Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63999/Gau-12131.inp -scrdir=/home/scan-user-1/run/63999/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729274.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------- N(CH3)3(CH2OH) MO ----------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83182 -2.45342 1.20903 H 1.92225 -2.46053 1.20067 H 0.46117 -1.42784 1.19976 H 0.46564 -2.97074 2.09559 C -1.18962 -3.1723 -0.01282 H -1.53683 -2.13887 0.01308 H -1.5357 -3.66319 -0.91961 H -1.53398 -3.70553 0.87303 C 0.8277 -4.59936 -0.01318 H 0.48265 -5.08826 -0.92148 H 1.9177 -4.58317 0.01563 H 0.43723 -5.10316 0.8708 C 0.83485 -2.44906 -1.24676 H 0.46316 -1.41864 -1.17735 H 1.93028 -2.45513 -1.17785 N 0.32265 -3.17392 -0.0117 O 0.33993 -3.14887 -2.33677 H 0.62769 -2.73613 -3.16312 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831815 -2.453417 1.209027 2 1 0 1.922248 -2.460534 1.200672 3 1 0 0.461170 -1.427843 1.199756 4 1 0 0.465640 -2.970737 2.095589 5 6 0 -1.189615 -3.172304 -0.012818 6 1 0 -1.536830 -2.138866 0.013079 7 1 0 -1.535704 -3.663189 -0.919611 8 1 0 -1.533977 -3.705533 0.873029 9 6 0 0.827702 -4.599361 -0.013175 10 1 0 0.482652 -5.088263 -0.921479 11 1 0 1.917704 -4.583174 0.015628 12 1 0 0.437225 -5.103163 0.870798 13 6 0 0.834854 -2.449062 -1.246761 14 1 0 0.463159 -1.418641 -1.177349 15 1 0 1.930281 -2.455133 -1.177847 16 7 0 0.322646 -3.173918 -0.011696 17 8 0 0.339927 -3.148867 -2.336773 18 1 0 0.627690 -2.736126 -3.163118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090488 0.000000 3 H 1.090534 1.789189 0.000000 4 H 1.089815 1.784065 1.784112 0.000000 5 C 2.468984 3.415094 2.690460 2.688099 0.000000 6 H 2.672024 3.671385 2.430177 3.006450 1.090515 7 H 3.405846 4.230769 3.670966 3.684602 1.087666 8 H 2.697714 3.688206 3.045527 2.456226 1.089790 9 C 2.469589 2.691847 3.415271 2.688939 2.471045 10 H 3.406374 3.671638 4.230694 3.686042 2.700563 11 H 2.671932 2.431039 3.671479 3.005774 3.412740 12 H 2.700232 3.049197 3.690090 2.459301 2.674996 13 C 2.455794 2.678150 2.677308 3.402906 2.478744 14 H 2.627062 2.978165 2.377124 3.622310 2.676402 15 H 2.627508 2.378539 2.977686 3.623038 3.406667 16 N 1.506166 2.130136 2.129690 2.121881 1.512262 17 O 3.646683 3.935868 3.934928 4.437721 2.782232 18 H 4.386027 4.560098 4.557851 5.266431 3.662955 6 7 8 9 10 6 H 0.000000 7 H 1.787028 0.000000 8 H 1.787167 1.793141 0.000000 9 C 3.412585 2.698839 2.676157 0.000000 10 H 3.694678 2.470749 3.032985 1.087704 0.000000 11 H 4.231837 3.694193 3.663263 1.090502 1.786801 12 H 3.663282 3.028455 2.416406 1.089815 1.792914 13 C 2.703387 2.683407 3.418127 2.479027 2.682394 14 H 2.436349 3.016599 3.663669 3.406636 3.678583 15 H 3.679564 3.679556 4.215528 2.677659 3.015746 16 N 2.128284 2.125361 2.124241 1.512274 2.125565 17 O 3.172400 2.406422 3.758221 2.782259 2.405137 18 H 3.889742 3.251621 4.680068 3.665214 3.252465 11 12 13 14 15 11 H 0.000000 12 H 1.787042 0.000000 13 C 2.705665 3.418541 0.000000 14 H 3.681462 4.215599 1.097607 0.000000 15 H 2.439897 3.665818 1.097610 1.796320 0.000000 16 N 2.128605 2.124597 1.520908 2.111750 2.112120 17 O 3.174965 3.757293 1.386652 2.086416 2.086528 18 H 3.896171 4.680985 1.948780 2.388747 2.391025 16 17 18 16 N 0.000000 17 O 2.325276 0.000000 18 H 3.196275 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574879 0.921669 -0.022967 2 1 0 1.544959 1.521999 -0.932842 3 1 0 1.543696 1.566715 0.855788 4 1 0 2.483004 0.319373 -0.007287 5 6 0 0.414695 -0.842197 1.257123 6 1 0 0.417965 -0.176364 2.120765 7 1 0 -0.470602 -1.473897 1.272045 8 1 0 1.322124 -1.445595 1.245826 9 6 0 0.414852 -0.905003 -1.213124 10 1 0 -0.472032 -1.534532 -1.197960 11 1 0 0.421409 -0.284269 -2.109695 12 1 0 1.320487 -1.509683 -1.169729 13 6 0 -0.879600 0.841354 -0.021401 14 1 0 -0.832266 1.492583 0.860870 15 1 0 -0.832429 1.448024 -0.934897 16 7 0 0.385665 -0.002336 -0.000147 17 8 0 -1.939059 -0.052988 0.001016 18 1 0 -2.782448 0.420961 -0.007768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731715 2.7359230 2.7259813 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0265236085 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393201911 A.U. after 13 cycles Convg = 0.3361D-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 -- -19.34188 -14.64137 -10.46951 -10.41282 -10.40389 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17385 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90690 -0.79691 -0.73182 -0.69967 -0.69918 Alpha occ. eigenvalues -- -0.66104 -0.63918 -0.60274 -0.58962 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57122 -0.57100 -0.54091 -0.46627 Alpha virt. eigenvalues -- -0.11995 -0.09179 -0.06446 -0.06435 -0.05989 Alpha virt. eigenvalues -- -0.04476 -0.02450 -0.01986 -0.01409 -0.00493 Alpha virt. eigenvalues -- -0.00463 0.00334 0.01524 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29043 0.29934 0.30281 Alpha virt. eigenvalues -- 0.32446 0.33193 0.37565 0.42036 0.42692 Alpha virt. eigenvalues -- 0.47068 0.52045 0.55413 0.55672 0.57994 Alpha virt. eigenvalues -- 0.62190 0.62444 0.63973 0.67181 0.67426 Alpha virt. eigenvalues -- 0.69169 0.70030 0.71255 0.72182 0.72899 Alpha virt. eigenvalues -- 0.73563 0.74558 0.75328 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13611 Alpha virt. eigenvalues -- 1.16087 1.24945 1.28000 1.29335 1.31156 Alpha virt. eigenvalues -- 1.31244 1.41977 1.44996 1.56023 1.62159 Alpha virt. eigenvalues -- 1.62401 1.63688 1.64524 1.65716 1.67058 Alpha virt. eigenvalues -- 1.68245 1.70876 1.76677 1.79026 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86854 1.86977 1.88233 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92625 1.92946 1.93535 Alpha virt. eigenvalues -- 1.97065 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23426 2.23954 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43391 2.45102 2.46855 2.46958 2.47478 Alpha virt. eigenvalues -- 2.49898 2.50756 2.54040 2.63346 2.67345 Alpha virt. eigenvalues -- 2.68971 2.70130 2.71333 2.74394 2.74608 Alpha virt. eigenvalues -- 2.75400 2.83449 2.98220 3.04608 3.05594 Alpha virt. eigenvalues -- 3.07428 3.21429 3.22073 3.23064 3.24391 Alpha virt. eigenvalues -- 3.24903 3.28044 3.31188 3.32480 3.83861 Alpha virt. eigenvalues -- 4.00486 4.32690 4.33575 4.34328 4.34532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34188 -14.64137 -10.46951 -10.41282 -10.40389 1 1 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00035 2 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00030 3 2PX 0.00003 -0.00022 0.00012 -0.00072 0.00000 4 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00013 6 3S -0.00046 -0.00008 0.00131 -0.01586 0.00123 7 3PX 0.00028 0.00001 -0.00103 0.00114 -0.00012 8 3PY -0.00007 0.00002 0.00068 0.00073 -0.00065 9 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.00136 10 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00010 11 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00006 12 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00007 13 4XY 0.00000 0.00015 -0.00004 -0.00009 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 16 2 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00008 17 2S 0.00006 -0.00004 -0.00048 0.00248 0.00065 18 3PX -0.00001 0.00004 0.00007 -0.00007 0.00001 19 3PY 0.00001 0.00004 -0.00003 0.00007 -0.00002 20 3PZ 0.00001 -0.00001 -0.00002 -0.00016 0.00001 21 3 H 1S 0.00004 -0.00003 -0.00011 -0.00004 -0.00016 22 2S 0.00006 -0.00004 -0.00049 0.00249 -0.00055 23 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 24 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 25 3PZ -0.00001 0.00001 0.00002 0.00015 -0.00005 26 4 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00011 27 2S -0.00004 -0.00004 0.00052 0.00240 -0.00032 28 3PX -0.00001 0.00005 -0.00002 0.00010 0.00001 29 3PY 0.00000 0.00002 0.00000 -0.00015 0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 31 5 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.97167 32 2S -0.00002 -0.00002 -0.00047 -0.00044 0.04891 33 2PX -0.00006 0.00000 0.00012 -0.00010 0.00004 34 2PY 0.00003 0.00015 -0.00010 -0.00009 0.00053 35 2PZ -0.00003 -0.00022 -0.00001 0.00000 -0.00074 36 3S 0.00031 -0.00027 0.00182 0.00158 -0.01576 37 3PX 0.00000 0.00003 -0.00126 0.00106 0.00003 38 3PY -0.00036 -0.00005 0.00100 0.00100 -0.00063 39 3PZ -0.00002 0.00008 -0.00023 -0.00019 0.00129 40 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00860 41 4YY 0.00001 0.00010 -0.00010 -0.00005 -0.00864 42 4ZZ 0.00002 0.00019 -0.00011 -0.00011 -0.00874 43 4XY -0.00001 0.00000 -0.00008 0.00007 -0.00001 44 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 45 4YZ 0.00002 -0.00014 -0.00006 -0.00006 0.00008 46 6 H 1S 0.00000 -0.00001 -0.00018 -0.00016 -0.00006 47 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00233 48 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 49 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00016 50 3PZ -0.00002 0.00005 0.00003 0.00002 0.00010 51 7 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00001 52 2S -0.00058 0.00000 -0.00043 0.00064 0.00251 53 3PX -0.00001 -0.00001 0.00005 0.00002 -0.00013 54 3PY -0.00006 -0.00003 -0.00006 0.00001 -0.00006 55 3PZ 0.00003 0.00004 -0.00001 0.00000 -0.00007 56 8 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00004 57 2S -0.00014 -0.00004 0.00065 -0.00041 0.00250 58 3PX 0.00003 0.00001 -0.00002 -0.00006 0.00015 59 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 60 3PZ -0.00001 0.00004 0.00001 0.00000 -0.00007 61 9 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.20482 62 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.01067 63 2PX -0.00006 0.00000 0.00012 -0.00010 -0.00002 64 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00005 65 2PZ 0.00003 0.00021 0.00002 0.00000 -0.00025 66 3S 0.00031 -0.00027 0.00182 0.00158 0.00474 67 3PX -0.00001 0.00003 -0.00125 0.00106 0.00001 68 3PY -0.00036 -0.00005 0.00101 0.00101 -0.00052 69 3PZ 0.00003 -0.00008 0.00017 0.00014 0.00142 70 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00168 71 4YY 0.00001 0.00011 -0.00009 -0.00005 0.00168 72 4ZZ 0.00002 0.00018 -0.00012 -0.00012 0.00186 73 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 74 4XZ 0.00000 0.00000 -0.00006 0.00005 0.00000 75 4YZ -0.00002 0.00015 0.00006 0.00006 0.00000 76 10 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00012 77 2S -0.00059 0.00000 -0.00043 0.00064 -0.00100 78 3PX -0.00001 -0.00001 0.00005 0.00002 0.00001 79 3PY -0.00006 -0.00004 -0.00006 0.00001 0.00004 80 3PZ -0.00003 -0.00004 0.00001 -0.00001 -0.00009 81 11 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00007 82 2S 0.00017 -0.00004 -0.00048 -0.00046 0.00005 83 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 84 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00005 85 3PZ 0.00002 -0.00005 -0.00002 -0.00002 0.00003 86 12 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00013 87 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00097 88 3PX 0.00003 0.00001 -0.00002 -0.00006 -0.00001 89 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00005 90 3PZ 0.00001 -0.00004 -0.00001 0.00000 -0.00008 91 13 C 1S 0.00000 -0.00001 0.99312 0.00000 -0.00001 92 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00035 93 2PX -0.00026 0.00020 0.00022 -0.00006 -0.00002 94 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00005 95 2PZ 0.00001 0.00000 0.00003 0.00000 -0.00015 96 3S -0.00209 0.00013 -0.01607 0.00112 0.00148 97 3PX 0.00034 -0.00003 -0.00159 0.00162 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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 0.00000 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 2.07453 132 2S -0.04065 0.49369 133 2PX 0.00000 0.00000 0.52937 134 2PY 0.00000 0.00000 0.00000 0.65618 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.84703 136 3S -0.03939 0.42802 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13018 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.20541 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.30914 140 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 141 4YY -0.00035 -0.00626 0.00000 0.00000 0.00000 142 4ZZ -0.00038 -0.00579 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 -0.00142 0.02360 0.06628 0.02281 0.00001 147 2S 0.00019 -0.00369 0.01693 0.00553 0.00000 148 3PX -0.00039 0.00504 0.00351 0.00369 0.00000 149 3PY -0.00016 0.00211 0.00317 0.00015 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 137 138 139 140 136 3S 0.72129 137 3PX 0.00000 0.13040 138 3PY 0.00000 0.00000 0.25732 139 3PZ 0.00000 0.00000 0.00000 0.45128 140 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 141 4YY -0.01919 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 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 0.01810 0.06525 0.03009 0.00001 0.00006 147 2S -0.02790 0.02795 0.01208 0.00000 0.00002 148 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 149 3PY 0.00222 0.00104 0.00120 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00001 0.00041 143 4XY 0.00000 0.00000 0.00141 144 4XZ 0.00000 0.00000 0.00000 0.00011 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 146 18 H 1S 0.00253 -0.00061 0.00339 0.00000 0.00000 147 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 148 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 149 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.05515 0.04126 148 3PX 0.00000 0.00000 0.00155 149 3PY 0.00000 0.00000 0.00000 0.00088 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69429 3 2PX 0.63837 4 2PY 0.69012 5 2PZ 0.76534 6 3S 0.60591 7 3PX 0.20396 8 3PY 0.26126 9 3PZ 0.34794 10 4XX -0.00575 11 4YY -0.01176 12 4ZZ -0.00862 13 4XY 0.01362 14 4XZ 0.00180 15 4YZ 0.01026 16 2 H 1S 0.52590 17 2S 0.28220 18 3PX 0.00173 19 3PY 0.00400 20 3PZ 0.00617 21 3 H 1S 0.52591 22 2S 0.28227 23 3PX 0.00173 24 3PY 0.00429 25 3PZ 0.00588 26 4 H 1S 0.52476 27 2S 0.27835 28 3PX 0.00634 29 3PY 0.00326 30 3PZ 0.00230 31 5 C 1S 1.99208 32 2S 0.69518 33 2PX 0.77340 34 2PY 0.70265 35 2PZ 0.61562 36 3S 0.60698 37 3PX 0.35280 38 3PY 0.28171 39 3PZ 0.17965 40 4XX -0.00812 41 4YY -0.01204 42 4ZZ -0.00573 43 4XY 0.00958 44 4XZ 0.00182 45 4YZ 0.01370 46 6 H 1S 0.52705 47 2S 0.28869 48 3PX 0.00234 49 3PY 0.00359 50 3PZ 0.00593 51 7 H 1S 0.52155 52 2S 0.26155 53 3PX 0.00654 54 3PY 0.00406 55 3PZ 0.00166 56 8 H 1S 0.52647 57 2S 0.28502 58 3PX 0.00612 59 3PY 0.00411 60 3PZ 0.00164 61 9 C 1S 1.99207 62 2S 0.69514 63 2PX 0.77342 64 2PY 0.69255 65 2PZ 0.62574 66 3S 0.60698 67 3PX 0.35298 68 3PY 0.27063 69 3PZ 0.19079 70 4XX -0.00814 71 4YY -0.01186 72 4ZZ -0.00609 73 4XY 0.00967 74 4XZ 0.00173 75 4YZ 0.01388 76 10 H 1S 0.52152 77 2S 0.26147 78 3PX 0.00655 79 3PY 0.00402 80 3PZ 0.00168 81 11 H 1S 0.52702 82 2S 0.28862 83 3PX 0.00234 84 3PY 0.00328 85 3PZ 0.00624 86 12 H 1S 0.52644 87 2S 0.28500 88 3PX 0.00610 89 3PY 0.00410 90 3PZ 0.00167 91 13 C 1S 1.99216 92 2S 0.70381 93 2PX 0.56927 94 2PY 0.65575 95 2PZ 0.78710 96 3S 0.47873 97 3PX 0.09687 98 3PY 0.16383 99 3PZ 0.31150 100 4XX 0.00297 101 4YY -0.00696 102 4ZZ -0.00951 103 4XY 0.02304 104 4XZ 0.00920 105 4YZ 0.01942 106 14 H 1S 0.53670 107 2S 0.29778 108 3PX 0.00114 109 3PY 0.00412 110 3PZ 0.00595 111 15 H 1S 0.53668 112 2S 0.29771 113 3PX 0.00114 114 3PY 0.00382 115 3PZ 0.00626 116 16 N 1S 1.99178 117 2S 0.78122 118 2PX 0.82308 119 2PY 0.82186 120 2PZ 0.82836 121 3S 0.89123 122 3PX 0.40700 123 3PY 0.41585 124 3PZ 0.42858 125 4XX -0.00363 126 4YY -0.00532 127 4ZZ -0.00282 128 4XY 0.01264 129 4XZ 0.00791 130 4YZ 0.01220 131 17 O 1S 1.99237 132 2S 0.89055 133 2PX 0.81757 134 2PY 0.95686 135 2PZ 1.16558 136 3S 0.98312 137 3PX 0.39757 138 3PY 0.57056 139 3PZ 0.74418 140 4XX 0.00646 141 4YY -0.00706 142 4ZZ -0.01413 143 4XY 0.01098 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47960 147 2S 0.11795 148 3PX 0.01866 149 3PY 0.01082 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919933 0.388994 0.388992 0.392237 -0.042147 -0.002983 2 H 0.388994 0.502693 -0.023734 -0.022771 0.004011 0.000013 3 H 0.388992 -0.023734 0.502831 -0.022777 -0.003442 0.003299 4 H 0.392237 -0.022771 -0.022777 0.493748 -0.003031 -0.000420 5 C -0.042147 0.004011 -0.003442 -0.003031 4.939303 0.387636 6 H -0.002983 0.000013 0.003299 -0.000420 0.387636 0.510714 7 H 0.003526 -0.000180 0.000013 0.000018 0.390785 -0.021454 8 H -0.003236 0.000023 -0.000395 0.003165 0.390348 -0.024492 9 C -0.042125 -0.003442 0.004011 -0.003003 -0.046385 0.003833 10 H 0.003520 0.000012 -0.000179 0.000018 -0.002402 0.000030 11 H -0.002974 0.003297 0.000014 -0.000421 0.003831 -0.000202 12 H -0.003228 -0.000390 0.000021 0.003150 -0.003523 0.000046 13 C -0.041683 -0.003421 -0.003440 0.003579 -0.038984 -0.002227 14 H -0.001182 -0.000774 0.004554 -0.000103 -0.007972 0.004120 15 H -0.001163 0.004544 -0.000775 -0.000104 0.005108 -0.000080 16 N 0.240348 -0.028876 -0.028916 -0.028200 0.228296 -0.029502 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002338 -0.000699 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000175 -0.000026 7 8 9 10 11 12 1 C 0.003526 -0.003236 -0.042125 0.003520 -0.002974 -0.003228 2 H -0.000180 0.000023 -0.003442 0.000012 0.003297 -0.000390 3 H 0.000013 -0.000395 0.004011 -0.000179 0.000014 0.000021 4 H 0.000018 0.003165 -0.003003 0.000018 -0.000421 0.003150 5 C 0.390785 0.390348 -0.046385 -0.002402 0.003831 -0.003523 6 H -0.021454 -0.024492 0.003833 0.000030 -0.000202 0.000046 7 H 0.467754 -0.021774 -0.002389 0.002620 0.000031 -0.000410 8 H -0.021774 0.505864 -0.003535 -0.000404 0.000044 0.003259 9 C -0.002389 -0.003535 4.939434 0.390759 0.387624 0.390349 10 H 0.002620 -0.000404 0.390759 0.467669 -0.021466 -0.021780 11 H 0.000031 0.000044 0.387624 -0.021466 0.510625 -0.024486 12 H -0.000410 0.003259 0.390349 -0.021780 -0.024486 0.505789 13 C -0.005746 0.003910 -0.038984 -0.005765 -0.002214 0.003903 14 H -0.000189 -0.000082 0.005102 0.000275 -0.000080 -0.000136 15 H 0.000272 -0.000135 -0.007933 -0.000191 0.004098 -0.000082 16 N -0.027533 -0.029394 0.228439 -0.027508 -0.029486 -0.029364 17 O 0.010255 0.000196 -0.002421 0.010281 -0.000689 0.000194 18 H -0.000242 0.000000 0.000177 -0.000242 -0.000026 0.000000 13 14 15 16 17 18 1 C -0.041683 -0.001182 -0.001163 0.240348 0.002134 -0.000130 2 H -0.003421 -0.000774 0.004544 -0.028876 0.000007 -0.000003 3 H -0.003440 0.004554 -0.000775 -0.028916 0.000007 -0.000003 4 H 0.003579 -0.000103 -0.000104 -0.028200 -0.000078 0.000004 5 C -0.038984 -0.007972 0.005108 0.228296 -0.002338 0.000175 6 H -0.002227 0.004120 -0.000080 -0.029502 -0.000699 -0.000026 7 H -0.005746 -0.000189 0.000272 -0.027533 0.010255 -0.000242 8 H 0.003910 -0.000082 -0.000135 -0.029394 0.000196 0.000000 9 C -0.038984 0.005102 -0.007933 0.228439 -0.002421 0.000177 10 H -0.005765 0.000275 -0.000191 -0.027508 0.010281 -0.000242 11 H -0.002214 -0.000080 0.004098 -0.029486 -0.000689 -0.000026 12 H 0.003903 -0.000136 -0.000082 -0.029364 0.000194 0.000000 13 C 4.703102 0.385473 0.385534 0.221535 0.251801 -0.019182 14 H 0.385473 0.577955 -0.046728 -0.036445 -0.035962 -0.002133 15 H 0.385534 -0.046728 0.577839 -0.036545 -0.035994 -0.002063 16 N 0.221535 -0.036445 -0.036545 6.878422 -0.060039 0.004694 17 O 0.251801 -0.035962 -0.035994 -0.060039 8.082820 0.299673 18 H -0.019182 -0.002133 -0.002063 0.004694 0.299673 0.356664 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179996 3 H 0.179919 4 H 0.184991 5 C -0.199268 6 H 0.172394 7 H 0.204644 8 H 0.176639 9 C -0.199512 10 H 0.204754 11 H 0.172482 12 H 0.176688 13 C 0.202809 14 H 0.154306 15 H 0.154399 16 N -0.409926 17 O -0.519148 18 H 0.362665 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346073 5 C 0.354409 9 C 0.354412 13 C 0.511514 16 N -0.409926 17 O -0.156482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2028 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8166 Y= 1.3509 Z= -0.0288 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3920 YY= -30.3506 ZZ= -31.3148 XY= -3.2062 XZ= 0.0626 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2938 YY= -1.6648 ZZ= -2.6290 XY= -3.2062 XZ= 0.0626 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7881 YYY= 0.1056 ZZZ= 0.0812 XYY= -0.8910 XXY= 9.3854 XXZ= -0.1828 XZZ= 0.5594 YZZ= -1.1563 YYZ= -0.0666 XYZ= 0.0259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4449 YYYY= -186.6169 ZZZZ= -177.3447 XXXY= -21.9781 XXXZ= 0.4097 YYYX= -0.4666 YYYZ= 0.4356 ZZZX= 0.0172 ZZZY= -0.2352 XXYY= -77.1589 XXZZ= -90.5947 YYZZ= -56.1745 XXYZ= -0.3317 YYXZ= -0.0255 ZZXY= -0.5448 N-N= 2.860265236085D+02 E-N=-1.234265782696D+03 KE= 2.866393233904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341880 29.027387 2 O -14.641373 21.960141 3 O -10.469513 15.888912 4 O -10.412824 15.883957 5 O -10.403891 15.884284 6 O -10.403869 15.883514 7 O -1.238853 2.276523 8 O -1.173847 2.059901 9 O -0.922179 1.421062 10 O -0.917078 1.418298 11 O -0.906903 1.625664 12 O -0.796910 1.572934 13 O -0.731818 1.476344 14 O -0.699672 1.186751 15 O -0.699185 1.413755 16 O -0.661039 1.437959 17 O -0.639182 1.176363 18 O -0.602739 1.154593 19 O -0.589619 1.239305 20 O -0.584222 1.427900 21 O -0.574607 1.178652 22 O -0.571224 1.185354 23 O -0.570997 1.295483 24 O -0.540909 2.048410 25 O -0.466269 2.196214 26 V -0.119949 1.131006 27 V -0.091790 1.447754 28 V -0.064463 1.291841 29 V -0.064349 1.254267 30 V -0.059893 1.836245 31 V -0.044764 1.483335 32 V -0.024501 1.344810 33 V -0.019858 1.485697 34 V -0.014088 1.510592 35 V -0.004928 1.217327 36 V -0.004630 0.954863 37 V 0.003341 1.253754 38 V 0.015237 1.318667 39 V 0.022030 1.274923 40 V 0.040112 1.084116 41 V 0.052689 1.138564 42 V 0.064807 1.969074 43 V 0.290430 1.779974 44 V 0.299341 1.803831 45 V 0.302805 1.832089 46 V 0.324458 1.761910 47 V 0.331934 2.415599 48 V 0.375653 2.472281 49 V 0.420361 1.799394 50 V 0.426922 1.847301 51 V 0.470677 1.902115 52 V 0.520450 2.341993 53 V 0.554131 2.677459 54 V 0.556716 2.666987 55 V 0.579936 2.428835 56 V 0.621897 2.508791 57 V 0.624439 2.289883 58 V 0.639729 2.283994 59 V 0.671810 2.357867 60 V 0.674263 2.183033 61 V 0.691693 2.363495 62 V 0.700298 2.308970 63 V 0.712553 2.377384 64 V 0.721819 2.394042 65 V 0.728995 2.427903 66 V 0.735634 2.570834 67 V 0.745580 2.435928 68 V 0.753278 2.488067 69 V 0.780627 2.506426 70 V 0.784779 2.517945 71 V 0.848252 2.865184 72 V 0.893192 2.926603 73 V 1.003880 2.537080 74 V 1.045199 2.355122 75 V 1.136114 2.515938 76 V 1.160868 2.800583 77 V 1.249455 2.413891 78 V 1.279998 2.545447 79 V 1.293354 2.551366 80 V 1.311563 2.564675 81 V 1.312442 2.582560 82 V 1.419770 2.740154 83 V 1.449965 2.715947 84 V 1.560235 3.155760 85 V 1.621588 3.233971 86 V 1.624012 3.019195 87 V 1.636877 3.187814 88 V 1.645245 3.120209 89 V 1.657161 3.001983 90 V 1.670583 3.363918 91 V 1.682452 3.469063 92 V 1.708764 3.256943 93 V 1.766770 3.090085 94 V 1.790260 3.328235 95 V 1.829089 2.920493 96 V 1.829293 2.879883 97 V 1.846283 2.865694 98 V 1.868539 3.212035 99 V 1.869768 3.231560 100 V 1.882326 3.363136 101 V 1.912465 3.235290 102 V 1.919890 3.514840 103 V 1.926252 3.294519 104 V 1.929460 3.212434 105 V 1.935350 3.166411 106 V 1.970655 3.355930 107 V 2.099442 3.443522 108 V 2.117218 3.453668 109 V 2.158133 3.542376 110 V 2.214877 3.349029 111 V 2.234262 3.362311 112 V 2.239545 3.690692 113 V 2.351853 3.580332 114 V 2.374512 3.659061 115 V 2.407023 3.745493 116 V 2.433914 3.653415 117 V 2.451017 3.654943 118 V 2.468552 3.659408 119 V 2.469582 3.702125 120 V 2.474784 3.677134 121 V 2.498980 3.656502 122 V 2.507559 3.847799 123 V 2.540395 3.893583 124 V 2.633458 3.879550 125 V 2.673446 3.794909 126 V 2.689714 4.334939 127 V 2.701301 4.028847 128 V 2.713333 4.014532 129 V 2.743943 4.161331 130 V 2.746077 4.171857 131 V 2.753996 4.169614 132 V 2.834487 4.384154 133 V 2.982199 4.939323 134 V 3.046080 4.962172 135 V 3.055938 4.959761 136 V 3.074285 5.011607 137 V 3.214290 5.057936 138 V 3.220732 5.059082 139 V 3.230644 5.204739 140 V 3.243912 5.087880 141 V 3.249025 5.207868 142 V 3.280443 6.126505 143 V 3.311876 5.132916 144 V 3.324799 5.143995 145 V 3.838610 9.733519 146 V 4.004856 10.378002 147 V 4.326902 10.238415 148 V 4.335752 10.145010 149 V 4.343278 10.119828 150 V 4.345324 10.146702 Total kinetic energy from orbitals= 2.866393233904D+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) MO Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28978 2 C 1 S Val( 2S) 1.11281 -0.47431 3 C 1 S Ryd( 3S) 0.00115 1.11912 4 C 1 S Ryd( 4S) 0.00002 4.13629 5 C 1 px Val( 2p) 0.97543 -0.27672 6 C 1 px Ryd( 3p) 0.00302 0.44881 7 C 1 py Val( 2p) 1.10032 -0.28568 8 C 1 py Ryd( 3p) 0.00323 0.47775 9 C 1 pz Val( 2p) 1.28643 -0.30008 10 C 1 pz Ryd( 3p) 0.00296 0.52819 11 C 1 dxy Ryd( 3d) 0.00132 2.20138 12 C 1 dxz Ryd( 3d) 0.00017 1.86256 13 C 1 dyz Ryd( 3d) 0.00096 2.33462 14 C 1 dx2y2 Ryd( 3d) 0.00038 1.96483 15 C 1 dz2 Ryd( 3d) 0.00091 2.17862 16 H 2 S Val( 1S) 0.73083 -0.09209 17 H 2 S Ryd( 2S) 0.00061 0.47860 18 H 2 px Ryd( 2p) 0.00006 2.12315 19 H 2 py Ryd( 2p) 0.00018 2.35857 20 H 2 pz Ryd( 2p) 0.00027 2.62769 21 H 3 S Val( 1S) 0.73089 -0.09221 22 H 3 S Ryd( 2S) 0.00061 0.47879 23 H 3 px Ryd( 2p) 0.00006 2.12298 24 H 3 py Ryd( 2p) 0.00019 2.39037 25 H 3 pz Ryd( 2p) 0.00025 2.59577 26 H 4 S Val( 1S) 0.72506 -0.08761 27 H 4 S Ryd( 2S) 0.00050 0.47567 28 H 4 px Ryd( 2p) 0.00032 2.61187 29 H 4 py Ryd( 2p) 0.00011 2.33447 30 H 4 pz Ryd( 2p) 0.00006 2.17380 31 C 5 S Cor( 1S) 1.99946 -10.28094 32 C 5 S Val( 2S) 1.11676 -0.46692 33 C 5 S Ryd( 3S) 0.00136 1.11720 34 C 5 S Ryd( 4S) 0.00002 4.14425 35 C 5 px Val( 2p) 1.29381 -0.29132 36 C 5 px Ryd( 3p) 0.00344 0.53657 37 C 5 py Val( 2p) 1.13509 -0.28027 38 C 5 py Ryd( 3p) 0.00342 0.49574 39 C 5 pz Val( 2p) 0.92759 -0.26441 40 C 5 pz Ryd( 3p) 0.00318 0.44624 41 C 5 dxy Ryd( 3d) 0.00089 2.35323 42 C 5 dxz Ryd( 3d) 0.00015 1.86985 43 C 5 dyz Ryd( 3d) 0.00134 2.21357 44 C 5 dx2y2 Ryd( 3d) 0.00045 1.99369 45 C 5 dz2 Ryd( 3d) 0.00087 2.15311 46 H 6 S Val( 1S) 0.73537 -0.08821 47 H 6 S Ryd( 2S) 0.00050 0.48561 48 H 6 px Ryd( 2p) 0.00006 2.17962 49 H 6 py Ryd( 2p) 0.00013 2.38274 50 H 6 pz Ryd( 2p) 0.00032 2.56492 51 H 7 S Val( 1S) 0.71318 -0.06493 52 H 7 S Ryd( 2S) 0.00090 0.50206 53 H 7 px Ryd( 2p) 0.00030 2.62623 54 H 7 py Ryd( 2p) 0.00017 2.41146 55 H 7 pz Ryd( 2p) 0.00006 2.13584 56 H 8 S Val( 1S) 0.73287 -0.08592 57 H 8 S Ryd( 2S) 0.00050 0.48332 58 H 8 px Ryd( 2p) 0.00026 2.63551 59 H 8 py Ryd( 2p) 0.00018 2.37137 60 H 8 pz Ryd( 2p) 0.00005 2.12170 61 C 9 S Cor( 1S) 1.99946 -10.28093 62 C 9 S Val( 2S) 1.11672 -0.46690 63 C 9 S Ryd( 3S) 0.00136 1.11685 64 C 9 S Ryd( 4S) 0.00002 4.14433 65 C 9 px Val( 2p) 1.29391 -0.29133 66 C 9 px Ryd( 3p) 0.00344 0.53638 67 C 9 py Val( 2p) 1.11079 -0.27842 68 C 9 py Ryd( 3p) 0.00343 0.48979 69 C 9 pz Val( 2p) 0.95201 -0.26621 70 C 9 pz Ryd( 3p) 0.00317 0.45221 71 C 9 dxy Ryd( 3d) 0.00089 2.35196 72 C 9 dxz Ryd( 3d) 0.00016 1.87130 73 C 9 dyz Ryd( 3d) 0.00137 2.20560 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.98753 75 C 9 dz2 Ryd( 3d) 0.00082 2.16686 76 H 10 S Val( 1S) 0.71313 -0.06492 77 H 10 S Ryd( 2S) 0.00090 0.50220 78 H 10 px Ryd( 2p) 0.00030 2.62771 79 H 10 py Ryd( 2p) 0.00017 2.40731 80 H 10 pz Ryd( 2p) 0.00005 2.13871 81 H 11 S Val( 1S) 0.73531 -0.08811 82 H 11 S Ryd( 2S) 0.00050 0.48547 83 H 11 px Ryd( 2p) 0.00006 2.17965 84 H 11 py Ryd( 2p) 0.00012 2.34710 85 H 11 pz Ryd( 2p) 0.00033 2.60071 86 H 12 S Val( 1S) 0.73282 -0.08589 87 H 12 S Ryd( 2S) 0.00050 0.48323 88 H 12 px Ryd( 2p) 0.00026 2.63369 89 H 12 py Ryd( 2p) 0.00018 2.36966 90 H 12 pz Ryd( 2p) 0.00005 2.12522 91 C 13 S Cor( 1S) 1.99938 -10.35791 92 C 13 S Val( 2S) 1.01715 -0.45743 93 C 13 S Ryd( 3S) 0.00451 1.05947 94 C 13 S Ryd( 4S) 0.00007 4.14798 95 C 13 px Val( 2p) 0.68088 -0.26714 96 C 13 px Ryd( 3p) 0.00343 0.43735 97 C 13 py Val( 2p) 0.92324 -0.27698 98 C 13 py Ryd( 3p) 0.00369 0.46387 99 C 13 pz Val( 2p) 1.26143 -0.30454 100 C 13 pz Ryd( 3p) 0.00415 0.63596 101 C 13 dxy Ryd( 3d) 0.00235 2.10318 102 C 13 dxz Ryd( 3d) 0.00124 1.84793 103 C 13 dyz Ryd( 3d) 0.00185 2.31567 104 C 13 dx2y2 Ryd( 3d) 0.00145 1.96828 105 C 13 dz2 Ryd( 3d) 0.00122 2.11231 106 H 14 S Val( 1S) 0.76416 -0.11003 107 H 14 S Ryd( 2S) 0.00144 0.46568 108 H 14 px Ryd( 2p) 0.00006 2.15017 109 H 14 py Ryd( 2p) 0.00020 2.45518 110 H 14 pz Ryd( 2p) 0.00033 2.59145 111 H 15 S Val( 1S) 0.76409 -0.10988 112 H 15 S Ryd( 2S) 0.00144 0.46552 113 H 15 px Ryd( 2p) 0.00006 2.15037 114 H 15 py Ryd( 2p) 0.00019 2.42745 115 H 15 pz Ryd( 2p) 0.00035 2.61923 116 N 16 S Cor( 1S) 1.99949 -14.47235 117 N 16 S Val( 2S) 1.26412 -0.81684 118 N 16 S Ryd( 3S) 0.00086 1.53612 119 N 16 S Ryd( 4S) 0.00001 3.89338 120 N 16 px Val( 2p) 1.34254 -0.49416 121 N 16 px Ryd( 3p) 0.00069 0.79651 122 N 16 py Val( 2p) 1.34777 -0.49328 123 N 16 py Ryd( 3p) 0.00079 0.80867 124 N 16 pz Val( 2p) 1.35192 -0.49180 125 N 16 pz Ryd( 3p) 0.00037 0.80503 126 N 16 dxy Ryd( 3d) 0.00112 2.15398 127 N 16 dxz Ryd( 3d) 0.00071 1.72439 128 N 16 dyz Ryd( 3d) 0.00103 2.14308 129 N 16 dx2y2 Ryd( 3d) 0.00062 1.81898 130 N 16 dz2 Ryd( 3d) 0.00101 2.04718 131 O 17 S Cor( 1S) 1.99980 -19.15535 132 O 17 S Val( 2S) 1.67507 -1.06780 133 O 17 S Ryd( 3S) 0.00109 1.35503 134 O 17 S Ryd( 4S) 0.00002 3.51400 135 O 17 px Val( 2p) 1.43572 -0.46816 136 O 17 px Ryd( 3p) 0.00216 1.03842 137 O 17 py Val( 2p) 1.68112 -0.49040 138 O 17 py Ryd( 3p) 0.00091 0.94668 139 O 17 pz Val( 2p) 1.95255 -0.48126 140 O 17 pz Ryd( 3p) 0.00264 0.86446 141 O 17 dxy Ryd( 3d) 0.00127 2.61819 142 O 17 dxz Ryd( 3d) 0.00004 1.84905 143 O 17 dyz Ryd( 3d) 0.00182 1.81218 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03681 145 O 17 dz2 Ryd( 3d) 0.00084 2.11638 146 H 18 S Val( 1S) 0.46488 -0.00417 147 H 18 S Ryd( 2S) 0.00048 0.44100 148 H 18 px Ryd( 2p) 0.00095 2.73117 149 H 18 py Ryd( 2p) 0.00083 2.41014 150 H 18 pz Ryd( 2p) 0.00095 2.12784 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48857 1.99946 4.47499 0.01412 6.48857 H 2 0.26806 0.00000 0.73083 0.00111 0.73194 H 3 0.26800 0.00000 0.73089 0.00111 0.73200 H 4 0.27394 0.00000 0.72506 0.00100 0.72606 C 5 -0.48784 1.99946 4.47326 0.01512 6.48784 H 6 0.26362 0.00000 0.73537 0.00101 0.73638 H 7 0.28540 0.00000 0.71318 0.00142 0.71460 H 8 0.26614 0.00000 0.73287 0.00100 0.73386 C 9 -0.48802 1.99946 4.47344 0.01512 6.48802 H 10 0.28545 0.00000 0.71313 0.00142 0.71455 H 11 0.26368 0.00000 0.73531 0.00101 0.73632 H 12 0.26619 0.00000 0.73282 0.00100 0.73381 C 13 0.09396 1.99938 3.88270 0.02396 5.90604 H 14 0.23381 0.00000 0.76416 0.00203 0.76619 H 15 0.23388 0.00000 0.76409 0.00203 0.76612 N 16 -0.31306 1.99949 5.30634 0.00722 7.31306 O 17 -0.75654 1.99980 6.74447 0.01228 8.75654 H 18 0.53190 0.00000 0.46488 0.00321 0.46810 ======================================================================= * Total * 1.00000 11.99705 37.89778 0.10517 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89778 ( 99.7310% of 38) Natural Minimal Basis 49.89483 ( 99.7897% of 50) Natural Rydberg Basis 0.10517 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.74) H 7 1S( 0.71) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.71) H 11 1S( 0.74) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.76) N 16 [core]2S( 1.26)2p( 4.04) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72126 0.27874 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72422 ( 99.274% of 38) ================== ============================ Total Lewis 49.72126 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21806 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27874 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99101) BD ( 1) C 1 - H 2 ( 63.44%) 0.7965* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0406 0.0228 0.4658 0.0078 -0.7187 0.0116 -0.0030 0.0042 -0.0169 -0.0046 0.0139 ( 36.56%) 0.6047* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0140 0.0180 2. (1.99099) BD ( 1) C 1 - H 3 ( 63.43%) 0.7964* C 1 s( 26.36%)p 2.79( 73.59%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0414 0.0228 0.5012 0.0072 0.6945 -0.0119 -0.0033 -0.0041 0.0177 -0.0055 0.0124 ( 36.57%) 0.6047* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0149 -0.0173 3. (1.99042) BD ( 1) C 1 - H 4 ( 63.69%) 0.7981* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 0.7058 0.0071 -0.4862 0.0249 0.0126 -0.0007 -0.0194 0.0005 -0.0004 0.0033 -0.0109 ( 36.31%) 0.6026* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 -0.0003 4. (1.98421) BD ( 1) C 1 - N 16 ( 33.88%) 0.5820* C 1 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0132 0.0006 0.0335 -0.0008 -0.0007 0.0090 -0.0205 ( 66.12%) 0.8132* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5281 -0.0020 -0.0132 0.0000 0.0153 -0.0004 -0.0003 0.0030 -0.0096 5. (1.99104) BD ( 1) C 5 - H 6 ( 63.20%) 0.7950* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0034 0.0002 0.5366 -0.0244 0.6699 0.0120 0.0002 0.0003 0.0203 -0.0097 0.0057 ( 36.80%) 0.6067* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0105 -0.0205 6. (1.99083) BD ( 1) C 5 - H 7 ( 64.35%) 0.8022* C 5 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 -0.5207 -0.0033 0.0003 0.6959 -0.0124 0.4935 0.0037 -0.0006 -0.0207 -0.0171 -0.0027 -0.0022 -0.0080 0.0110 ( 35.65%) 0.5971* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0135 0.0027 7. (1.99029) BD ( 1) C 5 - H 8 ( 63.30%) 0.7956* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7173 -0.0117 -0.4684 -0.0077 -0.0219 0.0222 -0.0169 -0.0038 0.0026 0.0100 -0.0111 ( 36.70%) 0.6058* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0142 -0.0032 8. (1.98417) BD ( 1) C 5 - N 16 ( 33.36%) 0.5776* C 5 s( 20.27%)p 3.92( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0237 -0.0023 0.0185 -0.0008 -0.4971 -0.0198 0.7395 0.0317 0.0008 -0.0008 0.0327 0.0110 -0.0215 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0156 -0.0013 0.4794 0.0006 -0.7194 0.0006 0.0004 -0.0004 0.0137 0.0040 -0.0097 9. (1.99082) BD ( 1) C 9 - H 10 ( 64.35%) 0.8022* C 9 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6972 0.0124 -0.4912 -0.0047 0.0231 -0.0204 0.0169 -0.0035 -0.0027 0.0083 -0.0108 ( 35.65%) 0.5971* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 0.0020 10. (1.99104) BD ( 1) C 9 - H 11 ( 63.20%) 0.7950* C 9 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 0.0060 0.0002 0.5018 -0.0249 -0.6964 -0.0107 0.0002 -0.0004 -0.0201 -0.0086 0.0075 ( 36.80%) 0.6066* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0001 -0.0094 0.0210 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.30%) 0.7956* C 9 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7160 -0.0117 -0.4685 -0.0088 0.0470 -0.0218 -0.0167 0.0047 -0.0031 0.0101 -0.0109 ( 36.70%) 0.6058* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0144 0.0025 12. (1.98418) BD ( 1) C 9 - N 16 ( 33.36%) 0.5776* C 9 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 -0.0185 0.0009 0.5340 0.0214 0.7132 0.0307 -0.0009 -0.0008 0.0339 -0.0127 0.0186 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 0.0158 0.0013 -0.5152 -0.0005 -0.6941 0.0006 -0.0004 -0.0004 0.0143 -0.0047 0.0085 13. (1.98965) BD ( 1) C 13 - H 14 ( 62.41%) 0.7900* C 13 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0041 -0.0182 0.4854 0.0026 0.6946 -0.0221 0.0014 0.0046 0.0197 -0.0066 0.0138 ( 37.59%) 0.6131* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0147 -0.0182 14. (1.98966) BD ( 1) C 13 - H 15 ( 62.42%) 0.7900* C 13 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 0.0041 -0.0182 0.4502 0.0037 -0.7179 0.0219 0.0012 -0.0046 -0.0188 -0.0057 0.0154 ( 37.58%) 0.6131* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0138 0.0189 15. (1.98119) BD ( 1) C 13 - N 16 ( 33.62%) 0.5798* C 13 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5201 0.0089 -0.0130 -0.0002 0.0356 -0.0009 0.0006 -0.0112 0.0200 ( 66.38%) 0.8148* N 16 s( 24.35%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0121 0.0000 0.0152 -0.0004 0.0002 -0.0063 0.0094 16. (1.99652) BD ( 1) C 13 - O 17 ( 34.17%) 0.5846* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0376 -0.5353 -0.0264 0.0134 0.0006 0.0416 -0.0011 -0.0009 0.0071 -0.0238 ( 65.83%) 0.8114* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5635 0.0030 -0.0141 -0.0001 0.0198 -0.0005 -0.0009 -0.0086 -0.0180 17. (1.98020) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4612 0.0169 -0.0017 0.7868 0.0310 -0.4074 0.0148 0.0075 -0.0004 0.0216 -0.0004 0.0007 0.0074 0.0144 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 -0.0437 0.0188 -0.0003 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 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. (1.99938) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96290) LP ( 1) O 17 s( 48.32%)p 1.07( 51.62%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 0.0355 -0.0101 -0.7175 0.0059 0.0053 0.0000 0.0028 -0.0001 0.0005 0.0251 0.0063 25. (1.95482) LP ( 2) O 17 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0076 0.0001 0.0000 0.0026 -0.0001 0.0148 -0.0002 0.9993 -0.0134 0.0001 0.0012 0.0300 -0.0004 -0.0011 26. (0.00302) RY*( 1) C 1 s( 0.46%)p99.99( 90.10%)d20.65( 9.44%) 0.0000 0.0012 0.0676 0.0012 -0.0188 -0.5402 0.0142 0.7792 -0.0008 -0.0374 -0.1085 0.0064 0.0085 0.2771 -0.0760 27. (0.00298) RY*( 2) C 1 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0105 0.0007 0.0383 0.0210 0.9458 -0.0066 -0.1890 -0.2596 0.0116 0.0099 28. (0.00110) RY*( 3) C 1 s( 63.09%)p 0.55( 34.74%)d 0.03( 2.17%) 0.0000 -0.0062 0.7942 0.0113 -0.0308 0.5106 -0.0275 0.2915 0.0006 -0.0070 0.1246 -0.0031 -0.0032 0.0076 -0.0781 29. (0.00027) RY*( 4) C 1 s( 34.01%)p 1.86( 63.11%)d 0.08( 2.88%) 0.0000 0.0159 0.5507 0.1912 0.0273 -0.6208 0.0224 -0.4943 -0.0005 0.0122 0.1250 -0.0032 -0.0020 0.0712 -0.0899 30. (0.00003) RY*( 5) C 1 s( 0.92%)p 9.59( 8.83%)d97.99( 90.24%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 3.84%)d25.04( 96.16%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 6.55%)d14.27( 93.45%) 33. (0.00002) RY*( 8) C 1 s( 3.62%)p 0.23( 0.83%)d26.42( 95.55%) 34. (0.00001) RY*( 9) C 1 s( 2.78%)p 0.07( 0.20%)d34.85( 97.02%) 35. (0.00000) RY*(10) C 1 s( 95.09%)p 0.03( 2.48%)d 0.03( 2.43%) 36. (0.00061) RY*( 1) H 2 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0128 -0.0326 37. (0.00005) RY*( 2) H 2 s( 0.09%)p99.99( 99.91%) 38. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 39. (0.00000) RY*( 4) H 2 s( 0.22%)p99.99( 99.78%) 40. (0.00061) RY*( 1) H 3 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0391 0.0146 0.0318 41. (0.00005) RY*( 2) H 3 s( 0.09%)p99.99( 99.91%) 42. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 43. (0.00000) RY*( 4) H 3 s( 0.22%)p99.99( 99.78%) 44. (0.00050) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0377 -0.0246 0.0005 45. (0.00005) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 46. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.24%)p99.99( 99.76%) 48. (0.00354) RY*( 1) C 5 s( 1.59%)p58.01( 92.38%)d 3.78( 6.02%) 0.0000 -0.0026 0.1260 -0.0073 0.0156 0.8121 -0.0032 -0.4921 -0.0139 -0.1473 0.1587 -0.1282 0.0571 0.0335 0.1193 49. (0.00306) RY*( 2) C 5 s( 0.02%)p99.99( 90.98%)d99.99( 9.01%) 0.0000 0.0001 0.0127 -0.0015 -0.0125 -0.4996 -0.0147 -0.6875 -0.0102 -0.4325 -0.1222 0.1026 0.1250 0.0600 0.2130 50. (0.00166) RY*( 3) C 5 s( 51.69%)p 0.89( 45.77%)d 0.05( 2.54%) 0.0000 -0.0071 0.7189 0.0009 -0.0060 -0.1320 0.0268 -0.2725 -0.0368 0.6032 -0.0796 0.0619 -0.1217 -0.0187 -0.0065 51. (0.00030) RY*( 4) C 5 s( 42.74%)p 1.17( 50.13%)d 0.17( 7.13%) 0.0000 0.0150 0.6291 0.1773 0.0046 -0.0101 -0.0173 0.3716 0.0267 -0.6017 0.0875 -0.0661 -0.1840 -0.0879 0.1330 52. (0.00005) RY*( 5) C 5 s( 1.16%)p 6.52( 7.60%)d78.32( 91.24%) 53. (0.00002) RY*( 6) C 5 s( 14.11%)p 0.15( 2.16%)d 5.93( 83.73%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 55. (0.00001) RY*( 8) C 5 s( 3.55%)p 0.44( 1.56%)d26.75( 94.89%) 56. (0.00002) RY*( 9) C 5 s( 0.90%)p 8.03( 7.25%)d99.99( 91.85%) 57. (0.00000) RY*(10) C 5 s( 84.21%)p 0.03( 2.42%)d 0.16( 13.37%) 58. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0020 0.0119 0.0373 59. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.21%)p99.99( 99.79%) 62. (0.00091) RY*( 1) H 7 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0649 0.0617 63. (0.00007) RY*( 2) H 7 s( 1.25%)p78.83( 98.75%) 64. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 65. (0.00001) RY*( 4) H 7 s( 0.11%)p99.99( 99.89%) 66. (0.00050) RY*( 1) H 8 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0245 -0.0270 0.0159 67. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 68. (0.00005) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 69. (0.00000) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 70. (0.00354) RY*( 1) C 9 s( 1.58%)p58.41( 92.38%)d 3.82( 6.03%) 0.0000 -0.0026 0.1255 -0.0073 0.0156 0.8108 -0.0025 -0.4856 0.0141 0.1737 0.1649 0.1197 -0.0448 0.0362 0.1245 71. (0.00307) RY*( 2) C 9 s( 0.02%)p99.99( 90.99%)d99.99( 8.99%) 0.0000 0.0001 0.0124 -0.0014 -0.0125 -0.5018 -0.0141 -0.6636 0.0110 0.4662 -0.1274 -0.0967 -0.1024 0.0655 0.2226 72. (0.00166) RY*( 3) C 9 s( 51.65%)p 0.89( 45.82%)d 0.05( 2.53%) 0.0000 -0.0070 0.7187 0.0009 -0.0060 -0.1316 0.0287 -0.3033 0.0355 -0.5889 -0.0823 -0.0574 0.1195 -0.0252 -0.0170 73. (0.00030) RY*( 4) C 9 s( 42.79%)p 1.17( 50.10%)d 0.17( 7.11%) 0.0000 0.0150 0.6294 0.1775 0.0046 -0.0102 -0.0186 0.4015 -0.0258 0.5820 0.0904 0.0614 0.1904 -0.0969 0.1162 74. (0.00005) RY*( 5) C 9 s( 1.17%)p 6.50( 7.58%)d78.26( 91.25%) 75. (0.00002) RY*( 6) C 9 s( 14.15%)p 0.12( 1.65%)d 5.95( 84.20%) 76. (0.00001) RY*( 7) C 9 s( 0.06%)p20.56( 1.32%)d99.99( 98.62%) 77. (0.00001) RY*( 8) C 9 s( 2.32%)p 0.86( 1.99%)d41.30( 95.69%) 78. (0.00001) RY*( 9) C 9 s( 1.77%)p 3.46( 6.14%)d51.94( 92.08%) 79. (0.00000) RY*(10) C 9 s( 84.47%)p 0.03( 2.37%)d 0.16( 13.16%) 80. (0.00091) RY*( 1) H 10 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0678 -0.0584 81. (0.00007) RY*( 2) H 10 s( 1.25%)p78.93( 98.75%) 82. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00001) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 84. (0.00050) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0018 0.0098 -0.0381 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( 0.21%)p99.99( 99.79%) 88. (0.00050) RY*( 1) H 12 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0243 -0.0279 -0.0147 89. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 91. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 92. (0.00465) RY*( 1) C 13 s( 37.66%)p 1.35( 50.73%)d 0.31( 11.61%) 0.0000 0.0167 0.6113 -0.0509 -0.0087 -0.0679 -0.0513 0.7069 0.0013 -0.0166 0.1857 -0.0049 -0.0074 -0.2854 0.0121 93. (0.00339) RY*( 2) C 13 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 -0.0001 0.0015 0.0003 0.0001 -0.0027 -0.0009 -0.0247 -0.0309 -0.9404 -0.0072 -0.3110 0.1312 -0.0056 -0.0054 94. (0.00288) RY*( 3) C 13 s( 8.39%)p 8.15( 68.33%)d 2.78( 23.28%) 0.0000 -0.0206 0.2843 0.0510 0.0255 -0.6584 -0.0171 -0.4985 0.0007 0.0164 -0.0034 -0.0007 -0.0123 -0.4769 0.0724 95. (0.00201) RY*( 4) C 13 s( 0.00%)p 1.00( 1.47%)d67.25( 98.53%) 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0013 -0.0008 -0.0050 -0.0280 -0.1176 0.0167 0.6685 0.7326 -0.0200 -0.0318 96. (0.00090) RY*( 5) C 13 s( 32.62%)p 0.06( 1.86%)d 2.01( 65.53%) 0.0000 0.0073 0.5649 0.0841 -0.0437 -0.0579 -0.0172 -0.1140 0.0004 0.0028 -0.6021 0.0135 0.0101 0.5358 -0.0732 97. (0.00044) RY*( 6) C 13 s( 8.50%)p 7.54( 64.06%)d 3.23( 27.44%) 0.0000 0.0247 0.2902 -0.0137 -0.0381 0.7279 -0.0180 -0.3300 0.0005 0.0083 -0.1667 0.0032 -0.0046 -0.4616 0.1829 98. (0.00017) RY*( 7) C 13 s( 30.90%)p 0.32( 9.94%)d 1.91( 59.16%) 0.0000 0.0002 0.2986 0.4688 0.0252 0.1559 0.0099 -0.2727 -0.0002 0.0067 0.6374 -0.0156 -0.0108 0.2409 -0.3563 99. (0.00002) RY*( 8) C 13 s( 1.61%)p 0.30( 0.48%)d60.93( 97.91%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 10.00%)d 9.00( 89.99%) 101. (0.00000) RY*(10) C 13 s( 80.13%)p 0.07( 5.27%)d 0.18( 14.60%) 102. (0.00149) RY*( 1) H 14 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0845 0.0150 0.1132 103. (0.00007) RY*( 2) H 14 s( 0.01%)p 1.00( 99.99%) 104. (0.00004) RY*( 3) H 14 s( 1.50%)p65.49( 98.50%) 105. (0.00001) RY*( 4) H 14 s( 0.56%)p99.99( 99.44%) 106. (0.00149) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0842 0.0091 -0.1140 107. (0.00007) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 108. (0.00004) RY*( 3) H 15 s( 1.50%)p65.59( 98.50%) 109. (0.00001) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 110. (0.00123) RY*( 1) N 16 s( 0.27%)p99.99( 88.83%)d39.76( 10.90%) 0.0000 -0.0006 -0.0133 0.0506 0.0033 0.6207 0.0046 0.7089 -0.0001 -0.0187 -0.1768 0.0046 -0.0034 -0.2596 0.1014 111. (0.00091) RY*( 2) N 16 s( 89.76%)p 0.09( 7.64%)d 0.03( 2.59%) 0.0000 0.0013 0.9474 -0.0083 0.0028 0.2218 -0.0036 -0.1649 0.0001 0.0038 -0.0823 0.0013 -0.0054 0.0333 -0.1342 112. (0.00073) RY*( 3) N 16 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%) 0.0000 0.0000 0.0008 0.0001 0.0000 -0.0004 0.0000 0.0072 0.0012 0.2513 0.0235 0.9643 0.0794 -0.0018 -0.0056 113. (0.00067) RY*( 4) N 16 s( 0.60%)p 0.45( 0.27%)d99.99( 99.13%) 0.0000 0.0002 0.0748 0.0197 0.0040 0.0500 0.0104 0.0074 -0.0003 -0.0003 -0.1351 0.0048 0.0508 0.5505 0.8170 114. (0.00058) RY*( 5) N 16 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0017 0.0002 -0.0002 0.0003 0.0006 0.0030 0.0197 0.0845 0.0041 -0.1040 0.9895 -0.0304 -0.0400 115. (0.00058) RY*( 6) N 16 s( 3.03%)p 0.90( 2.74%)d31.11( 94.23%) 0.0000 0.0012 0.1737 0.0108 -0.0192 -0.0769 0.0071 0.1450 -0.0004 -0.0055 0.8776 -0.0198 -0.0015 -0.2699 0.3144 116. (0.00035) RY*( 7) N 16 s( 0.22%)p77.60( 16.76%)d99.99( 83.02%) 0.0000 0.0004 0.0107 0.0452 -0.0039 -0.0030 -0.0150 0.4091 0.0004 -0.0016 0.3134 -0.0116 0.0008 0.7303 -0.4456 117. (0.00034) RY*( 8) N 16 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0022 0.0002 0.0230 -0.0012 0.9639 -0.0088 -0.2422 -0.1076 -0.0047 0.0100 118. (0.00027) RY*( 9) N 16 s( 7.10%)p11.68( 82.92%)d 1.41( 9.98%) 0.0000 0.0033 0.2573 0.0692 0.0076 -0.7460 0.0030 0.5218 -0.0001 -0.0167 -0.2722 0.0067 -0.0002 -0.1449 0.0682 119. (0.00001) RY*(10) N 16 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0005 0.0001 0.0000 -0.0020 -0.0002 -0.0234 -0.0094 -0.9855 -0.0026 -0.1118 -0.1247 0.0030 0.0054 121. (0.00117) RY*( 2) O 17 s( 21.17%)p 3.37( 71.36%)d 0.35( 7.47%) 0.0000 -0.0064 0.4600 -0.0082 -0.0009 -0.5773 0.0079 0.6165 -0.0002 -0.0133 0.1558 -0.0032 -0.0041 -0.2232 0.0233 122. (0.00014) RY*( 3) O 17 s( 24.45%)p 2.88( 70.46%)d 0.21( 5.09%) 0.0000 -0.0096 0.4886 0.0755 0.0221 -0.4572 0.0040 -0.7034 -0.0001 0.0178 -0.1387 0.0032 -0.0015 0.1338 -0.1174 123. (0.00005) RY*( 4) O 17 s( 52.62%)p 0.84( 44.37%)d 0.06( 3.01%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 125. (0.00002) RY*( 6) O 17 s( 1.15%)p 5.89( 6.77%)d80.19( 92.08%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.35%)p 0.00( 0.25%)d 0.01( 1.41%) 128. (0.00000) RY*( 9) O 17 s( 0.84%)p 7.12( 5.95%)d99.99( 93.21%) 129. (0.00001) RY*(10) O 17 s( 1.43%)p 0.74( 1.05%)d68.06( 97.51%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0020 0.0226 0.9997 131. (0.00071) RY*( 2) H 18 s( 4.73%)p20.16( 95.27%) 0.0076 0.2173 0.2388 0.9462 -0.0223 132. (0.00050) RY*( 3) H 18 s( 89.66%)p 0.12( 10.34%) 0.0111 0.9468 -0.2870 -0.1450 0.0021 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.12( 94.16%) 134. (0.00511) BD*( 1) C 1 - H 2 ( 36.56%) 0.6047* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0406 -0.0228 -0.4658 -0.0078 0.7187 -0.0116 0.0030 -0.0042 0.0169 0.0046 -0.0139 ( 63.44%) -0.7965* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0140 -0.0180 135. (0.00510) BD*( 1) C 1 - H 3 ( 36.57%) 0.6047* C 1 s( 26.36%)p 2.79( 73.59%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0414 -0.0228 -0.5012 -0.0072 -0.6945 0.0119 0.0033 0.0041 -0.0177 0.0055 -0.0124 ( 63.43%) -0.7964* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0149 0.0173 136. (0.00436) BD*( 1) C 1 - H 4 ( 36.31%) 0.6026* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 -0.7058 -0.0071 0.4862 -0.0249 -0.0126 0.0007 0.0194 -0.0005 0.0004 -0.0033 0.0109 ( 63.69%) -0.7981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0003 137. (0.01577) BD*( 1) C 1 - N 16 ( 66.12%) 0.8132* C 1 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0132 0.0006 0.0335 -0.0008 -0.0007 0.0090 -0.0205 ( 33.88%) -0.5820* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5281 -0.0020 -0.0132 0.0000 0.0153 -0.0004 -0.0003 0.0030 -0.0096 138. (0.00472) BD*( 1) C 5 - H 6 ( 36.80%) 0.6067* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0034 -0.0002 -0.5366 0.0244 -0.6699 -0.0120 -0.0002 -0.0003 -0.0203 0.0097 -0.0057 ( 63.20%) -0.7950* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0105 0.0205 139. (0.00591) BD*( 1) C 5 - H 7 ( 35.65%) 0.5971* C 5 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 0.5207 0.0033 -0.0003 -0.6959 0.0124 -0.4935 -0.0037 0.0006 0.0207 0.0171 0.0027 0.0022 0.0080 -0.0110 ( 64.35%) -0.8022* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0135 -0.0027 140. (0.00451) BD*( 1) C 5 - H 8 ( 36.70%) 0.6058* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7173 0.0117 0.4684 0.0077 0.0219 -0.0222 0.0169 0.0038 -0.0026 -0.0100 0.0111 ( 63.30%) -0.7956* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0142 0.0032 141. (0.01957) BD*( 1) C 5 - N 16 ( 66.64%) 0.8163* C 5 s( 20.27%)p 3.92( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0237 -0.0023 0.0185 -0.0008 -0.4971 -0.0198 0.7395 0.0317 0.0008 -0.0008 0.0327 0.0110 -0.0215 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0156 -0.0013 0.4794 0.0006 -0.7194 0.0006 0.0004 -0.0004 0.0137 0.0040 -0.0097 142. (0.00592) BD*( 1) C 9 - H 10 ( 35.65%) 0.5971* C 9 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6972 -0.0124 0.4912 0.0047 -0.0231 0.0204 -0.0169 0.0035 0.0027 -0.0083 0.0108 ( 64.35%) -0.8022* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 -0.0020 143. (0.00471) BD*( 1) C 9 - H 11 ( 36.80%) 0.6066* C 9 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 -0.0060 -0.0002 -0.5018 0.0249 0.6964 0.0107 -0.0002 0.0004 0.0201 0.0086 -0.0075 ( 63.20%) -0.7950* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0001 0.0094 -0.0210 144. (0.00450) BD*( 1) C 9 - H 12 ( 36.70%) 0.6058* C 9 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7160 0.0117 0.4685 0.0088 -0.0470 0.0218 0.0167 -0.0047 0.0031 -0.0101 0.0109 ( 63.30%) -0.7956* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0144 -0.0025 145. (0.01959) BD*( 1) C 9 - N 16 ( 66.64%) 0.8163* C 9 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 -0.0185 0.0009 0.5340 0.0214 0.7132 0.0307 -0.0009 -0.0008 0.0339 -0.0127 0.0186 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 0.0158 0.0013 -0.5152 -0.0005 -0.6941 0.0006 -0.0004 -0.0004 0.0143 -0.0047 0.0085 146. (0.02673) BD*( 1) C 13 - H 14 ( 37.59%) 0.6131* C 13 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0041 0.0182 -0.4854 -0.0026 -0.6946 0.0221 -0.0014 -0.0046 -0.0197 0.0066 -0.0138 ( 62.41%) -0.7900* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0147 0.0182 147. (0.02679) BD*( 1) C 13 - H 15 ( 37.58%) 0.6131* C 13 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 -0.0041 0.0182 -0.4502 -0.0037 0.7179 -0.0219 -0.0012 0.0046 0.0188 0.0057 -0.0154 ( 62.42%) -0.7900* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0138 -0.0189 148. (0.05299) BD*( 1) C 13 - N 16 ( 66.38%) 0.8148* C 13 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5201 0.0089 -0.0130 -0.0002 0.0356 -0.0009 0.0006 -0.0112 0.0200 ( 33.62%) -0.5798* N 16 s( 24.35%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0121 0.0000 0.0152 -0.0004 0.0002 -0.0063 0.0094 149. (0.00770) BD*( 1) C 13 - O 17 ( 65.83%) 0.8114* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0376 -0.5353 -0.0264 0.0134 0.0006 0.0416 -0.0011 -0.0009 0.0071 -0.0238 ( 34.17%) -0.5846* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5635 0.0030 -0.0141 -0.0001 0.0198 -0.0005 -0.0009 -0.0086 -0.0180 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4612 -0.0169 0.0017 -0.7868 -0.0310 0.4074 -0.0148 -0.0075 0.0004 -0.0216 0.0004 -0.0007 -0.0074 -0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 0.0437 -0.0188 0.0003 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 36.5 85.8 36.0 91.6 3.5 -- -- -- 14. BD ( 1) C 13 - H 15 146.3 85.6 146.9 91.8 3.5 -- -- -- 15. BD ( 1) C 13 - N 16 89.2 326.3 89.2 324.3 2.0 -- -- -- 16. BD ( 1) C 13 - O 17 89.1 220.2 89.1 217.7 2.5 91.0 42.4 2.2 17. BD ( 1) O 17 - H 18 90.5 150.7 90.5 154.4 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 89.6 272.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 0.9 80.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /141. BD*( 1) C 5 - N 16 2.62 0.78 0.040 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 9 - N 16 2.62 0.78 0.040 3. BD ( 1) C 1 - H 4 /148. BD*( 1) C 13 - N 16 2.56 0.76 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 1.02 1.59 0.036 4. BD ( 1) C 1 - N 16 / 71. RY*( 2) C 9 1.03 1.59 0.036 4. BD ( 1) C 1 - N 16 / 94. RY*( 3) C 13 0.95 1.81 0.037 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.69 0.97 0.023 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 9 - H 10 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - N 16 0.69 0.97 0.023 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 13 - N 16 0.53 0.95 0.020 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 13 - O 17 1.65 1.04 0.037 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 16 2.60 0.77 0.040 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.040 7. BD ( 1) C 5 - H 8 /148. BD*( 1) C 13 - N 16 2.76 0.75 0.041 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.035 8. BD ( 1) C 5 - N 16 / 71. RY*( 2) C 9 0.86 1.58 0.033 8. BD ( 1) C 5 - N 16 / 93. RY*( 2) C 13 1.04 1.68 0.037 8. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.13 1.18 0.033 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.97 0.023 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 9 - H 11 1.05 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 9 - N 16 0.66 0.97 0.023 8. BD ( 1) C 5 - N 16 /147. BD*( 1) C 13 - H 15 0.91 1.16 0.029 8. BD ( 1) C 5 - N 16 /148. BD*( 1) C 13 - N 16 0.55 0.95 0.021 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.040 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 16 2.60 0.77 0.040 11. BD ( 1) C 9 - H 12 /148. BD*( 1) C 13 - N 16 2.76 0.75 0.041 12. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 0.97 1.60 0.035 12. BD ( 1) C 9 - N 16 / 49. RY*( 2) C 5 0.87 1.58 0.033 12. BD ( 1) C 9 - N 16 / 93. RY*( 2) C 13 1.05 1.68 0.038 12. BD ( 1) C 9 - N 16 /135. BD*( 1) C 1 - H 3 1.13 1.18 0.033 12. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /138. BD*( 1) C 5 - H 6 1.05 1.18 0.032 12. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.66 0.97 0.023 12. BD ( 1) C 9 - N 16 /146. BD*( 1) C 13 - H 14 0.91 1.16 0.029 12. BD ( 1) C 9 - N 16 /148. BD*( 1) C 13 - N 16 0.55 0.95 0.021 13. BD ( 1) C 13 - H 14 /120. RY*( 1) O 17 0.94 1.58 0.034 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 9 - N 16 2.78 0.79 0.042 14. BD ( 1) C 13 - H 15 /120. RY*( 1) O 17 0.94 1.58 0.035 14. BD ( 1) C 13 - H 15 /141. BD*( 1) C 5 - N 16 2.78 0.79 0.042 15. BD ( 1) C 13 - N 16 / 26. RY*( 1) C 1 1.34 1.59 0.041 15. BD ( 1) C 13 - N 16 / 48. RY*( 1) C 5 1.23 1.55 0.039 15. BD ( 1) C 13 - N 16 / 70. RY*( 1) C 9 1.23 1.55 0.039 15. BD ( 1) C 13 - N 16 /121. RY*( 2) O 17 0.51 2.03 0.029 15. BD ( 1) C 13 - N 16 /136. BD*( 1) C 1 - H 4 1.08 1.18 0.032 15. BD ( 1) C 13 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.97 0.021 15. BD ( 1) C 13 - N 16 /140. BD*( 1) C 5 - H 8 1.01 1.19 0.031 15. BD ( 1) C 13 - N 16 /141. BD*( 1) C 5 - N 16 0.62 0.97 0.022 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 9 - H 12 1.01 1.19 0.031 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 9 - N 16 0.62 0.97 0.022 15. BD ( 1) C 13 - N 16 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 16. BD ( 1) C 13 - O 17 /137. BD*( 1) C 1 - N 16 1.34 1.11 0.035 17. BD ( 1) O 17 - H 18 / 94. RY*( 3) C 13 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /148. BD*( 1) C 13 - N 16 4.26 0.94 0.057 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.53 10.77 0.068 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.53 10.77 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.54 10.76 0.068 18. CR ( 1) C 1 /110. RY*( 1) N 16 0.66 11.34 0.078 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.51 10.76 0.066 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.63 10.81 0.073 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.52 10.76 0.067 19. CR ( 1) C 5 /117. RY*( 8) N 16 0.53 11.12 0.069 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.63 10.81 0.073 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.51 10.76 0.066 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.52 10.76 0.067 20. CR ( 1) C 9 /117. RY*( 8) N 16 0.53 11.12 0.069 21. CR ( 1) C 13 /118. RY*( 9) N 16 0.62 11.31 0.075 21. CR ( 1) C 13 /149. BD*( 1) C 13 - O 17 0.59 10.49 0.070 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.74 15.42 0.095 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.81 15.34 0.100 22. CR ( 1) N 16 / 72. RY*( 3) C 9 0.81 15.34 0.100 22. CR ( 1) N 16 / 92. RY*( 1) C 13 0.59 15.36 0.085 23. CR ( 1) O 17 / 92. RY*( 1) C 13 0.99 20.04 0.126 23. CR ( 1) O 17 / 94. RY*( 3) C 13 0.90 20.05 0.120 23. CR ( 1) O 17 / 97. RY*( 6) C 13 0.59 20.03 0.097 24. LP ( 1) O 17 / 92. RY*( 1) C 13 2.14 1.66 0.054 24. LP ( 1) O 17 / 97. RY*( 6) C 13 0.71 1.66 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /146. BD*( 1) C 13 - H 14 1.28 1.04 0.033 24. LP ( 1) O 17 /147. BD*( 1) C 13 - H 15 1.15 1.04 0.031 24. LP ( 1) O 17 /148. BD*( 1) C 13 - N 16 3.72 0.82 0.050 25. LP ( 2) O 17 / 95. RY*( 4) C 13 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /146. BD*( 1) C 13 - H 14 7.09 0.75 0.065 25. LP ( 2) O 17 /147. BD*( 1) C 13 - H 15 7.29 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99101 -0.71054 141(v) 2. BD ( 1) C 1 - H 3 1.99099 -0.71050 145(v) 3. BD ( 1) C 1 - H 4 1.99042 -0.70907 148(v) 4. BD ( 1) C 1 - N 16 1.98421 -0.90681 149(v),71(v),49(v),139(v) 142(v),94(v),141(g),145(g) 148(g) 5. BD ( 1) C 5 - H 6 1.99104 -0.70268 145(v) 6. BD ( 1) C 5 - H 7 1.99083 -0.69890 137(v) 7. BD ( 1) C 5 - H 8 1.99029 -0.70303 148(v) 8. BD ( 1) C 5 - N 16 1.98417 -0.89830 134(v),143(v),93(v),27(v) 147(v),71(v),137(g),145(g) 148(g) 9. BD ( 1) C 9 - H 10 1.99082 -0.69884 137(v) 10. BD ( 1) C 9 - H 11 1.99104 -0.70263 141(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70298 148(v) 12. BD ( 1) C 9 - N 16 1.98418 -0.89836 135(v),138(v),93(v),27(v) 146(v),49(v),137(g),141(g) 148(g) 13. BD ( 1) C 13 - H 14 1.98965 -0.72294 145(v),120(v) 14. BD ( 1) C 13 - H 15 1.98966 -0.72292 141(v),120(v) 15. BD ( 1) C 13 - N 16 1.98119 -0.90115 150(v),26(v),70(v),48(v) 136(v),144(v),140(v),141(g) 145(g),137(g),121(v) 16. BD ( 1) C 13 - O 17 1.99652 -1.04286 137(v) 17. BD ( 1) O 17 - H 18 1.98020 -0.89217 148(v),94(v) 18. CR ( 1) C 1 1.99946 -10.28963 110(v),44(v),36(v),40(v) 19. CR ( 1) C 5 1.99946 -10.28081 62(v),117(v),66(v),58(v) 20. CR ( 1) C 9 1.99946 -10.28081 80(v),117(v),88(v),84(v) 21. CR ( 1) C 13 1.99938 -10.35788 118(v),149(g) 22. CR ( 1) N 16 1.99949 -14.47247 72(v),50(v),28(v),92(v) 23. CR ( 1) O 17 1.99980 -19.15540 92(v),94(v),97(v) 24. LP ( 1) O 17 1.96290 -0.77613 148(v),92(v),146(v),147(v) 131(v),97(v) 25. LP ( 2) O 17 1.95482 -0.48244 147(v),146(v),130(v),95(v) 26. RY*( 1) C 1 0.00302 0.68865 27. RY*( 2) C 1 0.00298 0.70358 28. RY*( 3) C 1 0.00110 0.94866 29. RY*( 4) C 1 0.00027 0.81944 30. RY*( 5) C 1 0.00003 1.91094 31. RY*( 6) C 1 0.00001 1.83412 32. RY*( 7) C 1 0.00001 2.18366 33. RY*( 8) C 1 0.00002 2.13143 34. RY*( 9) C 1 0.00001 2.14049 35. RY*( 10) C 1 0.00000 3.85967 36. RY*( 1) H 2 0.00061 0.47654 37. RY*( 2) H 2 0.00005 2.17093 38. RY*( 3) H 2 0.00005 2.16913 39. RY*( 4) H 2 0.00000 2.76629 40. RY*( 1) H 3 0.00061 0.47671 41. RY*( 2) H 3 0.00005 2.17074 42. RY*( 3) H 3 0.00005 2.16918 43. RY*( 4) H 3 0.00000 2.76616 44. RY*( 1) H 4 0.00050 0.47090 45. RY*( 2) H 4 0.00005 2.16952 46. RY*( 3) H 4 0.00006 2.17369 47. RY*( 4) H 4 0.00000 2.77666 48. RY*( 1) C 5 0.00354 0.64771 49. RY*( 2) C 5 0.00306 0.68406 50. RY*( 3) C 5 0.00166 0.87133 51. RY*( 4) C 5 0.00030 0.94599 52. RY*( 5) C 5 0.00005 2.02625 53. RY*( 6) C 5 0.00002 2.34891 54. RY*( 7) C 5 0.00001 2.08971 55. RY*( 8) C 5 0.00001 2.04076 56. RY*( 9) C 5 0.00002 1.97400 57. RY*( 10) C 5 0.00000 3.66297 58. RY*( 1) H 6 0.00050 0.48116 59. RY*( 2) H 6 0.00006 2.17933 60. RY*( 3) H 6 0.00005 2.16559 61. RY*( 4) H 6 0.00000 2.78185 62. RY*( 1) H 7 0.00091 0.52719 63. RY*( 2) H 7 0.00007 2.20936 64. RY*( 3) H 7 0.00005 2.18684 65. RY*( 4) H 7 0.00001 2.74659 66. RY*( 1) H 8 0.00050 0.47912 67. RY*( 2) H 8 0.00005 2.18118 68. RY*( 3) H 8 0.00005 2.16220 69. RY*( 4) H 8 0.00000 2.78439 70. RY*( 1) C 9 0.00354 0.64785 71. RY*( 2) C 9 0.00307 0.68376 72. RY*( 3) C 9 0.00166 0.87036 73. RY*( 4) C 9 0.00030 0.94635 74. RY*( 5) C 9 0.00005 2.02583 75. RY*( 6) C 9 0.00002 2.35369 76. RY*( 7) C 9 0.00001 1.98817 77. RY*( 8) C 9 0.00001 1.95136 78. RY*( 9) C 9 0.00001 2.15583 79. RY*( 10) C 9 0.00000 3.66782 80. RY*( 1) H 10 0.00091 0.52737 81. RY*( 2) H 10 0.00007 2.20943 82. RY*( 3) H 10 0.00005 2.18699 83. RY*( 4) H 10 0.00001 2.74653 84. RY*( 1) H 11 0.00050 0.48102 85. RY*( 2) H 11 0.00006 2.17942 86. RY*( 3) H 11 0.00005 2.16550 87. RY*( 4) H 11 0.00000 2.78204 88. RY*( 1) H 12 0.00050 0.47905 89. RY*( 2) H 12 0.00005 2.18086 90. RY*( 3) H 12 0.00005 2.16234 91. RY*( 4) H 12 0.00000 2.78455 92. RY*( 1) C 13 0.00465 0.88759 93. RY*( 2) C 13 0.00339 0.78114 94. RY*( 3) C 13 0.00288 0.89897 95. RY*( 4) C 13 0.00201 2.15934 96. RY*( 5) C 13 0.00090 1.76895 97. RY*( 6) C 13 0.00044 0.87911 98. RY*( 7) C 13 0.00017 2.30086 99. RY*( 8) C 13 0.00002 1.99055 100. RY*( 9) C 13 0.00001 1.85432 101. RY*( 10) C 13 0.00000 3.52968 102. RY*( 1) H 14 0.00149 0.48448 103. RY*( 2) H 14 0.00007 2.16104 104. RY*( 3) H 14 0.00004 2.21279 105. RY*( 4) H 14 0.00001 2.79634 106. RY*( 1) H 15 0.00149 0.48432 107. RY*( 2) H 15 0.00007 2.16122 108. RY*( 3) H 15 0.00004 2.21266 109. RY*( 4) H 15 0.00001 2.79654 110. RY*( 1) N 16 0.00123 1.05242 111. RY*( 2) N 16 0.00091 1.49975 112. RY*( 3) N 16 0.00073 1.67565 113. RY*( 4) N 16 0.00067 1.81709 114. RY*( 5) N 16 0.00058 2.15290 115. RY*( 6) N 16 0.00058 2.12368 116. RY*( 7) N 16 0.00035 1.74997 117. RY*( 8) N 16 0.00034 0.84248 118. RY*( 9) N 16 0.00027 0.94934 119. RY*( 10) N 16 0.00001 3.85688 120. RY*( 1) O 17 0.00235 0.86032 121. RY*( 2) O 17 0.00117 1.12471 122. RY*( 3) O 17 0.00014 1.25985 123. RY*( 4) O 17 0.00005 1.23521 124. RY*( 5) O 17 0.00003 1.77828 125. RY*( 6) O 17 0.00002 1.96089 126. RY*( 7) O 17 0.00000 1.88795 127. RY*( 8) O 17 0.00000 3.49488 128. RY*( 9) O 17 0.00000 2.52716 129. RY*( 10) O 17 0.00001 2.01854 130. RY*( 1) H 18 0.00095 2.12772 131. RY*( 2) H 18 0.00071 2.22313 132. RY*( 3) H 18 0.00050 0.68927 133. RY*( 4) H 18 0.00001 2.64991 134. BD*( 1) C 1 - H 2 0.00511 0.27759 135. BD*( 1) C 1 - H 3 0.00510 0.27744 136. BD*( 1) C 1 - H 4 0.00436 0.28118 137. BD*( 1) C 1 - N 16 0.01577 0.06831 138. BD*( 1) C 5 - H 6 0.00472 0.28274 139. BD*( 1) C 5 - H 7 0.00591 0.30200 140. BD*( 1) C 5 - H 8 0.00451 0.28534 141. BD*( 1) C 5 - N 16 0.01957 0.06691 142. BD*( 1) C 9 - H 10 0.00592 0.30196 143. BD*( 1) C 9 - H 11 0.00471 0.28283 144. BD*( 1) C 9 - H 12 0.00450 0.28533 145. BD*( 1) C 9 - N 16 0.01959 0.06693 146. BD*( 1) C 13 - H 14 0.02673 0.26505 147. BD*( 1) C 13 - H 15 0.02679 0.26517 148. BD*( 1) C 13 - N 16 0.05299 0.04672 149. BD*( 1) C 13 - O 17 0.00770 0.13410 150. BD*( 1) O 17 - H 18 0.00407 0.29641 ------------------------------- Total Lewis 49.72126 ( 99.4425%) Valence non-Lewis 0.21806 ( 0.4361%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\19 -Oct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(C H3)3(CH2OH) MO\\1,1\C,0,0.83181504,-2.45341702,1.2090265\H,0,1.9222477 4,-2.46053376,1.20067241\H,0,0.4611701,-1.42784321,1.19975629\H,0,0.46 564022,-2.97073681,2.09558886\C,0,-1.18961537,-3.17230414,-0.01281775\ H,0,-1.53682978,-2.13886617,0.01307925\H,0,-1.53570362,-3.66318863,-0. 91961066\H,0,-1.5339772,-3.70553265,0.87302944\C,0,0.82770208,-4.59936 134,-0.01317527\H,0,0.48265218,-5.08826304,-0.92147889\H,0,1.91770367, -4.5831737,0.01562777\H,0,0.43722537,-5.10316329,0.87079758\C,0,0.8348 5368,-2.44906181,-1.24676147\H,0,0.4631585,-1.41864134,-1.17734878\H,0 ,1.93028118,-2.45513328,-1.17784727\N,0,0.32264579,-3.17391771,-0.0116 9567\O,0,0.33992714,-3.14886671,-2.33677279\H,0,0.62768981,-2.7361255, -3.16311777\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3932019\RMSD=3 .361e-09\Dipole=0.2986364,0.4257828,0.3396068\Quadrupole=-1.663072,-1. 3577047,3.0207767,0.4174608,-1.4504751,-2.0762838\PG=C01 [X(C4H12N1O1) ]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 1 minutes 57.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 07:07:59 2012.