Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pp4717\2ndyearcomp\priya_nch34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- N(CH3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.5094 H 0. 1.03126 1.86232 H -0.8931 -0.51563 1.86232 H 0.8931 -0.51563 1.86232 C 0. -1.42308 -0.50313 H -0.8931 -1.92769 -0.13463 H 0. -1.41206 -1.59306 H 0.8931 -1.92769 -0.13463 C -1.23242 0.71154 -0.50313 H -1.22288 1.73729 -0.13463 H -1.22288 0.70603 -1.59306 H -2.11598 0.1904 -0.13463 C 1.23242 0.71154 -0.50313 H 2.11598 0.1904 -0.13463 H 1.22288 0.70603 -1.59306 H 1.22288 1.73729 -0.13463 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509401 2 1 0 0.000000 1.031263 1.862321 3 1 0 -0.893100 -0.515632 1.862321 4 1 0 0.893100 -0.515632 1.862321 5 6 0 0.000000 -1.423077 -0.503134 6 1 0 -0.893100 -1.927690 -0.134632 7 1 0 0.000000 -1.412059 -1.593058 8 1 0 0.893100 -1.927690 -0.134632 9 6 0 -1.232421 0.711539 -0.503134 10 1 0 -1.222879 1.737293 -0.134632 11 1 0 -1.222879 0.706029 -1.593058 12 1 0 -2.115979 0.190398 -0.134632 13 6 0 1.232421 0.711539 -0.503134 14 1 0 2.115979 0.190398 -0.134632 15 1 0 1.222879 0.706029 -1.593058 16 1 0 1.222879 1.737293 -0.134632 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089980 0.000000 3 H 1.089980 1.786200 0.000000 4 H 1.089980 1.786200 1.786200 0.000000 5 C 2.464842 3.408690 2.686347 2.686347 0.000000 6 H 2.686347 3.679790 2.445758 3.028571 1.089980 7 H 3.408690 4.231958 3.679790 3.679790 1.089980 8 H 2.686347 3.679790 3.028571 2.445758 1.089980 9 C 2.464842 2.686347 2.686347 3.408690 2.464842 10 H 2.686347 2.445758 3.028571 3.679790 3.408690 11 H 3.408690 3.679790 3.679790 4.231958 2.686347 12 H 2.686347 3.028571 2.445758 3.679790 2.686347 13 C 2.464842 2.686347 3.408690 2.686347 2.464842 14 H 2.686347 3.028571 3.679790 2.445758 2.686347 15 H 3.408690 3.679790 4.231958 3.679790 2.686347 16 H 2.686347 2.445758 3.679790 3.028571 3.408690 17 N 1.509401 2.128789 2.128789 2.128789 1.509401 6 7 8 9 10 6 H 0.000000 7 H 1.786200 0.000000 8 H 1.786200 1.786200 0.000000 9 C 2.686347 2.686347 3.408690 0.000000 10 H 3.679790 3.679790 4.231958 1.089980 0.000000 11 H 3.028571 2.445758 3.679790 1.089980 1.786200 12 H 2.445758 3.028571 3.679790 1.089980 1.786200 13 C 3.408690 2.686347 2.686347 2.464842 2.686347 14 H 3.679790 3.028571 2.445758 3.408690 3.679790 15 H 3.679790 2.445758 3.028571 2.686347 3.028571 16 H 4.231958 3.679790 3.679790 2.686347 2.445758 17 N 2.128789 2.128789 2.128789 1.509401 2.128789 11 12 13 14 15 11 H 0.000000 12 H 1.786200 0.000000 13 C 2.686347 3.408690 0.000000 14 H 3.679790 4.231958 1.089980 0.000000 15 H 2.445758 3.679790 1.089980 1.786200 0.000000 16 H 3.028571 3.679790 1.089980 1.786200 1.786200 17 N 2.128789 2.128789 1.509401 2.128789 2.128789 16 17 16 H 0.000000 17 N 2.128789 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 0.871453 0.871453 0.871453 2 1 0 1.496223 1.496223 0.233189 3 1 0 0.233189 1.496223 1.496223 4 1 0 1.496223 0.233189 1.496223 5 6 0 -0.871453 -0.871453 0.871453 6 1 0 -1.496223 -0.233189 1.496223 7 1 0 -1.496223 -1.496223 0.233189 8 1 0 -0.233189 -1.496223 1.496223 9 6 0 -0.871453 0.871453 -0.871453 10 1 0 -0.233189 1.496223 -1.496223 11 1 0 -1.496223 0.233189 -1.496223 12 1 0 -1.496223 1.496223 -0.233189 13 6 0 0.871453 -0.871453 -0.871453 14 1 0 1.496223 -1.496223 -0.233189 15 1 0 0.233189 -1.496223 -1.496223 16 1 0 1.496223 -0.233189 -1.496223 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177370 4.6177370 4.6177370 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 213.1016517061 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) = -214.181326642 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= 2.59D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.30D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.41D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.61D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.60 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 -10.41431 -10.41431 -10.41431 -10.41429 Alpha occ. eigenvalues -- -1.19648 -0.92561 -0.92561 -0.92561 -0.80752 Alpha occ. eigenvalues -- -0.69901 -0.69901 -0.69901 -0.62252 -0.62252 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57937 -0.57937 Alpha occ. eigenvalues -- -0.57937 Alpha virt. eigenvalues -- -0.13303 -0.06860 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02629 -0.02629 -0.02629 -0.01157 -0.01157 Alpha virt. eigenvalues -- -0.00423 -0.00423 -0.00423 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29158 0.29158 0.29158 0.29670 Alpha virt. eigenvalues -- 0.29670 0.37129 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67854 0.67854 0.67854 0.67980 Alpha virt. eigenvalues -- 0.73002 0.73121 0.73121 0.73121 0.73832 Alpha virt. eigenvalues -- 0.73832 0.77929 0.77929 0.77929 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27500 1.27500 1.27500 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58819 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61882 1.63904 1.63904 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86879 1.86879 1.86879 1.90597 1.91346 Alpha virt. eigenvalues -- 1.91346 1.91346 1.92384 1.92384 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21835 2.21835 2.21835 Alpha virt. eigenvalues -- 2.40743 2.40743 2.44154 2.44154 2.44154 Alpha virt. eigenvalues -- 2.47264 2.47866 2.47866 2.47866 2.66445 Alpha virt. eigenvalues -- 2.66445 2.66445 2.71300 2.71300 2.75312 Alpha virt. eigenvalues -- 2.75312 2.75312 2.96035 3.03806 3.03806 Alpha virt. eigenvalues -- 3.03806 3.20558 3.20558 3.20558 3.23359 Alpha virt. eigenvalues -- 3.23359 3.23359 3.32487 3.32487 3.96317 Alpha virt. eigenvalues -- 4.31134 4.33178 4.33178 4.33178 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41431 -10.41431 -10.41431 -10.41429 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00197 0.00096 0.00108 18 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 19 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00197 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 25 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00197 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 30 3PZ 0.00004 0.00002 -0.00002 0.00009 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 -0.00021 0.00021 -0.00037 0.00021 34 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 38 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 41 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00197 0.00096 -0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 49 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00197 -0.00096 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 57 2S -0.00004 -0.00096 0.00096 -0.00197 0.00108 58 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21396 107 2S 0.09194 0.10129 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 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 111 112 113 114 115 111 15 H 1S 0.21396 112 2S 0.09194 0.10129 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 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 116 117 118 119 120 116 16 H 1S 0.21396 117 2S 0.09194 0.10129 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -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 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40079 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38778 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64199 127 3PX 0.00000 0.18063 128 3PY 0.00000 0.00000 0.18063 129 3PZ 0.00000 0.00000 0.00000 0.18063 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 0.69483 3 2PX 0.69702 4 2PY 0.69702 5 2PZ 0.69702 6 3S 0.60764 7 3PX 0.27015 8 3PY 0.27015 9 3PZ 0.27015 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52583 17 2S 0.28064 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52583 22 2S 0.28064 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52583 27 2S 0.28064 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69702 34 2PY 0.69702 35 2PZ 0.69702 36 3S 0.60764 37 3PX 0.27015 38 3PY 0.27015 39 3PZ 0.27015 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52583 47 2S 0.28064 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52583 52 2S 0.28064 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52583 57 2S 0.28064 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69702 64 2PY 0.69702 65 2PZ 0.69702 66 3S 0.60764 67 3PX 0.27015 68 3PY 0.27015 69 3PZ 0.27015 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52583 77 2S 0.28064 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52583 82 2S 0.28064 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52583 87 2S 0.28064 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69702 94 2PY 0.69702 95 2PZ 0.69702 96 3S 0.60764 97 3PX 0.27015 98 3PY 0.27015 99 3PZ 0.27015 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52583 107 2S 0.28064 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52583 112 2S 0.28064 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52583 117 2S 0.28064 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77959 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88668 127 3PX 0.41439 128 3PY 0.41439 129 3PZ 0.41439 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 4.928527 0.390150 0.390150 0.390150 -0.045900 -0.002990 2 H 0.390150 0.499844 -0.023042 -0.023042 0.003863 0.000011 3 H 0.390150 -0.023042 0.499844 -0.023042 -0.002990 0.003155 4 H 0.390150 -0.023042 -0.023042 0.499844 -0.002990 -0.000390 5 C -0.045900 0.003863 -0.002990 -0.002990 4.928527 0.390150 6 H -0.002990 0.000011 0.003155 -0.000390 0.390150 0.499844 7 H 0.003863 -0.000193 0.000011 0.000011 0.390150 -0.023042 8 H -0.002990 0.000011 -0.000390 0.003155 0.390150 -0.023042 9 C -0.045900 -0.002990 -0.002990 0.003863 -0.045900 -0.002990 10 H -0.002990 0.003155 -0.000390 0.000011 0.003863 0.000011 11 H 0.003863 0.000011 0.000011 -0.000193 -0.002990 -0.000390 12 H -0.002990 -0.000390 0.003155 0.000011 -0.002990 0.003155 13 C -0.045900 -0.002990 0.003863 -0.002990 -0.045900 0.003863 14 H -0.002990 -0.000390 0.000011 0.003155 -0.002990 0.000011 15 H 0.003863 0.000011 -0.000193 0.000011 -0.002990 0.000011 16 H -0.002990 0.003155 0.000011 -0.000390 0.003863 -0.000193 17 N 0.240701 -0.028835 -0.028835 -0.028835 0.240701 -0.028835 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045900 -0.002990 0.003863 -0.002990 2 H -0.000193 0.000011 -0.002990 0.003155 0.000011 -0.000390 3 H 0.000011 -0.000390 -0.002990 -0.000390 0.000011 0.003155 4 H 0.000011 0.003155 0.003863 0.000011 -0.000193 0.000011 5 C 0.390150 0.390150 -0.045900 0.003863 -0.002990 -0.002990 6 H -0.023042 -0.023042 -0.002990 0.000011 -0.000390 0.003155 7 H 0.499844 -0.023042 -0.002990 0.000011 0.003155 -0.000390 8 H -0.023042 0.499844 0.003863 -0.000193 0.000011 0.000011 9 C -0.002990 0.003863 4.928527 0.390150 0.390150 0.390150 10 H 0.000011 -0.000193 0.390150 0.499844 -0.023042 -0.023042 11 H 0.003155 0.000011 0.390150 -0.023042 0.499844 -0.023042 12 H -0.000390 0.000011 0.390150 -0.023042 -0.023042 0.499844 13 C -0.002990 -0.002990 -0.045900 -0.002990 -0.002990 0.003863 14 H -0.000390 0.003155 0.003863 0.000011 0.000011 -0.000193 15 H 0.003155 -0.000390 -0.002990 -0.000390 0.003155 0.000011 16 H 0.000011 0.000011 -0.002990 0.003155 -0.000390 0.000011 17 N -0.028835 -0.028835 0.240701 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045900 -0.002990 0.003863 -0.002990 0.240701 2 H -0.002990 -0.000390 0.000011 0.003155 -0.028835 3 H 0.003863 0.000011 -0.000193 0.000011 -0.028835 4 H -0.002990 0.003155 0.000011 -0.000390 -0.028835 5 C -0.045900 -0.002990 -0.002990 0.003863 0.240701 6 H 0.003863 0.000011 0.000011 -0.000193 -0.028835 7 H -0.002990 -0.000390 0.003155 0.000011 -0.028835 8 H -0.002990 0.003155 -0.000390 0.000011 -0.028835 9 C -0.045900 0.003863 -0.002990 -0.002990 0.240701 10 H -0.002990 0.000011 -0.000390 0.003155 -0.028835 11 H -0.002990 0.000011 0.003155 -0.000390 -0.028835 12 H 0.003863 -0.000193 0.000011 0.000011 -0.028835 13 C 4.928527 0.390150 0.390150 0.390150 0.240701 14 H 0.390150 0.499844 -0.023042 -0.023042 -0.028835 15 H 0.390150 -0.023042 0.499844 -0.023042 -0.028835 16 H 0.390150 -0.023042 -0.023042 0.499844 -0.028835 17 N 0.240701 -0.028835 -0.028835 -0.028835 6.780582 Mulliken charges: 1 1 C -0.195633 2 H 0.181658 3 H 0.181658 4 H 0.181658 5 C -0.195633 6 H 0.181658 7 H 0.181658 8 H 0.181658 9 C -0.195633 10 H 0.181658 11 H 0.181658 12 H 0.181658 13 C -0.195633 14 H 0.181658 15 H 0.181658 16 H 0.181658 17 N -0.397364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349341 5 C 0.349341 9 C 0.349341 13 C 0.349341 17 N -0.397364 APT charges: 1 1 C 0.190412 2 H 0.049978 3 H 0.049978 4 H 0.049978 5 C 0.190412 6 H 0.049978 7 H 0.049978 8 H 0.049978 9 C 0.190412 10 H 0.049978 11 H 0.049978 12 H 0.049978 13 C 0.190412 14 H 0.049978 15 H 0.049978 16 H 0.049978 17 N -0.361379 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340345 5 C 0.340345 9 C 0.340345 13 C 0.340345 17 N -0.361379 Electronic spatial extent (au): = 447.0864 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= -25.8364 YY= -25.8364 ZZ= -25.8364 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= 0.9894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0645 YYYY= -181.0645 ZZZZ= -181.0645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9748 XXZZ= -53.9748 YYZZ= -53.9748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.131016517061D+02 E-N=-9.116651396671D+02 KE= 2.120147427425D+02 Symmetry A KE= 8.621819878939D+01 Symmetry B1 KE= 4.193218131772D+01 Symmetry B2 KE= 4.193218131772D+01 Symmetry B3 KE= 4.193218131772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648802 21.960532 2 (T2)--O -10.414308 15.884863 3 (T2)--O -10.414308 15.884863 4 (T2)--O -10.414308 15.884863 5 (A1)--O -10.414290 15.880933 6 (A1)--O -1.196478 1.779416 7 (T2)--O -0.925609 1.425123 8 (T2)--O -0.925609 1.425123 9 (T2)--O -0.925609 1.425123 10 (A1)--O -0.807523 1.477619 11 (T2)--O -0.699012 1.209819 12 (T2)--O -0.699012 1.209819 13 (T2)--O -0.699012 1.209819 14 (E)--O -0.622517 1.005300 15 (E)--O -0.622517 1.005300 16 (T1)--O -0.580388 1.123649 17 (T1)--O -0.580388 1.123649 18 (T1)--O -0.580388 1.123649 19 (T2)--O -0.579366 1.322636 20 (T2)--O -0.579366 1.322636 21 (T2)--O -0.579366 1.322636 22 (A1)--V -0.133029 1.097993 23 (A1)--V -0.068602 1.893362 24 (T2)--V -0.066579 1.237386 25 (T2)--V -0.066579 1.237386 26 (T2)--V -0.066579 1.237386 27 (T2)--V -0.026293 1.422741 28 (T2)--V -0.026293 1.422741 29 (T2)--V -0.026293 1.422741 30 (E)--V -0.011570 0.925418 31 (E)--V -0.011570 0.925418 32 (T2)--V -0.004233 1.250110 33 (T2)--V -0.004233 1.250110 34 (T2)--V -0.004233 1.250110 35 (T1)--V 0.038932 1.082267 36 (T1)--V 0.038932 1.082267 37 (T1)--V 0.038932 1.082267 38 (T2)--V 0.291580 1.860591 39 (T2)--V 0.291580 1.860591 40 (T2)--V 0.291580 1.860591 41 (E)--V 0.296702 1.612149 42 (E)--V 0.296702 1.612149 43 (A1)--V 0.371290 2.562398 44 (T2)--V 0.448436 1.799426 45 (T2)--V 0.448436 1.799426 46 (T2)--V 0.448436 1.799426 47 (T2)--V 0.548252 2.690634 48 (T2)--V 0.548252 2.690634 49 (T2)--V 0.548252 2.690634 50 (T1)--V 0.624818 2.183923 51 (T1)--V 0.624818 2.183923 52 (T1)--V 0.624818 2.183923 53 (T1)--V 0.678538 2.039722 54 (T1)--V 0.678538 2.039722 55 (T1)--V 0.678538 2.039722 56 (A1)--V 0.679803 2.464413 57 (A1)--V 0.730019 2.009701 58 (T2)--V 0.731206 2.542687 59 (T2)--V 0.731206 2.542687 60 (T2)--V 0.731206 2.542687 61 (E)--V 0.738321 2.409797 62 (E)--V 0.738321 2.409797 63 (T2)--V 0.779293 2.515472 64 (T2)--V 0.779293 2.515472 65 (T2)--V 0.779293 2.515472 66 (E)--V 1.035890 2.366910 67 (E)--V 1.035890 2.366910 68 (T2)--V 1.275002 2.475936 69 (T2)--V 1.275002 2.475936 70 (T2)--V 1.275002 2.475936 71 (T1)--V 1.302827 2.559949 72 (T1)--V 1.302827 2.559949 73 (T1)--V 1.302827 2.559949 74 (A1)--V 1.588195 3.270473 75 (T2)--V 1.618817 3.117969 76 (T2)--V 1.618817 3.117969 77 (T2)--V 1.618817 3.117969 78 (E)--V 1.639037 2.948590 79 (E)--V 1.639037 2.948590 80 (T2)--V 1.692734 3.373216 81 (T2)--V 1.692734 3.373216 82 (T2)--V 1.692734 3.373216 83 (T1)--V 1.822376 2.892326 84 (T1)--V 1.822376 2.892326 85 (T1)--V 1.822376 2.892326 86 (A2)--V 1.836661 2.834389 87 (T2)--V 1.868792 3.234923 88 (T2)--V 1.868792 3.234923 89 (T2)--V 1.868792 3.234923 90 (A1)--V 1.905966 3.698955 91 (T1)--V 1.913463 3.203131 92 (T1)--V 1.913463 3.203131 93 (T1)--V 1.913463 3.203131 94 (E)--V 1.923841 3.138999 95 (E)--V 1.923841 3.138999 96 (T2)--V 2.105046 3.465888 97 (T2)--V 2.105046 3.465888 98 (T2)--V 2.105046 3.465888 99 (T1)--V 2.218347 3.347551 100 (T1)--V 2.218347 3.347551 101 (T1)--V 2.218347 3.347551 102 (E)--V 2.407426 3.680129 103 (E)--V 2.407426 3.680129 104 (T2)--V 2.441543 3.628733 105 (T2)--V 2.441543 3.628733 106 (T2)--V 2.441543 3.628733 107 (A1)--V 2.472644 3.569093 108 (T2)--V 2.478662 3.768950 109 (T2)--V 2.478662 3.768950 110 (T2)--V 2.478662 3.768950 111 (T1)--V 2.664455 3.788905 112 (T1)--V 2.664455 3.788905 113 (T1)--V 2.664455 3.788905 114 (E)--V 2.713000 4.020942 115 (E)--V 2.713000 4.020942 116 (T2)--V 2.753125 4.202053 117 (T2)--V 2.753125 4.202053 118 (T2)--V 2.753125 4.202053 119 (A1)--V 2.960346 4.910214 120 (T2)--V 3.038060 4.952275 121 (T2)--V 3.038060 4.952275 122 (T2)--V 3.038060 4.952275 123 (T1)--V 3.205581 5.057659 124 (T1)--V 3.205581 5.057659 125 (T1)--V 3.205581 5.057659 126 (T2)--V 3.233595 5.100041 127 (T2)--V 3.233595 5.100041 128 (T2)--V 3.233595 5.100041 129 (E)--V 3.324874 5.148154 130 (E)--V 3.324874 5.148154 131 (A1)--V 3.963165 10.541466 132 (A1)--V 4.311336 10.095585 133 (T2)--V 4.331775 10.115494 134 (T2)--V 4.331775 10.115494 135 (T2)--V 4.331775 10.115494 Total kinetic energy from orbitals= 2.120147427425D+02 Exact polarizability: 47.603 0.000 47.603 0.000 0.000 47.603 Approx polarizability: 63.520 0.000 63.520 0.000 0.000 63.520 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4 frequency and MOs 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 -10.29158 2 C 1 S Val( 2S) 1.11505 -0.47625 3 C 1 S Ryd( 3S) 0.00132 1.10837 4 C 1 S Ryd( 4S) 0.00001 4.13173 5 C 1 px Val( 2p) 1.11811 -0.28832 6 C 1 px Ryd( 3p) 0.00313 0.48236 7 C 1 py Val( 2p) 1.11811 -0.28832 8 C 1 py Ryd( 3p) 0.00313 0.48236 9 C 1 pz Val( 2p) 1.11811 -0.28832 10 C 1 pz Ryd( 3p) 0.00313 0.48236 11 C 1 dxy Ryd( 3d) 0.00114 2.26530 12 C 1 dxz Ryd( 3d) 0.00114 2.26530 13 C 1 dyz Ryd( 3d) 0.00114 2.26530 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85439 15 C 1 dz2 Ryd( 3d) 0.00017 1.85439 16 H 2 S Val( 1S) 0.72996 -0.09179 17 H 2 S Ryd( 2S) 0.00050 0.47447 18 H 2 px Ryd( 2p) 0.00019 2.37482 19 H 2 py Ryd( 2p) 0.00019 2.37482 20 H 2 pz Ryd( 2p) 0.00012 2.35359 21 H 3 S Val( 1S) 0.72996 -0.09179 22 H 3 S Ryd( 2S) 0.00050 0.47447 23 H 3 px Ryd( 2p) 0.00012 2.35359 24 H 3 py Ryd( 2p) 0.00019 2.37482 25 H 3 pz Ryd( 2p) 0.00019 2.37482 26 H 4 S Val( 1S) 0.72996 -0.09179 27 H 4 S Ryd( 2S) 0.00050 0.47447 28 H 4 px Ryd( 2p) 0.00019 2.37482 29 H 4 py Ryd( 2p) 0.00012 2.35359 30 H 4 pz Ryd( 2p) 0.00019 2.37482 31 C 5 S Cor( 1S) 1.99947 -10.29158 32 C 5 S Val( 2S) 1.11505 -0.47625 33 C 5 S Ryd( 3S) 0.00132 1.10837 34 C 5 S Ryd( 4S) 0.00001 4.13173 35 C 5 px Val( 2p) 1.11811 -0.28832 36 C 5 px Ryd( 3p) 0.00313 0.48236 37 C 5 py Val( 2p) 1.11811 -0.28832 38 C 5 py Ryd( 3p) 0.00313 0.48236 39 C 5 pz Val( 2p) 1.11811 -0.28832 40 C 5 pz Ryd( 3p) 0.00313 0.48236 41 C 5 dxy Ryd( 3d) 0.00114 2.26530 42 C 5 dxz Ryd( 3d) 0.00114 2.26530 43 C 5 dyz Ryd( 3d) 0.00114 2.26530 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85439 45 C 5 dz2 Ryd( 3d) 0.00017 1.85439 46 H 6 S Val( 1S) 0.72996 -0.09179 47 H 6 S Ryd( 2S) 0.00050 0.47447 48 H 6 px Ryd( 2p) 0.00019 2.37482 49 H 6 py Ryd( 2p) 0.00012 2.35359 50 H 6 pz Ryd( 2p) 0.00019 2.37482 51 H 7 S Val( 1S) 0.72996 -0.09179 52 H 7 S Ryd( 2S) 0.00050 0.47447 53 H 7 px Ryd( 2p) 0.00019 2.37482 54 H 7 py Ryd( 2p) 0.00019 2.37482 55 H 7 pz Ryd( 2p) 0.00012 2.35359 56 H 8 S Val( 1S) 0.72996 -0.09179 57 H 8 S Ryd( 2S) 0.00050 0.47447 58 H 8 px Ryd( 2p) 0.00012 2.35359 59 H 8 py Ryd( 2p) 0.00019 2.37482 60 H 8 pz Ryd( 2p) 0.00019 2.37482 61 C 9 S Cor( 1S) 1.99947 -10.29158 62 C 9 S Val( 2S) 1.11505 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10837 64 C 9 S Ryd( 4S) 0.00001 4.13173 65 C 9 px Val( 2p) 1.11811 -0.28832 66 C 9 px Ryd( 3p) 0.00313 0.48236 67 C 9 py Val( 2p) 1.11811 -0.28832 68 C 9 py Ryd( 3p) 0.00313 0.48236 69 C 9 pz Val( 2p) 1.11811 -0.28832 70 C 9 pz Ryd( 3p) 0.00313 0.48236 71 C 9 dxy Ryd( 3d) 0.00114 2.26530 72 C 9 dxz Ryd( 3d) 0.00114 2.26530 73 C 9 dyz Ryd( 3d) 0.00114 2.26530 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85439 75 C 9 dz2 Ryd( 3d) 0.00017 1.85439 76 H 10 S Val( 1S) 0.72996 -0.09179 77 H 10 S Ryd( 2S) 0.00050 0.47447 78 H 10 px Ryd( 2p) 0.00012 2.35359 79 H 10 py Ryd( 2p) 0.00019 2.37482 80 H 10 pz Ryd( 2p) 0.00019 2.37482 81 H 11 S Val( 1S) 0.72996 -0.09179 82 H 11 S Ryd( 2S) 0.00050 0.47447 83 H 11 px Ryd( 2p) 0.00019 2.37482 84 H 11 py Ryd( 2p) 0.00012 2.35359 85 H 11 pz Ryd( 2p) 0.00019 2.37482 86 H 12 S Val( 1S) 0.72996 -0.09179 87 H 12 S Ryd( 2S) 0.00050 0.47447 88 H 12 px Ryd( 2p) 0.00019 2.37482 89 H 12 py Ryd( 2p) 0.00019 2.37482 90 H 12 pz Ryd( 2p) 0.00012 2.35359 91 C 13 S Cor( 1S) 1.99947 -10.29158 92 C 13 S Val( 2S) 1.11505 -0.47625 93 C 13 S Ryd( 3S) 0.00132 1.10837 94 C 13 S Ryd( 4S) 0.00001 4.13173 95 C 13 px Val( 2p) 1.11811 -0.28832 96 C 13 px Ryd( 3p) 0.00313 0.48236 97 C 13 py Val( 2p) 1.11811 -0.28832 98 C 13 py Ryd( 3p) 0.00313 0.48236 99 C 13 pz Val( 2p) 1.11811 -0.28832 100 C 13 pz Ryd( 3p) 0.00313 0.48236 101 C 13 dxy Ryd( 3d) 0.00114 2.26530 102 C 13 dxz Ryd( 3d) 0.00114 2.26530 103 C 13 dyz Ryd( 3d) 0.00114 2.26530 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85439 105 C 13 dz2 Ryd( 3d) 0.00017 1.85439 106 H 14 S Val( 1S) 0.72996 -0.09179 107 H 14 S Ryd( 2S) 0.00050 0.47447 108 H 14 px Ryd( 2p) 0.00019 2.37482 109 H 14 py Ryd( 2p) 0.00019 2.37482 110 H 14 pz Ryd( 2p) 0.00012 2.35359 111 H 15 S Val( 1S) 0.72996 -0.09179 112 H 15 S Ryd( 2S) 0.00050 0.47447 113 H 15 px Ryd( 2p) 0.00012 2.35359 114 H 15 py Ryd( 2p) 0.00019 2.37482 115 H 15 pz Ryd( 2p) 0.00019 2.37482 116 H 16 S Val( 1S) 0.72996 -0.09179 117 H 16 S Ryd( 2S) 0.00050 0.47447 118 H 16 px Ryd( 2p) 0.00019 2.37482 119 H 16 py Ryd( 2p) 0.00012 2.35359 120 H 16 pz Ryd( 2p) 0.00019 2.37482 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25377 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84440 125 N 17 px Val( 2p) 1.34531 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34531 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34531 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77513 131 N 17 dxy Ryd( 3d) 0.00106 2.14138 132 N 17 dxz Ryd( 3d) 0.00106 2.14138 133 N 17 dyz Ryd( 3d) 0.00106 2.14138 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71281 135 N 17 dz2 Ryd( 3d) 0.00070 1.71281 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48334 1.99947 4.46939 0.01449 6.48334 H 2 0.26904 0.00000 0.72996 0.00100 0.73096 H 3 0.26904 0.00000 0.72996 0.00100 0.73096 H 4 0.26904 0.00000 0.72996 0.00100 0.73096 C 5 -0.48334 1.99947 4.46939 0.01449 6.48334 H 6 0.26904 0.00000 0.72996 0.00100 0.73096 H 7 0.26904 0.00000 0.72996 0.00100 0.73096 H 8 0.26904 0.00000 0.72996 0.00100 0.73096 C 9 -0.48334 1.99947 4.46939 0.01449 6.48334 H 10 0.26904 0.00000 0.72996 0.00100 0.73096 H 11 0.26904 0.00000 0.72996 0.00100 0.73096 H 12 0.26904 0.00000 0.72996 0.00100 0.73096 C 13 -0.48334 1.99947 4.46939 0.01449 6.48334 H 14 0.26904 0.00000 0.72996 0.00100 0.73096 H 15 0.26904 0.00000 0.72996 0.00100 0.73096 H 16 0.26904 0.00000 0.72996 0.00100 0.73096 N 17 -0.29510 1.99950 5.28970 0.00591 7.29510 ======================================================================= * 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 41.82963 0.17037 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82963 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17037 ( 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. (1.98452) 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 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 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. (1.98452) 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 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -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. (1.98452) 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 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -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 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 16. (1.98452) 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 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.38( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.63( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 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 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.38( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.63( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 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 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.38( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.63( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 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 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.38( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.63( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -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 0.0202 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.70%)d16.54( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 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%)d16.54( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 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%)d16.54( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2379 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. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -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. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -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 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 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. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - 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 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 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 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 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 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 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 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71148 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71148 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71148 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71148 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71148 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71148 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90690 23(v),120(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71148 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71148 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71148 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 89(v),122(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71148 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71148 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71148 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 67(v),121(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29144 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29144 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29144 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29144 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69102 24. RY*( 3) C 1 0.00145 0.91441 25. RY*( 4) C 1 0.00027 0.83229 26. RY*( 5) C 1 0.00001 2.16157 27. RY*( 6) C 1 0.00001 2.16147 28. RY*( 7) C 1 0.00001 2.16020 29. RY*( 8) C 1 0.00001 1.83166 30. RY*( 9) C 1 0.00001 1.83165 31. RY*( 10) C 1 0.00000 3.88461 32. RY*( 1) H 2 0.00050 0.46975 33. RY*( 2) H 2 0.00006 2.17045 34. RY*( 3) H 2 0.00005 2.16000 35. RY*( 4) H 2 0.00000 2.77245 36. RY*( 1) H 3 0.00050 0.46975 37. RY*( 2) H 3 0.00006 2.17045 38. RY*( 3) H 3 0.00005 2.16000 39. RY*( 4) H 3 0.00000 2.77245 40. RY*( 1) H 4 0.00050 0.46975 41. RY*( 2) H 4 0.00006 2.17045 42. RY*( 3) H 4 0.00005 2.16000 43. RY*( 4) H 4 0.00000 2.77245 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69102 46. RY*( 3) C 5 0.00145 0.91441 47. RY*( 4) C 5 0.00027 0.83229 48. RY*( 5) C 5 0.00001 2.16157 49. RY*( 6) C 5 0.00001 2.16147 50. RY*( 7) C 5 0.00001 2.16020 51. RY*( 8) C 5 0.00001 1.83166 52. RY*( 9) C 5 0.00001 1.83165 53. RY*( 10) C 5 0.00000 3.88461 54. RY*( 1) H 6 0.00050 0.46975 55. RY*( 2) H 6 0.00006 2.17045 56. RY*( 3) H 6 0.00005 2.16000 57. RY*( 4) H 6 0.00000 2.77245 58. RY*( 1) H 7 0.00050 0.46975 59. RY*( 2) H 7 0.00006 2.17045 60. RY*( 3) H 7 0.00005 2.16000 61. RY*( 4) H 7 0.00000 2.77245 62. RY*( 1) H 8 0.00050 0.46975 63. RY*( 2) H 8 0.00006 2.17045 64. RY*( 3) H 8 0.00005 2.16000 65. RY*( 4) H 8 0.00000 2.77245 66. RY*( 1) C 9 0.00304 0.69102 67. RY*( 2) C 9 0.00304 0.69102 68. RY*( 3) C 9 0.00145 0.91441 69. RY*( 4) C 9 0.00027 0.83229 70. RY*( 5) C 9 0.00001 2.16157 71. RY*( 6) C 9 0.00001 2.16147 72. RY*( 7) C 9 0.00001 2.16020 73. RY*( 8) C 9 0.00001 1.83166 74. RY*( 9) C 9 0.00001 1.83165 75. RY*( 10) C 9 0.00000 3.88461 76. RY*( 1) H 10 0.00050 0.46975 77. RY*( 2) H 10 0.00006 2.17045 78. RY*( 3) H 10 0.00005 2.16000 79. RY*( 4) H 10 0.00000 2.77245 80. RY*( 1) H 11 0.00050 0.46975 81. RY*( 2) H 11 0.00006 2.17045 82. RY*( 3) H 11 0.00005 2.16000 83. RY*( 4) H 11 0.00000 2.77245 84. RY*( 1) H 12 0.00050 0.46975 85. RY*( 2) H 12 0.00006 2.17045 86. RY*( 3) H 12 0.00005 2.16000 87. RY*( 4) H 12 0.00000 2.77245 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91441 91. RY*( 4) C 13 0.00027 0.83229 92. RY*( 5) C 13 0.00001 2.16157 93. RY*( 6) C 13 0.00001 2.16147 94. RY*( 7) C 13 0.00001 2.16020 95. RY*( 8) C 13 0.00001 1.83166 96. RY*( 9) C 13 0.00001 1.83165 97. RY*( 10) C 13 0.00000 3.88461 98. RY*( 1) H 14 0.00050 0.46975 99. RY*( 2) H 14 0.00006 2.17045 100. RY*( 3) H 14 0.00005 2.16000 101. RY*( 4) H 14 0.00000 2.77245 102. RY*( 1) H 15 0.00050 0.46975 103. RY*( 2) H 15 0.00006 2.17045 104. RY*( 3) H 15 0.00005 2.16000 105. RY*( 4) H 15 0.00000 2.77245 106. RY*( 1) H 16 0.00050 0.46975 107. RY*( 2) H 16 0.00006 2.17045 108. RY*( 3) H 16 0.00005 2.16000 109. RY*( 4) H 16 0.00000 2.77245 110. RY*( 1) N 17 0.00070 1.71281 111. RY*( 2) N 17 0.00070 1.71281 112. RY*( 3) N 17 0.00062 1.57224 113. RY*( 4) N 17 0.00058 2.12479 114. RY*( 5) N 17 0.00058 2.12479 115. RY*( 6) N 17 0.00058 2.12479 116. RY*( 7) N 17 0.00022 0.78945 117. RY*( 8) N 17 0.00022 0.78945 118. RY*( 9) N 17 0.00022 0.78945 119. RY*( 10) N 17 0.00000 3.84440 120. BD*( 1) C 1 - H 2 0.00459 0.27810 121. BD*( 1) C 1 - H 3 0.00459 0.27810 122. BD*( 1) C 1 - H 4 0.00459 0.27810 123. BD*( 1) C 1 - N 17 0.01803 0.06158 124. BD*( 1) C 5 - H 6 0.00459 0.27810 125. BD*( 1) C 5 - H 7 0.00459 0.27810 126. BD*( 1) C 5 - H 8 0.00459 0.27810 127. BD*( 1) C 5 - N 17 0.01803 0.06158 128. BD*( 1) C 9 - H 10 0.00459 0.27810 129. BD*( 1) C 9 - H 11 0.00459 0.27810 130. BD*( 1) C 9 - H 12 0.00459 0.27810 131. BD*( 1) C 9 - N 17 0.01803 0.06158 132. BD*( 1) C 13 - H 14 0.00459 0.27810 133. BD*( 1) C 13 - H 15 0.00459 0.27810 134. BD*( 1) C 13 - H 16 0.00459 0.27810 135. BD*( 1) C 13 - N 17 0.01803 0.06158 ------------------------------- Total Lewis 41.82963 ( 99.5944%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0013 -0.0009 32.7135 32.7135 32.7135 Low frequencies --- 213.0784 313.6512 313.6512 Diagonal vibrational polarizability: 1.3863185 1.3863185 1.3863185 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 -- 213.0784 313.5942 313.5942 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0270 0.0599 0.0599 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 0.23 -0.23 0.03 -0.20 0.19 0.03 3 1 0.00 -0.20 0.20 0.00 0.20 -0.20 -0.03 -0.20 0.20 4 1 0.20 0.00 -0.20 -0.23 -0.03 0.23 0.16 0.00 -0.16 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 -0.23 -0.03 -0.23 0.16 0.00 0.16 7 1 0.20 -0.20 0.00 0.23 -0.23 -0.03 -0.20 0.19 -0.03 8 1 0.00 0.20 0.20 0.00 0.20 0.20 -0.03 -0.20 -0.20 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 -0.16 -0.16 0.03 -0.23 -0.23 11 1 -0.20 0.00 0.20 -0.20 0.03 0.20 -0.20 0.00 0.20 12 1 0.20 0.20 0.00 0.19 0.20 0.03 0.23 0.23 -0.03 13 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.02 14 1 -0.20 -0.20 0.00 0.19 0.20 -0.03 0.23 0.23 0.03 15 1 0.00 0.20 -0.20 0.00 -0.16 0.16 0.03 -0.23 0.23 16 1 0.20 0.00 0.20 -0.20 0.03 -0.20 -0.20 0.00 -0.20 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 -- 313.5942 363.1987 363.1987 Red. masses -- 1.0333 2.3565 2.3565 Frc consts -- 0.0599 0.1831 0.1831 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 0.14 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 0.14 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 -0.14 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 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 15 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 16 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 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 -- 457.4034 457.4034 457.4034 Red. masses -- 2.3713 2.3713 2.3713 Frc consts -- 0.2923 0.2923 0.2923 IR Inten -- 0.2603 0.2603 0.2603 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 0.00 -0.01 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 -0.13 0.29 0.17 -0.17 0.01 0.01 0.01 0.22 8 1 0.01 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 10 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.03 11 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 12 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.23 13 6 0.10 0.09 0.00 -0.06 0.06 0.16 0.11 -0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 15 1 0.30 0.02 -0.15 0.02 -0.02 0.15 0.19 -0.21 0.03 16 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 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 -- 735.9372 943.0042 943.0042 Red. masses -- 4.0390 2.6863 2.6863 Frc consts -- 1.2889 1.4075 1.4075 IR Inten -- 0.0000 21.4057 21.4057 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 0.14 0.10 4 1 -0.15 -0.13 -0.15 -0.15 -0.13 0.00 0.15 0.11 0.11 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 0.21 0.16 -0.08 7 1 0.15 0.15 -0.13 -0.20 -0.20 0.22 -0.11 -0.11 0.21 8 1 0.13 0.15 -0.15 0.04 0.02 0.06 0.15 0.20 -0.08 9 6 0.15 -0.15 0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 10 1 0.13 -0.15 0.15 -0.17 0.13 -0.04 0.21 -0.10 0.22 11 1 0.15 -0.13 0.15 -0.04 -0.01 0.11 -0.16 0.27 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.24 0.26 0.16 0.01 0.09 13 6 -0.15 0.15 0.15 -0.08 0.11 0.04 -0.08 -0.01 0.02 14 1 -0.15 0.15 0.13 -0.24 0.19 0.27 0.01 0.16 0.09 15 1 -0.13 0.15 0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 16 1 -0.15 0.13 0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.15 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 943.0042 1079.7212 1079.7212 Red. masses -- 2.6863 1.1939 1.1939 Frc consts -- 1.4075 0.8201 0.8201 IR Inten -- 21.4057 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.01 0.04 -0.06 -0.04 0.01 0.03 2 1 0.08 -0.09 0.00 0.24 0.16 0.28 -0.05 -0.18 -0.16 3 1 0.26 0.14 0.22 -0.06 -0.16 0.08 0.22 0.18 0.13 4 1 -0.13 -0.26 -0.22 -0.24 -0.22 -0.08 0.05 -0.06 -0.13 5 6 -0.04 0.05 0.00 0.01 0.04 0.06 -0.04 0.01 -0.03 6 1 -0.13 -0.26 0.22 -0.24 -0.22 0.08 0.05 -0.06 0.13 7 1 0.09 -0.09 0.00 0.24 0.16 -0.28 -0.05 -0.18 0.16 8 1 0.26 0.14 -0.23 -0.06 -0.16 -0.08 0.22 0.18 -0.13 9 6 0.10 -0.10 0.14 -0.01 -0.04 -0.03 0.04 -0.01 -0.06 10 1 0.14 -0.19 0.10 0.06 0.05 0.13 -0.22 0.24 -0.08 11 1 0.18 -0.13 0.09 -0.18 0.22 -0.13 -0.16 0.06 0.08 12 1 -0.04 0.04 -0.12 0.18 -0.05 0.16 0.16 -0.24 0.28 13 6 0.10 -0.10 -0.14 -0.01 -0.04 0.03 0.04 -0.01 0.06 14 1 -0.04 0.04 0.12 0.18 -0.05 -0.16 0.16 -0.24 -0.28 15 1 0.14 -0.19 -0.10 0.06 0.05 -0.13 -0.22 0.24 0.08 16 1 0.18 -0.13 -0.09 -0.18 0.22 0.13 -0.16 0.06 -0.08 17 7 -0.17 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1079.7212 1187.2923 1187.2923 Red. masses -- 1.1939 1.3024 1.3024 Frc consts -- 0.8201 1.0817 1.0817 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 0.11 0.11 0.00 0.19 -0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 -0.22 -0.12 0.20 0.00 0.21 -0.11 -0.23 16 1 -0.11 0.23 0.22 -0.19 0.12 0.00 -0.11 0.21 0.23 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 -- 1305.4828 1305.4828 1305.4828 Red. masses -- 2.0729 2.0729 2.0729 Frc consts -- 2.0815 2.0815 2.0815 IR Inten -- 1.0622 1.0622 1.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.02 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.21 0.01 -0.21 -0.19 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.09 -0.28 0.08 0.26 -0.08 -0.09 -0.10 0.02 4 1 0.07 0.20 0.28 0.26 0.10 -0.06 -0.11 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.16 -0.02 -0.07 -0.23 -0.13 -0.04 7 1 -0.21 0.20 0.00 0.13 0.15 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.04 -0.17 -0.05 -0.12 -0.22 -0.05 9 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 10 1 -0.12 0.18 0.03 0.11 -0.23 0.01 -0.18 0.01 -0.29 11 1 -0.18 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 12 1 0.11 -0.12 0.09 -0.11 0.22 -0.22 -0.25 -0.15 -0.06 13 6 0.06 -0.06 0.01 -0.01 -0.03 0.09 0.08 0.07 0.03 14 1 0.10 -0.11 -0.08 0.23 -0.12 -0.22 -0.15 -0.24 -0.06 15 1 -0.12 0.17 -0.02 -0.01 0.20 -0.14 -0.21 0.13 0.25 16 1 -0.16 0.11 -0.04 -0.24 0.12 0.01 0.02 -0.18 -0.29 17 7 -0.16 0.15 0.01 0.04 0.05 -0.22 -0.15 -0.16 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5056 1455.5056 1455.5056 Red. masses -- 1.1423 1.1423 1.1423 Frc consts -- 1.4259 1.4259 1.4259 IR Inten -- 5.9074 5.9074 5.9074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 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 0.16 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.16 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.01 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.01 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -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 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 10 1 0.01 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 11 1 0.01 -0.03 0.03 0.15 -0.33 0.17 0.13 -0.24 0.10 12 1 -0.01 -0.03 0.02 0.17 -0.17 0.34 0.10 -0.10 0.23 13 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 14 1 -0.03 -0.01 0.02 0.17 -0.17 -0.34 -0.10 0.11 0.23 15 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 16 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 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 -- 1489.6026 1489.6026 1489.6026 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3643 1.3643 1.3643 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 0.03 -0.01 0.02 -0.01 2 1 -0.26 0.26 0.00 0.16 -0.01 0.18 0.12 -0.19 -0.09 3 1 0.14 0.19 -0.07 -0.14 0.14 -0.26 -0.04 -0.22 0.18 4 1 -0.19 -0.15 0.07 0.26 -0.04 -0.30 0.01 0.13 0.10 5 6 -0.02 0.02 0.00 -0.02 -0.01 -0.03 -0.01 0.02 0.01 6 1 0.19 0.14 0.07 0.26 -0.04 0.30 0.02 0.14 -0.10 7 1 0.25 -0.25 0.00 0.16 -0.01 -0.18 0.12 -0.20 0.09 8 1 -0.14 -0.18 -0.06 -0.14 0.14 0.25 -0.05 -0.22 -0.19 9 6 0.02 0.02 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.03 10 1 0.14 -0.19 -0.07 0.14 -0.01 0.10 0.05 0.26 0.30 11 1 -0.18 0.15 0.06 -0.22 0.04 0.19 -0.14 -0.13 0.26 12 1 -0.25 -0.26 0.00 -0.20 -0.12 -0.09 0.00 0.15 -0.18 13 6 -0.02 -0.02 0.00 0.02 0.01 0.01 0.01 -0.02 0.03 14 1 0.25 0.25 0.00 -0.20 -0.12 0.09 0.01 0.16 0.18 15 1 -0.14 0.18 -0.06 0.14 -0.01 -0.10 0.04 0.27 -0.30 16 1 0.19 -0.14 0.07 -0.22 0.04 -0.19 -0.14 -0.14 -0.25 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 -- 1503.9520 1503.9520 1509.0172 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3782 1.3782 1.5758 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 0.26 -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 0.26 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 -0.26 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 0.25 0.25 0.00 -0.08 0.08 0.17 -0.11 0.11 0.24 15 1 -0.15 0.19 -0.06 0.09 0.18 -0.26 -0.24 0.11 0.11 16 1 0.19 -0.15 0.06 -0.18 -0.08 -0.26 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.4574 1534.4574 1534.4574 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4675 1.4675 1.4675 IR Inten -- 53.2115 53.2115 53.2115 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 -0.29 0.00 0.09 0.09 0.19 0.06 0.06 0.12 3 1 -0.20 -0.24 0.06 -0.10 0.17 -0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 0.17 -0.10 -0.27 0.11 -0.06 -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 -0.15 0.09 -0.24 0.13 -0.07 0.19 7 1 0.30 -0.29 0.00 -0.08 -0.08 0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 0.09 -0.15 -0.24 -0.07 0.13 0.19 9 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 -0.17 -0.11 -0.14 -0.25 -0.19 0.25 0.07 11 1 0.12 0.06 -0.17 0.18 0.08 -0.26 0.23 -0.21 -0.03 12 1 0.07 -0.06 0.13 0.11 -0.06 0.18 0.29 0.30 -0.02 13 6 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 -0.14 -0.06 0.11 0.18 0.30 0.29 -0.01 15 1 -0.06 -0.12 0.18 0.08 0.18 -0.26 -0.21 0.23 -0.03 16 1 0.12 0.06 0.18 -0.14 -0.11 -0.25 0.25 -0.19 0.07 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 -- 3089.9674 3089.9674 3089.9674 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7945 5.7945 5.7945 IR Inten -- 1.0683 1.0683 1.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.01 0.00 0.00 0.01 0.01 0.01 2 1 -0.22 -0.22 0.24 0.05 0.05 -0.06 -0.17 -0.17 0.18 3 1 0.24 -0.23 -0.23 -0.06 0.05 0.05 0.17 -0.16 -0.16 4 1 -0.22 0.24 -0.22 0.06 -0.06 0.06 -0.16 0.17 -0.16 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.23 0.24 0.23 0.05 -0.05 -0.05 0.16 -0.17 -0.16 7 1 -0.22 -0.22 -0.24 0.04 0.04 0.05 0.17 0.17 0.18 8 1 0.24 -0.23 0.23 -0.04 0.04 -0.04 -0.17 0.16 -0.16 9 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 10 1 0.05 0.05 -0.05 0.23 0.22 -0.22 0.18 0.17 -0.17 11 1 -0.05 -0.05 -0.05 -0.22 -0.24 -0.22 -0.17 -0.18 -0.17 12 1 -0.05 0.05 0.05 -0.22 0.22 0.23 -0.17 0.17 0.18 13 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 14 1 -0.05 0.05 -0.05 -0.23 0.23 -0.24 0.16 -0.16 0.17 15 1 0.06 0.05 0.05 0.24 0.23 0.23 -0.16 -0.15 -0.15 16 1 -0.05 -0.05 0.05 -0.23 -0.25 0.23 0.15 0.16 -0.15 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 -- 3097.1356 3192.0186 3192.0186 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8336 6.6561 6.6561 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 -0.03 -0.02 0.05 0.02 -0.03 0.01 2 1 -0.16 -0.16 0.17 0.28 0.28 -0.29 0.05 0.04 -0.05 3 1 0.17 -0.16 -0.16 0.17 -0.17 -0.16 -0.12 0.11 0.12 4 1 -0.16 0.17 -0.16 -0.12 0.12 -0.11 -0.16 0.17 -0.16 5 6 -0.01 -0.01 0.01 -0.03 -0.02 -0.05 0.02 -0.03 -0.01 6 1 0.16 -0.17 -0.16 -0.13 0.13 0.12 -0.16 0.17 0.16 7 1 0.16 0.16 0.17 0.28 0.28 0.29 0.05 0.04 0.05 8 1 -0.17 0.16 -0.16 0.17 -0.16 0.15 -0.12 0.12 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.02 -0.01 -0.02 0.03 0.05 10 1 -0.17 -0.16 0.16 -0.17 -0.16 0.16 0.12 0.12 -0.11 11 1 0.16 0.17 0.16 -0.11 -0.12 -0.12 -0.17 -0.17 -0.16 12 1 0.16 -0.16 -0.17 -0.04 0.05 0.05 0.28 -0.28 -0.29 13 6 0.01 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.03 -0.05 14 1 -0.16 0.16 -0.17 -0.04 0.05 -0.05 0.28 -0.28 0.29 15 1 0.17 0.16 0.16 -0.17 -0.16 -0.17 0.12 0.12 0.11 16 1 -0.16 -0.17 0.16 -0.12 -0.13 0.12 -0.17 -0.17 0.16 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 -- 3192.0186 3192.8533 3192.8533 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6561 6.6669 6.6669 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 -0.01 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.21 0.20 0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.20 0.21 -0.21 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.19 -0.21 -0.20 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 0.00 0.01 0.01 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.21 -0.20 0.20 -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 -0.21 -0.20 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 11 1 -0.20 -0.21 -0.21 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 12 1 0.01 0.00 0.00 0.01 0.01 0.00 0.23 -0.23 -0.24 13 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 14 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.23 0.23 -0.24 15 1 0.21 0.20 0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 16 1 0.19 0.21 -0.20 0.20 0.21 -0.20 0.12 0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3196.9801 3196.9801 3196.9801 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6768 6.6768 6.6768 IR Inten -- 0.7774 0.7774 0.7774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.02 -0.04 0.02 -0.02 -0.02 0.04 2 1 0.11 0.12 -0.12 0.12 0.11 -0.12 0.23 0.23 -0.24 3 1 0.24 -0.22 -0.22 -0.13 0.12 0.13 0.13 -0.13 -0.12 4 1 0.11 -0.12 0.12 -0.23 0.24 -0.23 -0.12 0.12 -0.11 5 6 -0.04 0.02 -0.02 0.02 -0.04 -0.02 0.02 0.02 0.04 6 1 0.11 -0.12 -0.12 -0.23 0.24 0.23 0.12 -0.12 -0.11 7 1 0.12 0.13 0.13 0.12 0.11 0.12 -0.23 -0.23 -0.24 8 1 0.24 -0.23 0.23 -0.13 0.12 -0.13 -0.12 0.12 -0.11 9 6 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 -0.02 0.02 0.04 10 1 0.24 0.23 -0.23 0.12 0.11 -0.12 0.13 0.13 -0.12 11 1 0.12 0.13 0.13 0.23 0.24 0.23 -0.12 -0.12 -0.11 12 1 0.11 -0.12 -0.12 -0.13 0.12 0.13 0.23 -0.23 -0.24 13 6 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 0.02 -0.02 0.04 14 1 0.12 -0.12 0.12 -0.12 0.12 -0.12 -0.23 0.23 -0.24 15 1 0.24 0.23 0.23 0.12 0.11 0.12 -0.12 -0.12 -0.11 16 1 0.12 0.13 -0.13 0.22 0.24 -0.22 0.13 0.13 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82806 390.82806 390.82806 X 0.70711 0.70711 0.00000 Y 0.70711 -0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61774 4.61774 4.61774 Zero-point vibrational energy 431989.3 (Joules/Mol) 103.24792 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 306.57 451.19 451.19 451.19 522.56 (Kelvin) 522.56 658.10 658.10 658.10 1058.85 1356.77 1356.77 1356.77 1553.48 1553.48 1553.48 1708.25 1708.25 1878.30 1878.30 1878.30 2094.15 2094.15 2094.15 2143.20 2143.20 2143.20 2163.85 2163.85 2171.14 2207.74 2207.74 2207.74 4445.77 4445.77 4445.77 4456.08 4592.60 4592.60 4592.60 4593.80 4593.80 4599.74 4599.74 4599.74 Zero-point correction= 0.164536 (Hartree/Particle) Thermal correction to Energy= 0.171032 Thermal correction to Enthalpy= 0.171976 Thermal correction to Gibbs Free Energy= 0.138148 Sum of electronic and zero-point Energies= -214.016791 Sum of electronic and thermal Energies= -214.010295 Sum of electronic and thermal Enthalpies= -214.009350 Sum of electronic and thermal Free Energies= -214.043179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.324 24.622 71.199 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.547 18.660 11.719 Vibration 1 0.644 1.821 2.017 Vibration 2 0.701 1.648 1.343 Vibration 3 0.701 1.648 1.343 Vibration 4 0.701 1.648 1.343 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.345 0.774 Vibration 8 0.816 1.345 0.774 Vibration 9 0.816 1.345 0.774 Q Log10(Q) Ln(Q) Total Bot 0.286215D-63 -63.543308 -146.313874 Total V=0 0.137358D+13 12.137855 27.948444 Vib (Bot) 0.156636D-74 -74.805108 -172.245127 Vib (Bot) 1 0.930971D+00 -0.031064 -0.071528 Vib (Bot) 2 0.601723D+00 -0.220603 -0.507958 Vib (Bot) 3 0.601723D+00 -0.220603 -0.507958 Vib (Bot) 4 0.601723D+00 -0.220603 -0.507958 Vib (Bot) 5 0.503579D+00 -0.297933 -0.686015 Vib (Bot) 6 0.503579D+00 -0.297933 -0.686015 Vib (Bot) 7 0.372653D+00 -0.428695 -0.987107 Vib (Bot) 8 0.372653D+00 -0.428695 -0.987107 Vib (Bot) 9 0.372653D+00 -0.428695 -0.987107 Vib (V=0) 0.751719D+01 0.876055 2.017192 Vib (V=0) 1 0.155674D+01 0.192217 0.442596 Vib (V=0) 2 0.128235D+01 0.108006 0.248694 Vib (V=0) 3 0.128235D+01 0.108006 0.248694 Vib (V=0) 4 0.128235D+01 0.108006 0.248694 Vib (V=0) 5 0.120964D+01 0.082657 0.190324 Vib (V=0) 6 0.120964D+01 0.082657 0.190324 Vib (V=0) 7 0.112359D+01 0.050610 0.116533 Vib (V=0) 8 0.112359D+01 0.050610 0.116533 Vib (V=0) 9 0.112359D+01 0.050610 0.116533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728859D+04 3.862644 8.894066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000126629 2 1 0.000000000 0.000058416 0.000076141 3 1 -0.000050590 -0.000029208 0.000076141 4 1 0.000050590 -0.000029208 0.000076141 5 6 0.000000000 0.000119387 0.000042210 6 1 -0.000050590 -0.000081523 0.000002157 7 1 0.000000000 -0.000052315 -0.000080455 8 1 0.000050590 -0.000081523 0.000002157 9 6 0.000103392 -0.000059693 0.000042210 10 1 -0.000045306 0.000084573 0.000002157 11 1 -0.000045306 0.000026157 -0.000080455 12 1 -0.000095896 -0.000003051 0.000002157 13 6 -0.000103392 -0.000059693 0.000042210 14 1 0.000095896 -0.000003051 0.000002157 15 1 0.000045306 0.000026157 -0.000080455 16 1 0.000045306 0.000084573 0.000002157 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126629 RMS 0.000058521 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 --- 0.00173 0.00395 0.00395 0.00395 0.01089 Eigenvalues --- 0.01089 0.01726 0.01726 0.01726 0.05314 Eigenvalues --- 0.06412 0.06412 0.06412 0.06913 0.06913 Eigenvalues --- 0.06913 0.07929 0.07929 0.10845 0.10845 Eigenvalues --- 0.10845 0.11248 0.11248 0.11248 0.13277 Eigenvalues --- 0.13277 0.19525 0.19525 0.19525 0.23893 Eigenvalues --- 0.42354 0.42354 0.42354 0.61550 0.66990 Eigenvalues --- 0.66990 0.66990 0.78020 0.78020 0.78020 Eigenvalues --- 0.90738 0.90738 0.90738 0.94226 0.94226 Angle between quadratic step and forces= 55.67 degrees. ClnCor: largest displacement from symmetrization is 6.26D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.79D-15 for atom 14. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85236 -0.00013 0.00000 0.00017 0.00017 2.85253 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94880 0.00006 0.00000 0.00001 0.00001 1.94881 Z2 3.51928 0.00008 0.00000 0.00088 0.00088 3.52015 X3 -1.68771 -0.00005 0.00000 -0.00001 -0.00001 -1.68772 Y3 -0.97440 -0.00003 0.00000 0.00000 0.00000 -0.97441 Z3 3.51928 0.00008 0.00000 0.00088 0.00088 3.52015 X4 1.68771 0.00005 0.00000 0.00001 0.00001 1.68772 Y4 -0.97440 -0.00003 0.00000 0.00000 0.00000 -0.97441 Z4 3.51928 0.00008 0.00000 0.00088 0.00088 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68923 0.00012 0.00000 -0.00016 -0.00016 -2.68939 Z5 -0.95079 0.00004 0.00000 -0.00006 -0.00006 -0.95084 X6 -1.68771 -0.00005 0.00000 -0.00001 -0.00001 -1.68772 Y6 -3.64281 -0.00008 0.00000 -0.00083 -0.00083 -3.64364 Z6 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66840 -0.00005 0.00000 -0.00082 -0.00082 -2.66923 Z7 -3.01044 -0.00008 0.00000 -0.00030 -0.00030 -3.01074 X8 1.68771 0.00005 0.00000 0.00001 0.00001 1.68772 Y8 -3.64281 -0.00008 0.00000 -0.00083 -0.00083 -3.64364 Z8 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X9 -2.32894 0.00010 0.00000 -0.00014 -0.00014 -2.32908 Y9 1.34461 -0.00006 0.00000 0.00008 0.00008 1.34469 Z9 -0.95079 0.00004 0.00000 -0.00006 -0.00006 -0.95084 X10 -2.31091 -0.00005 0.00000 -0.00071 -0.00071 -2.31162 Y10 3.28301 0.00008 0.00000 0.00042 0.00042 3.28343 Z10 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X11 -2.31091 -0.00005 0.00000 -0.00071 -0.00071 -2.31162 Y11 1.33420 0.00003 0.00000 0.00041 0.00041 1.33461 Z11 -3.01044 -0.00008 0.00000 -0.00030 -0.00030 -3.01074 X12 -3.99862 -0.00010 0.00000 -0.00072 -0.00072 -3.99934 Y12 0.35980 0.00000 0.00000 0.00041 0.00041 0.36021 Z12 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X13 2.32894 -0.00010 0.00000 0.00014 0.00014 2.32908 Y13 1.34461 -0.00006 0.00000 0.00008 0.00008 1.34469 Z13 -0.95079 0.00004 0.00000 -0.00006 -0.00006 -0.95084 X14 3.99862 0.00010 0.00000 0.00072 0.00072 3.99934 Y14 0.35980 0.00000 0.00000 0.00041 0.00041 0.36021 Z14 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X15 2.31091 0.00005 0.00000 0.00071 0.00071 2.31162 Y15 1.33420 0.00003 0.00000 0.00041 0.00041 1.33461 Z15 -3.01044 -0.00008 0.00000 -0.00030 -0.00030 -3.01074 X16 2.31091 0.00005 0.00000 0.00071 0.00071 2.31162 Y16 3.28301 0.00008 0.00000 0.00042 0.00042 3.28343 Z16 -0.25442 0.00000 0.00000 -0.00029 -0.00029 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-3.604280D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 12:55:03 2019.