 0.0007 0.1448 0.0984 0.0043 -0.0757 0.0115 -0.1869 0.0139 -0.1444 0.1846 0.2528 0.1115 0.7765 -0.4406 33. (0.00029) RY*( 8) N 1 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.90%) 0.0000 0.0019 0.2935 0.0614 -0.0040 0.1160 -0.0042 0.4051 0.0029 -0.7896 -0.0548 -0.1928 0.1573 -0.1374 -0.1587 34. (0.00020) RY*( 9) N 1 s( 2.55%)p34.99( 89.40%)d 3.15( 8.05%) 0.0000 0.0044 0.1595 0.0086 -0.0051 0.7671 0.0009 -0.5485 -0.0029 -0.0683 -0.1863 -0.1986 0.0007 0.0453 0.0656 35. (0.00001) RY*(10) N 1 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 36. (0.00365) RY*( 1) C 2 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 -0.0199 -0.8393 -0.0090 0.1895 0.0114 0.4345 0.2228 0.0414 -0.1142 0.0119 0.0498 37. (0.00306) RY*( 2) C 2 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0113 -0.0019 0.0096 0.4481 0.0010 0.0698 0.0177 0.8336 -0.1453 -0.0404 -0.2596 -0.0162 0.0919 38. (0.00152) RY*( 3) C 2 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 0.0035 0.1056 -0.0475 0.6681 0.0026 -0.1183 -0.0814 -0.0176 0.0354 -0.0568 -0.0838 39. (0.00035) RY*( 4) C 2 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 -0.0034 -0.0317 0.0316 -0.6791 -0.0023 0.0814 0.1408 0.0293 -0.0515 -0.2500 -0.0980 40. (0.00005) RY*( 5) C 2 s( 3.32%)p 2.50( 8.29%)d26.62( 88.39%) 41. (0.00002) RY*( 6) C 2 s( 1.86%)p 4.24( 7.88%)d48.59( 90.26%) 42. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 43. (0.00001) RY*( 8) C 2 s( 2.07%)p 1.67( 3.45%)d45.63( 94.48%) 44. (0.00002) RY*( 9) C 2 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 45. (0.00000) RY*(10) C 2 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 46. (0.00140) RY*( 1) H 3 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0841 0.0091 47. (0.00006) RY*( 2) H 3 s( 0.77%)p99.99( 99.23%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 50. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0007 0.0154 -0.0349 51. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 54. (0.00050) RY*( 1) H 5 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0361 0.0182 0.0163 55. (0.00005) RY*( 2) H 5 s( 0.01%)p 1.00( 99.99%) 56. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00335) RY*( 1) C 6 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 -0.0169 -0.8251 0.0124 0.4481 -0.0033 0.2014 0.0133 0.2307 -0.1146 -0.0742 -0.0473 59. (0.00310) RY*( 2) C 6 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0122 0.0010 -0.0119 -0.4849 -0.0172 -0.7891 -0.0059 -0.2242 -0.0079 0.1535 0.1973 0.1257 0.1135 60. (0.00162) RY*( 3) C 6 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0632 0.0115 -0.2109 -0.0448 0.6372 -0.0064 -0.0789 -0.0266 0.0282 0.1059 61. (0.00031) RY*( 4) C 6 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 -0.0051 0.0178 -0.0080 0.2008 0.0317 -0.6749 0.0275 0.0828 -0.1171 -0.0613 0.2319 62. (0.00004) RY*( 5) C 6 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 63. (0.00002) RY*( 6) C 6 s( 0.74%)p 8.97( 6.65%)d99.99( 92.61%) 64. (0.00002) RY*( 7) C 6 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 65. (0.00001) RY*( 8) C 6 s( 2.73%)p 0.81( 2.21%)d34.81( 95.06%) 66. (0.00001) RY*( 9) C 6 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 67. (0.00000) RY*(10) C 6 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 68. (0.00051) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0198 69. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 72. (0.00105) RY*( 1) H 8 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0048 0.0830 73. (0.00007) RY*( 2) H 8 s( 1.13%)p87.15( 98.87%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 76. (0.00050) RY*( 1) H 9 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0074 0.0172 77. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.18%)p99.99( 99.82%) 80. (0.00303) RY*( 1) C 10 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0015 0.0104 -0.0168 -0.7666 0.0126 0.5561 -0.1500 0.1090 -0.0588 0.1400 0.2117 81. (0.00297) RY*( 2) C 10 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0184 0.5574 -0.0083 -0.4437 -0.0119 -0.6235 -0.0577 -0.0769 -0.0701 0.2286 -0.1753 82. (0.00116) RY*( 3) C 10 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 0.0312 -0.5257 0.0182 -0.1792 0.0227 -0.2582 0.0807 0.0904 0.0660 0.0329 -0.0085 83. (0.00027) RY*( 4) C 10 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0261 0.5883 -0.0135 0.3098 -0.0176 0.3966 0.0902 0.1094 0.0455 0.0955 -0.0439 84. (0.00003) RY*( 5) C 10 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 85. (0.00002) RY*( 6) C 10 s( 2.05%)p 1.16( 2.38%)d46.63( 95.57%) 86. (0.00001) RY*( 7) C 10 s( 2.20%)p 0.13( 0.28%)d44.39( 97.53%) 87. (0.00001) RY*( 8) C 10 s( 1.73%)p 1.12( 1.94%)d55.55( 96.33%) 88. (0.00001) RY*( 9) C 10 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 89. (0.00000) RY*(10) C 10 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 90. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0299 0.0148 -0.0315 91. (0.00005) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 92. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 93. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 94. (0.00058) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0325 0.0075 95. (0.00005) RY*( 2) H 12 s( 0.12%)p99.99( 99.88%) 96. (0.00005) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00055) RY*( 1) H 13 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0217 0.0297 99. (0.00005) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 100. (0.00005) RY*( 3) H 13 s( 0.05%)p99.99( 99.95%) 101. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 102. (0.00541) RY*( 1) C 14 s( 2.24%)p33.42( 74.79%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 -0.0463 0.6735 0.0044 -0.2946 0.0172 0.4528 0.2091 0.0238 0.1592 -0.3337 0.2207 103. (0.00513) RY*( 2) C 14 s( 31.44%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5604 -0.0152 0.0094 0.0978 0.0433 0.0197 0.0259 -0.7028 0.1193 0.1327 0.1411 -0.3457 0.0891 104. (0.00280) RY*( 3) C 14 s( 5.81%)p14.27( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 0.0149 -0.4119 -0.0186 -0.8090 0.0344 0.0518 0.0776 0.0860 -0.0363 0.2218 0.2223 105. (0.00163) RY*( 4) C 14 s( 12.75%)p 1.30( 16.59%)d 5.54( 70.66%) 0.0000 0.0062 0.3527 -0.0550 0.0130 -0.0503 -0.0032 0.3033 0.0175 0.2664 -0.5557 0.3867 0.0027 0.1195 0.4837 106. (0.00103) RY*( 5) C 14 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 0.0397 0.0923 0.0122 0.0577 0.0142 0.1868 -0.1337 -0.6019 -0.1303 0.2506 -0.3105 107. (0.00064) RY*( 6) C 14 s( 0.91%)p47.06( 42.63%)d62.33( 56.46%) 0.0000 0.0228 0.0677 -0.0629 0.0297 -0.5447 0.0076 0.2130 0.0116 0.2884 0.2137 -0.3430 0.0708 -0.5757 0.2547 108. (0.00011) RY*( 7) C 14 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 -0.0157 -0.2230 -0.0013 0.1244 -0.0101 0.2583 0.2714 0.4802 0.1823 0.0037 -0.4187 109. (0.00002) RY*( 8) C 14 s( 1.34%)p 7.61( 10.19%)d66.13( 88.48%) 110. (0.00001) RY*( 9) C 14 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 111. (0.00000) RY*(10) C 14 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 112. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1156 0.0925 113. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 114. (0.00003) RY*( 3) H 15 s( 1.48%)p66.74( 98.52%) 115. (0.00001) RY*( 4) H 15 s( 0.73%)p99.99( 99.27%) 116. (0.00100) RY*( 1) H 16 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0323 -0.0918 117. (0.00008) RY*( 2) H 16 s( 0.18%)p99.99( 99.82%) 118. (0.00004) RY*( 3) H 16 s( 1.12%)p88.08( 98.88%) 119. (0.00001) RY*( 4) H 16 s( 0.49%)p99.99( 99.51%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.33( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 -0.0034 -0.2208 0.0050 0.7555 -0.0021 -0.5224 -0.1673 0.0845 0.0012 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 0.0043 0.6001 -0.0071 -0.3403 -0.0077 -0.6303 0.0269 0.1278 0.0664 -0.1008 0.1110 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0833 0.0025 0.1200 0.0000 0.0835 -0.0132 0.4135 -0.0758 0.0226 -0.0384 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.84( 84.94%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.33%)p 2.07( 2.76%)d71.91( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.10( 91.34%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 129. (0.00000) RY*(10) O 17 s( 0.04%)p20.24( 0.90%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 -0.3945 0.5403 0.0650 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 0.1713 -0.4225 -0.7582 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 0.7079 -0.1588 0.5232 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.01906) BD*( 1) N 1 - C 2 ( 34.06%) 0.5836* N 1 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.0014 0.0005 -0.8600 -0.0020 0.0730 0.0001 0.0007 -0.0003 0.0027 0.0153 0.0088 ( 65.94%) -0.8120* C 2 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 -0.0007 0.0008 0.8856 0.0377 -0.0677 -0.0033 0.0002 0.0002 0.0052 0.0345 0.0199 135. (0.01841) BD*( 1) N 1 - C 6 ( 33.59%) 0.5796* N 1 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.0387 0.0008 0.2250 -0.0001 -0.8327 -0.0007 -0.0007 0.0020 0.0074 0.0009 -0.0157 ( 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 -0.0366 0.0001 -0.2283 -0.0106 0.8597 0.0363 -0.0005 0.0027 0.0174 0.0022 -0.0365 136. (0.01703) BD*( 1) N 1 - C 10 ( 34.07%) 0.5837* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 -0.6710 -0.0027 -0.3322 0.0002 -0.4273 0.0002 0.0092 0.0123 0.0060 0.0076 -0.0025 ( 65.93%) -0.8120* C 10 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 0.6926 0.0276 0.3416 0.0153 0.4367 0.0200 0.0208 0.0265 0.0135 0.0163 -0.0056 137. (0.08998) BD*( 1) N 1 - C 14 ( 32.72%) 0.5720* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.7401 0.0032 0.3146 -0.0015 0.3438 -0.0026 0.0092 0.0105 -0.0043 -0.0088 0.0045 ( 67.28%) -0.8202* C 14 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.7171 0.0206 -0.3677 -0.0077 -0.3816 -0.0037 0.0247 0.0249 -0.0101 -0.0185 0.0102 138. (0.00663) BD*( 1) C 2 - H 3 ( 36.33%) 0.6027* C 2 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6807 0.0126 -0.2969 -0.0201 -0.4259 0.0081 -0.0082 -0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0108 0.0111 139. (0.00504) BD*( 1) C 2 - H 4 ( 36.87%) 0.6072* C 2 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0480 -0.0027 0.1977 0.0241 -0.8342 0.0119 0.0002 -0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0095 0.0209 140. (0.00477) BD*( 1) C 2 - H 5 ( 36.39%) 0.6032* C 2 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.7303 -0.0137 -0.2889 -0.0205 -0.3422 0.0085 0.0085 0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 141. (0.00475) BD*( 1) C 6 - H 7 ( 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 -0.0474 -0.0007 -0.8561 0.0075 0.0379 0.0261 0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0222 -0.0056 142. (0.00645) BD*( 1) C 6 - H 8 ( 35.78%) 0.5982* C 6 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7102 0.0135 -0.2879 0.0125 -0.3776 -0.0170 -0.0122 -0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0058 0.0124 143. (0.00457) BD*( 1) C 6 - H 9 ( 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 0.7008 -0.0109 -0.3617 0.0128 -0.3348 -0.0201 0.0150 0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 144. (0.00514) BD*( 1) C 10 - H 11 ( 36.65%) 0.6054* C 10 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0559 -0.0227 0.2504 -0.0140 -0.8187 0.0009 0.0015 -0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0046 0.0224 145. (0.00521) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0445 -0.0224 -0.8542 0.0047 0.0633 -0.0135 -0.0052 0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0004 146. (0.00457) BD*( 1) C 10 - H 13 ( 36.31%) 0.6025* C 10 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.7154 0.0064 -0.2989 0.0156 -0.3649 0.0193 0.0122 0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0070 147. (0.02208) BD*( 1) C 14 - H 15 ( 37.08%) 0.6089* C 14 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0358 0.0295 -0.8385 0.0147 0.1209 -0.0167 0.0051 -0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0017 148. (0.01894) BD*( 1) C 14 - H 16 ( 37.67%) 0.6137* C 14 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.0075 0.0157 0.2164 -0.0248 -0.8180 0.0093 -0.0006 0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0029 0.0233 149. (0.00724) BD*( 1) C 14 - O 17 ( 66.10%) 0.8130* C 14 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3346 0.0029 0.4089 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2699 -0.0071 -0.4223 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.4311 -0.0283 -0.6318 -0.0164 0.4382 -0.0092 -0.0049 0.0036 0.0224 0.0099 -0.0100 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0271 0.0325 -0.0223 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 1 - C 14 113.3 336.2 -- -- -- 65.0 153.0 3.4 14. BD ( 1) C 14 - H 15 82.8 266.0 82.8 269.6 3.6 -- -- -- 15. BD ( 1) C 14 - H 16 166.7 97.2 166.6 83.1 3.3 -- -- -- 16. BD ( 1) C 14 - O 17 60.8 23.6 62.0 24.5 1.5 120.6 202.9 1.6 17. BD ( 1) O 17 - H 18 121.8 56.6 118.4 54.7 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.6 319.2 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.7 129.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 59. RY*( 2) C 6 0.92 1.59 0.034 1. BD ( 1) N 1 - C 2 / 80. RY*( 1) C 10 1.06 1.61 0.037 1. BD ( 1) N 1 - C 2 /104. RY*( 3) C 14 1.13 1.69 0.039 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 6 0.67 0.98 0.023 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 10 0.65 0.98 0.023 1. BD ( 1) N 1 - C 2 /141. BD*( 1) C 6 - H 7 1.05 1.19 0.032 1. BD ( 1) N 1 - C 2 /145. BD*( 1) C 10 - H 12 1.11 1.18 0.032 1. BD ( 1) N 1 - C 2 /147. BD*( 1) C 14 - H 15 0.64 1.19 0.025 2. BD ( 1) N 1 - C 6 / 37. RY*( 2) C 2 0.93 1.60 0.034 2. BD ( 1) N 1 - C 6 / 80. RY*( 1) C 10 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 /102. RY*( 1) C 14 0.77 1.78 0.033 2. BD ( 1) N 1 - C 6 /134. BD*( 1) N 1 - C 2 0.67 0.97 0.023 2. BD ( 1) N 1 - C 6 /136. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /139. BD*( 1) C 2 - H 4 1.15 1.17 0.033 2. BD ( 1) N 1 - C 6 /144. BD*( 1) C 10 - H 11 1.14 1.18 0.033 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 14 - H 16 0.77 1.16 0.027 3. BD ( 1) N 1 - C 10 / 37. RY*( 2) C 2 0.99 1.60 0.036 3. BD ( 1) N 1 - C 10 / 59. RY*( 2) C 6 1.00 1.59 0.036 3. BD ( 1) N 1 - C 10 /134. BD*( 1) N 1 - C 2 0.68 0.98 0.023 3. BD ( 1) N 1 - C 10 /135. BD*( 1) N 1 - C 6 0.68 0.98 0.023 3. BD ( 1) N 1 - C 10 /138. BD*( 1) C 2 - H 3 1.09 1.19 0.032 3. BD ( 1) N 1 - C 10 /142. BD*( 1) C 6 - H 8 1.01 1.21 0.031 3. BD ( 1) N 1 - C 10 /149. BD*( 1) C 14 - O 17 1.68 1.06 0.038 4. BD ( 1) N 1 - C 14 / 36. RY*( 1) C 2 1.16 1.51 0.038 4. BD ( 1) N 1 - C 14 / 58. RY*( 1) C 6 1.22 1.54 0.039 4. BD ( 1) N 1 - C 14 / 81. RY*( 2) C 10 1.29 1.57 0.040 4. BD ( 1) N 1 - C 14 /121. RY*( 2) O 17 0.55 1.80 0.028 4. BD ( 1) N 1 - C 14 /134. BD*( 1) N 1 - C 2 0.55 0.95 0.020 4. BD ( 1) N 1 - C 14 /135. BD*( 1) N 1 - C 6 0.57 0.95 0.021 4. BD ( 1) N 1 - C 14 /140. BD*( 1) C 2 - H 5 1.23 1.16 0.034 4. BD ( 1) N 1 - C 14 /143. BD*( 1) C 6 - H 9 1.19 1.16 0.033 4. BD ( 1) N 1 - C 14 /146. BD*( 1) C 10 - H 13 1.18 1.16 0.033 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 10 2.76 0.78 0.042 6. BD ( 1) C 2 - H 4 /135. BD*( 1) N 1 - C 6 2.66 0.78 0.041 7. BD ( 1) C 2 - H 5 /137. BD*( 1) N 1 - C 14 2.70 0.73 0.040 8. BD ( 1) C 6 - H 7 /134. BD*( 1) N 1 - C 2 2.67 0.77 0.041 9. BD ( 1) C 6 - H 8 /136. BD*( 1) N 1 - C 10 2.75 0.77 0.041 10. BD ( 1) C 6 - H 9 /137. BD*( 1) N 1 - C 14 2.62 0.72 0.040 11. BD ( 1) C 10 - H 11 /135. BD*( 1) N 1 - C 6 2.69 0.78 0.041 12. BD ( 1) C 10 - H 12 /134. BD*( 1) N 1 - C 2 2.73 0.78 0.041 13. BD ( 1) C 10 - H 13 /137. BD*( 1) N 1 - C 14 2.59 0.73 0.040 14. BD ( 1) C 14 - H 15 /120. RY*( 1) O 17 1.02 1.73 0.038 14. BD ( 1) C 14 - H 15 /134. BD*( 1) N 1 - C 2 2.58 0.79 0.040 14. BD ( 1) C 14 - H 15 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 15. BD ( 1) C 14 - H 16 /120. RY*( 1) O 17 0.51 1.74 0.027 15. BD ( 1) C 14 - H 16 /135. BD*( 1) N 1 - C 6 2.32 0.80 0.039 16. BD ( 1) C 14 - O 17 /136. BD*( 1) N 1 - C 10 0.97 1.14 0.030 17. BD ( 1) O 17 - H 18 /102. RY*( 1) C 14 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 /103. RY*( 2) C 14 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /137. BD*( 1) N 1 - C 14 0.51 0.93 0.020 17. BD ( 1) O 17 - H 18 /147. BD*( 1) C 14 - H 15 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /148. BD*( 1) C 14 - H 16 0.63 1.17 0.024 18. CR ( 1) N 1 / 38. RY*( 3) C 2 0.89 15.31 0.104 18. CR ( 1) N 1 / 60. RY*( 3) C 6 0.85 15.33 0.102 18. CR ( 1) N 1 / 82. RY*( 3) C 10 0.78 15.38 0.098 19. CR ( 1) C 2 / 46. RY*( 1) H 3 0.57 10.79 0.070 19. CR ( 1) C 2 / 50. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 2 / 54. RY*( 1) H 5 0.54 10.76 0.068 20. CR ( 1) C 6 / 33. RY*( 8) N 1 0.78 11.24 0.084 20. CR ( 1) C 6 / 68. RY*( 1) H 7 0.52 10.76 0.067 20. CR ( 1) C 6 / 72. RY*( 1) H 8 0.61 10.80 0.073 20. CR ( 1) C 6 / 76. RY*( 1) H 9 0.52 10.76 0.067 21. CR ( 1) C 10 / 90. RY*( 1) H 11 0.52 10.76 0.067 21. CR ( 1) C 10 / 94. RY*( 1) H 12 0.53 10.77 0.068 21. CR ( 1) C 10 / 98. RY*( 1) H 13 0.54 10.76 0.068 22. CR ( 1) C 14 / 34. RY*( 9) N 1 0.54 11.21 0.069 22. CR ( 1) C 14 /149. BD*( 1) C 14 - O 17 0.52 10.51 0.066 22. CR ( 1) C 14 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 23. CR ( 1) O 17 /102. RY*( 1) C 14 0.89 20.04 0.119 23. CR ( 1) O 17 /103. RY*( 2) C 14 0.59 20.18 0.097 23. CR ( 1) O 17 /104. RY*( 3) C 14 0.91 19.94 0.121 24. LP ( 1) O 17 /102. RY*( 1) C 14 0.89 1.64 0.034 24. LP ( 1) O 17 /103. RY*( 2) C 14 0.66 1.78 0.031 24. LP ( 1) O 17 /104. RY*( 3) C 14 0.71 1.54 0.030 24. LP ( 1) O 17 /105. RY*( 4) C 14 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 /147. BD*( 1) C 14 - H 15 1.21 1.04 0.032 24. LP ( 1) O 17 /148. BD*( 1) C 14 - H 16 3.97 1.02 0.057 25. LP ( 2) O 17 /102. RY*( 1) C 14 0.69 1.37 0.028 25. LP ( 2) O 17 /103. RY*( 2) C 14 0.70 1.51 0.030 25. LP ( 2) O 17 /107. RY*( 6) C 14 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 17 /136. BD*( 1) N 1 - C 10 0.58 0.56 0.016 25. LP ( 2) O 17 /137. BD*( 1) N 1 - C 14 18.95 0.51 0.088 25. LP ( 2) O 17 /147. BD*( 1) C 14 - H 15 2.97 0.77 0.043 25. LP ( 2) O 17 /148. BD*( 1) C 14 - H 16 0.83 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98524 -0.90701 104(v),145(v),80(v),141(v) 59(v),135(g),136(g),147(v) 2. BD ( 1) N 1 - C 6 1.98442 -0.89990 139(v),144(v),37(v),80(v) 102(v),148(v),134(g),136(g) 3. BD ( 1) N 1 - C 10 1.98454 -0.90894 149(v),138(v),142(v),59(v) 37(v),134(g),135(g) 4. BD ( 1) N 1 - C 14 1.98195 -0.87681 81(v),140(v),58(v),143(v) 146(v),36(v),135(g),134(g) 121(v) 5. BD ( 1) C 2 - H 3 1.99098 -0.70876 136(v) 6. BD ( 1) C 2 - H 4 1.99111 -0.71043 135(v) 7. BD ( 1) C 2 - H 5 1.99045 -0.70834 137(v) 8. BD ( 1) C 6 - H 7 1.99083 -0.70257 134(v) 9. BD ( 1) C 6 - H 8 1.99057 -0.69941 136(v) 10. BD ( 1) C 6 - H 9 1.99048 -0.70346 137(v) 11. BD ( 1) C 10 - H 11 1.99084 -0.71068 135(v) 12. BD ( 1) C 10 - H 12 1.99060 -0.71000 134(v) 13. BD ( 1) C 10 - H 13 1.99029 -0.70908 137(v) 14. BD ( 1) C 14 - H 15 1.98441 -0.71933 134(v),150(v),120(v) 15. BD ( 1) C 14 - H 16 1.99024 -0.73185 135(v),120(v) 16. BD ( 1) C 14 - O 17 1.99697 -1.06960 136(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 147(v),102(v),103(v),148(v) 137(v) 18. CR ( 1) N 1 1.99949 -14.46991 38(v),60(v),82(v) 19. CR ( 1) C 2 1.99946 -10.28732 46(v),54(v),50(v) 20. CR ( 1) C 6 1.99946 -10.28092 33(v),72(v),76(v),68(v) 21. CR ( 1) C 10 1.99946 -10.28936 98(v),94(v),90(v) 22. CR ( 1) C 14 1.99939 -10.36049 34(v),150(v),149(g) 23. CR ( 1) O 17 1.99981 -19.16070 104(v),102(v),103(v) 24. LP ( 1) O 17 1.97912 -0.76071 148(v),147(v),102(v),105(v) 104(v),103(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48927 137(v),147(v),131(v),130(v) 107(v),148(v),103(v),102(v) 136(r) 26. RY*( 1) N 1 0.00128 1.23612 27. RY*( 2) N 1 0.00087 1.22364 28. RY*( 3) N 1 0.00068 1.71555 29. RY*( 4) N 1 0.00065 1.77918 30. RY*( 5) N 1 0.00058 2.04192 31. RY*( 6) N 1 0.00055 2.11018 32. RY*( 7) N 1 0.00042 1.94868 33. RY*( 8) N 1 0.00029 0.96154 34. RY*( 9) N 1 0.00020 0.84703 35. RY*( 10) N 1 0.00001 3.81427 36. RY*( 1) C 2 0.00365 0.63239 37. RY*( 2) C 2 0.00306 0.69558 38. RY*( 3) C 2 0.00152 0.84232 39. RY*( 4) C 2 0.00035 0.93835 40. RY*( 5) C 2 0.00005 2.03145 41. RY*( 6) C 2 0.00002 1.88956 42. RY*( 7) C 2 0.00001 2.11938 43. RY*( 8) C 2 0.00001 2.00853 44. RY*( 9) C 2 0.00002 2.42647 45. RY*( 10) C 2 0.00000 3.62326 46. RY*( 1) H 3 0.00140 0.50188 47. RY*( 2) H 3 0.00006 2.17612 48. RY*( 3) H 3 0.00005 2.16895 49. RY*( 4) H 3 0.00000 2.75923 50. RY*( 1) H 4 0.00053 0.47122 51. RY*( 2) H 4 0.00006 2.16610 52. RY*( 3) H 4 0.00005 2.15228 53. RY*( 4) H 4 0.00001 2.77998 54. RY*( 1) H 5 0.00050 0.47117 55. RY*( 2) H 5 0.00005 2.16747 56. RY*( 3) H 5 0.00006 2.17393 57. RY*( 4) H 5 0.00000 2.77516 58. RY*( 1) C 6 0.00335 0.66764 59. RY*( 2) C 6 0.00310 0.68273 60. RY*( 3) C 6 0.00162 0.86322 61. RY*( 4) C 6 0.00031 0.96029 62. RY*( 5) C 6 0.00004 2.12487 63. RY*( 6) C 6 0.00002 1.95571 64. RY*( 7) C 6 0.00002 1.83845 65. RY*( 8) C 6 0.00001 2.25890 66. RY*( 9) C 6 0.00001 2.13423 67. RY*( 10) C 6 0.00000 3.79728 68. RY*( 1) H 7 0.00051 0.48204 69. RY*( 2) H 7 0.00006 2.18104 70. RY*( 3) H 7 0.00005 2.16631 71. RY*( 4) H 7 0.00000 2.78152 72. RY*( 1) H 8 0.00105 0.52370 73. RY*( 2) H 8 0.00007 2.19408 74. RY*( 3) H 8 0.00005 2.18585 75. RY*( 4) H 8 0.00001 2.75634 76. RY*( 1) H 9 0.00050 0.47668 77. RY*( 2) H 9 0.00006 2.17355 78. RY*( 3) H 9 0.00005 2.16355 79. RY*( 4) H 9 0.00000 2.78925 80. RY*( 1) C 10 0.00303 0.69892 81. RY*( 2) C 10 0.00297 0.69440 82. RY*( 3) C 10 0.00116 0.91444 83. RY*( 4) C 10 0.00027 0.85739 84. RY*( 5) C 10 0.00003 1.92790 85. RY*( 6) C 10 0.00002 2.03095 86. RY*( 7) C 10 0.00001 2.12209 87. RY*( 8) C 10 0.00001 1.95681 88. RY*( 9) C 10 0.00001 2.14386 89. RY*( 10) C 10 0.00000 3.86123 90. RY*( 1) H 11 0.00058 0.47413 91. RY*( 2) H 11 0.00005 2.17198 92. RY*( 3) H 11 0.00005 2.16499 93. RY*( 4) H 11 0.00000 2.76850 94. RY*( 1) H 12 0.00058 0.47824 95. RY*( 2) H 12 0.00005 2.16891 96. RY*( 3) H 12 0.00005 2.16816 97. RY*( 4) H 12 0.00000 2.76830 98. RY*( 1) H 13 0.00055 0.46953 99. RY*( 2) H 13 0.00005 2.17334 100. RY*( 3) H 13 0.00005 2.17096 101. RY*( 4) H 13 0.00000 2.77378 102. RY*( 1) C 14 0.00541 0.87670 103. RY*( 2) C 14 0.00513 1.01618 104. RY*( 3) C 14 0.00280 0.78205 105. RY*( 4) C 14 0.00163 1.69188 106. RY*( 5) C 14 0.00103 1.61621 107. RY*( 6) C 14 0.00064 1.34884 108. RY*( 7) C 14 0.00011 2.44969 109. RY*( 8) C 14 0.00002 1.90134 110. RY*( 9) C 14 0.00001 1.96861 111. RY*( 10) C 14 0.00000 3.38874 112. RY*( 1) H 15 0.00124 0.49079 113. RY*( 2) H 15 0.00006 2.17436 114. RY*( 3) H 15 0.00003 2.26205 115. RY*( 4) H 15 0.00001 2.75024 116. RY*( 1) H 16 0.00100 0.47104 117. RY*( 2) H 16 0.00008 2.13097 118. RY*( 3) H 16 0.00004 2.26085 119. RY*( 4) H 16 0.00001 2.76411 120. RY*( 1) O 17 0.00185 1.01103 121. RY*( 2) O 17 0.00125 0.92553 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01346 124. RY*( 5) O 17 0.00000 3.53815 125. RY*( 6) O 17 0.00001 2.20032 126. RY*( 7) O 17 0.00000 2.09334 127. RY*( 8) O 17 0.00001 1.87006 128. RY*( 9) O 17 0.00001 1.90241 129. RY*( 10) O 17 0.00000 2.12943 130. RY*( 1) H 18 0.00123 1.27874 131. RY*( 2) H 18 0.00081 1.83483 132. RY*( 3) H 18 0.00064 1.84277 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) N 1 - C 2 0.01906 0.07150 135. BD*( 1) N 1 - C 6 0.01841 0.07061 136. BD*( 1) N 1 - C 10 0.01703 0.07162 137. BD*( 1) N 1 - C 14 0.08998 0.01919 138. BD*( 1) C 2 - H 3 0.00663 0.28332 139. BD*( 1) C 2 - H 4 0.00504 0.27345 140. BD*( 1) C 2 - H 5 0.00477 0.28049 141. BD*( 1) C 6 - H 7 0.00475 0.28339 142. BD*( 1) C 6 - H 8 0.00645 0.29788 143. BD*( 1) C 6 - H 9 0.00457 0.28447 144. BD*( 1) C 10 - H 11 0.00514 0.27585 145. BD*( 1) C 10 - H 12 0.00521 0.27739 146. BD*( 1) C 10 - H 13 0.00457 0.28030 147. BD*( 1) C 14 - H 15 0.02208 0.27801 148. BD*( 1) C 14 - H 16 0.01894 0.26425 149. BD*( 1) C 14 - O 17 0.00724 0.14642 150. BD*( 1) O 17 - H 18 0.00587 0.28904 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-276|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MWT1 2|09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| N(CH3)3 (CH2OH)+ NBO||1,1|N,0,0.400089,0.009673,-0.002196|C,0,0.401093 ,1.509161,0.118671|H,0,-0.456349,1.903352,-0.424708|H,0,0.345121,1.781 757,1.173833|H,0,1.32369,1.897453,-0.312899|C,0,0.465181,-0.380888,-1. 458569|H,0,0.524241,-1.467582,-1.528437|H,0,-0.437116,-0.023709,-1.952 146|H,0,1.352504,0.070559,-1.902493|C,0,1.570923,-0.570396,0.742194|H, 0,1.521974,-0.261473,1.787175|H,0,1.536228,-1.658211,0.671094|H,0,2.49 2741,-0.201966,0.291634|C,0,-0.905066,-0.566216,0.610949|H,0,-0.828946 ,-1.647665,0.473078|H,0,-0.87352,-0.315657,1.675564|O,0,-2.004651,-0.0 8676,-0.058323|H,0,-2.456773,0.59954,0.450794||Version=EM64W-G09RevD.0 1|State=1-A|HF=-289.3947122|RMSD=5.216e-009|Dipole=0.5790982,0.3100925 ,0.5239193|Quadrupole=0.9146925,-0.2967725,-0.6179199,-2.1038961,-2.26 15932,0.2386211|PG=C01 [X(C4H12N1O1)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:19:51 2015.