Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14244. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3 4+_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------- N(CH4)3+ frequency optimisation ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H -0.89326 -0.51572 1.86237 H 0.89326 -0.51572 1.86237 H 0. 1.03144 1.86237 C 0. -1.42308 -0.50314 H -0.89326 -1.92777 -0.13456 H 0. -1.41205 -1.59324 H 0.89326 -1.92777 -0.13456 C -1.23243 0.71154 -0.50314 H -1.22287 1.73747 -0.13456 H -1.22287 0.70602 -1.59324 H -2.11612 0.1903 -0.13456 C 1.23243 0.71154 -0.50314 H 2.11612 0.1903 -0.13456 H 1.22287 0.70602 -1.59324 H 1.22287 1.73747 -0.13456 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509410 2 1 0 -0.893255 -0.515721 1.862371 3 1 0 0.893255 -0.515721 1.862371 4 1 0 0.000000 1.031443 1.862371 5 6 0 0.000000 -1.423085 -0.503137 6 1 0 -0.893255 -1.927767 -0.134564 7 1 0 0.000000 -1.412046 -1.593244 8 1 0 0.893255 -1.927767 -0.134564 9 6 0 -1.232428 0.711542 -0.503137 10 1 0 -1.222868 1.737466 -0.134564 11 1 0 -1.222868 0.706023 -1.593244 12 1 0 -2.116123 0.190302 -0.134564 13 6 0 1.232428 0.711542 -0.503137 14 1 0 2.116123 0.190302 -0.134564 15 1 0 1.222868 0.706023 -1.593244 16 1 0 1.222868 1.737466 -0.134564 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786511 0.000000 4 H 1.090163 1.786511 1.786511 0.000000 5 C 2.464855 2.686418 2.686418 3.408861 0.000000 6 H 2.686418 2.445735 3.028736 3.680024 1.090163 7 H 3.408861 3.680024 3.680024 4.232246 1.090163 8 H 2.686418 3.028736 2.445735 3.680024 1.090163 9 C 2.464855 2.686418 3.408861 2.686418 2.464855 10 H 2.686418 3.028736 3.680024 2.445735 3.408861 11 H 3.408861 3.680024 4.232246 3.680024 2.686418 12 H 2.686418 2.445735 3.680024 3.028736 2.686418 13 C 2.464855 3.408861 2.686418 2.686418 2.464855 14 H 2.686418 3.680024 2.445735 3.028736 2.686418 15 H 3.408861 4.232246 3.680024 3.680024 2.686418 16 H 2.686418 3.680024 3.028736 2.445735 3.408861 17 N 1.509410 2.128920 2.128920 2.128920 1.509410 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786511 1.786511 0.000000 9 C 2.686418 2.686418 3.408861 0.000000 10 H 3.680024 3.680024 4.232246 1.090163 0.000000 11 H 3.028736 2.445735 3.680024 1.090163 1.786511 12 H 2.445735 3.028736 3.680024 1.090163 1.786511 13 C 3.408861 2.686418 2.686418 2.464855 2.686418 14 H 3.680024 3.028736 2.445735 3.408861 3.680024 15 H 3.680024 2.445735 3.028736 2.686418 3.028736 16 H 4.232246 3.680024 3.680024 2.686418 2.445735 17 N 2.128920 2.128920 2.128920 1.509410 2.128920 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686418 3.408861 0.000000 14 H 3.680024 4.232246 1.090163 0.000000 15 H 2.445735 3.680024 1.090163 1.786511 0.000000 16 H 3.028736 3.680024 1.090163 1.786511 1.786511 17 N 2.128920 2.128920 1.509410 2.128920 2.128920 16 17 16 H 0.000000 17 N 2.128920 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 6 0 0.871458 -0.871458 0.871458 2 1 0 1.496325 -0.233071 1.496325 3 1 0 0.233071 -1.496325 1.496325 4 1 0 1.496325 -1.496325 0.233071 5 6 0 -0.871458 0.871458 0.871458 6 1 0 -0.233071 1.496325 1.496325 7 1 0 -1.496325 1.496325 0.233071 8 1 0 -1.496325 0.233071 1.496325 9 6 0 0.871458 0.871458 -0.871458 10 1 0 1.496325 0.233071 -1.496325 11 1 0 0.233071 1.496325 -1.496325 12 1 0 1.496325 1.496325 -0.233071 13 6 0 -0.871458 -0.871458 -0.871458 14 1 0 -1.496325 -1.496325 -0.233071 15 1 0 -1.496325 -0.233071 -1.496325 16 1 0 -0.233071 -1.496325 -1.496325 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175150 4.6175150 4.6175150 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 213.0916499213 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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=52778759. 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) = -214.181326699 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.56D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.43D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37128 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67963 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58815 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63901 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92364 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47841 2.47841 2.47841 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32452 3.32452 3.96315 Alpha virt. eigenvalues -- 4.31130 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY 0.00016 0.00021 0.00037 0.00021 0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY -0.00004 -0.00002 -0.00160 -0.00002 0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY -0.00010 -0.00003 0.00008 0.00008 -0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ -0.00010 0.00008 0.00008 -0.00003 -0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 19 3PY -0.00002 0.00008 0.00011 0.00008 0.00003 20 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY -0.00016 -0.00021 0.00037 0.00021 -0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY 0.00004 0.00002 -0.00160 -0.00002 -0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY -0.00010 -0.00003 -0.00008 -0.00008 -0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ 0.00010 -0.00008 0.00008 -0.00003 0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 48 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 49 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY 0.00004 0.00002 0.00002 -0.00009 0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 58 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 59 3PY 0.00002 -0.00008 0.00011 0.00008 -0.00003 60 3PZ 0.00004 -0.00002 -0.00002 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3PZ -0.31476 -0.14966 -0.29132 0.00000 0.29132 111 15 H 1S 0.12652 0.12652 0.00000 0.35492 0.35492 112 2S 0.18779 0.18779 0.00000 0.34225 0.34225 113 3PX 0.14873 0.19967 -0.01816 0.28615 0.29869 114 3PY -0.14966 -0.14966 0.00000 -0.29132 -0.29132 115 3PZ 0.19967 0.14873 0.01816 0.29869 0.28615 116 16 H 1S 0.12652 0.21860 -0.35492 -0.35492 0.00000 117 2S 0.18779 0.30818 -0.34225 -0.34225 0.00000 118 3PX -0.14966 -0.31476 0.29132 0.29132 0.00000 119 3PY 0.14873 0.26907 -0.29869 -0.28615 0.01816 120 3PZ 0.19967 0.26907 -0.28615 -0.29869 -0.01816 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.12558 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.12558 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.35941 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.35941 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 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-0.20942 0.22313 -0.23181 0.22101 55 3PZ 0.26638 0.19119 -0.19119 0.25507 -0.23306 56 8 H 1S -0.22531 0.22531 0.36254 -0.37267 -0.11809 57 2S -0.14619 0.14619 0.22209 -0.32004 -0.10141 58 3PX -0.20942 0.22313 0.27545 -0.30731 -0.09025 59 3PY -0.19119 0.19119 0.26638 -0.32937 -0.10437 60 3PZ 0.22313 -0.20942 -0.27545 0.30320 0.10321 61 9 C 1S -0.01843 0.01843 0.01843 0.00000 0.00000 62 2S -0.00379 0.00379 0.00379 0.00000 0.00000 63 2PX 0.10550 0.41003 -0.10550 0.07410 0.33650 64 2PY 0.10550 -0.10550 0.41003 -0.32847 -0.10408 65 2PZ 0.41003 0.10550 0.10550 -0.25437 0.23242 66 3S 0.30681 -0.30681 -0.30681 0.00000 0.00000 67 3PX 0.00261 0.33718 -0.00261 0.05827 0.26463 68 3PY 0.00261 -0.00261 0.33718 -0.25831 -0.08185 69 3PZ 0.33718 0.00261 0.00261 -0.20004 0.18278 70 4XX -0.06849 0.04312 0.06849 0.00860 0.03904 71 4YY -0.06849 0.06849 0.04312 -0.03811 -0.01208 72 4ZZ -0.04312 0.06849 0.06849 0.02951 -0.02697 73 4XY 0.55096 0.14480 0.14480 -0.38354 0.35044 74 4XZ 0.14480 -0.14480 0.55096 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0.00746 -0.00746 38 3PY 0.20957 0.05598 -0.00746 0.34691 0.00746 39 3PZ 0.20957 0.05598 -0.00746 -0.00746 -0.34691 40 4XX -0.41105 0.92681 1.01663 1.04827 -1.04827 41 4YY -0.41105 0.92681 1.04827 1.01663 -1.04827 42 4ZZ -0.41105 0.92681 1.04827 1.04827 -1.01663 43 4XY -0.12992 -0.01678 0.08014 0.08014 0.02702 44 4XZ -0.12992 -0.01678 0.08014 -0.02702 -0.08014 45 4YZ 0.12992 0.01678 0.02702 -0.08014 0.08014 46 6 H 1S 0.15527 -0.09960 -0.10737 -0.11235 0.11235 47 2S 0.02940 0.18072 0.31388 0.12282 -0.12282 48 3PX -0.08151 0.07201 0.14681 0.11071 -0.11071 49 3PY -0.04839 0.08227 0.10843 0.05147 -0.10401 50 3PZ -0.04839 0.08227 0.10843 0.10401 -0.05147 51 7 H 1S 0.15527 -0.09960 -0.11235 -0.11235 0.10737 52 2S 0.02940 0.18072 0.12282 0.12282 -0.31388 53 3PX 0.04839 -0.08227 -0.05147 -0.10401 0.10843 54 3PY -0.04839 0.08227 0.10401 0.05147 -0.10843 55 3PZ 0.08151 -0.07201 -0.11071 -0.11071 0.14681 56 8 H 1S 0.15527 -0.09960 -0.11235 -0.10737 0.11235 57 2S 0.02940 0.18072 0.12282 0.31388 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0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64203 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00345 49 3PY 0.00421 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00421 79 3PY 0.00345 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28072 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88666 127 3PX 0.41437 128 3PY 0.41437 129 3PZ 0.41437 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928672 0.390119 0.390119 0.390119 -0.045903 -0.002990 2 H 0.390119 0.499868 -0.023036 -0.023036 -0.002990 0.003156 3 H 0.390119 -0.023036 0.499868 -0.023036 -0.002990 -0.000389 4 H 0.390119 -0.023036 -0.023036 0.499868 0.003863 0.000011 5 C -0.045903 -0.002990 -0.002990 0.003863 4.928672 0.390119 6 H -0.002990 0.003156 -0.000389 0.000011 0.390119 0.499868 7 H 0.003863 0.000011 0.000011 -0.000192 0.390119 -0.023036 8 H -0.002990 -0.000389 0.003156 0.000011 0.390119 -0.023036 9 C -0.045903 -0.002990 0.003863 -0.002990 -0.045903 -0.002990 10 H -0.002990 -0.000389 0.000011 0.003156 0.003863 0.000011 11 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 -0.000389 12 H -0.002990 0.003156 0.000011 -0.000389 -0.002990 0.003156 13 C -0.045903 0.003863 -0.002990 -0.002990 -0.045903 0.003863 14 H -0.002990 0.000011 0.003156 -0.000389 -0.002990 0.000011 15 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 0.000011 16 H -0.002990 0.000011 -0.000389 0.003156 0.003863 -0.000192 17 N 0.240669 -0.028835 -0.028835 -0.028835 0.240669 -0.028835 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045903 -0.002990 0.003863 -0.002990 2 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 3 H 0.000011 0.003156 0.003863 0.000011 -0.000192 0.000011 4 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 5 C 0.390119 0.390119 -0.045903 0.003863 -0.002990 -0.002990 6 H -0.023036 -0.023036 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499868 -0.023036 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023036 0.499868 0.003863 -0.000192 0.000011 0.000011 9 C -0.002990 0.003863 4.928672 0.390119 0.390119 0.390119 10 H 0.000011 -0.000192 0.390119 0.499868 -0.023036 -0.023036 11 H 0.003156 0.000011 0.390119 -0.023036 0.499868 -0.023036 12 H -0.000389 0.000011 0.390119 -0.023036 -0.023036 0.499868 13 C -0.002990 -0.002990 -0.045903 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003863 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240669 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045903 -0.002990 0.003863 -0.002990 0.240669 2 H 0.003863 0.000011 -0.000192 0.000011 -0.028835 3 H -0.002990 0.003156 0.000011 -0.000389 -0.028835 4 H -0.002990 -0.000389 0.000011 0.003156 -0.028835 5 C -0.045903 -0.002990 -0.002990 0.003863 0.240669 6 H 0.003863 0.000011 0.000011 -0.000192 -0.028835 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028835 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028835 9 C -0.045903 0.003863 -0.002990 -0.002990 0.240669 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003863 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928672 0.390119 0.390119 0.390119 0.240669 14 H 0.390119 0.499868 -0.023036 -0.023036 -0.028835 15 H 0.390119 -0.023036 0.499868 -0.023036 -0.028835 16 H 0.390119 -0.023036 -0.023036 0.499868 -0.028835 17 N 0.240669 -0.028835 -0.028835 -0.028835 6.780646 Mulliken charges: 1 1 C -0.195639 2 H 0.181654 3 H 0.181654 4 H 0.181654 5 C -0.195639 6 H 0.181654 7 H 0.181654 8 H 0.181654 9 C -0.195639 10 H 0.181654 11 H 0.181654 12 H 0.181654 13 C -0.195639 14 H 0.181654 15 H 0.181654 16 H 0.181654 17 N -0.397296 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349324 5 C 0.349324 9 C 0.349324 13 C 0.349324 17 N -0.397296 APT charges: 1 1 C 0.190523 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190523 6 H 0.049958 7 H 0.049958 8 H 0.049958 9 C 0.190523 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 C 0.190523 14 H 0.049958 15 H 0.049958 16 H 0.049958 17 N -0.361586 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340396 5 C 0.340396 9 C 0.340396 13 C 0.340396 17 N -0.361586 Electronic spatial extent (au): = 447.1143 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= -25.8373 YY= -25.8373 ZZ= -25.8373 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= -0.9865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0867 YYYY= -181.0867 ZZZZ= -181.0867 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9806 XXZZ= -53.9806 YYZZ= -53.9806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130916499213D+02 E-N=-9.116434402261D+02 KE= 2.120117926748D+02 Symmetry A KE= 8.621751795293D+01 Symmetry B1 KE= 4.193142490728D+01 Symmetry B2 KE= 4.193142490728D+01 Symmetry B3 KE= 4.193142490728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648806 21.960533 2 (T2)--O -10.414357 15.884879 3 (T2)--O -10.414357 15.884879 4 (T2)--O -10.414357 15.884879 5 (A1)--O -10.414338 15.880948 6 (A1)--O -1.196469 1.779440 7 (T2)--O -0.925564 1.425088 8 (T2)--O -0.925564 1.425088 9 (T2)--O -0.925564 1.425088 10 (A1)--O -0.807468 1.477468 11 (T2)--O -0.698975 1.209793 12 (T2)--O -0.698975 1.209793 13 (T2)--O -0.698975 1.209793 14 (E)--O -0.622473 1.005185 15 (E)--O -0.622473 1.005185 16 (T1)--O -0.580342 1.123516 17 (T1)--O -0.580342 1.123516 18 (T1)--O -0.580342 1.123516 19 (T2)--O -0.579344 1.322436 20 (T2)--O -0.579344 1.322436 21 (T2)--O -0.579344 1.322436 22 (A1)--V -0.133049 1.097718 23 (A1)--V -0.068624 1.893834 24 (T2)--V -0.066620 1.237090 25 (T2)--V -0.066620 1.237090 26 (T2)--V -0.066620 1.237090 27 (T2)--V -0.026319 1.422684 28 (T2)--V -0.026319 1.422684 29 (T2)--V -0.026319 1.422684 30 (E)--V -0.011633 0.925510 31 (E)--V -0.011633 0.925510 32 (T2)--V -0.004264 1.250793 33 (T2)--V -0.004264 1.250793 34 (T2)--V -0.004264 1.250793 35 (T1)--V 0.038873 1.082434 36 (T1)--V 0.038873 1.082434 37 (T1)--V 0.038873 1.082434 38 (T2)--V 0.291603 1.860687 39 (T2)--V 0.291603 1.860687 40 (T2)--V 0.291603 1.860687 41 (E)--V 0.296751 1.612312 42 (E)--V 0.296751 1.612312 43 (A1)--V 0.371280 2.562373 44 (T2)--V 0.448416 1.799517 45 (T2)--V 0.448416 1.799517 46 (T2)--V 0.448416 1.799517 47 (T2)--V 0.548206 2.690479 48 (T2)--V 0.548206 2.690479 49 (T2)--V 0.548206 2.690479 50 (T1)--V 0.624801 2.184673 51 (T1)--V 0.624801 2.184673 52 (T1)--V 0.624801 2.184673 53 (T1)--V 0.678520 2.038870 54 (T1)--V 0.678520 2.038870 55 (T1)--V 0.678520 2.038870 56 (A1)--V 0.679634 2.464850 57 (A1)--V 0.729962 2.008834 58 (T2)--V 0.731149 2.542637 59 (T2)--V 0.731149 2.542637 60 (T2)--V 0.731149 2.542637 61 (E)--V 0.738233 2.409606 62 (E)--V 0.738233 2.409606 63 (T2)--V 0.779157 2.515046 64 (T2)--V 0.779157 2.515046 65 (T2)--V 0.779157 2.515046 66 (E)--V 1.035895 2.366876 67 (E)--V 1.035895 2.366876 68 (T2)--V 1.274958 2.475867 69 (T2)--V 1.274958 2.475867 70 (T2)--V 1.274958 2.475867 71 (T1)--V 1.302861 2.559938 72 (T1)--V 1.302861 2.559938 73 (T1)--V 1.302861 2.559938 74 (A1)--V 1.588146 3.270505 75 (T2)--V 1.618805 3.118199 76 (T2)--V 1.618805 3.118199 77 (T2)--V 1.618805 3.118199 78 (E)--V 1.639006 2.948495 79 (E)--V 1.639006 2.948495 80 (T2)--V 1.692709 3.372760 81 (T2)--V 1.692709 3.372760 82 (T2)--V 1.692709 3.372760 83 (T1)--V 1.822266 2.892482 84 (T1)--V 1.822266 2.892482 85 (T1)--V 1.822266 2.892482 86 (A2)--V 1.836602 2.834264 87 (T2)--V 1.868545 3.234758 88 (T2)--V 1.868545 3.234758 89 (T2)--V 1.868545 3.234758 90 (A1)--V 1.905975 3.698787 91 (T1)--V 1.913212 3.202556 92 (T1)--V 1.913212 3.202556 93 (T1)--V 1.913212 3.202556 94 (E)--V 1.923638 3.138793 95 (E)--V 1.923638 3.138793 96 (T2)--V 2.104958 3.465589 97 (T2)--V 2.104958 3.465589 98 (T2)--V 2.104958 3.465589 99 (T1)--V 2.218210 3.347332 100 (T1)--V 2.218210 3.347332 101 (T1)--V 2.218210 3.347332 102 (E)--V 2.407206 3.679678 103 (E)--V 2.407206 3.679678 104 (T2)--V 2.441420 3.628016 105 (T2)--V 2.441420 3.628016 106 (T2)--V 2.441420 3.628016 107 (A1)--V 2.472399 3.568732 108 (T2)--V 2.478412 3.769058 109 (T2)--V 2.478412 3.769058 110 (T2)--V 2.478412 3.769058 111 (T1)--V 2.664090 3.788463 112 (T1)--V 2.664090 3.788463 113 (T1)--V 2.664090 3.788463 114 (E)--V 2.712673 4.020633 115 (E)--V 2.712673 4.020633 116 (T2)--V 2.752775 4.201840 117 (T2)--V 2.752775 4.201840 118 (T2)--V 2.752775 4.201840 119 (A1)--V 2.959833 4.909508 120 (T2)--V 3.037603 4.951385 121 (T2)--V 3.037603 4.951385 122 (T2)--V 3.037603 4.951385 123 (T1)--V 3.205247 5.056644 124 (T1)--V 3.205247 5.056644 125 (T1)--V 3.205247 5.056644 126 (T2)--V 3.233255 5.099088 127 (T2)--V 3.233255 5.099088 128 (T2)--V 3.233255 5.099088 129 (E)--V 3.324525 5.147189 130 (E)--V 3.324525 5.147189 131 (A1)--V 3.963148 10.541375 132 (A1)--V 4.311298 10.095454 133 (T2)--V 4.331722 10.115440 134 (T2)--V 4.331722 10.115440 135 (T2)--V 4.331722 10.115440 Total kinetic energy from orbitals= 2.120117926748D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.539 0.000 63.539 0.000 0.000 63.539 ******************************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(CH4)3+ frequency optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13170 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26507 12 C 1 dxz Ryd( 3d) 0.00114 2.26507 13 C 1 dyz Ryd( 3d) 0.00114 2.26507 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37460 19 H 2 py Ryd( 2p) 0.00012 2.35337 20 H 2 pz Ryd( 2p) 0.00019 2.37460 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00012 2.35337 24 H 3 py Ryd( 2p) 0.00019 2.37460 25 H 3 pz Ryd( 2p) 0.00019 2.37460 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37460 29 H 4 py Ryd( 2p) 0.00019 2.37460 30 H 4 pz Ryd( 2p) 0.00012 2.35337 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13170 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26507 42 C 5 dxz Ryd( 3d) 0.00114 2.26507 43 C 5 dyz Ryd( 3d) 0.00114 2.26507 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00012 2.35337 49 H 6 py Ryd( 2p) 0.00019 2.37460 50 H 6 pz Ryd( 2p) 0.00019 2.37460 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37460 54 H 7 py Ryd( 2p) 0.00019 2.37460 55 H 7 pz Ryd( 2p) 0.00012 2.35337 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00019 2.37460 59 H 8 py Ryd( 2p) 0.00012 2.35337 60 H 8 pz Ryd( 2p) 0.00019 2.37460 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13170 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26507 72 C 9 dxz Ryd( 3d) 0.00114 2.26507 73 C 9 dyz Ryd( 3d) 0.00114 2.26507 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00019 2.37460 79 H 10 py Ryd( 2p) 0.00012 2.35337 80 H 10 pz Ryd( 2p) 0.00019 2.37460 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00012 2.35337 84 H 11 py Ryd( 2p) 0.00019 2.37460 85 H 11 pz Ryd( 2p) 0.00019 2.37460 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37460 89 H 12 py Ryd( 2p) 0.00019 2.37460 90 H 12 pz Ryd( 2p) 0.00012 2.35337 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13170 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26507 102 C 13 dxz Ryd( 3d) 0.00114 2.26507 103 C 13 dyz Ryd( 3d) 0.00114 2.26507 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37460 109 H 14 py Ryd( 2p) 0.00019 2.37460 110 H 14 pz Ryd( 2p) 0.00012 2.35337 111 H 15 S Val( 1S) 0.72992 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37460 114 H 15 py Ryd( 2p) 0.00012 2.35337 115 H 15 pz Ryd( 2p) 0.00019 2.37460 116 H 16 S Val( 1S) 0.72992 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00012 2.35337 119 H 16 py Ryd( 2p) 0.00019 2.37460 120 H 16 pz Ryd( 2p) 0.00019 2.37460 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84435 125 N 17 px Val( 2p) 1.34533 -0.49711 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34533 -0.49711 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34533 -0.49711 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14134 132 N 17 dxz Ryd( 3d) 0.00106 2.14134 133 N 17 dyz Ryd( 3d) 0.00106 2.14134 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71278 135 N 17 dz2 Ryd( 3d) 0.00070 1.71278 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29515 1.99950 5.28975 0.00591 7.29515 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12718 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 -0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 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 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 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 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 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 13 - H 16 ( 63.47%) 0.7967* C 13 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 -0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 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 13 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. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 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 -0.1957 0.0030 23. (0.00304) RY*( 2) C 1 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 -0.1957 24. (0.00145) RY*( 3) C 1 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 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 0.0195 -0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 -0.0202 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 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 0.1957 -0.0030 45. (0.00304) RY*( 2) C 5 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 -0.1957 46. (0.00145) RY*( 3) C 5 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 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 0.0195 -0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 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 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 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 0.1957 68. (0.00145) RY*( 3) C 9 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 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 -0.0195 0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 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 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 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 0.1957 90. (0.00145) RY*( 3) C 13 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 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 -0.0195 0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 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 111. (0.00070) RY*( 2) N 17 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 112. (0.00062) RY*( 3) N 17 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 -0.2374 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2374 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 -0.2374 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 -0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 -0.0101 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 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 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 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 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 -0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 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 13 - H 16 ( 36.53%) 0.6044* C 13 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 45(v),125(v),129(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90690 23(v),122(v),128(v),134(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 89(v),121(v),126(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 67(v),120(v),124(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69105 23. RY*( 2) C 1 0.00304 0.69105 24. RY*( 3) C 1 0.00145 0.91436 25. RY*( 4) C 1 0.00027 0.83221 26. RY*( 5) C 1 0.00001 2.16127 27. RY*( 6) C 1 0.00001 2.16117 28. RY*( 7) C 1 0.00001 2.15989 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88489 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77212 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77212 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77212 44. RY*( 1) C 5 0.00304 0.69105 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91436 47. RY*( 4) C 5 0.00027 0.83221 48. RY*( 5) C 5 0.00001 2.16127 49. RY*( 6) C 5 0.00001 2.16117 50. RY*( 7) C 5 0.00001 2.15989 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88489 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77212 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91436 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.16127 71. RY*( 6) C 9 0.00001 2.16117 72. RY*( 7) C 9 0.00001 2.15989 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88489 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77212 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77212 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91436 91. RY*( 4) C 13 0.00027 0.83221 92. RY*( 5) C 13 0.00001 2.16127 93. RY*( 6) C 13 0.00001 2.16117 94. RY*( 7) C 13 0.00001 2.15989 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88489 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15983 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71278 111. RY*( 2) N 17 0.00070 1.71278 112. RY*( 3) N 17 0.00062 1.57224 113. RY*( 4) N 17 0.00058 2.12493 114. RY*( 5) N 17 0.00058 2.12493 115. RY*( 6) N 17 0.00058 2.12493 116. RY*( 7) N 17 0.00022 0.78926 117. RY*( 8) N 17 0.00022 0.78926 118. RY*( 9) N 17 0.00022 0.78926 119. RY*( 10) N 17 0.00000 3.84435 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01804 0.06156 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06156 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01804 0.06156 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01804 0.06156 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12718 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0006 0.0008 34.5508 34.5508 34.5508 Low frequencies --- 216.7125 316.0584 316.0584 Diagonal vibrational polarizability: 1.3864178 1.3864178 1.3864178 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.7125 315.9837 315.9837 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.02 -0.02 2 1 -0.20 0.00 0.20 0.22 0.03 -0.21 0.21 -0.03 -0.22 3 1 0.00 -0.20 -0.20 0.03 0.22 0.21 0.00 0.18 0.18 4 1 0.20 0.20 0.00 -0.18 -0.18 0.00 -0.21 -0.22 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.02 6 1 0.00 0.20 -0.20 -0.03 -0.22 0.21 0.00 0.18 -0.18 7 1 -0.20 -0.20 0.00 0.18 0.18 0.00 -0.21 -0.22 0.03 8 1 0.20 0.00 0.20 -0.22 -0.03 -0.21 0.21 -0.03 0.22 9 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 0.02 10 1 -0.20 0.00 -0.20 -0.21 0.03 -0.21 0.21 0.03 0.21 11 1 0.00 0.20 0.20 -0.03 0.21 0.21 0.00 -0.18 -0.18 12 1 0.20 -0.20 0.00 0.18 -0.18 0.00 -0.21 0.21 0.03 13 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 -0.02 14 1 -0.20 0.20 0.00 -0.18 0.18 0.00 -0.21 0.21 -0.03 15 1 0.20 0.00 -0.20 0.22 -0.03 -0.21 0.21 0.03 -0.21 16 1 0.00 -0.20 0.20 0.03 -0.22 0.21 0.00 -0.18 0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.9837 363.4139 363.4139 Red. masses -- 1.0333 2.3577 2.3577 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.13 -0.01 0.12 0.07 0.14 0.08 2 1 -0.18 0.00 0.18 -0.17 -0.01 0.17 -0.01 0.30 0.00 3 1 0.03 -0.21 -0.22 -0.26 0.08 0.07 0.14 0.15 0.15 4 1 0.22 0.21 -0.03 -0.09 -0.10 0.25 0.15 0.14 0.16 5 6 0.02 0.00 0.02 0.13 0.01 0.12 -0.07 -0.14 0.08 6 1 0.03 -0.21 0.21 0.26 -0.08 0.07 -0.14 -0.15 0.15 7 1 0.21 0.21 0.03 0.09 0.10 0.25 -0.15 -0.14 0.16 8 1 -0.18 0.00 -0.18 0.17 0.01 0.17 0.01 -0.30 0.00 9 6 -0.02 0.00 -0.02 -0.13 0.01 -0.12 0.07 -0.14 -0.08 10 1 0.18 0.00 0.18 -0.17 0.01 -0.17 -0.01 -0.30 0.00 11 1 -0.03 -0.21 -0.22 -0.26 -0.08 -0.07 0.14 -0.15 -0.15 12 1 -0.22 0.21 -0.03 -0.09 0.10 -0.25 0.15 -0.14 -0.16 13 6 -0.02 0.00 0.02 0.13 -0.01 -0.12 -0.07 0.14 -0.08 14 1 -0.22 0.21 0.03 0.09 -0.10 -0.25 -0.15 0.14 -0.16 15 1 0.18 0.00 -0.18 0.17 -0.01 -0.17 0.01 0.30 0.00 16 1 -0.03 -0.21 0.22 0.26 0.08 -0.07 -0.14 0.15 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6783 457.6783 457.6783 Red. masses -- 2.3731 2.3731 2.3731 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2624 0.2624 0.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 -0.06 -0.09 -0.02 -0.13 0.11 0.01 -0.07 2 1 -0.14 0.28 -0.12 0.03 -0.22 -0.04 0.16 0.06 -0.17 3 1 0.00 0.16 0.01 -0.13 -0.06 -0.21 0.34 -0.13 0.02 4 1 0.01 0.15 0.02 -0.20 0.00 -0.26 0.07 0.15 -0.25 5 6 0.09 -0.01 0.09 -0.12 0.01 0.12 -0.03 0.16 0.04 6 1 0.29 -0.15 0.03 -0.19 0.01 0.20 0.07 0.15 -0.06 7 1 0.02 0.14 0.30 -0.20 0.00 0.19 0.06 0.16 -0.05 8 1 0.17 -0.02 0.16 -0.04 -0.15 0.03 -0.12 0.32 0.13 9 6 0.10 0.01 0.09 0.09 -0.05 -0.09 -0.08 -0.15 0.09 10 1 0.17 0.01 0.16 -0.02 -0.28 0.02 -0.12 -0.23 0.14 11 1 0.30 0.15 0.02 0.19 -0.06 -0.21 -0.01 -0.14 0.03 12 1 0.03 -0.14 0.29 0.21 -0.06 -0.20 -0.03 -0.15 0.04 13 6 -0.07 -0.16 -0.06 0.13 -0.02 0.09 0.06 0.00 -0.12 14 1 0.02 -0.15 0.03 0.21 -0.06 0.13 -0.02 -0.14 -0.33 15 1 -0.14 -0.29 -0.12 0.05 -0.21 -0.03 0.16 0.04 -0.17 16 1 0.01 -0.16 0.02 0.26 0.01 0.20 0.25 0.14 -0.07 17 7 -0.10 0.00 -0.11 -0.02 0.14 0.02 -0.11 -0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9221 943.1982 943.1982 Red. masses -- 4.0384 2.6875 2.6875 Frc consts -- 1.2886 1.4087 1.4087 IR Inten -- 0.0000 21.4188 21.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.15 0.15 0.08 0.01 0.04 -0.12 0.14 -0.14 2 1 0.15 -0.13 0.15 0.18 -0.28 0.24 -0.07 0.00 -0.03 3 1 0.13 -0.15 0.15 -0.22 0.09 -0.18 -0.14 0.14 -0.16 4 1 0.15 -0.15 0.13 -0.08 -0.09 -0.01 -0.11 0.06 -0.04 5 6 -0.15 0.15 0.15 0.06 0.02 -0.04 -0.02 0.04 0.10 6 1 -0.13 0.15 0.15 -0.20 0.07 0.19 -0.23 0.23 0.13 7 1 -0.15 0.15 0.13 -0.11 -0.05 0.06 0.12 -0.17 -0.24 8 1 -0.15 0.13 0.15 0.19 -0.29 -0.24 -0.16 0.08 0.00 9 6 0.15 0.15 -0.15 -0.11 -0.09 0.14 0.06 -0.01 0.02 10 1 0.15 0.13 -0.15 -0.21 -0.20 0.16 0.02 0.13 -0.17 11 1 0.13 0.15 -0.15 -0.05 -0.13 0.03 -0.29 -0.21 0.19 12 1 0.15 0.15 -0.13 0.04 0.00 -0.09 0.05 0.20 -0.18 13 6 -0.15 -0.15 -0.15 -0.10 -0.07 -0.13 -0.04 -0.11 -0.06 14 1 -0.15 -0.15 -0.13 0.08 0.03 0.14 -0.17 -0.03 -0.11 15 1 -0.15 -0.13 -0.15 -0.22 -0.21 -0.15 0.10 0.22 0.14 16 1 -0.13 -0.15 -0.15 -0.07 -0.14 -0.03 -0.21 -0.12 -0.23 17 7 0.00 0.00 0.00 0.11 0.21 -0.02 0.18 -0.09 0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1982 1080.2614 1080.2614 Red. masses -- 2.6875 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4188 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.04 0.00 0.05 0.05 0.05 0.05 0.00 2 1 -0.16 0.12 0.00 0.22 -0.23 0.11 0.11 -0.23 0.22 3 1 -0.16 0.18 -0.04 0.00 -0.11 -0.11 -0.23 0.11 -0.22 4 1 0.21 -0.22 0.30 -0.22 0.11 -0.23 -0.11 -0.11 0.00 5 6 -0.13 0.14 0.11 0.00 0.05 -0.05 -0.05 -0.05 0.00 6 1 -0.02 0.03 0.10 0.00 -0.11 0.11 0.23 -0.11 -0.22 7 1 -0.18 0.17 0.18 -0.22 0.11 0.23 0.11 0.11 0.00 8 1 0.00 -0.03 0.06 0.22 -0.23 -0.11 -0.11 0.23 0.22 9 6 -0.07 -0.12 0.05 0.00 -0.05 -0.05 -0.05 0.05 0.00 10 1 0.13 0.19 -0.08 0.22 0.23 -0.11 -0.11 -0.23 0.22 11 1 -0.07 -0.01 0.15 0.00 0.11 0.11 0.23 0.11 -0.22 12 1 -0.24 -0.15 0.23 -0.22 -0.11 0.23 0.11 -0.11 0.00 13 6 0.10 0.06 0.02 0.00 -0.05 0.05 0.05 -0.05 0.00 14 1 0.15 0.24 0.25 -0.22 -0.11 -0.23 -0.11 0.11 0.00 15 1 -0.02 0.05 0.13 0.22 0.23 0.11 0.11 0.23 0.22 16 1 -0.21 -0.16 -0.09 0.00 0.11 -0.11 -0.23 -0.11 -0.22 17 7 0.10 -0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2614 1187.7224 1187.7224 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 -0.03 -0.07 -0.04 0.06 0.01 -0.05 2 1 -0.11 0.00 0.11 -0.21 0.25 -0.18 -0.09 -0.03 0.13 3 1 -0.23 0.22 -0.11 0.10 0.02 0.18 -0.23 0.22 -0.13 4 1 0.11 -0.22 0.23 0.21 -0.03 0.15 0.09 -0.22 0.20 5 6 0.05 0.00 0.05 0.03 0.07 -0.04 -0.06 -0.01 -0.05 6 1 -0.23 0.22 0.11 -0.10 -0.02 0.18 0.23 -0.22 -0.13 7 1 0.11 -0.22 -0.23 -0.21 0.03 0.15 -0.09 0.22 0.20 8 1 -0.11 0.00 -0.11 0.21 -0.25 -0.18 0.09 0.03 0.13 9 6 -0.05 0.00 -0.05 -0.03 0.07 0.04 0.06 -0.01 0.05 10 1 0.11 0.00 0.11 -0.21 -0.25 0.18 -0.09 0.03 -0.13 11 1 0.23 0.22 -0.11 0.10 -0.02 -0.18 -0.23 -0.22 0.13 12 1 -0.11 -0.22 0.23 0.21 0.03 -0.15 0.09 0.22 -0.20 13 6 -0.05 0.00 0.05 0.03 -0.07 0.04 -0.06 0.01 0.05 14 1 -0.11 -0.22 -0.23 -0.21 -0.03 -0.15 -0.09 -0.22 -0.20 15 1 0.11 0.00 -0.11 0.21 0.25 0.18 0.09 -0.03 -0.13 16 1 0.23 0.22 0.11 -0.10 0.02 -0.18 0.23 0.22 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6966 1305.6966 1305.6966 Red. masses -- 2.0709 2.0709 2.0709 Frc consts -- 2.0802 2.0802 2.0802 IR Inten -- 1.0689 1.0689 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.09 0.04 0.09 0.01 0.06 -0.01 0.04 2 1 0.25 -0.06 -0.14 0.14 -0.23 0.24 0.02 -0.02 0.09 3 1 0.16 -0.29 -0.01 -0.14 0.00 -0.27 -0.13 0.03 -0.11 4 1 -0.16 0.25 -0.23 -0.23 -0.14 -0.04 -0.09 -0.06 -0.06 5 6 -0.04 0.00 0.07 0.04 0.09 -0.01 0.08 -0.02 0.07 6 1 0.05 0.08 -0.10 -0.13 -0.01 0.27 -0.20 0.28 0.04 7 1 0.14 -0.05 -0.14 -0.23 -0.14 0.04 0.11 -0.25 -0.19 8 1 -0.12 0.04 0.02 0.15 -0.24 -0.24 -0.22 0.05 -0.16 9 6 -0.04 0.04 0.08 0.02 0.09 0.01 0.09 -0.03 0.06 10 1 -0.18 -0.13 0.09 -0.19 -0.19 0.09 -0.13 0.08 -0.26 11 1 0.08 -0.11 -0.19 -0.02 -0.12 -0.15 -0.23 -0.24 0.16 12 1 0.22 0.02 -0.17 0.18 0.01 -0.08 -0.02 0.29 -0.16 13 6 -0.06 0.01 0.08 0.02 0.09 -0.02 0.07 -0.04 0.05 14 1 -0.07 -0.27 -0.21 0.19 0.01 0.08 -0.21 0.10 -0.09 15 1 0.18 -0.02 -0.20 -0.19 -0.19 -0.09 0.12 0.15 0.19 16 1 0.18 0.26 0.08 -0.02 -0.12 0.15 -0.16 0.00 -0.24 17 7 0.12 -0.04 -0.19 -0.08 -0.21 0.00 -0.18 0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.8231 1455.8231 1455.8231 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9128 5.9128 5.9128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.01 -0.02 0.02 0.03 -0.02 0.03 2 1 0.17 -0.34 0.16 -0.04 0.13 -0.08 -0.09 0.19 -0.08 3 1 0.34 -0.17 0.15 -0.12 0.04 -0.06 -0.21 0.09 -0.11 4 1 0.15 -0.16 0.33 -0.06 0.08 -0.14 -0.11 0.08 -0.20 5 6 0.01 -0.01 0.00 0.04 -0.05 -0.04 0.03 -0.02 -0.02 6 1 -0.08 0.06 0.03 -0.36 0.17 0.16 -0.19 0.08 0.11 7 1 -0.03 0.02 0.06 -0.16 0.18 0.36 -0.11 0.07 0.19 8 1 -0.06 0.08 0.02 -0.17 0.37 0.18 -0.08 0.17 0.08 9 6 0.02 0.01 -0.01 0.03 0.04 -0.03 -0.04 -0.03 0.04 10 1 -0.07 -0.11 0.03 -0.13 -0.29 0.14 0.13 0.28 -0.13 11 1 -0.11 -0.07 0.05 -0.27 -0.14 0.12 0.29 0.12 -0.15 12 1 -0.05 -0.03 0.09 -0.12 -0.15 0.28 0.15 0.13 -0.29 13 6 -0.04 -0.04 -0.03 0.00 0.01 0.01 -0.03 -0.03 -0.04 14 1 0.13 0.15 0.30 -0.01 -0.04 -0.05 0.14 0.12 0.28 15 1 0.16 0.32 0.15 0.00 -0.05 -0.04 0.12 0.26 0.12 16 1 0.31 0.16 0.13 -0.03 -0.01 -0.02 0.27 0.12 0.14 17 7 -0.02 0.00 -0.04 0.04 -0.01 -0.02 -0.01 -0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7949 1489.7949 1489.7949 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 2 1 -0.06 -0.14 0.18 -0.25 0.00 0.26 -0.19 0.14 0.07 3 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 4 1 0.07 0.19 -0.14 -0.19 -0.06 -0.15 -0.25 -0.25 0.00 5 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 6 1 0.00 0.25 -0.25 0.14 0.07 -0.19 -0.14 0.19 -0.07 7 1 0.07 0.19 0.14 -0.19 -0.07 0.15 0.25 0.25 0.00 8 1 -0.06 -0.14 -0.18 -0.26 0.00 -0.26 0.19 -0.14 0.07 9 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 10 1 -0.07 0.14 -0.19 0.25 0.00 0.25 0.19 0.14 0.07 11 1 0.00 -0.26 -0.26 -0.14 0.06 0.18 -0.14 -0.19 -0.07 12 1 0.06 -0.19 0.15 0.19 -0.07 -0.14 0.25 -0.25 0.00 13 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 14 1 0.06 -0.19 -0.15 0.19 -0.07 0.14 -0.25 0.25 0.00 15 1 -0.07 0.14 0.19 0.25 0.00 -0.25 -0.19 -0.14 0.07 16 1 0.00 -0.26 0.26 -0.14 0.06 -0.18 0.14 0.19 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1350 1504.1350 1509.3400 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5765 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 2 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 3 1 0.13 0.10 0.22 -0.11 0.24 0.14 -0.24 0.11 -0.11 4 1 -0.16 -0.01 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 5 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 6 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 0.24 -0.11 -0.11 7 1 0.16 0.01 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 8 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 9 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 10 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 11 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 -0.24 -0.11 0.11 12 1 -0.16 0.01 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 13 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 14 1 0.16 -0.01 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 15 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 16 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 0.24 0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6151 1534.6151 1534.6151 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1850 53.1850 53.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 2 1 -0.16 -0.14 0.30 0.21 -0.13 -0.09 -0.17 0.12 0.05 3 1 0.08 0.24 0.31 -0.17 0.16 0.00 0.13 -0.13 -0.02 4 1 -0.06 0.15 -0.23 0.24 0.21 0.03 -0.20 -0.17 -0.02 5 6 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 0.01 0.01 6 1 -0.07 -0.02 0.09 -0.08 0.31 -0.24 0.20 -0.01 -0.18 7 1 0.07 0.02 -0.06 0.16 0.29 0.15 -0.26 -0.11 0.16 8 1 0.09 0.01 0.11 0.05 -0.22 -0.16 -0.29 0.05 -0.25 9 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 10 1 0.00 -0.20 0.19 -0.09 -0.09 -0.01 -0.30 -0.06 -0.25 11 1 0.03 0.29 0.26 0.08 0.12 0.04 0.21 0.02 -0.17 12 1 -0.10 0.25 -0.17 -0.12 0.14 -0.02 -0.27 0.12 0.16 13 6 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 14 1 -0.23 0.12 -0.13 -0.04 0.22 0.19 -0.21 0.19 -0.01 15 1 -0.25 -0.05 0.21 0.06 -0.18 -0.23 -0.17 -0.13 0.05 16 1 0.18 0.03 0.14 -0.01 0.27 -0.28 0.14 0.15 -0.03 17 7 0.02 -0.03 -0.04 -0.01 -0.04 0.02 0.05 0.00 0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.3635 3088.3635 3088.3635 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7885 5.7885 5.7885 IR Inten -- 1.0706 1.0706 1.0706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 2 1 0.17 0.18 0.17 0.15 0.16 0.15 -0.17 -0.17 -0.17 3 1 -0.18 -0.17 0.17 -0.16 -0.15 0.15 0.17 0.16 -0.16 4 1 0.17 -0.17 -0.18 0.16 -0.16 -0.17 -0.16 0.16 0.17 5 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 6 1 -0.18 -0.17 -0.17 0.18 0.17 0.17 0.16 0.15 0.15 7 1 0.16 -0.16 0.17 -0.17 0.17 -0.18 -0.15 0.15 -0.16 8 1 0.16 0.17 -0.16 -0.17 -0.18 0.17 -0.16 -0.17 0.16 9 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 1 0.15 -0.16 -0.15 -0.16 0.17 0.16 0.17 -0.18 -0.17 11 1 -0.17 0.16 -0.16 0.17 -0.16 0.16 -0.18 0.17 -0.17 12 1 0.15 0.15 0.16 -0.17 -0.17 -0.18 0.17 0.17 0.18 13 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 14 1 0.16 0.16 -0.17 0.17 0.17 -0.18 0.16 0.16 -0.17 15 1 0.16 -0.17 0.16 0.16 -0.17 0.16 0.17 -0.18 0.17 16 1 -0.18 0.17 0.17 -0.17 0.16 0.16 -0.17 0.16 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5433 3190.3171 3190.3171 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8276 6.6490 6.6490 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.03 0.00 0.03 2 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 -0.01 -0.01 0.00 3 1 0.17 0.16 -0.16 0.00 0.00 0.01 0.21 0.20 -0.19 4 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 5 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 6 1 -0.17 -0.16 -0.16 0.00 0.00 -0.01 0.21 0.21 0.20 7 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 8 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 9 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 10 1 -0.16 0.17 0.16 -0.20 0.21 0.20 0.01 0.00 0.00 11 1 0.17 -0.16 0.16 0.00 -0.01 0.00 -0.21 0.20 -0.19 12 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 13 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 14 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 15 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 0.00 0.01 -0.01 16 1 -0.17 0.16 0.16 0.00 -0.01 0.00 -0.21 0.21 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.3171 3191.1517 3191.1517 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6490 6.6598 6.6598 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.03 0.00 0.03 0.02 0.04 0.02 2 1 -0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 -0.24 -0.23 3 1 -0.21 -0.20 0.21 0.21 0.21 -0.20 -0.12 -0.10 0.11 4 1 0.00 0.01 0.00 0.19 -0.20 -0.21 0.13 -0.12 -0.13 5 6 -0.03 -0.03 0.00 0.03 0.00 0.03 -0.02 -0.04 0.02 6 1 0.21 0.19 0.20 -0.21 -0.21 -0.20 0.12 0.10 0.11 7 1 -0.01 0.00 0.00 -0.19 0.20 -0.21 -0.13 0.12 -0.13 8 1 0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 0.24 -0.23 9 6 -0.03 0.03 0.00 -0.03 0.00 -0.03 0.02 -0.04 -0.02 10 1 0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 0.24 0.23 11 1 0.21 -0.20 0.21 0.21 -0.21 0.20 -0.12 0.10 -0.11 12 1 0.00 0.01 0.00 0.19 0.20 0.21 0.13 0.12 0.13 13 6 0.03 -0.03 0.00 0.03 0.00 -0.03 -0.02 0.04 -0.02 14 1 0.01 0.00 0.00 -0.19 -0.20 0.21 -0.13 -0.12 0.13 15 1 -0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 -0.24 0.23 16 1 -0.21 0.19 0.20 -0.21 0.21 0.20 0.12 -0.10 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.2877 3195.2877 3195.2877 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6697 6.6697 6.6697 IR Inten -- 0.7816 0.7816 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.02 -0.02 -0.04 0.02 0.04 0.02 2 1 -0.11 -0.11 -0.12 0.13 0.13 0.12 -0.23 -0.24 -0.23 3 1 -0.24 -0.23 0.23 -0.11 -0.11 0.10 -0.13 -0.12 0.13 4 1 -0.13 0.13 0.13 -0.22 0.22 0.24 0.12 -0.11 -0.12 5 6 0.04 0.02 0.02 -0.02 0.02 -0.04 0.02 0.04 -0.02 6 1 -0.23 -0.22 -0.22 0.13 0.13 0.13 -0.12 -0.11 -0.12 7 1 -0.10 0.11 -0.11 0.23 -0.23 0.24 0.12 -0.11 0.12 8 1 -0.12 -0.13 0.13 -0.12 -0.12 0.11 -0.23 -0.24 0.23 9 6 0.04 -0.02 0.02 -0.02 -0.02 -0.04 -0.02 0.04 0.02 10 1 -0.12 0.13 0.13 -0.12 0.12 0.11 0.23 -0.24 -0.23 11 1 -0.24 0.22 -0.22 0.13 -0.13 0.12 0.12 -0.11 0.12 12 1 -0.10 -0.11 -0.11 0.23 0.23 0.25 -0.12 -0.11 -0.12 13 6 0.04 -0.02 -0.02 0.02 0.02 -0.04 -0.02 0.04 -0.02 14 1 -0.12 -0.13 0.13 -0.22 -0.22 0.23 -0.13 -0.12 0.13 15 1 -0.11 0.12 -0.12 0.13 -0.13 0.12 0.23 -0.24 0.23 16 1 -0.25 0.23 0.23 -0.11 0.11 0.10 0.12 -0.11 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84685 390.84685 390.84685 X 0.44634 0.87163 0.20261 Y -0.09235 -0.18034 0.97926 Z 0.89009 -0.45579 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61752 4.61752 4.61752 Zero-point vibrational energy 431980.0 (Joules/Mol) 103.24571 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.80 454.63 454.63 454.63 522.87 (Kelvin) 522.87 658.50 658.50 658.50 1058.83 1357.05 1357.05 1357.05 1554.25 1554.25 1554.25 1708.87 1708.87 1878.60 1878.60 1878.60 2094.60 2094.60 2094.60 2143.48 2143.48 2143.48 2164.11 2164.11 2171.60 2207.97 2207.97 2207.97 4443.46 4443.46 4443.46 4453.79 4590.15 4590.15 4590.15 4591.35 4591.35 4597.30 4597.30 4597.30 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171013 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.138163 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010314 Sum of electronic and thermal Enthalpies= -214.009370 Sum of electronic and thermal Free Energies= -214.043164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.596 71.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.535 18.634 11.645 Vibration 1 0.646 1.816 1.986 Vibration 2 0.703 1.643 1.331 Vibration 3 0.703 1.643 1.331 Vibration 4 0.703 1.643 1.331 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281519D-63 -63.550492 -146.330415 Total V=0 0.134601D+13 12.129047 27.928162 Vib (Bot) 0.154055D-74 -74.812323 -172.261739 Vib (Bot) 1 0.913997D+00 -0.039055 -0.089928 Vib (Bot) 2 0.596333D+00 -0.224511 -0.516955 Vib (Bot) 3 0.596333D+00 -0.224511 -0.516956 Vib (Bot) 4 0.596333D+00 -0.224511 -0.516956 Vib (Bot) 5 0.503208D+00 -0.298253 -0.686752 Vib (Bot) 6 0.503208D+00 -0.298253 -0.686752 Vib (Bot) 7 0.372345D+00 -0.429054 -0.987934 Vib (Bot) 8 0.372345D+00 -0.429054 -0.987934 Vib (Bot) 9 0.372345D+00 -0.429054 -0.987934 Vib (V=0) 0.736573D+01 0.867216 1.996838 Vib (V=0) 1 0.154182D+01 0.188034 0.432964 Vib (V=0) 2 0.127821D+01 0.106603 0.245462 Vib (V=0) 3 0.127821D+01 0.106603 0.245462 Vib (V=0) 4 0.127821D+01 0.106603 0.245462 Vib (V=0) 5 0.120938D+01 0.082562 0.190107 Vib (V=0) 6 0.120938D+01 0.082562 0.190107 Vib (V=0) 7 0.112341D+01 0.050539 0.116369 Vib (V=0) 8 0.112341D+01 0.050539 0.116369 Vib (V=0) 9 0.112341D+01 0.050539 0.116369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728912D+04 3.862675 8.894138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000024907 2 1 0.000052304 0.000030197 0.000040728 3 1 -0.000052304 0.000030197 0.000040728 4 1 0.000000000 -0.000060395 0.000040728 5 6 0.000000000 0.000023483 0.000008302 6 1 0.000052304 -0.000028333 -0.000042047 7 1 0.000000000 -0.000058531 0.000043365 8 1 -0.000052304 -0.000028333 -0.000042047 9 6 0.000020337 -0.000011741 0.000008302 10 1 -0.000050689 -0.000031130 -0.000042047 11 1 -0.000050689 0.000029265 0.000043365 12 1 0.000001614 0.000059463 -0.000042047 13 6 -0.000020337 -0.000011741 0.000008302 14 1 -0.000001614 0.000059463 -0.000042047 15 1 0.000050689 0.000029265 0.000043365 16 1 0.000050689 -0.000031130 -0.000042047 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060395 RMS 0.000036017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42324 0.42324 0.42324 0.61519 0.66966 Eigenvalues --- 0.66966 0.66966 0.77947 0.77947 0.77947 Eigenvalues --- 0.90670 0.90670 0.90670 0.94145 0.94145 Angle between quadratic step and forces= 37.21 degrees. ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.20D-15 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85237 -0.00002 0.00000 0.00016 0.00016 2.85253 X2 -1.68801 0.00005 0.00000 0.00029 0.00029 -1.68772 Y2 -0.97457 0.00003 0.00000 0.00017 0.00017 -0.97441 Z2 3.51937 0.00004 0.00000 0.00078 0.00078 3.52015 X3 1.68801 -0.00005 0.00000 -0.00029 -0.00029 1.68772 Y3 -0.97457 0.00003 0.00000 0.00017 0.00017 -0.97441 Z3 3.51937 0.00004 0.00000 0.00078 0.00078 3.52015 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94914 -0.00006 0.00000 -0.00033 -0.00033 1.94881 Z4 3.51937 0.00004 0.00000 0.00078 0.00078 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68924 0.00002 0.00000 -0.00015 -0.00015 -2.68939 Z5 -0.95079 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X6 -1.68801 0.00005 0.00000 0.00029 0.00029 -1.68772 Y6 -3.64295 -0.00003 0.00000 -0.00068 -0.00068 -3.64364 Z6 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66838 -0.00006 0.00000 -0.00085 -0.00085 -2.66923 Z7 -3.01079 0.00004 0.00000 0.00005 0.00005 -3.01074 X8 1.68801 -0.00005 0.00000 -0.00029 -0.00029 1.68772 Y8 -3.64295 -0.00003 0.00000 -0.00068 -0.00068 -3.64364 Z8 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X9 -2.32895 0.00002 0.00000 -0.00013 -0.00013 -2.32908 Y9 1.34462 -0.00001 0.00000 0.00007 0.00007 1.34469 Z9 -0.95079 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X10 -2.31088 -0.00005 0.00000 -0.00073 -0.00073 -2.31162 Y10 3.28333 -0.00003 0.00000 0.00009 0.00009 3.28343 Z10 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X11 -2.31088 -0.00005 0.00000 -0.00073 -0.00073 -2.31162 Y11 1.33419 0.00003 0.00000 0.00042 0.00042 1.33461 Z11 -3.01079 0.00004 0.00000 0.00005 0.00005 -3.01074 X12 -3.99889 0.00000 0.00000 -0.00045 -0.00045 -3.99934 Y12 0.35962 0.00006 0.00000 0.00059 0.00059 0.36021 Z12 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X13 2.32895 -0.00002 0.00000 0.00013 0.00013 2.32908 Y13 1.34462 -0.00001 0.00000 0.00007 0.00007 1.34469 Z13 -0.95079 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X14 3.99889 0.00000 0.00000 0.00045 0.00045 3.99934 Y14 0.35962 0.00006 0.00000 0.00059 0.00059 0.36021 Z14 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X15 2.31088 0.00005 0.00000 0.00073 0.00073 2.31162 Y15 1.33419 0.00003 0.00000 0.00042 0.00042 1.33461 Z15 -3.01079 0.00004 0.00000 0.00005 0.00005 -3.01074 X16 2.31088 0.00005 0.00000 0.00073 0.00073 2.31162 Y16 3.28333 -0.00003 0.00000 0.00009 0.00009 3.28343 Z16 -0.25429 -0.00004 0.00000 -0.00042 -0.00042 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-3.032805D-07 Optimization completed. -- Stationary point found. 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IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:51:08 2019.