Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )4\acc_N(CH3)4_MO_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87143 0.87143 0.87143 H 1.49634 1.49634 0.23295 H 1.49634 0.23295 1.49634 H 0.23295 1.49634 1.49634 C -0.87143 -0.87143 0.87143 H -0.23295 -1.49634 1.49634 H -1.49634 -0.23295 1.49634 H -1.49634 -1.49634 0.23295 C -0.87143 0.87143 -0.87143 H -0.23295 1.49634 -1.49634 H -1.49634 1.49634 -0.23295 H -1.49634 0.23295 -1.49634 C 0.87143 -0.87143 -0.87143 H 1.49634 -0.23295 -1.49634 H 1.49634 -1.49634 -0.23295 H 0.23295 -1.49634 -1.49634 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496337 1.496337 0.232946 4 1 0 1.496337 0.232946 1.496337 5 1 0 0.232946 1.496337 1.496337 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -0.232946 -1.496337 1.496337 8 1 0 -1.496337 -0.232946 1.496337 9 1 0 -1.496337 -1.496337 0.232946 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496337 -1.496337 12 1 0 -1.496337 1.496337 -0.232946 13 1 0 -1.496337 0.232946 -1.496337 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496337 -0.232946 -1.496337 16 1 0 1.496337 -1.496337 -0.232946 17 1 0 0.232946 -1.496337 -1.496337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786704 0.000000 5 H 2.128922 1.090267 1.786704 1.786704 0.000000 6 C 1.509355 2.464767 3.408851 2.686346 2.686346 7 H 2.128922 2.686346 3.680036 2.445576 3.028721 8 H 2.128922 2.686346 3.680036 3.028721 2.445576 9 H 2.128922 3.408851 4.232279 3.680036 3.680036 10 C 1.509355 2.464767 2.686346 3.408851 2.686346 11 H 2.128922 2.686346 2.445576 3.680036 3.028721 12 H 2.128922 2.686346 3.028721 3.680036 2.445576 13 H 2.128922 3.408851 3.680036 4.232279 3.680036 14 C 1.509355 2.464767 2.686346 2.686346 3.408851 15 H 2.128922 2.686346 2.445576 3.028721 3.680036 16 H 2.128922 2.686346 3.028721 2.445576 3.680036 17 H 2.128922 3.408851 3.680036 3.680036 4.232279 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786704 0.000000 9 H 1.090267 1.786704 1.786704 0.000000 10 C 2.464767 3.408851 2.686346 2.686346 0.000000 11 H 3.408851 4.232279 3.680036 3.680036 1.090267 12 H 2.686346 3.680036 2.445576 3.028721 1.090267 13 H 2.686346 3.680036 3.028721 2.445576 1.090267 14 C 2.464767 2.686346 3.408851 2.686346 2.464767 15 H 3.408851 3.680036 4.232279 3.680036 2.686346 16 H 2.686346 2.445576 3.680036 3.028721 3.408851 17 H 2.686346 3.028721 3.680036 2.445576 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786704 0.000000 13 H 1.786704 1.786704 0.000000 14 C 2.686346 3.408851 2.686346 0.000000 15 H 2.445576 3.680036 3.028721 1.090267 0.000000 16 H 3.680036 4.232279 3.680036 1.090267 1.786704 17 H 3.028721 3.680036 2.445576 1.090267 1.786704 16 17 16 H 0.000000 17 H 1.786704 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496337 1.496337 0.232946 4 1 0 1.496337 0.232946 1.496337 5 1 0 0.232946 1.496337 1.496337 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -0.232946 -1.496337 1.496337 8 1 0 -1.496337 -0.232946 1.496337 9 1 0 -1.496337 -1.496337 0.232946 10 6 0 -0.871427 0.871427 -0.871427 11 1 0 -0.232946 1.496337 -1.496337 12 1 0 -1.496337 1.496337 -0.232946 13 1 0 -1.496337 0.232946 -1.496337 14 6 0 0.871427 -0.871427 -0.871427 15 1 0 1.496337 -0.232946 -1.496337 16 1 0 1.496337 -1.496337 -0.232946 17 1 0 0.232946 -1.496337 -1.496337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177321 4.6177321 4.6177321 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0926404810 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. 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) = -214.181284119 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21815 2.21815 2.21815 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95956 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 14 4XZ 0.00000 0.00000 -0.00035 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 30 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 32 2S -0.00004 0.00096 0.00096 0.00196 0.00107 33 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 34 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 36 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 37 2S -0.00004 0.00096 0.00196 0.00096 0.00107 38 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 39 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 40 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 41 5 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 42 2S -0.00004 0.00196 0.00096 0.00096 0.00107 43 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 44 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 45 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 49 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 50 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 53 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 54 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 55 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 56 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 57 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 58 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 59 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 60 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 61 7 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 62 2S -0.00004 -0.00196 -0.00096 0.00096 0.00107 63 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 64 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 65 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 66 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 67 2S -0.00004 -0.00096 -0.00196 0.00096 0.00107 68 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 69 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 70 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 71 9 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 72 2S -0.00004 -0.00096 -0.00096 0.00196 0.00107 73 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 74 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 75 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 76 10 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 77 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 78 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 79 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 80 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 81 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 82 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 83 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 84 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 85 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 86 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 87 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 88 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 89 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 90 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 91 11 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 92 2S -0.00004 -0.00196 0.00096 -0.00096 0.00107 93 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 94 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 95 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 96 12 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 97 2S -0.00004 -0.00096 0.00096 -0.00196 0.00107 98 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 99 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 100 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 101 13 H 1S 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0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 132 2S 0.00031 0.00251 0.00001 0.00001 0.00000 133 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.01294 0.31571 108 2PX 0.00000 0.00000 0.39268 109 2PY 0.00000 0.00000 0.00000 0.39268 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 111 3S -0.03273 0.23339 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.03193 0.03659 0.03193 122 2S -0.00100 0.01456 0.01674 0.01944 0.01674 123 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 124 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 125 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 126 16 H 1S -0.00191 0.03120 0.03193 0.03193 0.03659 127 2S -0.00100 0.01456 0.01674 0.01674 0.01944 128 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 129 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 130 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 131 17 H 1S -0.00191 0.03120 0.03659 0.03193 0.03193 132 2S -0.00100 0.01456 0.01944 0.01674 0.01674 133 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 134 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 135 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 122 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 123 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 124 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 125 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 126 16 H 1S 0.04380 0.01813 0.01813 0.02592 -0.00084 127 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 128 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 129 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 130 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 131 17 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 132 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 133 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 134 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 135 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00027 -0.00084 0.00165 0.00141 0.00165 122 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 123 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 125 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00084 -0.00027 0.00141 0.00165 0.00165 127 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 128 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 130 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 131 17 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00141 132 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 133 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 134 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 135 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 127 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10135 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10135 133 3PX 0.00000 0.00000 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77961 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88666 7 3PX 0.41425 8 3PY 0.41425 9 3PZ 0.41425 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69693 19 2PY 0.69693 20 2PZ 0.69693 21 3S 0.60783 22 3PX 0.27017 23 3PY 0.27017 24 3PZ 0.27017 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00420 39 3PY 0.00345 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00345 44 3PY 0.00420 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69693 49 2PY 0.69693 50 2PZ 0.69693 51 3S 0.60783 52 3PX 0.27017 53 3PY 0.27017 54 3PZ 0.27017 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00345 64 3PY 0.00420 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00420 69 3PY 0.00345 70 3PZ 0.00420 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00420 74 3PY 0.00420 75 3PZ 0.00345 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69693 79 2PY 0.69693 80 2PZ 0.69693 81 3S 0.60783 82 3PX 0.27017 83 3PY 0.27017 84 3PZ 0.27017 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00420 99 3PY 0.00420 100 3PZ 0.00345 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00420 104 3PY 0.00345 105 3PZ 0.00420 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69693 109 2PY 0.69693 110 2PZ 0.69693 111 3S 0.60783 112 3PX 0.27017 113 3PY 0.27017 114 3PZ 0.27017 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00420 124 3PY 0.00345 125 3PZ 0.00420 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00420 129 3PY 0.00420 130 3PZ 0.00345 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00345 134 3PY 0.00420 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780470 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 0.003863 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 -0.002992 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 4.928779 7 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.390107 8 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 0.390107 9 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390107 10 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 -0.045934 11 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.003863 12 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 -0.002992 13 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002992 14 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 15 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 0.003863 16 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 -0.002992 17 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002992 -0.002992 0.003863 -0.045934 -0.002992 -0.002992 3 H 0.000010 0.000010 -0.000192 -0.002992 0.003157 -0.000389 4 H 0.003157 -0.000389 0.000010 0.003863 0.000010 0.000010 5 H -0.000389 0.003157 0.000010 -0.002992 -0.000389 0.003157 6 C 0.390107 0.390107 0.390107 -0.045934 0.003863 -0.002992 7 H 0.499912 -0.023032 -0.023032 0.003863 -0.000192 0.000010 8 H -0.023032 0.499912 -0.023032 -0.002992 0.000010 0.003157 9 H -0.023032 -0.023032 0.499912 -0.002992 0.000010 -0.000389 10 C 0.003863 -0.002992 -0.002992 4.928779 0.390107 0.390107 11 H -0.000192 0.000010 0.000010 0.390107 0.499912 -0.023032 12 H 0.000010 0.003157 -0.000389 0.390107 -0.023032 0.499912 13 H 0.000010 -0.000389 0.003157 0.390107 -0.023032 -0.023032 14 C -0.002992 0.003863 -0.002992 -0.045934 -0.002992 0.003863 15 H 0.000010 -0.000192 0.000010 -0.002992 0.003157 0.000010 16 H 0.003157 0.000010 -0.000389 0.003863 0.000010 -0.000192 17 H -0.000389 0.000010 0.003157 -0.002992 -0.000389 0.000010 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C 0.003863 -0.045934 -0.002992 -0.002992 0.003863 3 H 0.000010 -0.002992 0.003157 -0.000389 0.000010 4 H -0.000192 -0.002992 -0.000389 0.003157 0.000010 5 H 0.000010 0.003863 0.000010 0.000010 -0.000192 6 C -0.002992 -0.045934 0.003863 -0.002992 -0.002992 7 H 0.000010 -0.002992 0.000010 0.003157 -0.000389 8 H -0.000389 0.003863 -0.000192 0.000010 0.000010 9 H 0.003157 -0.002992 0.000010 -0.000389 0.003157 10 C 0.390107 -0.045934 -0.002992 0.003863 -0.002992 11 H -0.023032 -0.002992 0.003157 0.000010 -0.000389 12 H -0.023032 0.003863 0.000010 -0.000192 0.000010 13 H 0.499912 -0.002992 -0.000389 0.000010 0.003157 14 C -0.002992 4.928779 0.390107 0.390107 0.390107 15 H -0.000389 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H 0.003157 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397041 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397041 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 Electronic spatial extent (au): = 447.1042 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8389 YY= -25.8389 ZZ= -25.8389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9833 XXZZ= -53.9833 YYZZ= -53.9833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926404810D+02 E-N=-9.116449185580D+02 KE= 2.120109023662D+02 Symmetry A KE= 8.621727057300D+01 Symmetry B1 KE= 4.193121059772D+01 Symmetry B2 KE= 4.193121059772D+01 Symmetry B3 KE= 4.193121059772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960527 2 (T2)--O -10.414370 15.884884 3 (T2)--O -10.414370 15.884884 4 (T2)--O -10.414370 15.884884 5 (A1)--O -10.414352 15.880954 6 (A1)--O -1.196502 1.779511 7 (T2)--O -0.925554 1.425124 8 (T2)--O -0.925554 1.425124 9 (T2)--O -0.925554 1.425124 10 (A1)--O -0.807429 1.477356 11 (T2)--O -0.698961 1.209851 12 (T2)--O -0.698961 1.209851 13 (T2)--O -0.698961 1.209851 14 (E)--O -0.622454 1.005144 15 (E)--O -0.622454 1.005144 16 (T1)--O -0.580320 1.123450 17 (T1)--O -0.580320 1.123450 18 (T1)--O -0.580320 1.123450 19 (T2)--O -0.579340 1.322296 20 (T2)--O -0.579340 1.322296 21 (T2)--O -0.579340 1.322296 22 (A1)--V -0.133029 1.097311 23 (A1)--V -0.068609 1.894416 24 (T2)--V -0.066647 1.236655 25 (T2)--V -0.066647 1.236655 26 (T2)--V -0.066647 1.236655 27 (T2)--V -0.026312 1.422649 28 (T2)--V -0.026312 1.422649 29 (T2)--V -0.026312 1.422649 30 (E)--V -0.011657 0.925649 31 (E)--V -0.011657 0.925649 32 (T2)--V -0.004265 1.251475 33 (T2)--V -0.004265 1.251475 34 (T2)--V -0.004265 1.251475 35 (T1)--V 0.038840 1.082534 36 (T1)--V 0.038840 1.082534 37 (T1)--V 0.038840 1.082534 38 (T2)--V 0.291672 1.860905 39 (T2)--V 0.291672 1.860905 40 (T2)--V 0.291672 1.860905 41 (E)--V 0.296826 1.612303 42 (E)--V 0.296826 1.612303 43 (A1)--V 0.371342 2.562389 44 (T2)--V 0.448413 1.799394 45 (T2)--V 0.448413 1.799394 46 (T2)--V 0.448413 1.799394 47 (T2)--V 0.548225 2.690340 48 (T2)--V 0.548225 2.690340 49 (T2)--V 0.548225 2.690340 50 (T1)--V 0.624778 2.185077 51 (T1)--V 0.624778 2.185077 52 (T1)--V 0.624778 2.185077 53 (T1)--V 0.678516 2.038397 54 (T1)--V 0.678516 2.038397 55 (T1)--V 0.678516 2.038397 56 (A1)--V 0.679599 2.465869 57 (A1)--V 0.729989 2.007716 58 (T2)--V 0.731132 2.542674 59 (T2)--V 0.731132 2.542674 60 (T2)--V 0.731132 2.542674 61 (E)--V 0.738197 2.409506 62 (E)--V 0.738197 2.409506 63 (T2)--V 0.779083 2.514787 64 (T2)--V 0.779083 2.514787 65 (T2)--V 0.779083 2.514787 66 (E)--V 1.035885 2.366883 67 (E)--V 1.035885 2.366883 68 (T2)--V 1.274990 2.475910 69 (T2)--V 1.274990 2.475910 70 (T2)--V 1.274990 2.475910 71 (T1)--V 1.302899 2.559974 72 (T1)--V 1.302899 2.559974 73 (T1)--V 1.302899 2.559974 74 (A1)--V 1.588199 3.270519 75 (T2)--V 1.618863 3.118382 76 (T2)--V 1.618863 3.118382 77 (T2)--V 1.618863 3.118382 78 (E)--V 1.639027 2.948480 79 (E)--V 1.639027 2.948480 80 (T2)--V 1.692804 3.372496 81 (T2)--V 1.692804 3.372496 82 (T2)--V 1.692804 3.372496 83 (T1)--V 1.822184 2.892595 84 (T1)--V 1.822184 2.892595 85 (T1)--V 1.822184 2.892595 86 (A2)--V 1.836558 2.834188 87 (T2)--V 1.868450 3.234790 88 (T2)--V 1.868450 3.234790 89 (T2)--V 1.868450 3.234790 90 (A1)--V 1.906008 3.698956 91 (T1)--V 1.913051 3.202156 92 (T1)--V 1.913051 3.202156 93 (T1)--V 1.913051 3.202156 94 (E)--V 1.923537 3.138688 95 (E)--V 1.923537 3.138688 96 (T2)--V 2.104907 3.465448 97 (T2)--V 2.104907 3.465448 98 (T2)--V 2.104907 3.465448 99 (T1)--V 2.218155 3.347274 100 (T1)--V 2.218155 3.347274 101 (T1)--V 2.218155 3.347274 102 (E)--V 2.407139 3.679459 103 (E)--V 2.407139 3.679459 104 (T2)--V 2.441351 3.627411 105 (T2)--V 2.441351 3.627411 106 (T2)--V 2.441351 3.627411 107 (A1)--V 2.472251 3.568526 108 (T2)--V 2.478268 3.769324 109 (T2)--V 2.478268 3.769324 110 (T2)--V 2.478268 3.769324 111 (T1)--V 2.663877 3.788207 112 (T1)--V 2.663877 3.788207 113 (T1)--V 2.663877 3.788207 114 (E)--V 2.712532 4.020567 115 (E)--V 2.712532 4.020567 116 (T2)--V 2.752621 4.201841 117 (T2)--V 2.752621 4.201841 118 (T2)--V 2.752621 4.201841 119 (A1)--V 2.959563 4.909064 120 (T2)--V 3.037357 4.950936 121 (T2)--V 3.037357 4.950936 122 (T2)--V 3.037357 4.950936 123 (T1)--V 3.205041 5.056075 124 (T1)--V 3.205041 5.056075 125 (T1)--V 3.205041 5.056075 126 (T2)--V 3.233088 5.098581 127 (T2)--V 3.233088 5.098581 128 (T2)--V 3.233088 5.098581 129 (E)--V 3.324349 5.146640 130 (E)--V 3.324349 5.146640 131 (A1)--V 3.963337 10.541548 132 (A1)--V 4.311334 10.095321 133 (T2)--V 4.331735 10.115414 134 (T2)--V 4.331735 10.115414 135 (T2)--V 4.331735 10.115414 Total kinetic energy from orbitals= 2.120109023662D+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: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25371 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57284 4 N 1 S Ryd( 4S) 0.00000 3.84426 5 N 1 px Val( 2p) 1.34533 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77519 7 N 1 py Val( 2p) 1.34533 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77519 9 N 1 pz Val( 2p) 1.34533 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77519 11 N 1 dxy Ryd( 3d) 0.00106 2.14143 12 N 1 dxz Ryd( 3d) 0.00106 2.14143 13 N 1 dyz Ryd( 3d) 0.00106 2.14143 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71283 15 N 1 dz2 Ryd( 3d) 0.00070 1.71283 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11521 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10842 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.11810 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48244 22 C 2 py Val( 2p) 1.11810 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48244 24 C 2 pz Val( 2p) 1.11810 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48244 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85419 30 C 2 dz2 Ryd( 3d) 0.00017 1.85419 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00019 2.37447 34 H 3 py Ryd( 2p) 0.00019 2.37447 35 H 3 pz Ryd( 2p) 0.00012 2.35327 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00019 2.37447 39 H 4 py Ryd( 2p) 0.00012 2.35327 40 H 4 pz Ryd( 2p) 0.00019 2.37447 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00012 2.35327 44 H 5 py Ryd( 2p) 0.00019 2.37447 45 H 5 pz Ryd( 2p) 0.00019 2.37447 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.11810 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48244 52 C 6 py Val( 2p) 1.11810 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48244 54 C 6 pz Val( 2p) 1.11810 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48244 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85419 60 C 6 dz2 Ryd( 3d) 0.00017 1.85419 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00012 2.35327 64 H 7 py Ryd( 2p) 0.00019 2.37447 65 H 7 pz Ryd( 2p) 0.00019 2.37447 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00019 2.37447 69 H 8 py Ryd( 2p) 0.00012 2.35327 70 H 8 pz Ryd( 2p) 0.00019 2.37447 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00019 2.37447 74 H 9 py Ryd( 2p) 0.00019 2.37447 75 H 9 pz Ryd( 2p) 0.00012 2.35327 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11521 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10842 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.11810 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48244 82 C 10 py Val( 2p) 1.11810 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48244 84 C 10 pz Val( 2p) 1.11810 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48244 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85419 90 C 10 dz2 Ryd( 3d) 0.00017 1.85419 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00012 2.35327 94 H 11 py Ryd( 2p) 0.00019 2.37447 95 H 11 pz Ryd( 2p) 0.00019 2.37447 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00019 2.37447 99 H 12 py Ryd( 2p) 0.00019 2.37447 100 H 12 pz Ryd( 2p) 0.00012 2.35327 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00019 2.37447 104 H 13 py Ryd( 2p) 0.00012 2.35327 105 H 13 pz Ryd( 2p) 0.00019 2.37447 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11521 -0.47644 108 C 14 S Ryd( 3S) 0.00132 1.10842 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.11810 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48244 112 C 14 py Val( 2p) 1.11810 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48244 114 C 14 pz Val( 2p) 1.11810 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48244 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85419 120 C 14 dz2 Ryd( 3d) 0.00017 1.85419 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00019 2.37447 124 H 15 py Ryd( 2p) 0.00012 2.35327 125 H 15 pz Ryd( 2p) 0.00019 2.37447 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00019 2.37447 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00012 2.35327 131 H 17 S Val( 1S) 0.72991 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00012 2.35327 134 H 17 py Ryd( 2p) 0.00019 2.37447 135 H 17 pz Ryd( 2p) 0.00019 2.37447 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29510 1.99950 5.28969 0.00591 7.29510 C 2 -0.48348 1.99947 4.46951 0.01450 6.48348 H 3 0.26908 0.00000 0.72991 0.00100 0.73092 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 H 5 0.26908 0.00000 0.72991 0.00100 0.73092 C 6 -0.48348 1.99947 4.46951 0.01450 6.48348 H 7 0.26908 0.00000 0.72991 0.00100 0.73092 H 8 0.26908 0.00000 0.72991 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48348 1.99947 4.46951 0.01450 6.48348 H 11 0.26908 0.00000 0.72991 0.00100 0.73092 H 12 0.26908 0.00000 0.72991 0.00100 0.73092 H 13 0.26908 0.00000 0.72991 0.00100 0.73092 C 14 -0.48348 1.99947 4.46951 0.01450 6.48348 H 15 0.26908 0.00000 0.72991 0.00100 0.73092 H 16 0.26908 0.00000 0.72991 0.00100 0.73092 H 17 0.26908 0.00000 0.72991 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2379 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0203 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0203 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0294 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0294 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0203 0.0294 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0203 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0203 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0203 -0.0294 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0203 -0.0294 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0203 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0294 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90694 55(v),129(v),132(v),135(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),124(v),130(v),133(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),125(v),127(v),134(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),126(v),128(v),131(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 123(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 120(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 123(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 120(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 122(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 120(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57254 25. RY*( 4) N 1 0.00058 2.12482 26. RY*( 5) N 1 0.00058 2.12482 27. RY*( 6) N 1 0.00058 2.12482 28. RY*( 7) N 1 0.00022 0.78953 29. RY*( 8) N 1 0.00022 0.78953 30. RY*( 9) N 1 0.00022 0.78953 31. RY*( 10) N 1 0.00000 3.84426 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91448 35. RY*( 4) C 2 0.00027 0.83226 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83148 40. RY*( 9) C 2 0.00001 1.83147 41. RY*( 10) C 2 0.00000 3.88496 42. RY*( 1) H 3 0.00050 0.46990 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15974 45. RY*( 4) H 3 0.00000 2.77192 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15974 49. RY*( 4) H 4 0.00000 2.77192 50. RY*( 1) H 5 0.00050 0.46990 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15974 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91448 57. RY*( 4) C 6 0.00027 0.83226 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83148 62. RY*( 9) C 6 0.00001 1.83147 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15974 67. RY*( 4) H 7 0.00000 2.77192 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15974 71. RY*( 4) H 8 0.00000 2.77192 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15974 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91448 79. RY*( 4) C 10 0.00027 0.83226 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83148 84. RY*( 9) C 10 0.00001 1.83147 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15974 89. RY*( 4) H 11 0.00000 2.77192 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15974 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77192 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91448 101. RY*( 4) C 14 0.00027 0.83226 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83148 106. RY*( 9) C 14 0.00001 1.83147 107. RY*( 10) C 14 0.00000 3.88496 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15974 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46990 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15974 115. RY*( 4) H 16 0.00000 2.77192 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15974 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27766 126. BD*( 1) C 2 - H 5 0.00459 0.27766 127. BD*( 1) C 6 - H 7 0.00459 0.27766 128. BD*( 1) C 6 - H 8 0.00459 0.27766 129. BD*( 1) C 6 - H 9 0.00459 0.27766 130. BD*( 1) C 10 - H 11 0.00459 0.27766 131. BD*( 1) C 10 - H 12 0.00459 0.27766 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27766 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|ACC212 |09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||Title Card Required||1,1|N,0,0.,0.,0.|C,0,0.871 42669,0.87142669,0.87142669|H,0,1.49633666,1.49633666,0.2329464|H,0,1. 49633666,0.2329464,1.49633666|H,0,0.2329464,1.49633666,1.49633666|C,0, -0.87142669,-0.87142669,0.87142669|H,0,-0.2329464,-1.49633666,1.496336 66|H,0,-1.49633666,-0.2329464,1.49633666|H,0,-1.49633666,-1.49633666,0 .2329464|C,0,-0.87142669,0.87142669,-0.87142669|H,0,-0.2329464,1.49633 666,-1.49633666|H,0,-1.49633666,1.49633666,-0.2329464|H,0,-1.49633666, 0.2329464,-1.49633666|C,0,0.87142669,-0.87142669,-0.87142669|H,0,1.496 33666,-0.2329464,-1.49633666|H,0,1.49633666,-1.49633666,-0.2329464|H,0 ,0.2329464,-1.49633666,-1.49633666||Version=EM64W-G09RevD.01|State=1-A 1|HF=-214.1812841|RMSD=7.757e-010|Dipole=0.,0.,0.|Quadrupole=0.,0.,0., 0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:10:52 2015.