Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. 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 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\mini project\YH17_N_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; ----------- yh17_n_freq ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87154 0.87154 0.87154 H 1.49642 1.49642 0.23308 H 0.23308 1.49642 1.49642 H 1.49642 0.23308 1.49642 C -0.87154 -0.87154 0.87154 H -1.49642 -0.23308 1.49642 H -1.49642 -1.49642 0.23308 H -0.23308 -1.49642 1.49642 C 0.87154 -0.87154 -0.87154 H 0.23308 -1.49642 -1.49642 H 1.49642 -0.23308 -1.49642 H 1.49642 -1.49642 -0.23308 C -0.87154 0.87154 -0.87154 H -0.23308 1.49642 -1.49642 H -1.49642 0.23308 -1.49642 H -1.49642 1.49642 -0.23308 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 0.871542 0.871542 0.871542 2 1 0 1.496416 1.496416 0.233083 3 1 0 0.233083 1.496416 1.496416 4 1 0 1.496416 0.233083 1.496416 5 6 0 -0.871542 -0.871542 0.871542 6 1 0 -1.496416 -0.233083 1.496416 7 1 0 -1.496416 -1.496416 0.233083 8 1 0 -0.233083 -1.496416 1.496416 9 6 0 0.871542 -0.871542 -0.871542 10 1 0 0.233083 -1.496416 -1.496416 11 1 0 1.496416 -0.233083 -1.496416 12 1 0 1.496416 -1.496416 -0.233083 13 6 0 -0.871542 0.871542 -0.871542 14 1 0 -0.233083 1.496416 -1.496416 15 1 0 -1.496416 0.233083 -1.496416 16 1 0 -1.496416 1.496416 -0.233083 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090213 0.000000 3 H 1.090213 1.786623 0.000000 4 H 1.090213 1.786623 1.786623 0.000000 5 C 2.465093 3.409117 2.686613 2.686613 0.000000 6 H 2.686613 3.680247 2.445881 3.028920 1.090213 7 H 3.409117 4.232504 3.680247 3.680247 1.090213 8 H 2.686613 3.680247 3.028920 2.445881 1.090213 9 C 2.465093 2.686613 3.409117 2.686613 2.465093 10 H 3.409117 3.680247 4.232504 3.680247 2.686613 11 H 2.686613 2.445881 3.680247 3.028920 3.409117 12 H 2.686613 3.028920 3.680247 2.445881 2.686613 13 C 2.465093 2.686613 2.686613 3.409117 2.465093 14 H 2.686613 2.445881 3.028920 3.680247 3.409117 15 H 3.409117 3.680247 3.680247 4.232504 2.686613 16 H 2.686613 3.028920 2.445881 3.680247 2.686613 17 N 1.509555 2.129049 2.129049 2.129049 1.509555 6 7 8 9 10 6 H 0.000000 7 H 1.786623 0.000000 8 H 1.786623 1.786623 0.000000 9 C 3.409117 2.686613 2.686613 0.000000 10 H 3.680247 2.445881 3.028920 1.090213 0.000000 11 H 4.232504 3.680247 3.680247 1.090213 1.786623 12 H 3.680247 3.028920 2.445881 1.090213 1.786623 13 C 2.686613 2.686613 3.409117 2.465093 2.686613 14 H 3.680247 3.680247 4.232504 2.686613 3.028920 15 H 3.028920 2.445881 3.680247 2.686613 2.445881 16 H 2.445881 3.028920 3.680247 3.409117 3.680247 17 N 2.129049 2.129049 2.129049 1.509555 2.129049 11 12 13 14 15 11 H 0.000000 12 H 1.786623 0.000000 13 C 2.686613 3.409117 0.000000 14 H 2.445881 3.680247 1.090213 0.000000 15 H 3.028920 3.680247 1.090213 1.786623 0.000000 16 H 3.680247 4.232504 1.090213 1.786623 1.786623 17 N 2.129049 2.129049 1.509555 2.129049 2.129049 16 17 16 H 0.000000 17 N 2.129049 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 0.871542 0.871542 0.871542 2 1 0 1.496416 1.496416 0.233083 3 1 0 0.233083 1.496416 1.496416 4 1 0 1.496416 0.233083 1.496416 5 6 0 -0.871542 -0.871542 0.871542 6 1 0 -1.496416 -0.233083 1.496416 7 1 0 -1.496416 -1.496416 0.233083 8 1 0 -0.233083 -1.496416 1.496416 9 6 0 0.871542 -0.871542 -0.871542 10 1 0 0.233083 -1.496416 -1.496416 11 1 0 1.496416 -0.233083 -1.496416 12 1 0 1.496416 -1.496416 -0.233083 13 6 0 -0.871542 0.871542 -0.871542 14 1 0 -0.233083 1.496416 -1.496416 15 1 0 -1.496416 0.233083 -1.496416 16 1 0 -1.496416 1.496416 -0.233083 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167350 4.6167350 4.6167350 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 213.0749646636 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) = -214.181326622 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= 2.93D-04 4.31D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-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 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.44D-14 4.22D-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 -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19637 -0.92551 -0.92551 -0.92551 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13307 -0.06868 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02635 -0.02635 -0.02635 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00430 -0.00430 -0.00430 0.03885 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29159 0.29159 0.29159 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37121 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54818 0.54818 0.54818 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67954 Alpha virt. eigenvalues -- 0.72994 0.73115 0.73115 0.73115 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77912 0.77912 0.77912 1.03592 Alpha virt. eigenvalues -- 1.03592 1.27486 1.27486 1.27486 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58804 1.61868 1.61868 Alpha virt. eigenvalues -- 1.61868 1.63900 1.63900 1.69262 1.69262 Alpha virt. eigenvalues -- 1.69262 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86842 1.86842 1.86842 1.90595 1.91313 Alpha virt. eigenvalues -- 1.91313 1.91313 1.92352 1.92352 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21817 2.21817 2.21817 Alpha virt. eigenvalues -- 2.40711 2.40711 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47224 2.47830 2.47830 2.47830 2.66398 Alpha virt. eigenvalues -- 2.66398 2.66398 2.71250 2.71250 2.75256 Alpha virt. eigenvalues -- 2.75256 2.75256 2.95969 3.03749 3.03749 Alpha virt. eigenvalues -- 3.03749 3.20516 3.20516 3.20516 3.23315 Alpha virt. eigenvalues -- 3.23315 3.23315 3.32435 3.32435 3.96293 Alpha virt. eigenvalues -- 4.31119 4.33167 4.33167 4.33167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 1 1 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 25 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 30 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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3PZ -0.27543 -0.20938 -0.22310 0.02413 -0.31936 116 16 H 1S 0.22525 -0.22525 0.36249 -0.35572 0.16189 117 2S 0.14621 -0.14621 0.22208 -0.30556 0.13906 118 3PX 0.20938 -0.22310 0.27543 -0.28864 0.13879 119 3PY -0.22310 0.20938 -0.27543 0.29424 -0.12648 120 3PZ -0.19121 0.19121 -0.26638 0.31447 -0.14311 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 0.02407 0.00000 0.00000 0.00000 124 2PY 0.02407 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02407 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.51081 0.00000 0.00000 0.00000 128 3PY -0.51081 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51081 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.15040 0.10740 131 4YY 0.00000 0.00000 0.00000 0.01781 -0.18395 132 4ZZ 0.00000 0.00000 0.00000 -0.16821 0.07655 133 4XY 0.00000 0.00000 -0.27762 0.00000 0.00000 134 4XZ -0.27762 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 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0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 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 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 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 0.21392 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 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 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 0.00000 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 -0.00465 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 111 112 113 114 115 111 15 H 1S 0.21392 112 2S 0.09195 0.10133 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 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 -0.00465 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 0.21392 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 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 -0.00465 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 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53108 124 2PY 0.00000 0.00000 0.00000 0.53108 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53108 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 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 0.64212 127 3PX 0.00000 0.18066 128 3PY 0.00000 0.00000 0.18066 129 3PZ 0.00000 0.00000 0.00000 0.18066 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 0.69690 4 2PY 0.69690 5 2PZ 0.69690 6 3S 0.60783 7 3PX 0.27020 8 3PY 0.27020 9 3PZ 0.27020 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52574 17 2S 0.28074 18 3PX 0.00420 19 3PY 0.00420 20 3PZ 0.00345 21 3 H 1S 0.52574 22 2S 0.28074 23 3PX 0.00345 24 3PY 0.00420 25 3PZ 0.00420 26 4 H 1S 0.52574 27 2S 0.28074 28 3PX 0.00420 29 3PY 0.00345 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69690 34 2PY 0.69690 35 2PZ 0.69690 36 3S 0.60783 37 3PX 0.27020 38 3PY 0.27020 39 3PZ 0.27020 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52574 47 2S 0.28074 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52574 52 2S 0.28074 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52574 57 2S 0.28074 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69690 64 2PY 0.69690 65 2PZ 0.69690 66 3S 0.60783 67 3PX 0.27020 68 3PY 0.27020 69 3PZ 0.27020 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52574 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52574 82 2S 0.28074 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52574 87 2S 0.28074 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69690 94 2PY 0.69690 95 2PZ 0.69690 96 3S 0.60783 97 3PX 0.27020 98 3PY 0.27020 99 3PZ 0.27020 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52574 107 2S 0.28074 108 3PX 0.00345 109 3PY 0.00420 110 3PZ 0.00420 111 15 H 1S 0.52574 112 2S 0.28074 113 3PX 0.00420 114 3PY 0.00345 115 3PZ 0.00420 116 16 H 1S 0.52574 117 2S 0.28074 118 3PX 0.00420 119 3PY 0.00420 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88677 127 3PX 0.41443 128 3PY 0.41443 129 3PZ 0.41443 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 4.928658 0.390108 0.390108 0.390108 -0.045882 -0.002988 2 H 0.390108 0.499874 -0.023035 -0.023035 0.003860 0.000011 3 H 0.390108 -0.023035 0.499874 -0.023035 -0.002988 0.003155 4 H 0.390108 -0.023035 -0.023035 0.499874 -0.002988 -0.000389 5 C -0.045882 0.003860 -0.002988 -0.002988 4.928658 0.390108 6 H -0.002988 0.000011 0.003155 -0.000389 0.390108 0.499874 7 H 0.003860 -0.000192 0.000011 0.000011 0.390108 -0.023035 8 H -0.002988 0.000011 -0.000389 0.003155 0.390108 -0.023035 9 C -0.045882 -0.002988 0.003860 -0.002988 -0.045882 0.003860 10 H 0.003860 0.000011 -0.000192 0.000011 -0.002988 0.000011 11 H -0.002988 0.003155 0.000011 -0.000389 0.003860 -0.000192 12 H -0.002988 -0.000389 0.000011 0.003155 -0.002988 0.000011 13 C -0.045882 -0.002988 -0.002988 0.003860 -0.045882 -0.002988 14 H -0.002988 0.003155 -0.000389 0.000011 0.003860 0.000011 15 H 0.003860 0.000011 0.000011 -0.000192 -0.002988 -0.000389 16 H -0.002988 -0.000389 0.003155 0.000011 -0.002988 0.003155 17 N 0.240628 -0.028832 -0.028832 -0.028832 0.240628 -0.028832 7 8 9 10 11 12 1 C 0.003860 -0.002988 -0.045882 0.003860 -0.002988 -0.002988 2 H -0.000192 0.000011 -0.002988 0.000011 0.003155 -0.000389 3 H 0.000011 -0.000389 0.003860 -0.000192 0.000011 0.000011 4 H 0.000011 0.003155 -0.002988 0.000011 -0.000389 0.003155 5 C 0.390108 0.390108 -0.045882 -0.002988 0.003860 -0.002988 6 H -0.023035 -0.023035 0.003860 0.000011 -0.000192 0.000011 7 H 0.499874 -0.023035 -0.002988 0.003155 0.000011 -0.000389 8 H -0.023035 0.499874 -0.002988 -0.000389 0.000011 0.003155 9 C -0.002988 -0.002988 4.928658 0.390108 0.390108 0.390108 10 H 0.003155 -0.000389 0.390108 0.499874 -0.023035 -0.023035 11 H 0.000011 0.000011 0.390108 -0.023035 0.499874 -0.023035 12 H -0.000389 0.003155 0.390108 -0.023035 -0.023035 0.499874 13 C -0.002988 0.003860 -0.045882 -0.002988 -0.002988 0.003860 14 H 0.000011 -0.000192 -0.002988 -0.000389 0.003155 0.000011 15 H 0.003155 0.000011 -0.002988 0.003155 -0.000389 0.000011 16 H -0.000389 0.000011 0.003860 0.000011 0.000011 -0.000192 17 N -0.028832 -0.028832 0.240628 -0.028832 -0.028832 -0.028832 13 14 15 16 17 1 C -0.045882 -0.002988 0.003860 -0.002988 0.240628 2 H -0.002988 0.003155 0.000011 -0.000389 -0.028832 3 H -0.002988 -0.000389 0.000011 0.003155 -0.028832 4 H 0.003860 0.000011 -0.000192 0.000011 -0.028832 5 C -0.045882 0.003860 -0.002988 -0.002988 0.240628 6 H -0.002988 0.000011 -0.000389 0.003155 -0.028832 7 H -0.002988 0.000011 0.003155 -0.000389 -0.028832 8 H 0.003860 -0.000192 0.000011 0.000011 -0.028832 9 C -0.045882 -0.002988 -0.002988 0.003860 0.240628 10 H -0.002988 -0.000389 0.003155 0.000011 -0.028832 11 H -0.002988 0.003155 -0.000389 0.000011 -0.028832 12 H 0.003860 0.000011 0.000011 -0.000192 -0.028832 13 C 4.928658 0.390108 0.390108 0.390108 0.240628 14 H 0.390108 0.499874 -0.023035 -0.023035 -0.028832 15 H 0.390108 -0.023035 0.499874 -0.023035 -0.028832 16 H 0.390108 -0.023035 -0.023035 0.499874 -0.028832 17 N 0.240628 -0.028832 -0.028832 -0.028832 6.780840 Mulliken charges: 1 1 C -0.195619 2 H 0.181654 3 H 0.181654 4 H 0.181654 5 C -0.195619 6 H 0.181654 7 H 0.181654 8 H 0.181654 9 C -0.195619 10 H 0.181654 11 H 0.181654 12 H 0.181654 13 C -0.195619 14 H 0.181654 15 H 0.181654 16 H 0.181654 17 N -0.397370 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349343 5 C 0.349343 9 C 0.349343 13 C 0.349343 17 N -0.397370 APT charges: 1 1 C 0.190564 2 H 0.049946 3 H 0.049946 4 H 0.049946 5 C 0.190564 6 H 0.049946 7 H 0.049946 8 H 0.049946 9 C 0.190564 10 H 0.049946 11 H 0.049946 12 H 0.049946 13 C 0.190564 14 H 0.049946 15 H 0.049946 16 H 0.049946 17 N -0.361605 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340401 5 C 0.340401 9 C 0.340401 13 C 0.340401 17 N -0.361605 Electronic spatial extent (au): = 447.1744 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= -25.8368 YY= -25.8368 ZZ= -25.8368 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= 0.9863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1139 YYYY= -181.1139 ZZZZ= -181.1139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9882 XXZZ= -53.9882 YYZZ= -53.9882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130749646636D+02 E-N=-9.116096291816D+02 KE= 2.120100795418D+02 Symmetry A KE= 8.621732612738D+01 Symmetry B1 KE= 4.193091780482D+01 Symmetry B2 KE= 4.193091780482D+01 Symmetry B3 KE= 4.193091780482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648797 21.960542 2 (T2)--O -10.414373 15.884886 3 (T2)--O -10.414373 15.884886 4 (T2)--O -10.414373 15.884886 5 (A1)--O -10.414354 15.880956 6 (A1)--O -1.196367 1.779343 7 (T2)--O -0.925515 1.425001 8 (T2)--O -0.925515 1.425001 9 (T2)--O -0.925515 1.425001 10 (A1)--O -0.807444 1.477533 11 (T2)--O -0.698925 1.209676 12 (T2)--O -0.698925 1.209676 13 (T2)--O -0.698925 1.209676 14 (E)--O -0.622450 1.005145 15 (E)--O -0.622450 1.005145 16 (T1)--O -0.580336 1.123449 17 (T1)--O -0.580336 1.123449 18 (T1)--O -0.580336 1.123449 19 (T2)--O -0.579319 1.322446 20 (T2)--O -0.579319 1.322446 21 (T2)--O -0.579319 1.322446 22 (A1)--V -0.133070 1.098061 23 (A1)--V -0.068675 1.893797 24 (T2)--V -0.066638 1.237547 25 (T2)--V -0.066638 1.237547 26 (T2)--V -0.066638 1.237547 27 (T2)--V -0.026345 1.422778 28 (T2)--V -0.026345 1.422778 29 (T2)--V -0.026345 1.422778 30 (E)--V -0.011637 0.925496 31 (E)--V -0.011637 0.925496 32 (T2)--V -0.004295 1.250497 33 (T2)--V -0.004295 1.250497 34 (T2)--V -0.004295 1.250497 35 (T1)--V 0.038853 1.082445 36 (T1)--V 0.038853 1.082445 37 (T1)--V 0.038853 1.082445 38 (T2)--V 0.291591 1.860457 39 (T2)--V 0.291591 1.860457 40 (T2)--V 0.291591 1.860457 41 (E)--V 0.296757 1.612361 42 (E)--V 0.296757 1.612361 43 (A1)--V 0.371210 2.561695 44 (T2)--V 0.448408 1.799660 45 (T2)--V 0.448408 1.799660 46 (T2)--V 0.448408 1.799660 47 (T2)--V 0.548181 2.690206 48 (T2)--V 0.548181 2.690206 49 (T2)--V 0.548181 2.690206 50 (T1)--V 0.624799 2.184610 51 (T1)--V 0.624799 2.184610 52 (T1)--V 0.624799 2.184610 53 (T1)--V 0.678506 2.038918 54 (T1)--V 0.678506 2.038918 55 (T1)--V 0.678506 2.038918 56 (A1)--V 0.679540 2.464610 57 (A1)--V 0.729938 2.008814 58 (T2)--V 0.731146 2.542624 59 (T2)--V 0.731146 2.542624 60 (T2)--V 0.731146 2.542624 61 (E)--V 0.738234 2.409651 62 (E)--V 0.738234 2.409651 63 (T2)--V 0.779124 2.514914 64 (T2)--V 0.779124 2.514914 65 (T2)--V 0.779124 2.514914 66 (E)--V 1.035915 2.366752 67 (E)--V 1.035915 2.366752 68 (T2)--V 1.274861 2.475757 69 (T2)--V 1.274861 2.475757 70 (T2)--V 1.274861 2.475757 71 (T1)--V 1.302829 2.559873 72 (T1)--V 1.302829 2.559873 73 (T1)--V 1.302829 2.559873 74 (A1)--V 1.588044 3.270620 75 (T2)--V 1.618684 3.118549 76 (T2)--V 1.618684 3.118549 77 (T2)--V 1.618684 3.118549 78 (E)--V 1.639004 2.948426 79 (E)--V 1.639004 2.948426 80 (T2)--V 1.692619 3.372225 81 (T2)--V 1.692619 3.372225 82 (T2)--V 1.692619 3.372225 83 (T1)--V 1.822241 2.892494 84 (T1)--V 1.822241 2.892494 85 (T1)--V 1.822241 2.892494 86 (A2)--V 1.836581 2.834217 87 (T2)--V 1.868423 3.234523 88 (T2)--V 1.868423 3.234523 89 (T2)--V 1.868423 3.234523 90 (A1)--V 1.905949 3.698293 91 (T1)--V 1.913129 3.202396 92 (T1)--V 1.913129 3.202396 93 (T1)--V 1.913129 3.202396 94 (E)--V 1.923520 3.138690 95 (E)--V 1.923520 3.138690 96 (T2)--V 2.104974 3.465400 97 (T2)--V 2.104974 3.465400 98 (T2)--V 2.104974 3.465400 99 (T1)--V 2.218168 3.347234 100 (T1)--V 2.218168 3.347234 101 (T1)--V 2.218168 3.347234 102 (E)--V 2.407105 3.679506 103 (E)--V 2.407105 3.679506 104 (T2)--V 2.441364 3.627652 105 (T2)--V 2.441364 3.627652 106 (T2)--V 2.441364 3.627652 107 (A1)--V 2.472242 3.568488 108 (T2)--V 2.478301 3.769198 109 (T2)--V 2.478301 3.769198 110 (T2)--V 2.478301 3.769198 111 (T1)--V 2.663983 3.788328 112 (T1)--V 2.663983 3.788328 113 (T1)--V 2.663983 3.788328 114 (E)--V 2.712496 4.020323 115 (E)--V 2.712496 4.020323 116 (T2)--V 2.752564 4.201452 117 (T2)--V 2.752564 4.201452 118 (T2)--V 2.752564 4.201452 119 (A1)--V 2.959685 4.909382 120 (T2)--V 3.037494 4.951081 121 (T2)--V 3.037494 4.951081 122 (T2)--V 3.037494 4.951081 123 (T1)--V 3.205163 5.056361 124 (T1)--V 3.205163 5.056361 125 (T1)--V 3.205163 5.056361 126 (T2)--V 3.233152 5.098757 127 (T2)--V 3.233152 5.098757 128 (T2)--V 3.233152 5.098757 129 (E)--V 3.324345 5.146866 130 (E)--V 3.324345 5.146866 131 (A1)--V 3.962928 10.540575 132 (A1)--V 4.311189 10.095524 133 (T2)--V 4.331671 10.115346 134 (T2)--V 4.331671 10.115346 135 (T2)--V 4.331671 10.115346 Total kinetic energy from orbitals= 2.120100795418D+02 Exact polarizability: 47.622 0.000 47.622 0.000 0.000 47.622 Approx polarizability: 63.549 0.000 63.549 0.000 0.000 63.549 ******************************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: yh17_n_freq 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 -10.29170 2 C 1 S Val( 2S) 1.11524 -0.47643 3 C 1 S Ryd( 3S) 0.00132 1.10830 4 C 1 S Ryd( 4S) 0.00001 4.13160 5 C 1 px Val( 2p) 1.11808 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11808 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11808 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26497 12 C 1 dxz Ryd( 3d) 0.00114 2.26497 13 C 1 dyz Ryd( 3d) 0.00114 2.26497 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85415 15 C 1 dz2 Ryd( 3d) 0.00017 1.85415 16 H 2 S Val( 1S) 0.72992 -0.09195 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37451 19 H 2 py Ryd( 2p) 0.00019 2.37451 20 H 2 pz Ryd( 2p) 0.00012 2.35333 21 H 3 S Val( 1S) 0.72992 -0.09195 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00012 2.35333 24 H 3 py Ryd( 2p) 0.00019 2.37451 25 H 3 pz Ryd( 2p) 0.00019 2.37451 26 H 4 S Val( 1S) 0.72992 -0.09195 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37451 29 H 4 py Ryd( 2p) 0.00012 2.35333 30 H 4 pz Ryd( 2p) 0.00019 2.37451 31 C 5 S Cor( 1S) 1.99947 -10.29170 32 C 5 S Val( 2S) 1.11524 -0.47643 33 C 5 S Ryd( 3S) 0.00132 1.10830 34 C 5 S Ryd( 4S) 0.00001 4.13160 35 C 5 px Val( 2p) 1.11808 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11808 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11808 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26497 42 C 5 dxz Ryd( 3d) 0.00114 2.26497 43 C 5 dyz Ryd( 3d) 0.00114 2.26497 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85415 45 C 5 dz2 Ryd( 3d) 0.00017 1.85415 46 H 6 S Val( 1S) 0.72992 -0.09195 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37451 49 H 6 py Ryd( 2p) 0.00012 2.35333 50 H 6 pz Ryd( 2p) 0.00019 2.37451 51 H 7 S Val( 1S) 0.72992 -0.09195 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37451 54 H 7 py Ryd( 2p) 0.00019 2.37451 55 H 7 pz Ryd( 2p) 0.00012 2.35333 56 H 8 S Val( 1S) 0.72992 -0.09195 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35333 59 H 8 py Ryd( 2p) 0.00019 2.37451 60 H 8 pz Ryd( 2p) 0.00019 2.37451 61 C 9 S Cor( 1S) 1.99947 -10.29170 62 C 9 S Val( 2S) 1.11524 -0.47643 63 C 9 S Ryd( 3S) 0.00132 1.10830 64 C 9 S Ryd( 4S) 0.00001 4.13160 65 C 9 px Val( 2p) 1.11808 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11808 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11808 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26497 72 C 9 dxz Ryd( 3d) 0.00114 2.26497 73 C 9 dyz Ryd( 3d) 0.00114 2.26497 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85415 75 C 9 dz2 Ryd( 3d) 0.00017 1.85415 76 H 10 S Val( 1S) 0.72992 -0.09195 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35333 79 H 10 py Ryd( 2p) 0.00019 2.37451 80 H 10 pz Ryd( 2p) 0.00019 2.37451 81 H 11 S Val( 1S) 0.72992 -0.09195 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37451 84 H 11 py Ryd( 2p) 0.00012 2.35333 85 H 11 pz Ryd( 2p) 0.00019 2.37451 86 H 12 S Val( 1S) 0.72992 -0.09195 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37451 89 H 12 py Ryd( 2p) 0.00019 2.37451 90 H 12 pz Ryd( 2p) 0.00012 2.35333 91 C 13 S Cor( 1S) 1.99947 -10.29170 92 C 13 S Val( 2S) 1.11524 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10830 94 C 13 S Ryd( 4S) 0.00001 4.13160 95 C 13 px Val( 2p) 1.11808 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11808 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11808 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26497 102 C 13 dxz Ryd( 3d) 0.00114 2.26497 103 C 13 dyz Ryd( 3d) 0.00114 2.26497 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85415 105 C 13 dz2 Ryd( 3d) 0.00017 1.85415 106 H 14 S Val( 1S) 0.72992 -0.09195 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35333 109 H 14 py Ryd( 2p) 0.00019 2.37451 110 H 14 pz Ryd( 2p) 0.00019 2.37451 111 H 15 S Val( 1S) 0.72992 -0.09195 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37451 114 H 15 py Ryd( 2p) 0.00012 2.35333 115 H 15 pz Ryd( 2p) 0.00019 2.37451 116 H 16 S Val( 1S) 0.72992 -0.09195 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37451 119 H 16 py Ryd( 2p) 0.00019 2.37451 120 H 16 pz Ryd( 2p) 0.00012 2.35333 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25389 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57244 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34530 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77514 127 N 17 py Val( 2p) 1.34530 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77514 129 N 17 pz Val( 2p) 1.34530 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77514 131 N 17 dxy Ryd( 3d) 0.00106 2.14115 132 N 17 dxz Ryd( 3d) 0.00106 2.14115 133 N 17 dyz Ryd( 3d) 0.00106 2.14115 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71268 135 N 17 dz2 Ryd( 3d) 0.00070 1.71268 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46949 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 4.46949 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 4.46949 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 4.46949 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 -0.29520 1.99950 5.28979 0.00591 7.29520 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92410 ( 99.8193% of 42) Natural Rydberg Basis 0.07590 ( 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 41.82969 0.17031 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83234 ( 99.476% of 32) ================== ============================ Total Lewis 41.82969 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04319 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17031 ( 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 0.4843 0.0069 0.4843 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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 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 0.4843 0.0069 0.4843 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 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 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 0.4843 0.0069 -0.4843 -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. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 0.4843 0.0069 0.5152 -0.0246 0.4843 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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.1956 -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 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -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( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.45( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.57( 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%)d26.89( 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 0.0294 -0.0202 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 -0.0202 0.0294 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 -0.1956 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 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 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( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.45( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.57( 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%)d26.89( 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 -0.0294 0.0202 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 0.0202 -0.0294 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 -0.1956 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 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -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( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.45( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.57( 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%)d26.89( 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 -0.0202 -0.0294 -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 0.0294 0.0202 -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 0.1956 -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 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 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( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.45( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.57( 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%)d26.89( 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 0.0202 0.0294 -0.0294 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 -0.0294 0.0294 0.0202 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( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2379 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) 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 -0.4843 -0.0069 0.4843 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. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 /127. BD*( 1) C 5 - 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 /135. BD*( 1) C 13 - 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 /128. BD*( 1) C 9 - H 10 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - 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 /120. BD*( 1) C 1 - H 2 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 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 /124. BD*( 1) C 5 - H 6 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - 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 /131. BD*( 1) C 9 - 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 /122. BD*( 1) C 1 - H 4 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 /126. BD*( 1) C 5 - H 8 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 -0.71140 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 23(v),120(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 89(v),121(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29156 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29156 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29156 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29156 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91434 25. RY*( 4) C 1 0.00027 0.83211 26. RY*( 5) C 1 0.00001 2.16119 27. RY*( 6) C 1 0.00001 2.16109 28. RY*( 7) C 1 0.00001 2.15981 29. RY*( 8) C 1 0.00001 1.83145 30. RY*( 9) C 1 0.00001 1.83143 31. RY*( 10) C 1 0.00000 3.88495 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17025 34. RY*( 3) H 2 0.00005 2.15977 35. RY*( 4) H 2 0.00000 2.77202 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17025 38. RY*( 3) H 3 0.00005 2.15977 39. RY*( 4) H 3 0.00000 2.77202 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17025 42. RY*( 3) H 4 0.00005 2.15977 43. RY*( 4) H 4 0.00000 2.77202 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91434 47. RY*( 4) C 5 0.00027 0.83211 48. RY*( 5) C 5 0.00001 2.16119 49. RY*( 6) C 5 0.00001 2.16109 50. RY*( 7) C 5 0.00001 2.15981 51. RY*( 8) C 5 0.00001 1.83145 52. RY*( 9) C 5 0.00001 1.83143 53. RY*( 10) C 5 0.00000 3.88495 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17025 56. RY*( 3) H 6 0.00005 2.15977 57. RY*( 4) H 6 0.00000 2.77202 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17025 60. RY*( 3) H 7 0.00005 2.15977 61. RY*( 4) H 7 0.00000 2.77202 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17025 64. RY*( 3) H 8 0.00005 2.15977 65. RY*( 4) H 8 0.00000 2.77202 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91434 69. RY*( 4) C 9 0.00027 0.83211 70. RY*( 5) C 9 0.00001 2.16119 71. RY*( 6) C 9 0.00001 2.16109 72. RY*( 7) C 9 0.00001 2.15981 73. RY*( 8) C 9 0.00001 1.83145 74. RY*( 9) C 9 0.00001 1.83143 75. RY*( 10) C 9 0.00000 3.88495 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17025 78. RY*( 3) H 10 0.00005 2.15977 79. RY*( 4) H 10 0.00000 2.77202 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17025 82. RY*( 3) H 11 0.00005 2.15977 83. RY*( 4) H 11 0.00000 2.77202 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17025 86. RY*( 3) H 12 0.00005 2.15977 87. RY*( 4) H 12 0.00000 2.77202 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91434 91. RY*( 4) C 13 0.00027 0.83211 92. RY*( 5) C 13 0.00001 2.16119 93. RY*( 6) C 13 0.00001 2.16109 94. RY*( 7) C 13 0.00001 2.15981 95. RY*( 8) C 13 0.00001 1.83145 96. RY*( 9) C 13 0.00001 1.83143 97. RY*( 10) C 13 0.00000 3.88495 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17025 100. RY*( 3) H 14 0.00005 2.15977 101. RY*( 4) H 14 0.00000 2.77202 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17025 104. RY*( 3) H 15 0.00005 2.15977 105. RY*( 4) H 15 0.00000 2.77202 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17025 108. RY*( 3) H 16 0.00005 2.15977 109. RY*( 4) H 16 0.00000 2.77202 110. RY*( 1) N 17 0.00070 1.71268 111. RY*( 2) N 17 0.00070 1.71268 112. RY*( 3) N 17 0.00062 1.57214 113. RY*( 4) N 17 0.00058 2.12454 114. RY*( 5) N 17 0.00058 2.12454 115. RY*( 6) N 17 0.00058 2.12454 116. RY*( 7) N 17 0.00022 0.78949 117. RY*( 8) N 17 0.00022 0.78949 118. RY*( 9) N 17 0.00022 0.78949 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00458 0.27776 121. BD*( 1) C 1 - H 3 0.00458 0.27776 122. BD*( 1) C 1 - H 4 0.00458 0.27776 123. BD*( 1) C 1 - N 17 0.01803 0.06144 124. BD*( 1) C 5 - H 6 0.00458 0.27776 125. BD*( 1) C 5 - H 7 0.00458 0.27776 126. BD*( 1) C 5 - H 8 0.00458 0.27776 127. BD*( 1) C 5 - N 17 0.01803 0.06144 128. BD*( 1) C 9 - H 10 0.00458 0.27776 129. BD*( 1) C 9 - H 11 0.00458 0.27776 130. BD*( 1) C 9 - H 12 0.00458 0.27776 131. BD*( 1) C 9 - N 17 0.01803 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27776 133. BD*( 1) C 13 - H 15 0.00458 0.27776 134. BD*( 1) C 13 - H 16 0.00458 0.27776 135. BD*( 1) C 13 - N 17 0.01803 0.06144 ------------------------------- Total Lewis 41.82969 ( 99.5945%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04319 ( 0.1028%) ------------------------------- 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 --- 0.0007 0.0007 0.0008 35.6280 35.6280 35.6280 Low frequencies --- 217.6926 316.6598 316.6598 Diagonal vibrational polarizability: 1.3870146 1.3870146 1.3870146 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 -- 217.6926 316.5803 316.5803 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 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 0.00 -0.02 0.02 -0.02 0.00 0.02 2 1 -0.20 0.20 0.00 0.20 -0.20 0.03 -0.23 0.22 0.03 3 1 0.00 -0.20 0.20 0.00 0.17 -0.17 -0.03 -0.22 0.22 4 1 0.20 0.00 -0.20 -0.20 -0.03 0.21 0.19 0.00 -0.19 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 -0.20 -0.03 -0.21 0.19 0.00 0.19 7 1 0.20 -0.20 0.00 0.20 -0.21 -0.03 -0.23 0.22 -0.03 8 1 0.00 0.20 0.20 0.00 0.17 0.17 -0.03 -0.22 -0.22 9 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.02 10 1 0.00 0.20 -0.20 0.00 -0.19 0.19 0.03 -0.20 0.21 11 1 0.20 0.00 0.20 -0.22 0.03 -0.22 -0.17 0.00 -0.17 12 1 -0.20 -0.20 0.00 0.22 0.23 -0.03 0.20 0.20 0.03 13 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.02 14 1 0.00 -0.20 -0.20 0.00 -0.19 -0.19 0.03 -0.20 -0.21 15 1 -0.20 0.00 0.20 -0.22 0.03 0.22 -0.17 0.00 0.17 16 1 0.20 0.20 0.00 0.22 0.22 0.03 0.21 0.20 -0.03 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 -- 316.5803 363.4324 363.4324 Red. masses -- 1.0333 2.3582 2.3582 Frc consts -- 0.0610 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 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.15 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.15 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.15 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 15 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.15 16 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 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 -- 457.6954 457.6954 457.6954 Red. masses -- 2.3739 2.3739 2.3739 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2640 0.2640 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 -0.01 0.00 0.00 0.23 3 1 0.00 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 7 1 -0.13 -0.12 0.29 0.17 -0.17 0.01 0.01 0.01 0.21 8 1 0.01 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.02 9 6 0.10 0.09 0.00 -0.06 0.07 0.16 0.11 -0.11 0.02 10 1 0.30 0.02 -0.15 0.02 -0.01 0.15 0.19 -0.21 0.03 11 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 14 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.02 15 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 16 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 17 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.6156 942.9288 942.9288 Red. masses -- 4.0392 2.6893 2.6893 Frc consts -- 1.2878 1.4088 1.4088 IR Inten -- 0.0000 21.4322 21.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 0.15 0.15 0.13 0.23 0.23 0.30 0.04 0.04 -0.02 3 1 0.13 0.15 0.15 -0.12 -0.14 0.00 0.10 0.15 0.10 4 1 0.15 0.13 0.15 -0.14 -0.13 0.00 0.15 0.10 0.10 5 6 -0.15 -0.15 0.15 -0.13 -0.13 0.08 0.06 0.06 -0.12 6 1 -0.15 -0.13 0.15 0.02 0.03 0.07 0.20 0.16 -0.08 7 1 -0.15 -0.15 0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.20 8 1 -0.13 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.08 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.13 -0.15 -0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 11 1 0.15 -0.13 -0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 12 1 0.15 -0.15 -0.13 -0.24 0.19 0.27 0.01 0.15 0.09 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.13 0.15 -0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 15 1 -0.15 0.13 -0.15 -0.04 0.00 0.10 -0.16 0.27 -0.20 16 1 -0.15 0.15 -0.13 0.19 -0.24 0.26 0.15 0.01 0.09 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.16 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 942.9288 1080.3382 1080.3382 Red. masses -- 2.6893 1.1939 1.1939 Frc consts -- 1.4088 0.8210 0.8210 IR Inten -- 21.4322 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.05 0.00 -0.05 0.00 -0.05 0.04 2 1 -0.08 0.09 0.00 0.12 0.22 0.24 -0.21 -0.10 -0.22 3 1 -0.26 -0.14 -0.22 -0.23 -0.22 -0.11 -0.01 0.10 -0.11 4 1 0.14 0.26 0.22 -0.12 -0.01 0.10 0.21 0.23 0.11 5 6 0.04 -0.04 0.00 0.05 0.00 0.05 0.00 -0.05 -0.04 6 1 0.14 0.26 -0.22 -0.12 -0.01 -0.10 0.21 0.23 -0.11 7 1 -0.09 0.08 0.00 0.12 0.22 -0.24 -0.21 -0.10 0.22 8 1 -0.26 -0.14 0.22 -0.23 -0.22 0.11 -0.01 0.10 0.11 9 6 -0.10 0.10 0.14 -0.05 0.00 -0.04 0.00 0.05 -0.05 10 1 -0.14 0.18 0.10 0.23 -0.21 -0.11 0.01 -0.12 0.10 11 1 -0.18 0.14 0.10 0.10 0.01 0.11 0.22 -0.23 -0.11 12 1 0.04 -0.04 -0.12 -0.10 0.21 0.22 -0.22 0.12 0.24 13 6 -0.10 0.10 -0.14 -0.05 0.00 0.04 0.00 0.05 0.05 14 1 -0.14 0.18 -0.10 0.23 -0.21 0.11 0.01 -0.12 -0.10 15 1 -0.18 0.14 -0.10 0.10 0.01 -0.11 0.22 -0.23 0.11 16 1 0.04 -0.04 0.12 -0.10 0.21 -0.22 -0.22 0.12 -0.24 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.3382 1187.7685 1187.7685 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8210 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.19 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.20 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.19 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.20 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.20 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.19 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.23 -0.11 0.22 0.12 -0.20 0.00 0.21 -0.11 0.23 15 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 16 1 0.11 0.11 0.00 -0.19 0.20 -0.25 0.11 0.11 0.00 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 -- 1305.6127 1305.6127 1305.6127 Red. masses -- 2.0695 2.0695 2.0695 Frc consts -- 2.0785 2.0785 2.0785 IR Inten -- 1.0699 1.0699 1.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.20 0.00 -0.20 -0.20 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 1 0.07 0.20 -0.28 -0.16 -0.03 -0.05 -0.23 -0.13 -0.04 7 1 -0.20 0.21 0.00 0.14 0.14 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.03 -0.16 -0.06 -0.13 -0.23 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.12 0.17 -0.03 0.00 0.19 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.23 0.12 0.02 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.23 -0.11 -0.22 -0.15 -0.24 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 -0.12 0.17 0.03 0.12 -0.23 0.02 -0.18 0.01 -0.29 15 1 -0.17 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 16 1 0.10 -0.11 0.09 -0.11 0.23 -0.22 -0.25 -0.14 -0.07 17 7 -0.16 0.16 0.00 0.05 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.8314 1455.8314 1455.8314 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9058 5.9058 5.9058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 -0.01 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.09 0.09 0.20 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.02 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.02 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 -0.01 -0.12 -0.12 0.25 8 1 0.31 0.14 -0.16 -0.01 0.00 0.02 -0.27 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 10 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.02 0.16 -0.17 -0.34 -0.10 0.10 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 14 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 15 1 0.01 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 16 1 -0.01 -0.02 0.01 0.16 -0.17 0.34 0.11 -0.10 0.23 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.8278 1489.8278 1489.8278 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 0.02 -0.02 0.00 -0.02 0.01 0.01 0.00 0.02 -0.02 2 1 -0.25 0.25 -0.01 0.20 -0.11 0.10 0.03 -0.17 -0.18 3 1 0.15 0.18 -0.06 -0.14 0.00 -0.12 0.03 -0.27 0.30 4 1 -0.19 -0.14 0.08 0.23 0.04 -0.20 -0.12 0.14 0.24 5 6 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.01 0.02 0.02 6 1 0.18 0.15 0.06 0.23 0.04 0.20 -0.14 0.13 -0.25 7 1 0.25 -0.26 0.01 0.20 -0.11 -0.10 0.01 -0.15 0.18 8 1 -0.14 -0.20 -0.08 -0.14 0.00 0.12 0.04 -0.26 -0.29 9 6 -0.02 -0.02 0.00 0.02 -0.01 0.02 0.00 -0.02 0.01 10 1 -0.15 0.19 -0.07 0.14 0.13 -0.25 -0.03 0.22 -0.20 11 1 0.19 -0.15 0.06 -0.26 -0.04 -0.29 -0.01 -0.13 -0.12 12 1 0.26 0.26 0.00 -0.16 -0.02 0.18 0.10 0.19 0.10 13 6 0.02 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 14 1 0.14 -0.18 -0.06 0.14 0.13 0.25 -0.04 0.24 0.20 15 1 -0.19 0.14 0.07 -0.26 -0.04 0.29 0.01 -0.14 0.11 16 1 -0.25 -0.25 0.00 -0.16 -0.02 -0.18 0.12 0.21 -0.10 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 -- 1504.1605 1504.1605 1509.3332 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3787 1.3787 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 -0.09 0.18 -0.25 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 0.18 -0.08 -0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 -0.18 0.08 -0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 0.09 -0.18 -0.25 0.24 0.11 -0.11 9 6 -0.02 -0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 -0.15 0.19 -0.06 -0.09 -0.18 0.25 -0.24 0.11 0.11 11 1 0.19 -0.15 0.06 0.18 0.08 0.26 -0.11 0.24 0.11 12 1 0.25 0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 0.02 0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.15 -0.19 -0.06 0.09 0.18 0.25 0.24 -0.11 0.11 15 1 -0.19 0.15 0.06 -0.18 -0.08 0.26 0.11 -0.24 0.11 16 1 -0.25 -0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 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 -- 1534.6169 1534.6169 1534.6169 Red. masses -- 1.0577 1.0577 1.0577 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1581 53.1581 53.1581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 2 1 0.29 -0.30 -0.01 -0.10 -0.08 -0.20 -0.06 -0.06 -0.12 3 1 -0.20 -0.25 0.06 0.11 -0.16 0.27 0.05 -0.11 0.15 4 1 0.23 0.20 -0.05 -0.18 0.09 0.27 -0.11 0.05 0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 6 1 0.24 0.20 0.06 0.14 -0.10 0.24 -0.13 0.07 -0.20 7 1 0.30 -0.29 -0.01 0.07 0.09 -0.17 -0.07 -0.07 0.15 8 1 -0.20 -0.24 -0.05 -0.08 0.16 0.24 0.07 -0.13 -0.20 9 6 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.02 0.00 10 1 -0.07 -0.13 0.18 -0.08 -0.18 0.25 0.21 -0.23 0.03 11 1 0.12 0.07 0.18 0.14 0.11 0.24 -0.25 0.19 -0.08 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.18 -0.30 -0.29 0.02 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 14 1 -0.06 -0.12 -0.17 0.11 0.14 0.25 0.19 -0.25 -0.08 15 1 0.11 0.06 -0.17 -0.18 -0.08 0.26 -0.23 0.21 0.03 16 1 0.06 -0.06 0.13 -0.11 0.06 -0.19 -0.29 -0.30 0.02 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 0.04 0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.9183 3087.9183 3087.9183 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7868 5.7868 5.7868 IR Inten -- 1.0707 1.0707 1.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 -0.01 -0.01 0.01 -0.23 -0.23 0.25 0.16 0.16 -0.17 3 1 0.00 0.00 0.00 0.25 -0.23 -0.23 -0.17 0.16 0.16 4 1 -0.01 0.01 -0.01 -0.23 0.25 -0.23 0.16 -0.17 0.16 5 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 6 1 -0.01 0.01 0.01 -0.23 0.24 0.23 -0.17 0.18 0.17 7 1 0.00 0.00 0.00 -0.23 -0.23 -0.24 -0.17 -0.17 -0.18 8 1 0.00 0.00 0.00 0.24 -0.23 0.23 0.18 -0.17 0.17 9 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 -0.25 -0.23 -0.23 0.01 0.01 0.01 0.17 0.16 0.16 11 1 0.23 0.25 -0.23 0.00 0.00 0.00 -0.16 -0.17 0.16 12 1 0.23 -0.23 0.24 0.00 0.00 0.00 -0.16 0.16 -0.17 13 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.24 -0.23 0.23 0.01 0.01 -0.01 -0.17 -0.16 0.16 15 1 0.23 0.24 0.23 0.00 -0.01 0.00 0.16 0.17 0.16 16 1 0.23 -0.23 -0.24 -0.01 0.01 0.01 0.17 -0.17 -0.18 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 -- 3095.0959 3189.8727 3189.8727 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8259 6.6471 6.6471 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 0.04 0.00 -0.04 0.00 -0.04 0.03 2 1 -0.16 -0.16 0.17 -0.21 -0.21 0.22 0.19 0.19 -0.20 3 1 0.17 -0.16 -0.16 -0.22 0.21 0.20 -0.02 0.01 0.02 4 1 -0.16 0.17 -0.16 0.01 0.00 0.00 -0.21 0.22 -0.20 5 6 -0.01 -0.01 0.01 0.03 0.00 0.04 0.00 -0.03 -0.03 6 1 0.16 -0.17 -0.16 0.02 -0.02 -0.01 -0.19 0.20 0.19 7 1 0.16 0.16 0.17 -0.21 -0.21 -0.22 0.19 0.19 0.20 8 1 -0.17 0.16 -0.16 -0.20 0.20 -0.19 0.00 0.00 -0.01 9 6 0.01 -0.01 -0.01 -0.04 0.00 -0.03 0.00 0.03 -0.04 10 1 0.17 0.16 0.16 0.22 0.21 0.20 0.02 0.02 0.01 11 1 -0.16 -0.17 0.16 0.01 0.02 -0.02 -0.20 -0.20 0.19 12 1 -0.16 0.16 -0.17 0.19 -0.19 0.20 0.21 -0.21 0.22 13 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.00 0.04 0.04 14 1 -0.17 -0.16 0.16 0.20 0.19 -0.19 0.00 0.01 0.00 15 1 0.16 0.17 0.16 0.00 0.00 0.01 -0.21 -0.22 -0.20 16 1 0.16 -0.16 -0.17 0.19 -0.19 -0.20 0.21 -0.21 -0.22 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 -- 3189.8727 3190.7079 3190.7079 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6471 6.6580 6.6580 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 0.03 0.00 0.02 0.02 -0.04 2 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.20 0.19 0.19 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.19 0.20 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.04 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.20 -0.22 -0.21 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.22 -0.20 0.21 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.20 0.19 0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 11 1 0.20 0.22 -0.21 0.20 0.21 -0.20 0.12 0.12 -0.11 12 1 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.23 0.23 -0.24 13 6 0.04 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.22 -0.20 0.21 -0.21 -0.20 0.20 0.12 0.12 -0.11 15 1 -0.19 -0.20 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 16 1 -0.01 0.02 0.01 0.01 0.01 0.00 0.23 -0.23 -0.24 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 -- 3194.8438 3194.8438 3194.8438 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6679 6.6679 6.6679 IR Inten -- 0.7815 0.7815 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.04 -0.04 0.00 -0.02 -0.02 0.04 2 1 -0.16 -0.16 0.17 -0.02 -0.03 0.03 0.23 0.23 -0.24 3 1 -0.04 0.04 0.03 -0.27 0.25 0.26 0.12 -0.12 -0.12 4 1 0.12 -0.12 0.11 -0.23 0.24 -0.23 -0.12 0.12 -0.11 5 6 0.01 0.02 0.03 0.04 -0.04 0.00 0.02 0.02 0.04 6 1 0.12 -0.13 -0.12 -0.22 0.24 0.23 0.12 -0.12 -0.11 7 1 -0.17 -0.17 -0.17 -0.02 -0.04 -0.03 -0.23 -0.23 -0.24 8 1 -0.04 0.04 -0.03 -0.27 0.25 -0.26 -0.12 0.12 -0.11 9 6 0.04 0.04 0.00 0.02 -0.01 0.03 0.02 -0.02 0.04 10 1 -0.24 -0.23 -0.23 -0.13 -0.12 -0.12 -0.12 -0.12 -0.11 11 1 -0.25 -0.26 0.26 0.04 0.04 -0.03 0.13 0.13 -0.12 12 1 0.03 -0.02 0.03 -0.16 0.17 -0.17 -0.23 0.23 -0.24 13 6 0.04 0.04 0.01 0.02 -0.01 -0.03 -0.02 0.02 0.04 14 1 -0.24 -0.22 0.23 -0.12 -0.12 0.11 0.13 0.13 -0.12 15 1 -0.25 -0.27 -0.26 0.04 0.04 0.03 -0.12 -0.12 -0.11 16 1 0.04 -0.03 -0.03 -0.16 0.16 0.17 0.23 -0.23 -0.24 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 -- 390.91289 390.91289 390.91289 X 0.00000 0.98920 -0.14655 Y 0.00000 0.14655 0.98920 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61673 4.61673 4.61673 Zero-point vibrational energy 431960.0 (Joules/Mol) 103.24092 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 313.21 455.49 455.49 455.49 522.90 (Kelvin) 522.90 658.52 658.52 658.52 1058.39 1356.66 1356.66 1356.66 1554.36 1554.36 1554.36 1708.93 1708.93 1878.48 1878.48 1878.48 2094.61 2094.61 2094.61 2143.53 2143.53 2143.53 2164.15 2164.15 2171.59 2207.97 2207.97 2207.97 4442.82 4442.82 4442.82 4453.15 4589.51 4589.51 4589.51 4590.71 4590.71 4596.66 4596.66 4596.66 Zero-point correction= 0.164525 (Hartree/Particle) Thermal correction to Energy= 0.171002 Thermal correction to Enthalpy= 0.171946 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016802 Sum of electronic and thermal Energies= -214.010325 Sum of electronic and thermal Enthalpies= -214.009381 Sum of electronic and thermal Free Energies= -214.043167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.305 24.592 71.109 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.528 18.630 11.628 Vibration 1 0.646 1.814 1.978 Vibration 2 0.703 1.642 1.328 Vibration 3 0.703 1.642 1.328 Vibration 4 0.703 1.642 1.328 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 0.282476D-63 -63.549018 -146.327022 Total V=0 0.133971D+13 12.127011 27.923476 Vib (Bot) 0.154540D-74 -74.810959 -172.258599 Vib (Bot) 1 0.909513D+00 -0.041191 -0.094846 Vib (Bot) 2 0.595000D+00 -0.225483 -0.519194 Vib (Bot) 3 0.595000D+00 -0.225483 -0.519194 Vib (Bot) 4 0.595000D+00 -0.225483 -0.519194 Vib (Bot) 5 0.503176D+00 -0.298280 -0.686815 Vib (Bot) 6 0.503176D+00 -0.298280 -0.686815 Vib (Bot) 7 0.372326D+00 -0.429077 -0.987986 Vib (Bot) 8 0.372326D+00 -0.429077 -0.987986 Vib (Bot) 9 0.372326D+00 -0.429077 -0.987986 Vib (V=0) 0.732943D+01 0.865070 1.991898 Vib (V=0) 1 0.153789D+01 0.186925 0.430411 Vib (V=0) 2 0.127719D+01 0.106256 0.244663 Vib (V=0) 3 0.127719D+01 0.106256 0.244663 Vib (V=0) 4 0.127719D+01 0.106256 0.244663 Vib (V=0) 5 0.120936D+01 0.082554 0.190088 Vib (V=0) 6 0.120936D+01 0.082554 0.190088 Vib (V=0) 7 0.112340D+01 0.050534 0.116359 Vib (V=0) 8 0.112340D+01 0.050534 0.116359 Vib (V=0) 9 0.112340D+01 0.050534 0.116359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729097D+04 3.862785 8.894392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042916 -0.000042916 -0.000042916 2 1 -0.000020558 -0.000020558 0.000094887 3 1 0.000094887 -0.000020558 -0.000020558 4 1 -0.000020558 0.000094887 -0.000020558 5 6 0.000042916 0.000042916 -0.000042916 6 1 0.000020558 -0.000094887 -0.000020558 7 1 0.000020558 0.000020558 0.000094887 8 1 -0.000094887 0.000020558 -0.000020558 9 6 -0.000042916 0.000042916 0.000042916 10 1 0.000094887 0.000020558 0.000020558 11 1 -0.000020558 -0.000094887 0.000020558 12 1 -0.000020558 0.000020558 -0.000094887 13 6 0.000042916 -0.000042916 0.000042916 14 1 -0.000094887 -0.000020558 0.000020558 15 1 0.000020558 0.000094887 0.000020558 16 1 0.000020558 -0.000020558 -0.000094887 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094887 RMS 0.000052447 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 --- 0.00181 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05312 Eigenvalues --- 0.06415 0.06415 0.06415 0.06914 0.06914 Eigenvalues --- 0.06914 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11252 0.11252 0.11252 0.13278 Eigenvalues --- 0.13278 0.19523 0.19523 0.19523 0.23882 Eigenvalues --- 0.42311 0.42311 0.42311 0.61490 0.66922 Eigenvalues --- 0.66922 0.66922 0.77929 0.77929 0.77929 Eigenvalues --- 0.90650 0.90650 0.90650 0.94124 0.94124 Angle between quadratic step and forces= 36.89 degrees. ClnCor: largest displacement from symmetrization is 2.80D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. 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 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 Y1 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 Z1 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 X2 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Y2 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Z2 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 X3 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 Y3 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Z3 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 X4 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Y4 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 Z4 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 X5 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 Y5 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 Z5 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 X6 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Y6 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 Z6 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 X7 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Y7 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Z7 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 X8 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 Y8 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Z8 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 X9 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 Y9 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 Z9 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 X10 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 Y10 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Z10 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 X11 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Y11 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 Z11 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 X12 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Y12 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Z12 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 X13 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 Y13 1.64698 -0.00004 0.00000 -0.00007 -0.00007 1.64691 Z13 -1.64698 0.00004 0.00000 0.00007 0.00007 -1.64691 X14 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 Y14 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Z14 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 X15 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Y15 0.44046 0.00009 0.00000 0.00070 0.00070 0.44116 Z15 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 X16 -2.82782 0.00002 0.00000 -0.00015 -0.00015 -2.82796 Y16 2.82782 -0.00002 0.00000 0.00015 0.00015 2.82796 Z16 -0.44046 -0.00009 0.00000 -0.00070 -0.00070 -0.44116 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 0.000095 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-3.798032D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| YH1817|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||yh17_n_freq||1,1|C,0.871542,0.871542,0.871542|H,1.496416,1.4 96416,0.233083|H,0.233083,1.496416,1.496416|H,1.496416,0.233083,1.4964 16|C,-0.871542,-0.871542,0.871542|H,-1.496416,-0.233083,1.496416|H,-1. 496416,-1.496416,0.233083|H,-0.233083,-1.496416,1.496416|C,0.871542,-0 .871542,-0.871542|H,0.233083,-1.496416,-1.496416|H,1.496416,-0.233083, -1.496416|H,1.496416,-1.496416,-0.233083|C,-0.871542,0.871542,-0.87154 2|H,-0.233083,1.496416,-1.496416|H,-1.496416,0.233083,-1.496416|H,-1.4 96416,1.496416,-0.233083|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1- A1|HF=-214.1813266|RMSD=2.161e-009|RMSF=5.245e-005|ZeroPoint=0.1645249 |Thermal=0.1710017|Dipole=0.,0.,0.|DipoleDeriv=0.1905645,0.1200855,0.1 200855,0.1200855,0.1905645,0.1200855,0.1200855,0.1200855,0.1905645,0.0 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:33:54 2019.