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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\Mini project\NCH34_MOs.chk ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------- [N(CH3)4]+ MOS -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0. C 0.87146 0.87146 0.87146 H 1.49653 1.49653 0.23338 H 0.23338 1.49653 1.49653 H 1.49653 0.23338 1.49653 C -0.87146 -0.87146 0.87146 H -1.49653 -0.23338 1.49653 H -1.49653 -1.49653 0.23338 H -0.23338 -1.49653 1.49653 C -0.87146 0.87146 -0.87146 H -0.23338 1.49653 -1.49653 H -1.49653 0.23338 -1.49653 H -1.49653 1.49653 -0.23338 C 0.87146 -0.87146 -0.87146 H 1.49653 -0.23338 -1.49653 H 1.49653 -1.49653 -0.23338 H 0.23338 -1.49653 -1.49653 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 0.871455 0.871455 0.871455 3 1 0 1.496526 1.496526 0.233381 4 1 0 0.233381 1.496526 1.496526 5 1 0 1.496526 0.233381 1.496526 6 6 0 -0.871455 -0.871455 0.871455 7 1 0 -1.496526 -0.233381 1.496526 8 1 0 -1.496526 -1.496526 0.233381 9 1 0 -0.233381 -1.496526 1.496526 10 6 0 -0.871455 0.871455 -0.871455 11 1 0 -0.233381 1.496526 -1.496526 12 1 0 -1.496526 0.233381 -1.496526 13 1 0 -1.496526 1.496526 -0.233381 14 6 0 0.871455 -0.871455 -0.871455 15 1 0 1.496526 -0.233381 -1.496526 16 1 0 1.496526 -1.496526 -0.233381 17 1 0 0.233381 -1.496526 -1.496526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.129236 1.090213 0.000000 4 H 2.129236 1.090213 1.786357 0.000000 5 H 2.129236 1.090213 1.786357 1.786357 0.000000 6 C 1.509405 2.464848 3.409078 2.686766 2.686766 7 H 2.129236 2.686766 3.680553 2.446457 3.029228 8 H 2.129236 3.409078 4.232814 3.680553 3.680553 9 H 2.129236 2.686766 3.680553 3.029228 2.446457 10 C 1.509405 2.464848 2.686766 2.686766 3.409078 11 H 2.129236 2.686766 2.446457 3.029228 3.680553 12 H 2.129236 3.409078 3.680553 3.680553 4.232814 13 H 2.129236 2.686766 3.029228 2.446457 3.680553 14 C 1.509405 2.464848 2.686766 3.409078 2.686766 15 H 2.129236 2.686766 2.446457 3.680553 3.029228 16 H 2.129236 2.686766 3.029228 3.680553 2.446457 17 H 2.129236 3.409078 3.680553 4.232814 3.680553 6 7 8 9 10 6 C 0.000000 7 H 1.090213 0.000000 8 H 1.090213 1.786357 0.000000 9 H 1.090213 1.786357 1.786357 0.000000 10 C 2.464848 2.686766 2.686766 3.409078 0.000000 11 H 3.409078 3.680553 3.680553 4.232814 1.090213 12 H 2.686766 3.029228 2.446457 3.680553 1.090213 13 H 2.686766 2.446457 3.029228 3.680553 1.090213 14 C 2.464848 3.409078 2.686766 2.686766 2.464848 15 H 3.409078 4.232814 3.680553 3.680553 2.686766 16 H 2.686766 3.680553 3.029228 2.446457 3.409078 17 H 2.686766 3.680553 2.446457 3.029228 2.686766 11 12 13 14 15 11 H 0.000000 12 H 1.786357 0.000000 13 H 1.786357 1.786357 0.000000 14 C 2.686766 2.686766 3.409078 0.000000 15 H 2.446457 3.029228 3.680553 1.090213 0.000000 16 H 3.680553 3.680553 4.232814 1.090213 1.786357 17 H 3.029228 2.446457 3.680553 1.090213 1.786357 16 17 16 H 0.000000 17 H 1.786357 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 0.871455 0.871455 0.871455 3 1 0 1.496526 1.496526 0.233381 4 1 0 0.233381 1.496526 1.496526 5 1 0 1.496526 0.233381 1.496526 6 6 0 -0.871455 -0.871455 0.871455 7 1 0 -1.496526 -0.233381 1.496526 8 1 0 -1.496526 -1.496526 0.233381 9 1 0 -0.233381 -1.496526 1.496526 10 6 0 -0.871455 0.871455 -0.871455 11 1 0 -0.233381 1.496526 -1.496526 12 1 0 -1.496526 0.233381 -1.496526 13 1 0 -1.496526 1.496526 -0.233381 14 6 0 0.871455 -0.871455 -0.871455 15 1 0 1.496526 -0.233381 -1.496526 16 1 0 1.496526 -1.496526 -0.233381 17 1 0 0.233381 -1.496526 -1.496526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170752 4.6170752 4.6170752 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0814569208 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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. 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) = -214.181326898 A.U. after 12 cycles Convg = 0.2168D-08 -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 -- -14.64887 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92554 -0.92554 -0.92554 -0.80750 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62241 -0.62241 Alpha occ. eigenvalues -- -0.58029 -0.58029 -0.58029 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13299 -0.06867 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01170 -0.01170 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29156 0.29156 0.29156 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37128 0.44857 0.44857 0.44857 Alpha virt. eigenvalues -- 0.54813 0.54813 0.54813 0.62492 0.62492 Alpha virt. eigenvalues -- 0.62492 0.67849 0.67849 0.67849 0.67963 Alpha virt. eigenvalues -- 0.72999 0.73122 0.73122 0.73122 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77910 0.77910 0.77910 1.03597 Alpha virt. eigenvalues -- 1.03597 1.27478 1.27478 1.27478 1.30278 Alpha virt. eigenvalues -- 1.30278 1.30278 1.58807 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63872 1.63872 1.69248 1.69248 Alpha virt. eigenvalues -- 1.69248 1.82240 1.82240 1.82240 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90589 1.91337 Alpha virt. eigenvalues -- 1.91337 1.91337 1.92383 1.92383 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21794 2.21794 2.21794 Alpha virt. eigenvalues -- 2.40684 2.40684 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47284 2.47870 2.47870 2.47870 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71253 2.71253 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95958 3.03735 3.03735 Alpha virt. eigenvalues -- 3.03735 3.20528 3.20528 3.20528 3.23312 Alpha virt. eigenvalues -- 3.23312 3.23312 3.32467 3.32467 3.96317 Alpha virt. eigenvalues -- 4.31123 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 -- -14.64887 -10.41436 -10.41436 -10.41436 -10.41434 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 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00068 0.00000 0.00000 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 -0.00035 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00035 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00035 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 -0.00021 -0.00021 -0.00037 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 23 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 24 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 25 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 28 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 30 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 31 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 32 2S -0.00004 0.00196 0.00096 0.00096 0.00108 33 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 34 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 35 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 36 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 37 2S -0.00004 0.00096 0.00096 0.00196 0.00108 38 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 39 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 40 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 41 5 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 42 2S -0.00004 0.00096 0.00196 0.00096 0.00108 43 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 44 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 45 3PZ 0.00004 -0.00002 0.00002 0.00009 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 0.00021 -0.00021 -0.00037 0.00021 49 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 50 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 51 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 52 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 53 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 54 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 55 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 56 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 57 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 58 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 59 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 60 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 61 7 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 62 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 63 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 64 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 65 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 66 8 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 67 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 68 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 69 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 70 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 71 9 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 72 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 73 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 74 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 75 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 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 -0.00021 0.00021 -0.00037 0.00021 79 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 80 2PZ 0.00016 -0.00037 0.00021 -0.00021 0.00021 81 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 82 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 83 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 84 3PZ -0.00004 0.00160 -0.00002 0.00002 0.00018 85 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 86 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 87 4ZZ 0.00010 0.00445 -0.00436 0.00436 -0.00457 88 4XY -0.00010 0.00003 0.00008 -0.00008 -0.00001 89 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 90 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 91 11 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 92 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 93 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 94 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 95 3PZ -0.00004 -0.00002 -0.00009 0.00002 -0.00004 96 12 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 97 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 98 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 99 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 100 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 101 13 H 1S 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2S 0.00000 0.00000 0.00000 0.36357 -0.36357 78 2PX 0.00000 -0.07492 -0.07078 -0.04739 0.04739 79 2PY 0.02490 0.02383 -0.10027 0.04739 -0.01284 80 2PZ 0.02490 0.09876 -0.02950 -0.01284 0.04739 81 3S 0.00000 0.00000 0.00000 -1.11783 1.11783 82 3PX 0.00000 -0.16315 -0.15411 -0.18079 0.18079 83 3PY -0.36693 0.05189 -0.21835 0.18079 -0.78777 84 3PZ -0.36693 0.21504 -0.06424 -0.78777 0.18079 85 4XX 0.00000 0.00150 0.00141 -0.02655 0.02655 86 4YY 0.20751 0.00048 -0.00200 -0.02655 0.07297 87 4ZZ -0.20751 -0.00197 0.00059 -0.07297 0.02655 88 4XY -0.14426 0.19206 -0.05737 -0.10415 -0.11980 89 4XZ -0.14426 0.04635 -0.19502 -0.11980 -0.10415 90 4YZ 0.00000 -0.14572 -0.13765 0.11980 -0.11980 91 11 H 1S 0.00000 -0.03349 -0.03164 0.06208 -0.06208 92 2S 0.00000 0.20011 0.18903 -0.10674 0.10674 93 3PX 0.00000 0.01383 0.01306 0.08763 -0.08763 94 3PY 0.11902 -0.25392 0.08333 0.08846 0.22266 95 3PZ 0.11902 -0.06875 0.25825 0.22266 0.08846 96 12 H 1S 0.03221 -0.01065 0.04482 0.06208 -0.10563 97 2S -0.31589 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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 101 102 103 104 105 101 13 H 1S 0.21391 102 2S 0.09195 0.10132 103 3PX 0.00000 0.00000 0.00026 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00009 0.00112 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 114 3PZ 0.00002 0.00003 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 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 0.00000 -0.00018 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 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 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 -0.03272 0.23335 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09241 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09241 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09241 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 0.03121 0.03195 0.03656 0.03195 122 2S -0.00100 0.01455 0.01674 0.01944 0.01674 123 3PX -0.00008 0.00097 -0.00002 0.00082 0.00108 124 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 125 3PZ -0.00008 0.00097 0.00108 0.00082 -0.00002 126 16 H 1S -0.00191 0.03121 0.03195 0.03195 0.03656 127 2S -0.00100 0.01455 0.01674 0.01674 0.01944 128 3PX -0.00008 0.00097 -0.00002 0.00108 0.00082 129 3PY -0.00008 0.00097 0.00108 -0.00002 0.00082 130 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 131 17 H 1S -0.00191 0.03121 0.03656 0.03195 0.03195 132 2S -0.00100 0.01455 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 0.00108 135 3PZ -0.00008 0.00097 0.00082 0.00108 -0.00002 111 112 113 114 115 111 3S 0.29843 112 3PX 0.00000 0.07123 113 3PY 0.00000 0.00000 0.07123 114 3PZ 0.00000 0.00000 0.00000 0.07123 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 0.01814 0.02591 0.01814 -0.00084 122 2S 0.02313 0.01518 0.02131 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 0.01814 0.01814 0.02591 -0.00084 127 2S 0.02313 0.01518 0.01518 0.02131 -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 0.02591 0.01814 0.01814 -0.00027 132 2S 0.02313 0.02131 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 0.00142 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 0.00142 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 0.00142 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 0.21391 122 2S 0.09195 0.10132 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 -0.01263 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 -0.01263 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 0.21391 127 2S 0.09195 0.10132 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 -0.01263 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 0.21391 132 2S 0.09195 0.10132 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 0.77960 3 2PX 0.82470 4 2PY 0.82470 5 2PZ 0.82470 6 3S 0.88665 7 3PX 0.41435 8 3PY 0.41435 9 3PZ 0.41435 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 0.69480 18 2PX 0.69695 19 2PY 0.69695 20 2PZ 0.69695 21 3S 0.60774 22 3PX 0.27024 23 3PY 0.27024 24 3PZ 0.27024 25 4XX -0.01203 26 4YY -0.01203 27 4ZZ -0.01203 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28072 33 3PX 0.00421 34 3PY 0.00421 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28072 38 3PX 0.00345 39 3PY 0.00421 40 3PZ 0.00421 41 5 H 1S 0.52573 42 2S 0.28072 43 3PX 0.00421 44 3PY 0.00345 45 3PZ 0.00421 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.69695 49 2PY 0.69695 50 2PZ 0.69695 51 3S 0.60774 52 3PX 0.27024 53 3PY 0.27024 54 3PZ 0.27024 55 4XX -0.01203 56 4YY -0.01203 57 4ZZ -0.01203 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28072 63 3PX 0.00421 64 3PY 0.00345 65 3PZ 0.00421 66 8 H 1S 0.52573 67 2S 0.28072 68 3PX 0.00421 69 3PY 0.00421 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28072 73 3PX 0.00345 74 3PY 0.00421 75 3PZ 0.00421 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.69695 79 2PY 0.69695 80 2PZ 0.69695 81 3S 0.60774 82 3PX 0.27024 83 3PY 0.27024 84 3PZ 0.27024 85 4XX -0.01203 86 4YY -0.01203 87 4ZZ -0.01203 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28072 93 3PX 0.00345 94 3PY 0.00421 95 3PZ 0.00421 96 12 H 1S 0.52573 97 2S 0.28072 98 3PX 0.00421 99 3PY 0.00345 100 3PZ 0.00421 101 13 H 1S 0.52573 102 2S 0.28072 103 3PX 0.00421 104 3PY 0.00421 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.69695 109 2PY 0.69695 110 2PZ 0.69695 111 3S 0.60774 112 3PX 0.27024 113 3PY 0.27024 114 3PZ 0.27024 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28072 123 3PX 0.00421 124 3PY 0.00345 125 3PZ 0.00421 126 16 H 1S 0.52573 127 2S 0.28072 128 3PX 0.00421 129 3PY 0.00421 130 3PZ 0.00345 131 17 H 1S 0.52573 132 2S 0.28072 133 3PX 0.00345 134 3PY 0.00421 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780080 0.240721 -0.028812 -0.028812 -0.028812 0.240721 2 C 0.240721 4.928767 0.390103 0.390103 0.390103 -0.045902 3 H -0.028812 0.390103 0.499857 -0.023046 -0.023046 0.003860 4 H -0.028812 0.390103 -0.023046 0.499857 -0.023046 -0.002987 5 H -0.028812 0.390103 -0.023046 -0.023046 0.499857 -0.002987 6 C 0.240721 -0.045902 0.003860 -0.002987 -0.002987 4.928767 7 H -0.028812 -0.002987 0.000011 0.003150 -0.000389 0.390103 8 H -0.028812 0.003860 -0.000192 0.000011 0.000011 0.390103 9 H -0.028812 -0.002987 0.000011 -0.000389 0.003150 0.390103 10 C 0.240721 -0.045902 -0.002987 -0.002987 0.003860 -0.045902 11 H -0.028812 -0.002987 0.003150 -0.000389 0.000011 0.003860 12 H -0.028812 0.003860 0.000011 0.000011 -0.000192 -0.002987 13 H -0.028812 -0.002987 -0.000389 0.003150 0.000011 -0.002987 14 C 0.240721 -0.045902 -0.002987 0.003860 -0.002987 -0.045902 15 H -0.028812 -0.002987 0.003150 0.000011 -0.000389 0.003860 16 H -0.028812 -0.002987 -0.000389 0.000011 0.003150 -0.002987 17 H -0.028812 0.003860 0.000011 -0.000192 0.000011 -0.002987 7 8 9 10 11 12 1 N -0.028812 -0.028812 -0.028812 0.240721 -0.028812 -0.028812 2 C -0.002987 0.003860 -0.002987 -0.045902 -0.002987 0.003860 3 H 0.000011 -0.000192 0.000011 -0.002987 0.003150 0.000011 4 H 0.003150 0.000011 -0.000389 -0.002987 -0.000389 0.000011 5 H -0.000389 0.000011 0.003150 0.003860 0.000011 -0.000192 6 C 0.390103 0.390103 0.390103 -0.045902 0.003860 -0.002987 7 H 0.499857 -0.023046 -0.023046 -0.002987 0.000011 -0.000389 8 H -0.023046 0.499857 -0.023046 -0.002987 0.000011 0.003150 9 H -0.023046 -0.023046 0.499857 0.003860 -0.000192 0.000011 10 C -0.002987 -0.002987 0.003860 4.928767 0.390103 0.390103 11 H 0.000011 0.000011 -0.000192 0.390103 0.499857 -0.023046 12 H -0.000389 0.003150 0.000011 0.390103 -0.023046 0.499857 13 H 0.003150 -0.000389 0.000011 0.390103 -0.023046 -0.023046 14 C 0.003860 -0.002987 -0.002987 -0.045902 -0.002987 -0.002987 15 H -0.000192 0.000011 0.000011 -0.002987 0.003150 -0.000389 16 H 0.000011 -0.000389 0.003150 0.003860 0.000011 0.000011 17 H 0.000011 0.003150 -0.000389 -0.002987 -0.000389 0.003150 13 14 15 16 17 1 N -0.028812 0.240721 -0.028812 -0.028812 -0.028812 2 C -0.002987 -0.045902 -0.002987 -0.002987 0.003860 3 H -0.000389 -0.002987 0.003150 -0.000389 0.000011 4 H 0.003150 0.003860 0.000011 0.000011 -0.000192 5 H 0.000011 -0.002987 -0.000389 0.003150 0.000011 6 C -0.002987 -0.045902 0.003860 -0.002987 -0.002987 7 H 0.003150 0.003860 -0.000192 0.000011 0.000011 8 H -0.000389 -0.002987 0.000011 -0.000389 0.003150 9 H 0.000011 -0.002987 0.000011 0.003150 -0.000389 10 C 0.390103 -0.045902 -0.002987 0.003860 -0.002987 11 H -0.023046 -0.002987 0.003150 0.000011 -0.000389 12 H -0.023046 -0.002987 -0.000389 0.000011 0.003150 13 H 0.499857 0.003860 0.000011 -0.000192 0.000011 14 C 0.003860 4.928767 0.390103 0.390103 0.390103 15 H 0.000011 0.390103 0.499857 -0.023046 -0.023046 16 H -0.000192 0.390103 -0.023046 0.499857 -0.023046 17 H 0.000011 0.390103 -0.023046 -0.023046 0.499857 Mulliken atomic charges: 1 1 N -0.397216 2 C -0.195751 3 H 0.181685 4 H 0.181685 5 H 0.181685 6 C -0.195751 7 H 0.181685 8 H 0.181685 9 H 0.181685 10 C -0.195751 11 H 0.181685 12 H 0.181685 13 H 0.181685 14 C -0.195751 15 H 0.181685 16 H 0.181685 17 H 0.181685 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397216 2 C 0.349304 6 C 0.349304 10 C 0.349304 14 C 0.349304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1650 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= -25.8347 YY= -25.8347 ZZ= -25.8347 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= 0.9955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0929 YYYY= -181.0929 ZZZZ= -181.0929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9770 XXZZ= -53.9770 YYZZ= -53.9770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130814569208D+02 E-N=-9.116224645888D+02 KE= 2.120105170586D+02 Symmetry A KE= 8.621720107846D+01 Symmetry B1 KE= 4.193110532672D+01 Symmetry B2 KE= 4.193110532672D+01 Symmetry B3 KE= 4.193110532672D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648869 21.960537 2 (T2)--O -10.414358 15.884881 3 (T2)--O -10.414358 15.884881 4 (T2)--O -10.414358 15.884881 5 (A1)--O -10.414340 15.880952 6 (A1)--O -1.196467 1.779595 7 (T2)--O -0.925537 1.425105 8 (T2)--O -0.925537 1.425105 9 (T2)--O -0.925537 1.425105 10 (A1)--O -0.807500 1.477218 11 (T2)--O -0.698983 1.210045 12 (T2)--O -0.698983 1.210045 13 (T2)--O -0.698983 1.210045 14 (E)--O -0.622414 1.005149 15 (E)--O -0.622414 1.005149 16 (T1)--O -0.580290 1.123443 17 (T1)--O -0.580290 1.123443 18 (T1)--O -0.580290 1.123443 19 (T2)--O -0.579336 1.322078 20 (T2)--O -0.579336 1.322078 21 (T2)--O -0.579336 1.322078 22 (A1)--V -0.132988 1.097873 23 (A1)--V -0.068668 1.893745 24 (T2)--V -0.066612 1.238178 25 (T2)--V -0.066612 1.238178 26 (T2)--V -0.066612 1.238178 27 (T2)--V -0.026337 1.421236 28 (T2)--V -0.026337 1.421236 29 (T2)--V -0.026337 1.421236 30 (E)--V -0.011704 0.925498 31 (E)--V -0.011704 0.925498 32 (T2)--V -0.004216 1.251408 33 (T2)--V -0.004216 1.251408 34 (T2)--V -0.004216 1.251408 35 (T1)--V 0.038842 1.082499 36 (T1)--V 0.038842 1.082499 37 (T1)--V 0.038842 1.082499 38 (T2)--V 0.291562 1.860341 39 (T2)--V 0.291562 1.860341 40 (T2)--V 0.291562 1.860341 41 (E)--V 0.296805 1.612415 42 (E)--V 0.296805 1.612415 43 (A1)--V 0.371281 2.562373 44 (T2)--V 0.448566 1.799803 45 (T2)--V 0.448566 1.799803 46 (T2)--V 0.448566 1.799803 47 (T2)--V 0.548135 2.690249 48 (T2)--V 0.548135 2.690249 49 (T2)--V 0.548135 2.690249 50 (T1)--V 0.624917 2.186030 51 (T1)--V 0.624917 2.186030 52 (T1)--V 0.624917 2.186030 53 (T1)--V 0.678491 2.037643 54 (T1)--V 0.678491 2.037643 55 (T1)--V 0.678491 2.037643 56 (A1)--V 0.679631 2.465144 57 (A1)--V 0.729989 2.008403 58 (T2)--V 0.731224 2.542550 59 (T2)--V 0.731224 2.542550 60 (T2)--V 0.731224 2.542550 61 (E)--V 0.738193 2.409394 62 (E)--V 0.738193 2.409394 63 (T2)--V 0.779105 2.515180 64 (T2)--V 0.779105 2.515180 65 (T2)--V 0.779105 2.515180 66 (E)--V 1.035969 2.366999 67 (E)--V 1.035969 2.366999 68 (T2)--V 1.274779 2.475637 69 (T2)--V 1.274779 2.475637 70 (T2)--V 1.274779 2.475637 71 (T1)--V 1.302783 2.559823 72 (T1)--V 1.302783 2.559823 73 (T1)--V 1.302783 2.559823 74 (A1)--V 1.588069 3.270712 75 (T2)--V 1.618699 3.117078 76 (T2)--V 1.618699 3.117078 77 (T2)--V 1.618699 3.117078 78 (E)--V 1.638720 2.948216 79 (E)--V 1.638720 2.948216 80 (T2)--V 1.692480 3.373687 81 (T2)--V 1.692480 3.373687 82 (T2)--V 1.692480 3.373687 83 (T1)--V 1.822398 2.892430 84 (T1)--V 1.822398 2.892430 85 (T1)--V 1.822398 2.892430 86 (A2)--V 1.836702 2.834319 87 (T2)--V 1.868634 3.234671 88 (T2)--V 1.868634 3.234671 89 (T2)--V 1.868634 3.234671 90 (A1)--V 1.905889 3.698208 91 (T1)--V 1.913369 3.203039 92 (T1)--V 1.913369 3.203039 93 (T1)--V 1.913369 3.203039 94 (E)--V 1.923828 3.138820 95 (E)--V 1.923828 3.138820 96 (T2)--V 2.104949 3.465600 97 (T2)--V 2.104949 3.465600 98 (T2)--V 2.104949 3.465600 99 (T1)--V 2.217938 3.346831 100 (T1)--V 2.217938 3.346831 101 (T1)--V 2.217938 3.346831 102 (E)--V 2.406837 3.679371 103 (E)--V 2.406837 3.679371 104 (T2)--V 2.441425 3.629688 105 (T2)--V 2.441425 3.629688 106 (T2)--V 2.441425 3.629688 107 (A1)--V 2.472843 3.569190 108 (T2)--V 2.478700 3.767562 109 (T2)--V 2.478700 3.767562 110 (T2)--V 2.478700 3.767562 111 (T1)--V 2.664087 3.788445 112 (T1)--V 2.664087 3.788445 113 (T1)--V 2.664087 3.788445 114 (E)--V 2.712530 4.020425 115 (E)--V 2.712530 4.020425 116 (T2)--V 2.752757 4.202010 117 (T2)--V 2.752757 4.202010 118 (T2)--V 2.752757 4.202010 119 (A1)--V 2.959576 4.909501 120 (T2)--V 3.037349 4.950887 121 (T2)--V 3.037349 4.950887 122 (T2)--V 3.037349 4.950887 123 (T1)--V 3.205280 5.056327 124 (T1)--V 3.205280 5.056327 125 (T1)--V 3.205280 5.056327 126 (T2)--V 3.233115 5.098785 127 (T2)--V 3.233115 5.098785 128 (T2)--V 3.233115 5.098785 129 (E)--V 3.324673 5.147090 130 (E)--V 3.324673 5.147090 131 (A1)--V 3.963171 10.541951 132 (A1)--V 4.311230 10.094848 133 (T2)--V 4.331740 10.115338 134 (T2)--V 4.331740 10.115338 135 (T2)--V 4.331740 10.115338 Total kinetic energy from orbitals= 2.120105170586D+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)4]+ MOS Storage needed: 55694 in NPA, 73609 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47979 2 N 1 S Val( 2S) 1.25373 -0.81914 3 N 1 S Ryd( 3S) 0.00062 1.57263 4 N 1 S Ryd( 4S) 0.00000 3.84409 5 N 1 px Val( 2p) 1.34534 -0.49714 6 N 1 px Ryd( 3p) 0.00024 0.77526 7 N 1 py Val( 2p) 1.34534 -0.49714 8 N 1 py Ryd( 3p) 0.00024 0.77526 9 N 1 pz Val( 2p) 1.34534 -0.49714 10 N 1 pz Ryd( 3p) 0.00024 0.77526 11 N 1 dxy Ryd( 3d) 0.00106 2.14126 12 N 1 dxz Ryd( 3d) 0.00106 2.14126 13 N 1 dyz Ryd( 3d) 0.00106 2.14126 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71275 15 N 1 dz2 Ryd( 3d) 0.00070 1.71275 16 C 2 S Cor( 1S) 1.99947 -10.29168 17 C 2 S Val( 2S) 1.11514 -0.47639 18 C 2 S Ryd( 3S) 0.00132 1.10817 19 C 2 S Ryd( 4S) 0.00001 4.13178 20 C 2 px Val( 2p) 1.11816 -0.28837 21 C 2 px Ryd( 3p) 0.00313 0.48246 22 C 2 py Val( 2p) 1.11816 -0.28837 23 C 2 py Ryd( 3p) 0.00313 0.48246 24 C 2 pz Val( 2p) 1.11816 -0.28837 25 C 2 pz Ryd( 3p) 0.00313 0.48246 26 C 2 dxy Ryd( 3d) 0.00114 2.26500 27 C 2 dxz Ryd( 3d) 0.00114 2.26500 28 C 2 dyz Ryd( 3d) 0.00114 2.26500 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85417 30 C 2 dz2 Ryd( 3d) 0.00017 1.85417 31 H 3 S Val( 1S) 0.72988 -0.09191 32 H 3 S Ryd( 2S) 0.00050 0.47453 33 H 3 px Ryd( 2p) 0.00019 2.37471 34 H 3 py Ryd( 2p) 0.00019 2.37471 35 H 3 pz Ryd( 2p) 0.00012 2.35314 36 H 4 S Val( 1S) 0.72988 -0.09191 37 H 4 S Ryd( 2S) 0.00050 0.47453 38 H 4 px Ryd( 2p) 0.00012 2.35314 39 H 4 py Ryd( 2p) 0.00019 2.37471 40 H 4 pz Ryd( 2p) 0.00019 2.37471 41 H 5 S Val( 1S) 0.72988 -0.09191 42 H 5 S Ryd( 2S) 0.00050 0.47453 43 H 5 px Ryd( 2p) 0.00019 2.37471 44 H 5 py Ryd( 2p) 0.00012 2.35314 45 H 5 pz Ryd( 2p) 0.00019 2.37471 46 C 6 S Cor( 1S) 1.99947 -10.29168 47 C 6 S Val( 2S) 1.11514 -0.47639 48 C 6 S Ryd( 3S) 0.00132 1.10817 49 C 6 S Ryd( 4S) 0.00001 4.13178 50 C 6 px Val( 2p) 1.11816 -0.28837 51 C 6 px Ryd( 3p) 0.00313 0.48246 52 C 6 py Val( 2p) 1.11816 -0.28837 53 C 6 py Ryd( 3p) 0.00313 0.48246 54 C 6 pz Val( 2p) 1.11816 -0.28837 55 C 6 pz Ryd( 3p) 0.00313 0.48246 56 C 6 dxy Ryd( 3d) 0.00114 2.26500 57 C 6 dxz Ryd( 3d) 0.00114 2.26500 58 C 6 dyz Ryd( 3d) 0.00114 2.26500 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85417 60 C 6 dz2 Ryd( 3d) 0.00017 1.85417 61 H 7 S Val( 1S) 0.72988 -0.09191 62 H 7 S Ryd( 2S) 0.00050 0.47453 63 H 7 px Ryd( 2p) 0.00019 2.37471 64 H 7 py Ryd( 2p) 0.00012 2.35314 65 H 7 pz Ryd( 2p) 0.00019 2.37471 66 H 8 S Val( 1S) 0.72988 -0.09191 67 H 8 S Ryd( 2S) 0.00050 0.47453 68 H 8 px Ryd( 2p) 0.00019 2.37471 69 H 8 py Ryd( 2p) 0.00019 2.37471 70 H 8 pz Ryd( 2p) 0.00012 2.35314 71 H 9 S Val( 1S) 0.72988 -0.09191 72 H 9 S Ryd( 2S) 0.00050 0.47453 73 H 9 px Ryd( 2p) 0.00012 2.35314 74 H 9 py Ryd( 2p) 0.00019 2.37471 75 H 9 pz Ryd( 2p) 0.00019 2.37471 76 C 10 S Cor( 1S) 1.99947 -10.29168 77 C 10 S Val( 2S) 1.11514 -0.47639 78 C 10 S Ryd( 3S) 0.00132 1.10817 79 C 10 S Ryd( 4S) 0.00001 4.13178 80 C 10 px Val( 2p) 1.11816 -0.28837 81 C 10 px Ryd( 3p) 0.00313 0.48246 82 C 10 py Val( 2p) 1.11816 -0.28837 83 C 10 py Ryd( 3p) 0.00313 0.48246 84 C 10 pz Val( 2p) 1.11816 -0.28837 85 C 10 pz Ryd( 3p) 0.00313 0.48246 86 C 10 dxy Ryd( 3d) 0.00114 2.26500 87 C 10 dxz Ryd( 3d) 0.00114 2.26500 88 C 10 dyz Ryd( 3d) 0.00114 2.26500 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85417 90 C 10 dz2 Ryd( 3d) 0.00017 1.85417 91 H 11 S Val( 1S) 0.72988 -0.09191 92 H 11 S Ryd( 2S) 0.00050 0.47453 93 H 11 px Ryd( 2p) 0.00012 2.35314 94 H 11 py Ryd( 2p) 0.00019 2.37471 95 H 11 pz Ryd( 2p) 0.00019 2.37471 96 H 12 S Val( 1S) 0.72988 -0.09191 97 H 12 S Ryd( 2S) 0.00050 0.47453 98 H 12 px Ryd( 2p) 0.00019 2.37471 99 H 12 py Ryd( 2p) 0.00012 2.35314 100 H 12 pz Ryd( 2p) 0.00019 2.37471 101 H 13 S Val( 1S) 0.72988 -0.09191 102 H 13 S Ryd( 2S) 0.00050 0.47453 103 H 13 px Ryd( 2p) 0.00019 2.37471 104 H 13 py Ryd( 2p) 0.00019 2.37471 105 H 13 pz Ryd( 2p) 0.00012 2.35314 106 C 14 S Cor( 1S) 1.99947 -10.29168 107 C 14 S Val( 2S) 1.11514 -0.47639 108 C 14 S Ryd( 3S) 0.00132 1.10817 109 C 14 S Ryd( 4S) 0.00001 4.13178 110 C 14 px Val( 2p) 1.11816 -0.28837 111 C 14 px Ryd( 3p) 0.00313 0.48246 112 C 14 py Val( 2p) 1.11816 -0.28837 113 C 14 py Ryd( 3p) 0.00313 0.48246 114 C 14 pz Val( 2p) 1.11816 -0.28837 115 C 14 pz Ryd( 3p) 0.00313 0.48246 116 C 14 dxy Ryd( 3d) 0.00114 2.26500 117 C 14 dxz Ryd( 3d) 0.00114 2.26500 118 C 14 dyz Ryd( 3d) 0.00114 2.26500 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85417 120 C 14 dz2 Ryd( 3d) 0.00017 1.85417 121 H 15 S Val( 1S) 0.72988 -0.09191 122 H 15 S Ryd( 2S) 0.00050 0.47453 123 H 15 px Ryd( 2p) 0.00019 2.37471 124 H 15 py Ryd( 2p) 0.00012 2.35314 125 H 15 pz Ryd( 2p) 0.00019 2.37471 126 H 16 S Val( 1S) 0.72988 -0.09191 127 H 16 S Ryd( 2S) 0.00050 0.47453 128 H 16 px Ryd( 2p) 0.00019 2.37471 129 H 16 py Ryd( 2p) 0.00019 2.37471 130 H 16 pz Ryd( 2p) 0.00012 2.35314 131 H 17 S Val( 1S) 0.72988 -0.09191 132 H 17 S Ryd( 2S) 0.00050 0.47453 133 H 17 px Ryd( 2p) 0.00012 2.35314 134 H 17 py Ryd( 2p) 0.00019 2.37471 135 H 17 pz Ryd( 2p) 0.00019 2.37471 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29515 1.99950 5.28975 0.00591 7.29515 C 2 -0.48357 1.99947 4.46961 0.01450 6.48357 H 3 0.26912 0.00000 0.72988 0.00100 0.73088 H 4 0.26912 0.00000 0.72988 0.00100 0.73088 H 5 0.26912 0.00000 0.72988 0.00100 0.73088 C 6 -0.48357 1.99947 4.46961 0.01450 6.48357 H 7 0.26912 0.00000 0.72988 0.00100 0.73088 H 8 0.26912 0.00000 0.72988 0.00100 0.73088 H 9 0.26912 0.00000 0.72988 0.00100 0.73088 C 10 -0.48357 1.99947 4.46961 0.01450 6.48357 H 11 0.26912 0.00000 0.72988 0.00100 0.73088 H 12 0.26912 0.00000 0.72988 0.00100 0.73088 H 13 0.26912 0.00000 0.72988 0.00100 0.73088 C 14 -0.48357 1.99947 4.46961 0.01450 6.48357 H 15 0.26912 0.00000 0.72988 0.00100 0.73088 H 16 0.26912 0.00000 0.72988 0.00100 0.73088 H 17 0.26912 0.00000 0.72988 0.00100 0.73088 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98452) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -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. (1.98452) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4553 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. (1.98452) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4553 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. (1.98452) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5151 0.0245 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.5151 0.0245 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.5151 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5151 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0245 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.5151 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5151 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.5151 -0.0245 -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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5151 -0.0245 -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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -0.0245 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( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.9705 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.2401 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2401 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.0000 0.0000 0.0000 0.2401 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 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 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%)d50.45( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.56( 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( 3.58%)d26.90( 96.42%) 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 0.0296 0.0296 -0.0198 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 -0.0198 0.0296 0.0296 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 0.0296 -0.0198 0.0296 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 0.2008 0.1031 0.0977 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -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%)d50.45( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.56( 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( 3.58%)d26.90( 96.42%) 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 -0.0296 0.0198 0.0296 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 -0.0296 -0.0296 -0.0198 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 0.0198 -0.0296 0.0296 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 0.2008 0.1031 -0.0977 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -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%)d50.45( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.56( 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( 3.58%)d26.90( 96.42%) 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 0.0198 0.0296 -0.0296 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 -0.0296 -0.0198 -0.0296 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 -0.0296 0.0296 0.0198 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 0.2008 -0.1031 0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 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%)d50.45( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.56( 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( 3.58%)d26.90( 96.42%) 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 0.0296 0.0198 -0.0296 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 0.0296 -0.0296 0.0198 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 -0.0198 -0.0296 -0.0296 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. (0.01803) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4553 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. (0.01803) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -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. (0.01803) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -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. (0.01803) 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4553 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5151 -0.0245 -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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.5151 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.5151 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5151 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0245 -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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.5151 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5151 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.5151 0.0245 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5151 0.0245 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 0.0245 -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 0.040 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 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 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 0.040 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 0.040 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 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 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 0.040 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /120. BD*( 1) N 1 - C 2 2.62 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 1.98452 -0.90695 55(v),128(v),131(v),135(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98452 -0.90695 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 1.98452 -0.90695 99(v),126(v),129(v),134(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98452 -0.90695 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71136 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71136 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71136 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71136 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71136 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71136 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71136 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71136 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71136 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71136 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71136 122(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71136 120(v) 17. CR ( 1) N 1 1.99950 -14.47993 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29154 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29154 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29154 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71275 23. RY*( 2) N 1 0.00070 1.71275 24. RY*( 3) N 1 0.00062 1.57233 25. RY*( 4) N 1 0.00058 2.12377 26. RY*( 5) N 1 0.00058 2.12377 27. RY*( 6) N 1 0.00058 2.12377 28. RY*( 7) N 1 0.00022 0.79048 29. RY*( 8) N 1 0.00022 0.79048 30. RY*( 9) N 1 0.00022 0.79048 31. RY*( 10) N 1 0.00000 3.84409 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 0.91403 35. RY*( 4) C 2 0.00027 0.83257 36. RY*( 5) C 2 0.00001 2.16121 37. RY*( 6) C 2 0.00001 2.16111 38. RY*( 7) C 2 0.00001 2.15982 39. RY*( 8) C 2 0.00001 1.83142 40. RY*( 9) C 2 0.00001 1.83140 41. RY*( 10) C 2 0.00000 3.88496 42. RY*( 1) H 3 0.00050 0.46982 43. RY*( 2) H 3 0.00006 2.17031 44. RY*( 3) H 3 0.00005 2.15978 45. RY*( 4) H 3 0.00000 2.77215 46. RY*( 1) H 4 0.00050 0.46982 47. RY*( 2) H 4 0.00006 2.17031 48. RY*( 3) H 4 0.00005 2.15978 49. RY*( 4) H 4 0.00000 2.77215 50. RY*( 1) H 5 0.00050 0.46982 51. RY*( 2) H 5 0.00006 2.17031 52. RY*( 3) H 5 0.00005 2.15978 53. RY*( 4) H 5 0.00000 2.77215 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 0.91403 57. RY*( 4) C 6 0.00027 0.83257 58. RY*( 5) C 6 0.00001 2.16121 59. RY*( 6) C 6 0.00001 2.16111 60. RY*( 7) C 6 0.00001 2.15982 61. RY*( 8) C 6 0.00001 1.83142 62. RY*( 9) C 6 0.00001 1.83140 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46982 65. RY*( 2) H 7 0.00006 2.17031 66. RY*( 3) H 7 0.00005 2.15978 67. RY*( 4) H 7 0.00000 2.77215 68. RY*( 1) H 8 0.00050 0.46982 69. RY*( 2) H 8 0.00006 2.17031 70. RY*( 3) H 8 0.00005 2.15978 71. RY*( 4) H 8 0.00000 2.77215 72. RY*( 1) H 9 0.00050 0.46982 73. RY*( 2) H 9 0.00006 2.17031 74. RY*( 3) H 9 0.00005 2.15978 75. RY*( 4) H 9 0.00000 2.77215 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 0.91403 79. RY*( 4) C 10 0.00027 0.83257 80. RY*( 5) C 10 0.00001 2.16121 81. RY*( 6) C 10 0.00001 2.16111 82. RY*( 7) C 10 0.00001 2.15982 83. RY*( 8) C 10 0.00001 1.83142 84. RY*( 9) C 10 0.00001 1.83140 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46982 87. RY*( 2) H 11 0.00006 2.17031 88. RY*( 3) H 11 0.00005 2.15978 89. RY*( 4) H 11 0.00000 2.77215 90. RY*( 1) H 12 0.00050 0.46982 91. RY*( 2) H 12 0.00006 2.17031 92. RY*( 3) H 12 0.00005 2.15978 93. RY*( 4) H 12 0.00000 2.77215 94. RY*( 1) H 13 0.00050 0.46982 95. RY*( 2) H 13 0.00006 2.17031 96. RY*( 3) H 13 0.00005 2.15978 97. RY*( 4) H 13 0.00000 2.77215 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 0.91403 101. RY*( 4) C 14 0.00027 0.83257 102. RY*( 5) C 14 0.00001 2.16121 103. RY*( 6) C 14 0.00001 2.16111 104. RY*( 7) C 14 0.00001 2.15982 105. RY*( 8) C 14 0.00001 1.83142 106. RY*( 9) C 14 0.00001 1.83140 107. RY*( 10) C 14 0.00000 3.88496 108. RY*( 1) H 15 0.00050 0.46982 109. RY*( 2) H 15 0.00006 2.17031 110. RY*( 3) H 15 0.00005 2.15978 111. RY*( 4) H 15 0.00000 2.77215 112. RY*( 1) H 16 0.00050 0.46982 113. RY*( 2) H 16 0.00006 2.17031 114. RY*( 3) H 16 0.00005 2.15978 115. RY*( 4) H 16 0.00000 2.77215 116. RY*( 1) H 17 0.00050 0.46982 117. RY*( 2) H 17 0.00006 2.17031 118. RY*( 3) H 17 0.00005 2.15978 119. RY*( 4) H 17 0.00000 2.77215 120. BD*( 1) N 1 - C 2 0.01803 0.06154 121. BD*( 1) N 1 - C 6 0.01803 0.06154 122. BD*( 1) N 1 - C 10 0.01803 0.06154 123. BD*( 1) N 1 - C 14 0.01803 0.06154 124. BD*( 1) C 2 - H 3 0.00459 0.27777 125. BD*( 1) C 2 - H 4 0.00459 0.27777 126. BD*( 1) C 2 - H 5 0.00459 0.27777 127. BD*( 1) C 6 - H 7 0.00459 0.27777 128. BD*( 1) C 6 - H 8 0.00459 0.27777 129. BD*( 1) C 6 - H 9 0.00459 0.27777 130. BD*( 1) C 10 - H 11 0.00459 0.27777 131. BD*( 1) C 10 - H 12 0.00459 0.27777 132. BD*( 1) C 10 - H 13 0.00459 0.27777 133. BD*( 1) C 14 - H 15 0.00459 0.27777 134. BD*( 1) C 14 - H 16 0.00459 0.27777 135. BD*( 1) C 14 - H 17 0.00459 0.27777 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|AC4610|21-Jan-2013| 0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N(CH3)4]+ MO S||1,1|N,0,0.,0.,0.|C,0,0.87145543,0.87145543,0.87145543|H,0,1.4965258 2,1.49652582,0.23338061|H,0,0.23338061,1.49652582,1.49652582|H,0,1.496 52582,0.23338061,1.49652582|C,0,-0.87145543,-0.87145543,0.87145543|H,0 ,-1.49652582,-0.23338061,1.49652582|H,0,-1.49652582,-1.49652582,0.2333 8061|H,0,-0.23338061,-1.49652582,1.49652582|C,0,-0.87145543,0.87145543 ,-0.87145543|H,0,-0.23338061,1.49652582,-1.49652582|H,0,-1.49652582,0. 23338061,-1.49652582|H,0,-1.49652582,1.49652582,-0.23338061|C,0,0.8714 5543,-0.87145543,-0.87145543|H,0,1.49652582,-0.23338061,-1.49652582|H, 0,1.49652582,-1.49652582,-0.23338061|H,0,0.23338061,-1.49652582,-1.496 52582||Version=EM64W-G09RevC.01|State=1-A1|HF=-214.1813269|RMSD=2.168e -009|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1) ,6SGD(H2)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:06:34 2013.