Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3384. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of func tional groups\JLS_N(CH3)3(CH2OH)_MO.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) MO ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.46508 -0.3769 1.45959 H 0.52307 -1.46346 1.53245 H 1.35296 0.07486 1.9021 H -0.43674 -0.01747 1.95239 C 1.5708 -0.57264 -0.74059 H 1.53643 -1.66022 -0.66583 H 1.52151 -0.26724 -1.7866 H 2.49268 -0.20249 -0.29155 C 0.40141 1.50887 -0.1228 H 0.34636 1.77852 -1.17877 H -0.4565 1.90459 0.41872 H 1.32367 1.8982 0.30852 C -0.90515 -0.56777 -0.60948 H -0.87368 -0.31994 -1.67473 H -0.82906 -1.64884 -0.46876 O -2.00468 -0.08648 0.05863 N 0.40011 0.00967 0.00218 H -2.4569 0.59821 -0.45256 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 1.090062 1.786555 0.000000 4 H 1.088722 1.785625 1.792786 0.000000 5 C 2.470173 2.656699 2.729567 3.404494 0.000000 6 H 2.704092 2.428592 3.104577 3.667028 1.090691 7 H 3.415524 3.666593 3.708358 4.228133 1.090788 8 H 2.684787 2.965874 2.487565 3.694722 1.090185 9 C 2.462557 3.404326 2.657462 2.708993 2.466135 10 H 3.408943 4.229935 3.661623 3.693639 2.686851 11 H 2.671688 3.680174 2.970265 2.459031 3.404496 12 H 2.690401 3.666026 2.421767 3.077524 2.695690 13 C 2.488979 2.725789 3.438033 2.661840 2.479429 14 H 3.408734 3.680286 4.231723 3.665837 2.629056 15 H 2.647859 2.422279 3.654219 2.945717 2.644132 16 O 2.854247 3.233836 3.833815 2.459574 3.695828 17 N 1.509213 2.127667 2.126473 2.122354 1.503760 18 H 3.625622 4.131700 4.509254 3.200608 4.204309 6 7 8 9 10 6 H 0.000000 7 H 1.787944 0.000000 8 H 1.783106 1.783963 0.000000 9 C 3.409736 2.679064 2.707512 0.000000 10 H 3.674817 2.436292 3.052573 1.091239 0.000000 11 H 4.225622 3.673248 3.693491 1.088965 1.792334 12 H 3.695534 3.019564 2.477810 1.090039 1.783675 13 C 2.675439 2.713781 3.432165 2.501279 2.719454 14 H 2.936471 2.398374 3.641333 2.716408 2.477496 15 H 2.373712 3.028312 3.627294 3.406598 3.692224 16 O 3.942203 3.983904 4.512456 2.892630 3.246033 17 N 2.127434 2.129296 2.123701 1.504406 2.127521 18 H 4.592678 4.284431 5.016506 3.017942 3.127100 11 12 13 14 15 11 H 0.000000 12 H 1.783587 0.000000 13 C 2.714967 3.448389 0.000000 14 H 3.083036 3.698887 1.094150 0.000000 15 H 3.681483 4.221366 1.092848 1.795085 0.000000 16 O 2.547720 3.883207 1.373666 2.082831 2.025145 17 N 2.120853 2.124468 1.552828 2.131475 2.117381 18 H 2.543104 4.069636 1.947317 2.200744 2.774778 16 17 18 16 O 0.000000 17 N 2.407372 0.000000 18 H 0.966758 2.952234 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527158 2.6802819 2.6736509 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 284.9026868758 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) = -289.394712516 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 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90388 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60343 -0.59484 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57477 -0.57242 -0.52932 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06802 -0.06445 -0.06157 Alpha virt. eigenvalues -- -0.05044 -0.02878 -0.02504 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00024 0.00608 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29049 0.29677 0.30072 Alpha virt. eigenvalues -- 0.31334 0.33228 0.37271 0.42197 0.43040 Alpha virt. eigenvalues -- 0.46483 0.53806 0.54799 0.56265 0.58434 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64451 0.66455 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70824 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74016 0.74219 0.75662 0.77514 0.78094 Alpha virt. eigenvalues -- 0.83372 0.89920 0.99086 1.03816 1.06081 Alpha virt. eigenvalues -- 1.19239 1.26028 1.26843 1.27809 1.30626 Alpha virt. eigenvalues -- 1.31476 1.42940 1.43190 1.55181 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62967 1.63727 1.64977 1.65623 Alpha virt. eigenvalues -- 1.68973 1.69919 1.72327 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85771 1.86326 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91288 1.91722 1.93147 1.93501 Alpha virt. eigenvalues -- 2.05321 2.11109 2.11928 2.14375 2.20437 Alpha virt. eigenvalues -- 2.22417 2.23118 2.27105 2.39908 2.40656 Alpha virt. eigenvalues -- 2.41763 2.44843 2.45108 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48940 2.50535 2.53000 2.63706 2.66910 Alpha virt. eigenvalues -- 2.68467 2.70200 2.73456 2.74440 2.74781 Alpha virt. eigenvalues -- 2.76837 2.81839 2.97623 3.03967 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22355 3.23881 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31124 3.33349 3.79751 Alpha virt. eigenvalues -- 3.98773 4.31195 4.33468 4.34017 4.34740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 1 1 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 4 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 5 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 6 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 7 3PX -0.00015 0.00006 -0.00121 0.00104 -0.00005 8 3PY 0.00019 -0.00001 -0.00060 -0.00048 0.00141 9 3PZ 0.00028 0.00009 -0.00085 -0.00088 -0.00021 10 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 11 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 12 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 13 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 14 4XZ 0.00002 0.00000 0.00009 -0.00009 0.00000 15 4YZ 0.00000 -0.00007 0.00000 0.00003 -0.00010 16 2 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 17 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 18 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 19 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 20 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 21 3 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 22 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 23 3PX 0.00002 0.00001 -0.00003 -0.00006 0.00002 24 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 25 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 26 4 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 27 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 28 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00002 29 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 30 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 31 5 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00260 32 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 33 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 34 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 35 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 36 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 37 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 38 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 39 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00004 40 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 41 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 42 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 43 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 44 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00002 45 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 46 6 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 47 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 48 3PX -0.00001 0.00004 0.00006 -0.00006 0.00001 49 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 50 3PZ -0.00001 -0.00002 0.00003 0.00005 0.00000 51 7 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 52 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 53 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 54 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 55 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 56 8 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 57 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 58 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 59 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 60 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 61 9 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 62 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 63 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 64 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 65 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 66 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 67 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 68 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 69 3PZ 0.00004 0.00000 -0.00056 -0.00071 -0.00012 70 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 71 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 72 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 73 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 75 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 76 10 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 77 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 78 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 79 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 80 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 81 11 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 82 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 83 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 84 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 85 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 86 12 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 87 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 88 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 89 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 90 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 94 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 98 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 99 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 100 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 101 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 102 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 103 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 104 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 105 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 106 14 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 107 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 108 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 109 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 110 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 111 15 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 112 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 113 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 114 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 115 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 116 16 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 117 2S 0.02595 0.00010 -0.00033 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0.00000 143 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01751 0.01397 0.04749 0.03455 -0.00158 147 2S -0.03457 0.00550 0.02232 0.01565 -0.00121 148 3PX 0.00048 0.00159 0.00152 0.00047 -0.00001 149 3PY 0.00238 0.00129 0.00035 0.00154 -0.00013 150 3PZ 0.00241 0.00013 0.00127 0.00117 -0.00004 126 127 128 129 130 126 4YY 0.00064 127 4ZZ 0.00000 0.00308 128 4XY 0.00000 0.00000 0.00067 129 4XZ 0.00000 0.00000 0.00000 0.00134 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 131 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00005 0.00016 -0.00001 -0.00001 0.00000 137 3PX -0.00007 0.00012 -0.00002 -0.00001 0.00000 138 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00142 0.00223 0.00013 0.00039 0.00302 147 2S 0.00147 0.00208 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 131 132 133 134 135 131 17 N 1S 2.06086 132 2S -0.02675 0.40175 133 2PX 0.00000 0.00000 0.53615 134 2PY 0.00000 0.00000 0.00000 0.52578 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.52942 136 3S -0.04093 0.40359 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.16636 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.16007 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.16479 140 4XX -0.00068 -0.00467 0.00000 0.00000 0.00000 141 4YY -0.00068 -0.00463 0.00000 0.00000 0.00000 142 4ZZ -0.00068 -0.00463 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 0.00005 0.00018 -0.00001 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 136 137 138 139 140 136 3S 0.73089 137 3PX 0.00000 0.19751 138 3PY 0.00000 0.00000 0.18864 139 3PZ 0.00000 0.00000 0.00000 0.20164 140 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 141 4YY -0.00669 0.00000 0.00000 0.00000 -0.00010 142 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 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 0.00006 0.00008 -0.00008 -0.00002 0.00000 147 2S 0.00023 0.00051 -0.00030 -0.00013 -0.00002 148 3PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 149 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4YY 0.00157 142 4ZZ -0.00016 0.00149 143 4XY 0.00000 0.00000 0.00107 144 4XZ 0.00000 0.00000 0.00000 0.00116 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 C 1S 1.99208 2 2S 0.69437 3 2PX 0.77102 4 2PY 0.74997 5 2PZ 0.57192 6 3S 0.60790 7 3PX 0.35286 8 3PY 0.33232 9 3PZ 0.13098 10 4XX -0.00828 11 4YY -0.00689 12 4ZZ -0.00263 13 4XY 0.00427 14 4XZ 0.00743 15 4YZ 0.00544 16 2 H 1S 0.52651 17 2S 0.28606 18 3PX 0.00235 19 3PY 0.00798 20 3PZ 0.00154 21 3 H 1S 0.52614 22 2S 0.28514 23 3PX 0.00597 24 3PY 0.00306 25 3PZ 0.00284 26 4 H 1S 0.52186 27 2S 0.26507 28 3PX 0.00658 29 3PY 0.00267 30 3PZ 0.00295 31 5 C 1S 1.99207 32 2S 0.69367 33 2PX 0.64390 34 2PY 0.73538 35 2PZ 0.71584 36 3S 0.60570 37 3PX 0.20788 38 3PY 0.31493 39 3PZ 0.29056 40 4XX -0.00577 41 4YY -0.00675 42 4ZZ -0.00740 43 4XY 0.00637 44 4XZ 0.00897 45 4YZ 0.00424 46 6 H 1S 0.52561 47 2S 0.28174 48 3PX 0.00177 49 3PY 0.00810 50 3PZ 0.00205 51 7 H 1S 0.52618 52 2S 0.28458 53 3PX 0.00175 54 3PY 0.00246 55 3PZ 0.00768 56 8 H 1S 0.52452 57 2S 0.27958 58 3PX 0.00647 59 3PY 0.00265 60 3PZ 0.00279 61 9 C 1S 1.99207 62 2S 0.69352 63 2PX 0.76700 64 2PY 0.56692 65 2PZ 0.76072 66 3S 0.60598 67 3PX 0.36037 68 3PY 0.11942 69 3PZ 0.34289 70 4XX -0.00845 71 4YY -0.00105 72 4ZZ -0.00778 73 4XY 0.00622 74 4XZ 0.00559 75 4YZ 0.00515 76 10 H 1S 0.52685 77 2S 0.29058 78 3PX 0.00232 79 3PY 0.00203 80 3PZ 0.00747 81 11 H 1S 0.52468 82 2S 0.28121 83 3PX 0.00589 84 3PY 0.00248 85 3PZ 0.00367 86 12 H 1S 0.52475 87 2S 0.27898 88 3PX 0.00624 89 3PY 0.00250 90 3PZ 0.00312 91 13 C 1S 1.99218 92 2S 0.70328 93 2PX 0.56214 94 2PY 0.73472 95 2PZ 0.71070 96 3S 0.48664 97 3PX 0.09300 98 3PY 0.28075 99 3PZ 0.21896 100 4XX 0.00598 101 4YY -0.00310 102 4ZZ -0.00248 103 4XY 0.01442 104 4XZ 0.01645 105 4YZ 0.00623 106 14 H 1S 0.53552 107 2S 0.29271 108 3PX 0.00128 109 3PY 0.00209 110 3PZ 0.00807 111 15 H 1S 0.53483 112 2S 0.27940 113 3PX 0.00105 114 3PY 0.00820 115 3PZ 0.00182 116 16 O 1S 1.99240 117 2S 0.89614 118 2PX 0.92163 119 2PY 0.99842 120 2PZ 1.01358 121 3S 0.97698 122 3PX 0.50594 123 3PY 0.57518 124 3PZ 0.60540 125 4XX 0.00322 126 4YY -0.00688 127 4ZZ -0.00989 128 4XY 0.00272 129 4XZ 0.00747 130 4YZ 0.00593 131 17 N 1S 1.99181 132 2S 0.78157 133 2PX 0.82651 134 2PY 0.81905 135 2PZ 0.82318 136 3S 0.89038 137 3PX 0.41247 138 3PY 0.41521 139 3PZ 0.42259 140 4XX -0.00364 141 4YY -0.00226 142 4ZZ -0.00286 143 4XY 0.00955 144 4XZ 0.01028 145 4YZ 0.00913 146 18 H 1S 0.48414 147 2S 0.12164 148 3PX 0.01145 149 3PY 0.01631 150 3PZ 0.01205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938269 0.389065 0.391117 0.389134 -0.043573 -0.003420 2 H 0.389065 0.506180 -0.024011 -0.021555 -0.002720 0.003256 3 H 0.391117 -0.024011 0.505078 -0.022303 -0.003287 -0.000322 4 H 0.389134 -0.021555 -0.022303 0.474005 0.003707 0.000017 5 C -0.043573 -0.002720 -0.003287 0.003707 4.920469 0.389736 6 H -0.003420 0.003256 -0.000322 0.000017 0.389736 0.501413 7 H 0.003940 0.000042 -0.000008 -0.000182 0.389135 -0.023640 8 H -0.002440 -0.000518 0.003099 0.000006 0.391296 -0.023140 9 C -0.046625 0.003875 -0.003245 -0.003004 -0.042116 0.004072 10 H 0.003937 -0.000202 0.000048 0.000014 -0.003159 0.000004 11 H -0.002803 0.000042 -0.000537 0.003212 0.004100 -0.000187 12 H -0.003362 0.000018 0.003397 -0.000308 -0.002645 0.000010 13 C -0.039816 -0.002217 0.003543 -0.005791 -0.035595 -0.002562 14 H 0.004342 -0.000023 -0.000158 0.000335 0.000314 -0.000732 15 H -0.004806 0.003720 -0.000042 -0.000239 -0.000494 0.004625 16 O -0.004455 -0.000241 0.000073 0.010997 0.002112 0.000045 17 N 0.234240 -0.030271 -0.029294 -0.028620 0.232377 -0.029918 18 H 0.000023 0.000003 -0.000005 -0.000288 -0.000083 0.000004 7 8 9 10 11 12 1 C 0.003940 -0.002440 -0.046625 0.003937 -0.002803 -0.003362 2 H 0.000042 -0.000518 0.003875 -0.000202 0.000042 0.000018 3 H -0.000008 0.003099 -0.003245 0.000048 -0.000537 0.003397 4 H -0.000182 0.000006 -0.003004 0.000014 0.003212 -0.000308 5 C 0.389135 0.391296 -0.042116 -0.003159 0.004100 -0.002645 6 H -0.023640 -0.023140 0.004072 0.000004 -0.000187 0.000010 7 H 0.506261 -0.023207 -0.003095 0.003267 0.000036 -0.000386 8 H -0.023207 0.496952 -0.003453 -0.000344 -0.000054 0.002949 9 C -0.003095 -0.003453 4.942819 0.387539 0.386621 0.392164 10 H 0.003267 -0.000344 0.387539 0.514740 -0.023882 -0.023183 11 H 0.000036 -0.000054 0.386621 -0.023882 0.498304 -0.021881 12 H -0.000386 0.002949 0.392164 -0.023183 -0.021881 0.493661 13 C -0.003343 0.002800 -0.033142 -0.002094 -0.003734 0.003677 14 H 0.003945 -0.000068 -0.005387 0.003609 0.000186 -0.000040 15 H -0.000399 -0.000247 0.004591 -0.000034 0.000226 -0.000144 16 O 0.000026 -0.000081 -0.000104 -0.000480 0.010601 0.000203 17 N -0.029723 -0.027545 0.225081 -0.030475 -0.032515 -0.028512 18 H -0.000013 0.000003 0.001966 -0.000044 0.000199 -0.000018 13 14 15 16 17 18 1 C -0.039816 0.004342 -0.004806 -0.004455 0.234240 0.000023 2 H -0.002217 -0.000023 0.003720 -0.000241 -0.030271 0.000003 3 H 0.003543 -0.000158 -0.000042 0.000073 -0.029294 -0.000005 4 H -0.005791 0.000335 -0.000239 0.010997 -0.028620 -0.000288 5 C -0.035595 0.000314 -0.000494 0.002112 0.232377 -0.000083 6 H -0.002562 -0.000732 0.004625 0.000045 -0.029918 0.000004 7 H -0.003343 0.003945 -0.000399 0.000026 -0.029723 -0.000013 8 H 0.002800 -0.000068 -0.000247 -0.000081 -0.027545 0.000003 9 C -0.033142 -0.005387 0.004591 -0.000104 0.225081 0.001966 10 H -0.002094 0.003609 -0.000034 -0.000480 -0.030475 -0.000044 11 H -0.003734 0.000186 0.000226 0.010601 -0.032515 0.000199 12 H 0.003677 -0.000040 -0.000144 0.000203 -0.028512 -0.000018 13 C 4.734008 0.386344 0.402640 0.274749 0.165894 -0.025485 14 H 0.386344 0.556281 -0.033450 -0.025106 -0.039492 -0.011231 15 H 0.402640 -0.033450 0.530557 -0.037695 -0.048971 0.005453 16 O 0.274749 -0.025106 -0.037695 8.022595 -0.062575 0.297591 17 N 0.165894 -0.039492 -0.048971 -0.062575 6.962805 0.000489 18 H -0.025485 -0.011231 0.005453 0.297591 0.000489 0.377016 Mulliken charges: 1 1 C -0.202767 2 H 0.175556 3 H 0.176857 4 H 0.200862 5 C -0.199576 6 H 0.180737 7 H 0.177344 8 H 0.183990 9 C -0.208557 10 H 0.170738 11 H 0.182064 12 H 0.184400 13 C 0.180125 14 H 0.160330 15 H 0.174710 16 O -0.488256 17 N -0.402975 18 H 0.354419 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350508 5 C 0.342495 9 C 0.328645 13 C 0.515164 16 O -0.133838 17 N -0.402975 Electronic spatial extent (au): = 608.4939 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4715 Y= 0.7841 Z= -1.3343 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4168 YY= -30.0493 ZZ= -30.4769 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2309 YY= -0.4016 ZZ= -0.8292 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8282 YYY= 1.2166 ZZZ= 0.5311 XYY= -1.6794 XXY= 7.7345 XXZ= -7.8603 XZZ= -0.7897 YZZ= -0.3482 YYZ= -0.6219 XYZ= 1.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2799 YYYY= -175.1944 ZZZZ= -175.9794 XXXY= -22.8721 XXXZ= 16.2870 YYYX= -1.3251 YYYZ= -0.9797 ZZZX= 1.9473 ZZZY= -3.3083 XXYY= -82.0779 XXZZ= -82.6929 YYZZ= -62.6162 XXYZ= 1.0180 YYXZ= 1.2671 ZZXY= -1.6007 N-N= 2.849026868758D+02 E-N=-1.231891560847D+03 KE= 2.866401371258D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351292 29.027825 2 O -14.637523 21.960084 3 O -10.470741 15.888913 4 O -10.412717 15.883936 5 O -10.410938 15.883880 6 O -10.404201 15.883933 7 O -1.244041 2.354120 8 O -1.175403 1.984321 9 O -0.924908 1.422269 10 O -0.919501 1.421142 11 O -0.903876 1.626815 12 O -0.803281 1.580073 13 O -0.734578 1.536188 14 O -0.708021 1.244311 15 O -0.697217 1.266502 16 O -0.669463 1.337255 17 O -0.635625 1.333533 18 O -0.603434 1.142024 19 O -0.594835 1.252675 20 O -0.583681 1.358597 21 O -0.577586 1.185376 22 O -0.574773 1.227173 23 O -0.572420 1.230954 24 O -0.529316 2.014044 25 O -0.487618 2.274124 26 V -0.124596 1.110269 27 V -0.097234 1.335621 28 V -0.068022 1.405757 29 V -0.064445 1.356968 30 V -0.061567 1.745800 31 V -0.050444 1.449416 32 V -0.028780 1.350215 33 V -0.025044 1.388647 34 V -0.018789 1.511856 35 V -0.011971 1.091036 36 V 0.000241 1.312731 37 V 0.006080 1.112334 38 V 0.010623 1.308432 39 V 0.023065 1.306007 40 V 0.037356 1.154501 41 V 0.046703 1.134211 42 V 0.074864 1.979328 43 V 0.290488 1.712184 44 V 0.296774 1.832640 45 V 0.300722 1.836693 46 V 0.313345 1.716730 47 V 0.332280 2.453444 48 V 0.372710 2.480369 49 V 0.421973 1.879982 50 V 0.430403 1.804011 51 V 0.464832 1.872736 52 V 0.538060 2.609437 53 V 0.547995 2.597961 54 V 0.562647 2.770910 55 V 0.584339 2.219222 56 V 0.596191 2.353799 57 V 0.624011 2.256048 58 V 0.644509 2.400659 59 V 0.664552 2.330812 60 V 0.667800 2.385779 61 V 0.683953 2.185428 62 V 0.694519 2.309414 63 V 0.708237 2.312393 64 V 0.722085 2.207921 65 V 0.731619 2.517880 66 V 0.740155 2.493064 67 V 0.742190 2.439745 68 V 0.756621 2.544492 69 V 0.775143 2.530907 70 V 0.780944 2.531532 71 V 0.833715 2.829759 72 V 0.899198 3.144171 73 V 0.990865 2.654088 74 V 1.038159 2.401593 75 V 1.060813 2.419618 76 V 1.192391 2.555315 77 V 1.260277 2.474229 78 V 1.268430 2.488158 79 V 1.278085 2.570983 80 V 1.306256 2.569918 81 V 1.314763 2.586101 82 V 1.429404 2.723443 83 V 1.431903 2.727291 84 V 1.551806 3.182097 85 V 1.602207 3.022847 86 V 1.607978 3.089716 87 V 1.629671 3.178051 88 V 1.637274 3.129269 89 V 1.649768 3.208090 90 V 1.656232 2.979282 91 V 1.689725 3.239588 92 V 1.699190 3.456626 93 V 1.723269 3.259695 94 V 1.824013 2.908469 95 V 1.825226 3.008382 96 V 1.836843 2.911016 97 V 1.857706 3.312818 98 V 1.863264 3.238989 99 V 1.878731 3.248249 100 V 1.892856 3.427027 101 V 1.908255 3.285627 102 V 1.912883 3.223172 103 V 1.917221 3.301195 104 V 1.931475 3.176948 105 V 1.935006 3.318138 106 V 2.053211 3.507223 107 V 2.111091 3.441947 108 V 2.119284 3.458679 109 V 2.143747 3.477221 110 V 2.204365 3.393106 111 V 2.224175 3.407187 112 V 2.231184 3.433982 113 V 2.271052 3.528575 114 V 2.399077 3.662191 115 V 2.406556 3.750064 116 V 2.417631 3.647366 117 V 2.448432 3.593895 118 V 2.451083 3.622907 119 V 2.461266 3.715140 120 V 2.476860 3.640557 121 V 2.489397 3.754452 122 V 2.505352 3.879139 123 V 2.529998 3.877372 124 V 2.637057 4.287157 125 V 2.669101 3.798188 126 V 2.684670 3.957865 127 V 2.702003 3.959810 128 V 2.734563 4.104642 129 V 2.744395 4.158782 130 V 2.747811 4.175914 131 V 2.768370 4.278243 132 V 2.818386 4.288011 133 V 2.976227 4.922301 134 V 3.039671 4.970712 135 V 3.049552 4.958283 136 V 3.068335 5.016131 137 V 3.210193 5.058732 138 V 3.221864 5.098344 139 V 3.223548 5.206806 140 V 3.238814 5.190741 141 V 3.255863 5.142563 142 V 3.282860 5.636878 143 V 3.311241 5.197427 144 V 3.333492 5.347322 145 V 3.797509 9.892057 146 V 3.987735 10.414477 147 V 4.311952 10.166224 148 V 4.334683 10.116000 149 V 4.340166 10.137355 150 V 4.347397 10.183514 Total kinetic energy from orbitals= 2.866401371258D+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 ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28105 2 C 1 S Val( 2S) 1.11563 -0.46697 3 C 1 S Ryd( 3S) 0.00133 1.11955 4 C 1 S Ryd( 4S) 0.00002 4.14323 5 C 1 px Val( 2p) 1.29231 -0.29195 6 C 1 px Ryd( 3p) 0.00333 0.53702 7 C 1 py Val( 2p) 1.25199 -0.28978 8 C 1 py Ryd( 3p) 0.00318 0.52501 9 C 1 pz Val( 2p) 0.81700 -0.25637 10 C 1 pz Ryd( 3p) 0.00343 0.41653 11 C 1 dxy Ryd( 3d) 0.00050 2.08242 12 C 1 dxz Ryd( 3d) 0.00057 2.13823 13 C 1 dyz Ryd( 3d) 0.00047 1.94863 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.29331 15 C 1 dz2 Ryd( 3d) 0.00133 2.11132 16 H 2 S Val( 1S) 0.73334 -0.08689 17 H 2 S Ryd( 2S) 0.00050 0.48623 18 H 2 px Ryd( 2p) 0.00006 2.18250 19 H 2 py Ryd( 2p) 0.00038 2.83574 20 H 2 pz Ryd( 2p) 0.00007 2.11144 21 H 3 S Val( 1S) 0.73254 -0.08633 22 H 3 S Ryd( 2S) 0.00050 0.48131 23 H 3 px Ryd( 2p) 0.00026 2.61556 24 H 3 py Ryd( 2p) 0.00010 2.27855 25 H 3 pz Ryd( 2p) 0.00014 2.23262 26 H 4 S Val( 1S) 0.71598 -0.06909 27 H 4 S Ryd( 2S) 0.00104 0.50174 28 H 4 px Ryd( 2p) 0.00030 2.63761 29 H 4 py Ryd( 2p) 0.00007 2.25386 30 H 4 pz Ryd( 2p) 0.00015 2.27245 31 C 5 S Cor( 1S) 1.99946 -10.28950 32 C 5 S Val( 2S) 1.11156 -0.47376 33 C 5 S Ryd( 3S) 0.00117 1.11094 34 C 5 S Ryd( 4S) 0.00002 4.13714 35 C 5 px Val( 2p) 0.98845 -0.27740 36 C 5 px Ryd( 3p) 0.00304 0.45119 37 C 5 py Val( 2p) 1.21335 -0.29481 38 C 5 py Ryd( 3p) 0.00308 0.50577 39 C 5 pz Val( 2p) 1.16520 -0.29073 40 C 5 pz Ryd( 3p) 0.00308 0.49423 41 C 5 dxy Ryd( 3d) 0.00063 1.99528 42 C 5 dxz Ryd( 3d) 0.00087 2.06564 43 C 5 dyz Ryd( 3d) 0.00047 1.98423 44 C 5 dx2y2 Ryd( 3d) 0.00094 2.24581 45 C 5 dz2 Ryd( 3d) 0.00083 2.24944 46 H 6 S Val( 1S) 0.73009 -0.09188 47 H 6 S Ryd( 2S) 0.00058 0.47973 48 H 6 px Ryd( 2p) 0.00006 2.12318 49 H 6 py Ryd( 2p) 0.00039 2.83010 50 H 6 pz Ryd( 2p) 0.00005 2.15573 51 H 7 S Val( 1S) 0.73252 -0.09409 52 H 7 S Ryd( 2S) 0.00058 0.47721 53 H 7 px Ryd( 2p) 0.00006 2.12763 54 H 7 py Ryd( 2p) 0.00007 2.20351 55 H 7 pz Ryd( 2p) 0.00038 2.77633 56 H 8 S Val( 1S) 0.72511 -0.08819 57 H 8 S Ryd( 2S) 0.00055 0.47397 58 H 8 px Ryd( 2p) 0.00033 2.62543 59 H 8 py Ryd( 2p) 0.00008 2.23410 60 H 8 pz Ryd( 2p) 0.00009 2.25925 61 C 9 S Cor( 1S) 1.99946 -10.28745 62 C 9 S Val( 2S) 1.11199 -0.47223 63 C 9 S Ryd( 3S) 0.00128 1.10864 64 C 9 S Ryd( 4S) 0.00002 4.13893 65 C 9 px Val( 2p) 1.29134 -0.30017 66 C 9 px Ryd( 3p) 0.00357 0.52140 67 C 9 py Val( 2p) 0.79572 -0.26068 68 C 9 py Ryd( 3p) 0.00344 0.39879 69 C 9 pz Val( 2p) 1.28012 -0.29828 70 C 9 pz Ryd( 3p) 0.00314 0.52799 71 C 9 dxy Ryd( 3d) 0.00046 2.04705 72 C 9 dxz Ryd( 3d) 0.00062 2.15760 73 C 9 dyz Ryd( 3d) 0.00038 1.97962 74 C 9 dx2y2 Ryd( 3d) 0.00129 2.13251 75 C 9 dz2 Ryd( 3d) 0.00100 2.22648 76 H 10 S Val( 1S) 0.73692 -0.09745 77 H 10 S Ryd( 2S) 0.00053 0.47596 78 H 10 px Ryd( 2p) 0.00006 2.16939 79 H 10 py Ryd( 2p) 0.00010 2.14411 80 H 10 pz Ryd( 2p) 0.00035 2.78510 81 H 11 S Val( 1S) 0.72712 -0.08703 82 H 11 S Ryd( 2S) 0.00139 0.48944 83 H 11 px Ryd( 2p) 0.00025 2.58382 84 H 11 py Ryd( 2p) 0.00013 2.20178 85 H 11 pz Ryd( 2p) 0.00013 2.33699 86 H 12 S Val( 1S) 0.72689 -0.08817 87 H 12 S Ryd( 2S) 0.00050 0.47607 88 H 12 px Ryd( 2p) 0.00027 2.64426 89 H 12 py Ryd( 2p) 0.00012 2.19557 90 H 12 pz Ryd( 2p) 0.00010 2.27692 91 C 13 S Cor( 1S) 1.99939 -10.36053 92 C 13 S Val( 2S) 1.01818 -0.45916 93 C 13 S Ryd( 3S) 0.00457 1.04920 94 C 13 S Ryd( 4S) 0.00008 4.14402 95 C 13 px Val( 2p) 0.67556 -0.26023 96 C 13 px Ryd( 3p) 0.00604 0.44331 97 C 13 py Val( 2p) 1.12604 -0.30082 98 C 13 py Ryd( 3p) 0.00344 0.54223 99 C 13 pz Val( 2p) 1.06541 -0.28901 100 C 13 pz Ryd( 3p) 0.00472 0.56333 101 C 13 dxy Ryd( 3d) 0.00161 1.95454 102 C 13 dxz Ryd( 3d) 0.00175 2.00641 103 C 13 dyz Ryd( 3d) 0.00088 1.93962 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.17207 105 C 13 dz2 Ryd( 3d) 0.00159 2.26743 106 H 14 S Val( 1S) 0.76101 -0.11532 107 H 14 S Ryd( 2S) 0.00098 0.45764 108 H 14 px Ryd( 2p) 0.00006 2.15289 109 H 14 py Ryd( 2p) 0.00007 2.22961 110 H 14 pz Ryd( 2p) 0.00045 2.79356 111 H 15 S Val( 1S) 0.74923 -0.09727 112 H 15 S Ryd( 2S) 0.00120 0.46590 113 H 15 px Ryd( 2p) 0.00004 2.15520 114 H 15 py Ryd( 2p) 0.00047 2.81645 115 H 15 pz Ryd( 2p) 0.00006 2.24727 116 O 16 S Cor( 1S) 1.99981 -19.16047 117 O 16 S Val( 2S) 1.66987 -1.07335 118 O 16 S Ryd( 3S) 0.00102 1.32595 119 O 16 S Ryd( 4S) 0.00002 3.52340 120 O 16 px Val( 2p) 1.58244 -0.48111 121 O 16 px Ryd( 3p) 0.00198 0.91813 122 O 16 py Val( 2p) 1.70600 -0.47969 123 O 16 py Ryd( 3p) 0.00195 0.95836 124 O 16 pz Val( 2p) 1.75489 -0.49429 125 O 16 pz Ryd( 3p) 0.00132 0.92700 126 O 16 dxy Ryd( 3d) 0.00080 2.19823 127 O 16 dxz Ryd( 3d) 0.00133 2.18971 128 O 16 dyz Ryd( 3d) 0.00152 2.16403 129 O 16 dx2y2 Ryd( 3d) 0.00045 2.00638 130 O 16 dz2 Ryd( 3d) 0.00203 1.87043 131 N 17 S Cor( 1S) 1.99949 -14.46977 132 N 17 S Val( 2S) 1.27221 -0.81622 133 N 17 S Ryd( 3S) 0.00100 1.51660 134 N 17 S Ryd( 4S) 0.00003 3.90276 135 N 17 px Val( 2p) 1.35128 -0.49131 136 N 17 px Ryd( 3p) 0.00048 0.78588 137 N 17 py Val( 2p) 1.34181 -0.48966 138 N 17 py Ryd( 3p) 0.00061 0.80143 139 N 17 pz Val( 2p) 1.34967 -0.48994 140 N 17 pz Ryd( 3p) 0.00060 0.80489 141 N 17 dxy Ryd( 3d) 0.00082 1.89738 142 N 17 dxz Ryd( 3d) 0.00094 1.95845 143 N 17 dyz Ryd( 3d) 0.00078 1.83999 144 N 17 dx2y2 Ryd( 3d) 0.00091 2.09106 145 N 17 dz2 Ryd( 3d) 0.00095 2.08678 146 H 18 S Val( 1S) 0.47552 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45392 148 H 18 px Ryd( 2p) 0.00087 2.32544 149 H 18 py Ryd( 2p) 0.00100 2.50921 150 H 18 pz Ryd( 2p) 0.00091 2.40511 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49141 1.99946 4.47693 0.01502 6.49141 H 2 0.26565 0.00000 0.73334 0.00101 0.73435 H 3 0.26645 0.00000 0.73254 0.00100 0.73355 H 4 0.28246 0.00000 0.71598 0.00156 0.71754 C 5 -0.49216 1.99946 4.47856 0.01414 6.49216 H 6 0.26883 0.00000 0.73009 0.00108 0.73117 H 7 0.26640 0.00000 0.73252 0.00109 0.73360 H 8 0.27384 0.00000 0.72511 0.00105 0.72616 C 9 -0.49381 1.99946 4.47917 0.01518 6.49381 H 10 0.26205 0.00000 0.73692 0.00104 0.73795 H 11 0.27098 0.00000 0.72712 0.00190 0.72902 H 12 0.27212 0.00000 0.72689 0.00099 0.72788 C 13 0.08847 1.99939 3.88519 0.02695 5.91153 H 14 0.23743 0.00000 0.76101 0.00156 0.76257 H 15 0.24901 0.00000 0.74923 0.00177 0.75099 O 16 -0.72545 1.99981 6.71321 0.01244 8.72545 N 17 -0.32160 1.99949 5.31497 0.00714 7.32160 H 18 0.52074 0.00000 0.47552 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.73) 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( 0.75) O 16 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) N 17 [core]2S( 1.27)2p( 4.04) 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 49.69154 0.30846 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69448 ( 99.196% of 38) ================== ============================ Total Lewis 49.69154 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24572 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30846 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) C 1 - H 2 ( 63.30%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0465 -0.0007 0.8560 -0.0076 -0.0402 -0.0261 0.0022 0.0000 -0.0024 0.0195 0.0118 ( 36.70%) 0.6058* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0222 0.0057 2. (1.99048) BD ( 1) C 1 - H 3 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.7013 -0.0109 0.3619 -0.0128 0.3336 0.0201 0.0150 0.0098 0.0054 0.0098 -0.0088 ( 36.68%) 0.6056* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0077 -0.0126 3. (1.99057) BD ( 1) C 1 - H 4 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7098 0.0135 0.2897 -0.0125 0.3770 0.0170 -0.0123 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0058 -0.0124 4. (1.98442) BD ( 1) C 1 - N 17 ( 33.59%) 0.5796* C 1 s( 20.44%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2260 0.0105 -0.8603 -0.0363 -0.0005 0.0027 -0.0172 -0.0022 0.0365 ( 66.41%) 0.8149* N 17 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0386 0.0008 -0.2227 0.0001 0.8334 0.0007 -0.0007 0.0020 -0.0074 -0.0008 0.0157 5. (1.99060) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0442 -0.0224 0.8540 -0.0046 -0.0662 0.0136 -0.0052 0.0001 0.0050 0.0188 0.0108 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 -0.0003 6. (1.99083) BD ( 1) C 5 - H 7 ( 63.35%) 0.7959* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0562 -0.0227 -0.2477 0.0140 0.8195 -0.0009 0.0015 -0.0056 0.0124 0.0019 -0.0184 ( 36.65%) 0.6054* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0045 -0.0224 7. (1.99028) BD ( 1) C 5 - H 8 ( 63.69%) 0.7981* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7155 0.0064 0.3003 -0.0157 0.3637 -0.0192 0.0122 0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0070 8. (1.98455) BD ( 1) C 5 - N 17 ( 34.07%) 0.5837* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3429 0.0154 0.4357 0.0199 -0.0209 -0.0265 0.0135 0.0162 -0.0057 ( 65.93%) 0.8119* N 17 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3335 0.0002 -0.4264 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0026 9. (1.99112) BD ( 1) C 9 - H 10 ( 63.13%) 0.7945* C 9 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0472 -0.0027 -0.1954 -0.0242 0.8348 -0.0118 0.0002 -0.0022 0.0053 -0.0002 -0.0224 ( 36.87%) 0.6072* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0094 -0.0209 10. (1.99098) BD ( 1) C 9 - H 11 ( 63.67%) 0.7979* C 9 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6811 0.0126 0.2982 0.0201 0.4245 -0.0081 -0.0082 -0.0162 0.0053 0.0120 -0.0020 ( 36.33%) 0.6027* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0110 11. (1.99045) BD ( 1) C 9 - H 12 ( 63.61%) 0.7976* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 0.7300 -0.0137 0.2898 0.0205 0.3420 -0.0085 0.0085 0.0140 0.0041 0.0140 -0.0052 ( 36.39%) 0.6032* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 12. (1.98524) BD ( 1) C 9 - N 17 ( 34.06%) 0.5836* C 9 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 -0.0008 0.0008 -0.8854 -0.0377 0.0702 0.0034 0.0002 0.0002 -0.0054 -0.0345 -0.0198 ( 65.94%) 0.8120* N 17 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0012 0.0004 0.8598 0.0020 -0.0754 -0.0001 0.0007 -0.0003 -0.0028 -0.0153 -0.0088 13. (1.99025) BD ( 1) C 13 - H 14 ( 62.33%) 0.7895* C 13 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 -0.2143 0.0248 0.8185 -0.0094 -0.0006 0.0025 0.0124 0.0031 -0.0217 ( 37.67%) 0.6137* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0028 -0.0233 14. (1.98441) BD ( 1) C 13 - H 15 ( 62.92%) 0.7932* C 13 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 0.8382 -0.0146 -0.1231 0.0167 0.0051 -0.0013 0.0078 0.0214 0.0091 ( 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. (1.99697) BD ( 1) C 13 - O 16 ( 33.90%) 0.5822* C 13 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3357 0.0030 0.4081 0.0230 -0.0283 -0.0315 0.0156 0.0185 -0.0075 ( 66.10%) 0.8130* O 16 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6520 0.0052 -0.2711 -0.0071 -0.4216 -0.0002 -0.0059 -0.0233 0.0012 0.0135 0.0059 16. (1.98195) BD ( 1) C 13 - N 17 ( 32.72%) 0.5720* C 13 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3686 -0.0078 -0.3806 -0.0037 -0.0247 -0.0248 -0.0101 -0.0185 0.0103 ( 67.28%) 0.8202* N 17 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7402 -0.0032 0.3154 -0.0016 0.3429 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0046 17. (1.98889) BD ( 1) O 16 - H 18 ( 76.26%) 0.8733* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.4313 -0.0283 0.6305 0.0164 -0.4401 0.0092 -0.0049 0.0036 -0.0224 -0.0098 0.0102 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0324 0.0224 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99939) CR ( 1) C 13 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 22. (1.99981) CR ( 1) O 16 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 23. (1.99949) CR ( 1) N 17 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 24. (1.97913) LP ( 1) O 16 s( 45.50%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.2783 -0.0037 -0.2479 0.0063 0.6366 -0.0070 -0.0111 0.0136 0.0121 0.0016 -0.0169 25. (1.90253) LP ( 2) O 16 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0362 0.0072 -0.0006 0.5566 -0.0087 0.6825 -0.0086 0.4707 -0.0062 0.0147 -0.0097 -0.0157 0.0020 -0.0250 26. (0.00336) RY*( 1) C 1 s( 0.31%)p99.99( 92.26%)d23.57( 7.42%) 0.0000 -0.0024 0.0560 -0.0037 0.0169 0.8256 0.0123 0.4478 -0.0034 0.2001 -0.0139 -0.2308 -0.1148 -0.0738 -0.0466 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0121 0.0010 0.0118 0.4840 -0.0173 -0.7902 -0.0059 -0.2222 0.0074 -0.1533 0.1984 0.1252 0.1126 28. (0.00162) RY*( 3) C 1 s( 52.45%)p 0.87( 45.65%)d 0.04( 1.90%) 0.0000 -0.0073 0.7242 -0.0001 -0.0051 -0.0633 0.0114 -0.2092 -0.0448 0.6377 0.0066 0.0789 -0.0260 0.0283 0.1061 29. (0.00031) RY*( 4) C 1 s( 42.38%)p 1.17( 49.73%)d 0.19( 7.89%) 0.0000 0.0148 0.6265 0.1764 0.0051 -0.0178 -0.0079 0.1990 0.0317 -0.6755 -0.0277 -0.0827 -0.1162 -0.0611 0.2325 30. (0.00004) RY*( 5) C 1 s( 8.50%)p 0.39( 3.28%)d10.37( 88.21%) 31. (0.00002) RY*( 6) C 1 s( 0.75%)p 8.89( 6.64%)d99.99( 92.61%) 32. (0.00002) RY*( 7) C 1 s( 0.02%)p99.99( 6.88%)d99.99( 93.11%) 33. (0.00001) RY*( 8) C 1 s( 2.74%)p 0.80( 2.18%)d34.73( 95.08%) 34. (0.00001) RY*( 9) C 1 s( 0.38%)p 0.89( 0.34%)d99.99( 99.27%) 35. (0.00000) RY*(10) C 1 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.06%) 36. (0.00051) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0010 -0.0333 0.0199 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 3 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0307 0.0074 0.0172 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.18%)p99.99( 99.82%) 44. (0.00105) RY*( 1) H 4 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0051 0.0830 45. (0.00007) RY*( 2) H 4 s( 1.13%)p87.11( 98.87%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 48. (0.00303) RY*( 1) C 5 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0190 0.0006 -0.0014 -0.0100 -0.0168 -0.7646 0.0127 0.5588 0.1496 -0.1094 -0.0572 0.1400 0.2121 49. (0.00297) RY*( 2) C 5 s( 0.59%)p99.99( 89.70%)d16.46( 9.71%) 0.0000 0.0009 0.0768 0.0020 -0.0184 -0.5575 -0.0084 -0.4461 -0.0118 -0.6218 0.0580 0.0766 -0.0704 0.2290 -0.1747 50. (0.00116) RY*( 3) C 5 s( 60.29%)p 0.63( 37.69%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0312 0.5256 0.0183 -0.1801 0.0227 -0.2576 -0.0810 -0.0902 0.0660 0.0327 -0.0088 51. (0.00027) RY*( 4) C 5 s( 36.61%)p 1.64( 60.07%)d 0.09( 3.32%) 0.0000 0.0154 0.5714 0.1983 0.0261 -0.5883 -0.0135 0.3110 -0.0175 0.3958 -0.0905 -0.1092 0.0456 0.0954 -0.0440 52. (0.00003) RY*( 5) C 5 s( 0.89%)p10.28( 9.11%)d99.99( 90.00%) 53. (0.00002) RY*( 6) C 5 s( 2.04%)p 1.17( 2.39%)d46.82( 95.57%) 54. (0.00001) RY*( 7) C 5 s( 2.20%)p 0.12( 0.26%)d44.35( 97.54%) 55. (0.00001) RY*( 8) C 5 s( 1.74%)p 1.11( 1.93%)d55.29( 96.32%) 56. (0.00001) RY*( 9) C 5 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 57. (0.00000) RY*(10) C 5 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 58. (0.00058) RY*( 1) H 6 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0430 -0.0325 0.0077 59. (0.00005) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.22%)p99.99( 99.78%) 62. (0.00058) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0300 0.0147 -0.0315 63. (0.00005) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 64. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 65. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00055) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0218 0.0296 67. (0.00005) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 68. (0.00005) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 69. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 70. (0.00364) RY*( 1) C 9 s( 0.33%)p99.99( 92.97%)d20.45( 6.70%) 0.0000 -0.0032 0.0571 -0.0033 0.0199 0.8391 -0.0090 0.1905 0.0114 0.4344 -0.2229 -0.0409 -0.1140 0.0122 0.0504 71. (0.00306) RY*( 2) C 9 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 -0.0096 -0.4485 0.0011 0.0722 0.0177 0.8332 0.1455 0.0399 -0.2592 -0.0154 0.0931 72. (0.00152) RY*( 3) C 9 s( 50.78%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0045 -0.0035 -0.1053 -0.0475 0.6678 0.0027 -0.1202 0.0814 0.0174 0.0348 -0.0569 -0.0839 73. (0.00035) RY*( 4) C 9 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6444 0.1391 0.0035 0.0316 0.0315 -0.6789 -0.0024 0.0833 -0.1408 -0.0289 -0.0527 -0.2498 -0.0977 74. (0.00005) RY*( 5) C 9 s( 3.32%)p 2.49( 8.28%)d26.61( 88.40%) 75. (0.00002) RY*( 6) C 9 s( 1.81%)p 4.34( 7.87%)d49.79( 90.31%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 77. (0.00001) RY*( 8) C 9 s( 2.07%)p 1.66( 3.45%)d45.59( 94.48%) 78. (0.00002) RY*( 9) C 9 s( 15.64%)p 0.05( 0.75%)d 5.35( 83.62%) 79. (0.00000) RY*(10) C 9 s( 82.53%)p 0.03( 2.23%)d 0.18( 15.24%) 80. (0.00053) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0153 -0.0350 81. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00141) RY*( 1) H 11 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0842 0.0088 85. (0.00006) RY*( 2) H 11 s( 0.77%)p99.99( 99.23%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 88. (0.00050) RY*( 1) H 12 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0361 0.0182 0.0163 89. (0.00005) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 90. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00541) RY*( 1) C 13 s( 2.24%)p33.35( 74.78%)d10.25( 22.98%) 0.0000 -0.0277 0.1316 0.0658 0.0463 -0.6735 0.0044 -0.2935 0.0171 0.4535 -0.2092 -0.0232 0.1593 -0.3341 0.2200 93. (0.00513) RY*( 2) C 13 s( 31.44%)p 1.61( 50.66%)d 0.57( 17.91%) 0.0000 0.0113 0.5604 -0.0152 -0.0094 -0.0977 0.0434 0.0177 0.0258 -0.7029 -0.1196 -0.1323 0.1405 -0.3460 0.0884 94. (0.00279) RY*( 3) C 13 s( 5.80%)p14.30( 82.88%)d 1.95( 11.33%) 0.0000 0.0171 0.2371 -0.0383 -0.0149 0.4119 -0.0185 -0.8090 0.0344 0.0539 -0.0779 -0.0857 -0.0347 0.2220 0.2222 95. (0.00163) RY*( 4) C 13 s( 12.76%)p 1.30( 16.58%)d 5.54( 70.66%) 0.0000 0.0062 0.3530 -0.0549 -0.0130 0.0503 -0.0032 0.3038 0.0175 0.2655 0.5547 -0.3881 0.0051 0.1197 0.4837 96. (0.00103) RY*( 5) C 13 s( 39.49%)p 0.12( 4.86%)d 1.41( 55.65%) 0.0000 0.0065 0.6234 0.0785 -0.0397 -0.0925 0.0123 0.0581 0.0142 0.1865 0.1352 0.6014 -0.1312 0.2512 -0.3101 97. (0.00064) RY*( 6) C 13 s( 0.91%)p46.83( 42.64%)d62.00( 56.45%) 0.0000 0.0228 0.0680 -0.0629 -0.0297 0.5448 0.0077 0.2137 0.0116 0.2878 -0.2127 0.3438 0.0704 -0.5757 0.2543 98. (0.00011) RY*( 7) C 13 s( 35.49%)p 0.37( 13.23%)d 1.44( 51.28%) 0.0000 0.0053 0.2257 0.5513 0.0157 0.2230 -0.0013 0.1251 -0.0101 0.2580 -0.2726 -0.4795 0.1803 0.0031 -0.4196 99. (0.00002) RY*( 8) C 13 s( 1.34%)p 7.61( 10.19%)d66.03( 88.47%) 100. (0.00001) RY*( 9) C 13 s( 0.77%)p 0.71( 0.55%)d99.99( 98.68%) 101. (0.00000) RY*(10) C 13 s( 69.63%)p 0.06( 4.32%)d 0.37( 26.06%) 102. (0.00100) RY*( 1) H 14 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0888 0.0321 -0.0918 103. (0.00008) RY*( 2) H 14 s( 0.18%)p99.99( 99.82%) 104. (0.00004) RY*( 3) H 14 s( 1.12%)p88.02( 98.88%) 105. (0.00001) RY*( 4) H 14 s( 0.49%)p99.99( 99.51%) 106. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1153 0.0929 107. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 108. (0.00003) RY*( 3) H 15 s( 1.48%)p66.69( 98.52%) 109. (0.00001) RY*( 4) H 15 s( 0.73%)p99.99( 99.27%) 110. (0.00185) RY*( 1) O 16 s( 3.04%)p29.40( 89.26%)d 2.54( 7.70%) 0.0000 -0.0007 0.1714 -0.0314 0.0035 0.2211 0.0050 0.7544 -0.0021 -0.5241 0.1670 -0.0849 0.0022 0.1305 0.1576 111. (0.00125) RY*( 2) O 16 s( 8.28%)p10.54( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2876 -0.0098 -0.0043 -0.6000 -0.0071 -0.3415 -0.0077 -0.6296 -0.0272 -0.1278 0.0667 -0.1009 0.1108 112. (0.00015) RY*( 3) O 16 s( 74.87%)p 0.26( 19.28%)d 0.08( 5.85%) 0.0000 0.0004 0.8613 0.0832 -0.0025 -0.1203 0.0000 0.0849 -0.0132 0.4135 0.0756 -0.0226 -0.0380 0.2184 -0.0556 113. (0.00006) RY*( 4) O 16 s( 5.06%)p16.77( 84.91%)d 1.98( 10.02%) 114. (0.00000) RY*( 5) O 16 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 115. (0.00001) RY*( 6) O 16 s( 1.32%)p 2.08( 2.76%)d72.51( 95.92%) 116. (0.00000) RY*( 7) O 16 s( 2.08%)p 3.18( 6.60%)d43.95( 91.32%) 117. (0.00001) RY*( 8) O 16 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 118. (0.00001) RY*( 9) O 16 s( 5.66%)p 0.82( 4.62%)d15.86( 89.72%) 119. (0.00000) RY*(10) O 16 s( 0.04%)p21.21( 0.89%)d99.99( 99.07%) 120. (0.00128) RY*( 1) N 17 s( 52.83%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7249 -0.0536 0.0052 -0.1560 0.0036 0.3979 0.0027 0.5162 0.0040 0.0705 0.1034 0.0823 -0.0089 121. (0.00087) RY*( 2) N 17 s( 19.05%)p 3.22( 61.28%)d 1.03( 19.67%) 0.0000 0.0005 0.4312 0.0678 0.0070 0.5721 0.0011 -0.5301 -0.0013 -0.0665 -0.0292 0.4094 0.0792 -0.1309 0.0692 122. (0.00068) RY*( 3) N 17 s( 5.70%)p 0.82( 4.66%)d15.72( 89.64%) 0.0000 0.0004 0.2369 0.0297 0.0027 0.1702 0.0010 -0.0527 -0.0031 -0.1218 0.7442 -0.4770 -0.3063 0.0456 0.1383 123. (0.00065) RY*( 4) N 17 s( 0.84%)p 0.51( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 0.0023 -0.0343 -0.0059 0.0513 -0.0054 -0.0202 -0.2054 0.2185 -0.9093 -0.0057 -0.2655 124. (0.00058) RY*( 5) N 17 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2778 0.0422 -0.0161 -0.0779 0.0031 -0.1070 -0.0083 -0.2057 -0.5693 -0.5019 -0.1111 -0.1063 0.5112 125. (0.00055) RY*( 6) N 17 s( 1.28%)p 4.22( 5.38%)d73.17( 93.34%) 0.0000 0.0005 0.1129 0.0027 -0.0064 -0.0509 -0.0152 -0.2035 0.0097 0.0974 -0.0767 -0.3995 0.1130 -0.5807 -0.6465 126. (0.00042) RY*( 7) N 17 s( 3.08%)p 2.01( 6.19%)d29.43( 90.72%) 0.0000 0.0007 0.1454 0.0984 -0.0043 0.0757 0.0115 -0.1865 0.0139 -0.1452 -0.1856 -0.2525 0.1120 0.7753 -0.4420 127. (0.00029) RY*( 8) N 17 s( 8.98%)p 8.92( 80.09%)d 1.22( 10.93%) 0.0000 0.0019 0.2934 0.0611 0.0040 -0.1157 -0.0042 0.4036 0.0029 -0.7903 0.0558 0.1930 0.1559 -0.1392 -0.1589 128. (0.00020) RY*( 9) N 17 s( 2.56%)p34.89( 89.40%)d 3.14( 8.04%) 0.0000 0.0044 0.1598 0.0088 0.0050 -0.7672 0.0009 -0.5485 -0.0029 -0.0673 0.1866 0.1978 0.0011 0.0456 0.0655 129. (0.00001) RY*(10) N 17 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 130. (0.00123) RY*( 1) H 18 s( 54.79%)p 0.83( 45.21%) 0.0078 0.7402 0.3945 0.5408 0.0638 131. (0.00081) RY*( 2) H 18 s( 21.76%)p 3.60( 78.24%) 0.0094 0.4663 -0.1709 -0.4244 -0.7570 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 -0.7079 -0.1574 0.5236 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.11( 96.31%) 134. (0.00475) BD*( 1) C 1 - H 2 ( 36.70%) 0.6058* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0465 0.0007 -0.8560 0.0076 0.0402 0.0261 -0.0022 0.0000 0.0024 -0.0195 -0.0118 ( 63.30%) -0.7956* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0222 -0.0057 135. (0.00457) BD*( 1) C 1 - H 3 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.7013 0.0109 -0.3619 0.0128 -0.3336 -0.0201 -0.0150 -0.0098 -0.0054 -0.0098 0.0088 ( 63.32%) -0.7958* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0077 0.0126 136. (0.00645) BD*( 1) C 1 - H 4 ( 35.78%) 0.5982* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7098 -0.0135 -0.2897 0.0125 -0.3770 -0.0170 0.0123 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0058 0.0124 137. (0.01841) BD*( 1) C 1 - N 17 ( 66.41%) 0.8149* C 1 s( 20.44%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2260 0.0105 -0.8603 -0.0363 -0.0005 0.0027 -0.0172 -0.0022 0.0365 ( 33.59%) -0.5796* N 17 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0386 0.0008 -0.2227 0.0001 0.8334 0.0007 -0.0007 0.0020 -0.0074 -0.0008 0.0157 138. (0.00521) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0442 0.0224 -0.8540 0.0046 0.0662 -0.0136 0.0052 -0.0001 -0.0050 -0.0188 -0.0108 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0003 139. (0.00514) BD*( 1) C 5 - H 7 ( 36.65%) 0.6054* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0562 0.0227 0.2477 -0.0140 -0.8195 0.0009 -0.0015 0.0056 -0.0124 -0.0019 0.0184 ( 63.35%) -0.7959* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0045 0.0224 140. (0.00457) BD*( 1) C 5 - H 8 ( 36.31%) 0.6025* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7155 -0.0064 -0.3003 0.0157 -0.3637 0.0192 -0.0122 -0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0070 141. (0.01702) BD*( 1) C 5 - N 17 ( 65.93%) 0.8119* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3429 0.0154 0.4357 0.0199 -0.0209 -0.0265 0.0135 0.0162 -0.0057 ( 34.07%) -0.5837* N 17 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3335 0.0002 -0.4264 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0026 142. (0.00504) BD*( 1) C 9 - H 10 ( 36.87%) 0.6072* C 9 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0472 0.0027 0.1954 0.0242 -0.8348 0.0118 -0.0002 0.0022 -0.0053 0.0002 0.0224 ( 63.13%) -0.7945* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0094 0.0209 143. (0.00663) BD*( 1) C 9 - H 11 ( 36.33%) 0.6027* C 9 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6811 -0.0126 -0.2982 -0.0201 -0.4245 0.0081 0.0082 0.0162 -0.0053 -0.0120 0.0020 ( 63.67%) -0.7979* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0110 144. (0.00477) BD*( 1) C 9 - H 12 ( 36.39%) 0.6032* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 -0.7300 0.0137 -0.2898 -0.0205 -0.3420 0.0085 -0.0085 -0.0140 -0.0041 -0.0140 0.0052 ( 63.61%) -0.7976* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 145. (0.01906) BD*( 1) C 9 - N 17 ( 65.94%) 0.8120* C 9 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 -0.0008 0.0008 -0.8854 -0.0377 0.0702 0.0034 0.0002 0.0002 -0.0054 -0.0345 -0.0198 ( 34.06%) -0.5836* N 17 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0012 0.0004 0.8598 0.0020 -0.0754 -0.0001 0.0007 -0.0003 -0.0028 -0.0153 -0.0088 146. (0.01893) BD*( 1) C 13 - H 14 ( 37.67%) 0.6137* C 13 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 0.2143 -0.0248 -0.8185 0.0094 0.0006 -0.0025 -0.0124 -0.0031 0.0217 ( 62.33%) -0.7895* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0028 0.0233 147. (0.02208) BD*( 1) C 13 - H 15 ( 37.08%) 0.6089* C 13 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 -0.8382 0.0146 0.1231 -0.0167 -0.0051 0.0013 -0.0078 -0.0214 -0.0091 ( 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. (0.00724) BD*( 1) C 13 - O 16 ( 66.10%) 0.8130* C 13 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3357 0.0030 0.4081 0.0230 -0.0283 -0.0315 0.0156 0.0185 -0.0075 ( 33.90%) -0.5822* O 16 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6520 0.0052 -0.2711 -0.0071 -0.4216 -0.0002 -0.0059 -0.0233 0.0012 0.0135 0.0059 149. (0.08999) BD*( 1) C 13 - N 17 ( 67.28%) 0.8202* C 13 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3686 -0.0078 -0.3806 -0.0037 -0.0247 -0.0248 -0.0101 -0.0185 0.0103 ( 32.72%) -0.5720* N 17 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7402 -0.0032 0.3154 -0.0016 0.3429 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0046 150. (0.00587) BD*( 1) O 16 - H 18 ( 23.74%) 0.4872* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.4313 0.0283 -0.6305 -0.0164 0.4401 -0.0092 0.0049 -0.0036 0.0224 0.0098 -0.0102 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0324 -0.0224 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 14 166.8 82.8 166.7 97.0 3.2 -- -- -- 14. BD ( 1) C 13 - H 15 82.6 274.0 82.6 270.4 3.6 -- -- -- 15. BD ( 1) C 13 - O 16 60.9 156.4 62.1 155.4 1.5 120.6 337.1 1.6 16. BD ( 1) C 13 - N 17 66.8 23.9 65.1 27.0 3.4 -- -- -- 17. BD ( 1) O 16 - H 18 121.9 123.4 118.5 125.4 3.8 -- -- -- 24. LP ( 1) O 16 -- -- 30.5 220.6 -- -- -- -- 25. LP ( 2) O 16 -- -- 61.9 50.9 -- -- -- -- 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 /145. BD*( 1) C 9 - N 17 2.67 0.77 0.041 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 13 - N 17 2.62 0.72 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 17 2.75 0.77 0.041 4. BD ( 1) C 1 - N 17 / 48. RY*( 1) C 5 0.86 1.60 0.033 4. BD ( 1) C 1 - N 17 / 71. RY*( 2) C 9 0.93 1.60 0.034 4. BD ( 1) C 1 - N 17 / 92. RY*( 1) C 13 0.77 1.78 0.033 4. BD ( 1) C 1 - N 17 /139. BD*( 1) C 5 - H 7 1.14 1.18 0.033 4. BD ( 1) C 1 - N 17 /141. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /142. BD*( 1) C 9 - H 10 1.15 1.17 0.033 4. BD ( 1) C 1 - N 17 /145. BD*( 1) C 9 - N 17 0.67 0.97 0.023 4. BD ( 1) C 1 - N 17 /146. BD*( 1) C 13 - H 14 0.77 1.16 0.027 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 17 2.73 0.78 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 17 2.69 0.78 0.041 7. BD ( 1) C 5 - H 8 /149. BD*( 1) C 13 - N 17 2.59 0.73 0.040 8. BD ( 1) C 5 - N 17 / 27. RY*( 2) C 1 1.00 1.59 0.036 8. BD ( 1) C 5 - N 17 / 71. RY*( 2) C 9 0.99 1.60 0.036 8. BD ( 1) C 5 - N 17 /136. BD*( 1) C 1 - H 4 1.01 1.21 0.031 8. BD ( 1) C 5 - N 17 /137. BD*( 1) C 1 - N 17 0.68 0.98 0.023 8. BD ( 1) C 5 - N 17 /143. BD*( 1) C 9 - H 11 1.09 1.19 0.032 8. BD ( 1) C 5 - N 17 /145. BD*( 1) C 9 - N 17 0.68 0.98 0.023 8. BD ( 1) C 5 - N 17 /148. BD*( 1) C 13 - O 16 1.68 1.06 0.038 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 17 2.65 0.78 0.041 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 17 2.76 0.78 0.042 11. BD ( 1) C 9 - H 12 /149. BD*( 1) C 13 - N 17 2.70 0.73 0.040 12. BD ( 1) C 9 - N 17 / 27. RY*( 2) C 1 0.92 1.59 0.034 12. BD ( 1) C 9 - N 17 / 48. RY*( 1) C 5 1.06 1.61 0.037 12. BD ( 1) C 9 - N 17 / 94. RY*( 3) C 13 1.13 1.69 0.039 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 1 - H 2 1.05 1.19 0.032 12. BD ( 1) C 9 - N 17 /137. BD*( 1) C 1 - N 17 0.67 0.98 0.023 12. BD ( 1) C 9 - N 17 /138. BD*( 1) C 5 - H 6 1.11 1.18 0.032 12. BD ( 1) C 9 - N 17 /141. BD*( 1) C 5 - N 17 0.65 0.98 0.023 12. BD ( 1) C 9 - N 17 /147. BD*( 1) C 13 - H 15 0.64 1.18 0.025 13. BD ( 1) C 13 - H 14 /110. RY*( 1) O 16 0.51 1.74 0.027 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 1 - N 17 2.32 0.80 0.039 14. BD ( 1) C 13 - H 15 /110. RY*( 1) O 16 1.02 1.73 0.038 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 9 - N 17 2.58 0.79 0.040 14. BD ( 1) C 13 - H 15 /150. BD*( 1) O 16 - H 18 2.21 1.01 0.042 15. BD ( 1) C 13 - O 16 /141. BD*( 1) C 5 - N 17 0.97 1.14 0.030 16. BD ( 1) C 13 - N 17 / 26. RY*( 1) C 1 1.22 1.54 0.039 16. BD ( 1) C 13 - N 17 / 49. RY*( 2) C 5 1.29 1.57 0.040 16. BD ( 1) C 13 - N 17 / 70. RY*( 1) C 9 1.16 1.51 0.038 16. BD ( 1) C 13 - N 17 /111. RY*( 2) O 16 0.55 1.80 0.028 16. BD ( 1) C 13 - N 17 /135. BD*( 1) C 1 - H 3 1.19 1.16 0.033 16. BD ( 1) C 13 - N 17 /137. BD*( 1) C 1 - N 17 0.57 0.95 0.021 16. BD ( 1) C 13 - N 17 /140. BD*( 1) C 5 - H 8 1.18 1.16 0.033 16. BD ( 1) C 13 - N 17 /144. BD*( 1) C 9 - H 12 1.23 1.16 0.034 16. BD ( 1) C 13 - N 17 /145. BD*( 1) C 9 - N 17 0.55 0.95 0.020 17. BD ( 1) O 16 - H 18 / 92. RY*( 1) C 13 0.95 1.78 0.037 17. BD ( 1) O 16 - H 18 / 93. RY*( 2) C 13 0.86 1.92 0.036 17. BD ( 1) O 16 - H 18 /146. BD*( 1) C 13 - H 14 0.63 1.17 0.024 17. BD ( 1) O 16 - H 18 /147. BD*( 1) C 13 - H 15 1.86 1.18 0.042 17. BD ( 1) O 16 - H 18 /149. BD*( 1) C 13 - N 17 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.52 10.76 0.067 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.61 10.80 0.073 18. CR ( 1) C 1 /127. RY*( 8) N 17 0.78 11.24 0.084 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.53 10.77 0.068 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.52 10.76 0.067 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.51 10.76 0.066 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.57 10.79 0.070 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 21. CR ( 1) C 13 /128. RY*( 9) N 17 0.54 11.21 0.069 21. CR ( 1) C 13 /148. BD*( 1) C 13 - O 16 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) O 16 - H 18 0.54 10.65 0.067 22. CR ( 1) O 16 / 92. RY*( 1) C 13 0.89 20.04 0.119 22. CR ( 1) O 16 / 93. RY*( 2) C 13 0.59 20.18 0.098 22. CR ( 1) O 16 / 94. RY*( 3) C 13 0.91 19.94 0.121 23. CR ( 1) N 17 / 28. RY*( 3) C 1 0.85 15.33 0.102 23. CR ( 1) N 17 / 50. RY*( 3) C 5 0.78 15.38 0.098 23. CR ( 1) N 17 / 72. RY*( 3) C 9 0.89 15.31 0.104 24. LP ( 1) O 16 / 92. RY*( 1) C 13 0.89 1.64 0.034 24. LP ( 1) O 16 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 16 / 94. RY*( 3) C 13 0.70 1.54 0.030 24. LP ( 1) O 16 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 16 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 16 /146. BD*( 1) C 13 - H 14 3.97 1.03 0.057 24. LP ( 1) O 16 /147. BD*( 1) C 13 - H 15 1.21 1.04 0.032 25. LP ( 2) O 16 / 92. RY*( 1) C 13 0.69 1.37 0.028 25. LP ( 2) O 16 / 93. RY*( 2) C 13 0.70 1.51 0.030 25. LP ( 2) O 16 / 97. RY*( 6) C 13 0.96 1.84 0.039 25. LP ( 2) O 16 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 16 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 16 /141. BD*( 1) C 5 - N 17 0.58 0.56 0.016 25. LP ( 2) O 16 /146. BD*( 1) C 13 - H 14 0.82 0.75 0.023 25. LP ( 2) O 16 /147. BD*( 1) C 13 - H 15 2.98 0.77 0.043 25. LP ( 2) O 16 /149. BD*( 1) C 13 - N 17 18.95 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99083 -0.70257 145(v) 2. BD ( 1) C 1 - H 3 1.99048 -0.70345 149(v) 3. BD ( 1) C 1 - H 4 1.99057 -0.69942 141(v) 4. BD ( 1) C 1 - N 17 1.98442 -0.89992 142(v),139(v),71(v),48(v) 92(v),146(v),145(g),141(g) 5. BD ( 1) C 5 - H 6 1.99060 -0.70999 145(v) 6. BD ( 1) C 5 - H 7 1.99083 -0.71067 137(v) 7. BD ( 1) C 5 - H 8 1.99028 -0.70907 149(v) 8. BD ( 1) C 5 - N 17 1.98455 -0.90898 148(v),143(v),136(v),27(v) 71(v),145(g),137(g) 9. BD ( 1) C 9 - H 10 1.99112 -0.71043 137(v) 10. BD ( 1) C 9 - H 11 1.99098 -0.70876 141(v) 11. BD ( 1) C 9 - H 12 1.99045 -0.70834 149(v) 12. BD ( 1) C 9 - N 17 1.98524 -0.90696 94(v),138(v),48(v),134(v) 27(v),137(g),141(g),147(v) 13. BD ( 1) C 13 - H 14 1.99025 -0.73187 137(v),110(v) 14. BD ( 1) C 13 - H 15 1.98441 -0.71934 145(v),150(v),110(v) 15. BD ( 1) C 13 - O 16 1.99697 -1.06956 141(v) 16. BD ( 1) C 13 - N 17 1.98195 -0.87675 49(v),144(v),26(v),135(v) 140(v),70(v),137(g),145(g) 111(v) 17. BD ( 1) O 16 - H 18 1.98889 -0.90663 147(v),92(v),93(v),146(v) 149(v) 18. CR ( 1) C 1 1.99946 -10.28092 127(v),44(v),40(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28935 66(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28732 84(v),88(v),80(v) 21. CR ( 1) C 13 1.99939 -10.36050 128(v),150(v),148(g) 22. CR ( 1) O 16 1.99981 -19.16071 94(v),92(v),93(v) 23. CR ( 1) N 17 1.99949 -14.46991 72(v),28(v),50(v) 24. LP ( 1) O 16 1.97913 -0.76075 146(v),147(v),92(v),95(v) 94(v),93(v),132(v) 25. LP ( 2) O 16 1.90253 -0.48928 149(v),147(v),131(v),130(v) 97(v),146(v),93(v),92(v) 141(r) 26. RY*( 1) C 1 0.00336 0.66762 27. RY*( 2) C 1 0.00310 0.68277 28. RY*( 3) C 1 0.00162 0.86338 29. RY*( 4) C 1 0.00031 0.96026 30. RY*( 5) C 1 0.00004 2.12487 31. RY*( 6) C 1 0.00002 1.95590 32. RY*( 7) C 1 0.00002 1.83902 33. RY*( 8) C 1 0.00001 2.25837 34. RY*( 9) C 1 0.00001 2.13405 35. RY*( 10) C 1 0.00000 3.79718 36. RY*( 1) H 2 0.00051 0.48207 37. RY*( 2) H 2 0.00006 2.18103 38. RY*( 3) H 2 0.00005 2.16633 39. RY*( 4) H 2 0.00000 2.78152 40. RY*( 1) H 3 0.00050 0.47668 41. RY*( 2) H 3 0.00006 2.17362 42. RY*( 3) H 3 0.00005 2.16347 43. RY*( 4) H 3 0.00000 2.78924 44. RY*( 1) H 4 0.00105 0.52366 45. RY*( 2) H 4 0.00007 2.19404 46. RY*( 3) H 4 0.00005 2.18582 47. RY*( 4) H 4 0.00001 2.75643 48. RY*( 1) C 5 0.00303 0.69898 49. RY*( 2) C 5 0.00297 0.69448 50. RY*( 3) C 5 0.00116 0.91452 51. RY*( 4) C 5 0.00027 0.85738 52. RY*( 5) C 5 0.00003 1.92778 53. RY*( 6) C 5 0.00002 2.03006 54. RY*( 7) C 5 0.00001 2.12156 55. RY*( 8) C 5 0.00001 1.95773 56. RY*( 9) C 5 0.00001 2.14448 57. RY*( 10) C 5 0.00000 3.86121 58. RY*( 1) H 6 0.00058 0.47824 59. RY*( 2) H 6 0.00005 2.16895 60. RY*( 3) H 6 0.00005 2.16815 61. RY*( 4) H 6 0.00000 2.76829 62. RY*( 1) H 7 0.00058 0.47415 63. RY*( 2) H 7 0.00005 2.17194 64. RY*( 3) H 7 0.00005 2.16505 65. RY*( 4) H 7 0.00000 2.76849 66. RY*( 1) H 8 0.00055 0.46954 67. RY*( 2) H 8 0.00005 2.17332 68. RY*( 3) H 8 0.00005 2.17101 69. RY*( 4) H 8 0.00000 2.77378 70. RY*( 1) C 9 0.00364 0.63242 71. RY*( 2) C 9 0.00306 0.69555 72. RY*( 3) C 9 0.00152 0.84235 73. RY*( 4) C 9 0.00035 0.93818 74. RY*( 5) C 9 0.00005 2.03124 75. RY*( 6) C 9 0.00002 1.88836 76. RY*( 7) C 9 0.00001 2.11900 77. RY*( 8) C 9 0.00001 2.00898 78. RY*( 9) C 9 0.00002 2.42795 79. RY*( 10) C 9 0.00000 3.62324 80. RY*( 1) H 10 0.00053 0.47121 81. RY*( 2) H 10 0.00006 2.16612 82. RY*( 3) H 10 0.00005 2.15227 83. RY*( 4) H 10 0.00001 2.77996 84. RY*( 1) H 11 0.00141 0.50191 85. RY*( 2) H 11 0.00006 2.17612 86. RY*( 3) H 11 0.00005 2.16898 87. RY*( 4) H 11 0.00000 2.75921 88. RY*( 1) H 12 0.00050 0.47117 89. RY*( 2) H 12 0.00005 2.16754 90. RY*( 3) H 12 0.00006 2.17388 91. RY*( 4) H 12 0.00000 2.77516 92. RY*( 1) C 13 0.00541 0.87686 93. RY*( 2) C 13 0.00513 1.01599 94. RY*( 3) C 13 0.00279 0.78191 95. RY*( 4) C 13 0.00163 1.69201 96. RY*( 5) C 13 0.00103 1.61648 97. RY*( 6) C 13 0.00064 1.34856 98. RY*( 7) C 13 0.00011 2.44941 99. RY*( 8) C 13 0.00002 1.90102 100. RY*( 9) C 13 0.00001 1.96902 101. RY*( 10) C 13 0.00000 3.38890 102. RY*( 1) H 14 0.00100 0.47102 103. RY*( 2) H 14 0.00008 2.13097 104. RY*( 3) H 14 0.00004 2.26085 105. RY*( 4) H 14 0.00001 2.76410 106. RY*( 1) H 15 0.00124 0.49079 107. RY*( 2) H 15 0.00006 2.17431 108. RY*( 3) H 15 0.00003 2.26204 109. RY*( 4) H 15 0.00001 2.75026 110. RY*( 1) O 16 0.00185 1.01085 111. RY*( 2) O 16 0.00125 0.92568 112. RY*( 3) O 16 0.00015 1.39479 113. RY*( 4) O 16 0.00006 1.01349 114. RY*( 5) O 16 0.00000 3.53805 115. RY*( 6) O 16 0.00001 2.20062 116. RY*( 7) O 16 0.00000 2.09310 117. RY*( 8) O 16 0.00001 1.86985 118. RY*( 9) O 16 0.00001 1.90123 119. RY*( 10) O 16 0.00000 2.13070 120. RY*( 1) N 17 0.00128 1.23611 121. RY*( 2) N 17 0.00087 1.22332 122. RY*( 3) N 17 0.00068 1.71570 123. RY*( 4) N 17 0.00065 1.77927 124. RY*( 5) N 17 0.00058 2.04198 125. RY*( 6) N 17 0.00055 2.11007 126. RY*( 7) N 17 0.00042 1.94848 127. RY*( 8) N 17 0.00029 0.96175 128. RY*( 9) N 17 0.00020 0.84693 129. RY*( 10) N 17 0.00001 3.81434 130. RY*( 1) H 18 0.00123 1.27928 131. RY*( 2) H 18 0.00081 1.83442 132. RY*( 3) H 18 0.00064 1.84268 133. RY*( 4) H 18 0.00001 2.71614 134. BD*( 1) C 1 - H 2 0.00475 0.28339 135. BD*( 1) C 1 - H 3 0.00457 0.28446 136. BD*( 1) C 1 - H 4 0.00645 0.29789 137. BD*( 1) C 1 - N 17 0.01841 0.07064 138. BD*( 1) C 5 - H 6 0.00521 0.27739 139. BD*( 1) C 5 - H 7 0.00514 0.27584 140. BD*( 1) C 5 - H 8 0.00457 0.28030 141. BD*( 1) C 5 - N 17 0.01702 0.07168 142. BD*( 1) C 9 - H 10 0.00504 0.27346 143. BD*( 1) C 9 - H 11 0.00663 0.28333 144. BD*( 1) C 9 - H 12 0.00477 0.28051 145. BD*( 1) C 9 - N 17 0.01906 0.07145 146. BD*( 1) C 13 - H 14 0.01893 0.26426 147. BD*( 1) C 13 - H 15 0.02208 0.27802 148. BD*( 1) C 13 - O 16 0.00724 0.14639 149. BD*( 1) C 13 - N 17 0.08999 0.01911 150. BD*( 1) O 16 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69154 ( 99.3831%) Valence non-Lewis 0.24572 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|JLS1 2|16-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| N(CH3)3(CH2OH) MO||1,1|C,0,0.465079,-0.376903,1.459593|H,0,0.523065,-1 .463459,1.532451|H,0,1.352962,0.074855,1.902101|H,0,-0.436739,-0.01747 ,1.952389|C,0,1.570801,-0.572635,-0.740594|H,0,1.536434,-1.660218,-0.6 65828|H,0,1.521505,-0.267236,-1.786596|H,0,2.492676,-0.202485,-0.29155 2|C,0,0.401409,1.508874,-0.122804|H,0,0.346359,1.778516,-1.178771|H,0, -0.456496,1.90459,0.418724|H,0,1.323672,1.898202,0.308519|C,0,-0.90515 4,-0.567768,-0.609476|H,0,-0.873679,-0.319941,-1.674725|H,0,-0.829056, -1.648844,-0.468758|O,0,-2.004676,-0.086477,0.058632|N,0,0.400113,0.00 9669,0.002176|H,0,-2.456899,0.598211,-0.452561||Version=EM64W-G09RevD. 01|State=1-A|HF=-289.3947125|RMSD=5.209e-009|Dipole=0.5789269,0.308503 4,-0.5249647|Quadrupole=0.9151254,-0.2986138,-0.6165116,-2.0968652,2.2 685298,-0.2395456|PG=C01 [X(C4H12N1O1)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:25:21 2014.