Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1428. 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 23-May-2019 ****************************************** %chk=C:\Users\fp3817\OneDrive - Imperial College London\2ndYearLab\N(CH3)4_freq. chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50936 H 0.89335 -0.51577 1.86225 H 0. 1.03155 1.86225 H -0.89335 -0.51577 1.86225 C 0. -1.42304 -0.50312 H -0.89335 -1.92767 -0.13448 H 0. -1.4119 -1.5933 H 0.89335 -1.92767 -0.13448 C -1.23238 0.71152 -0.50312 H -1.22274 1.7375 -0.13448 H -1.22274 0.70595 -1.5933 H -2.11609 0.19018 -0.13448 C 1.23238 0.71152 -0.50312 H 2.11609 0.19018 -0.13448 H 1.22274 0.70595 -1.5933 H 1.22274 1.7375 -0.13448 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 1.509357 2 1 0 0.893345 -0.515773 1.862253 3 1 0 0.000000 1.031546 1.862253 4 1 0 -0.893345 -0.515773 1.862253 5 6 0 0.000000 -1.423035 -0.503119 6 1 0 -0.893345 -1.927673 -0.134476 7 1 0 0.000000 -1.411900 -1.593302 8 1 0 0.893345 -1.927673 -0.134476 9 6 0 -1.232385 0.711518 -0.503119 10 1 0 -1.222742 1.737496 -0.134476 11 1 0 -1.222742 0.705950 -1.593302 12 1 0 -2.116087 0.190177 -0.134476 13 6 0 1.232385 0.711518 -0.503119 14 1 0 2.116087 0.190177 -0.134476 15 1 0 1.222742 0.705950 -1.593302 16 1 0 1.222742 1.737496 -0.134476 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090240 0.000000 3 H 1.090240 1.786690 0.000000 4 H 1.090240 1.786690 1.786690 0.000000 5 C 2.464770 2.686294 3.408806 2.686294 0.000000 6 H 2.686294 3.028638 3.679942 2.445483 1.090240 7 H 3.408806 3.679942 4.232173 3.679942 1.090240 8 H 2.686294 2.445483 3.679942 3.028638 1.090240 9 C 2.464770 3.408806 2.686294 2.686294 2.464770 10 H 2.686294 3.679942 2.445483 3.028638 3.408806 11 H 3.408806 4.232173 3.679942 3.679942 2.686294 12 H 2.686294 3.679942 3.028638 2.445483 2.686294 13 C 2.464770 2.686294 2.686294 3.408806 2.464770 14 H 2.686294 2.445483 3.028638 3.679942 2.686294 15 H 3.408806 3.679942 3.679942 4.232173 2.686294 16 H 2.686294 3.028638 2.445483 3.679942 3.408806 17 N 1.509357 2.128867 2.128867 2.128867 1.509357 6 7 8 9 10 6 H 0.000000 7 H 1.786690 0.000000 8 H 1.786690 1.786690 0.000000 9 C 2.686294 2.686294 3.408806 0.000000 10 H 3.679942 3.679942 4.232173 1.090240 0.000000 11 H 3.028638 2.445483 3.679942 1.090240 1.786690 12 H 2.445483 3.028638 3.679942 1.090240 1.786690 13 C 3.408806 2.686294 2.686294 2.464770 2.686294 14 H 3.679942 3.028638 2.445483 3.408806 3.679942 15 H 3.679942 2.445483 3.028638 2.686294 3.028638 16 H 4.232173 3.679942 3.679942 2.686294 2.445483 17 N 2.128867 2.128867 2.128867 1.509357 2.128867 11 12 13 14 15 11 H 0.000000 12 H 1.786690 0.000000 13 C 2.686294 3.408806 0.000000 14 H 3.679942 4.232173 1.090240 0.000000 15 H 2.445483 3.679942 1.090240 1.786690 0.000000 16 H 3.028638 3.679942 1.090240 1.786690 1.786690 17 N 2.128867 2.128867 1.509357 2.128867 2.128867 16 17 16 H 0.000000 17 N 2.128867 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 0.871428 0.871428 0.871428 2 1 0 1.496299 0.232918 1.496299 3 1 0 1.496299 1.496299 0.232918 4 1 0 0.232918 1.496299 1.496299 5 6 0 -0.871428 -0.871428 0.871428 6 1 0 -1.496299 -0.232918 1.496299 7 1 0 -1.496299 -1.496299 0.232918 8 1 0 -0.232918 -1.496299 1.496299 9 6 0 -0.871428 0.871428 -0.871428 10 1 0 -0.232918 1.496299 -1.496299 11 1 0 -1.496299 0.232918 -1.496299 12 1 0 -1.496299 1.496299 -0.232918 13 6 0 0.871428 -0.871428 -0.871428 14 1 0 1.496299 -1.496299 -0.232918 15 1 0 0.232918 -1.496299 -1.496299 16 1 0 1.496299 -0.232918 -1.496299 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178055 4.6178055 4.6178055 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 213.0949216702 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) = -214.181326385 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.10D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.32D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41438 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92556 -0.92556 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13307 -0.06860 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01165 -0.01165 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03885 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29163 0.29163 0.29163 0.29677 Alpha virt. eigenvalues -- 0.29677 0.37130 0.44837 0.44837 0.44837 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62476 0.62476 Alpha virt. eigenvalues -- 0.62476 0.67852 0.67852 0.67852 0.67957 Alpha virt. eigenvalues -- 0.72993 0.73110 0.73110 0.73110 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77910 0.77910 0.77910 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27501 1.27501 1.27501 1.30291 Alpha virt. eigenvalues -- 1.30291 1.30291 1.58818 1.61887 1.61887 Alpha virt. eigenvalues -- 1.61887 1.63906 1.63906 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82218 1.82218 1.82218 1.83655 Alpha virt. eigenvalues -- 1.86842 1.86842 1.86842 1.90601 1.91306 Alpha virt. eigenvalues -- 1.91306 1.91306 1.92352 1.92352 2.10490 Alpha virt. eigenvalues -- 2.10490 2.10490 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47221 2.47824 2.47824 2.47824 2.66391 Alpha virt. eigenvalues -- 2.66391 2.66391 2.71258 2.71258 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95965 3.03744 3.03744 Alpha virt. eigenvalues -- 3.03744 3.20507 3.20507 3.20507 3.23313 Alpha virt. eigenvalues -- 3.23313 3.23313 3.32435 3.32435 3.96322 Alpha virt. eigenvalues -- 4.31134 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41438 -10.41438 -10.41438 -10.41436 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 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00107 18 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 20 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00107 23 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 24 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00107 28 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 29 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 34 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 38 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 41 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 46 6 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 47 2S -0.00004 -0.00196 -0.00096 0.00096 0.00107 48 3PX -0.00004 0.00002 -0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00107 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 57 2S -0.00004 -0.00096 -0.00196 0.00096 0.00107 58 3PX -0.00002 -0.00008 -0.00011 0.00008 0.00003 59 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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0.19520 55 3PZ -0.19120 -0.19120 -0.26632 0.27829 0.20478 56 8 H 1S 0.36240 -0.22524 0.22524 0.04321 -0.38839 57 2S 0.22199 -0.14620 0.14620 0.03712 -0.33369 58 3PX -0.26632 0.19120 -0.19120 -0.03820 0.34339 59 3PY 0.27536 -0.22317 0.20937 0.02867 -0.31895 60 3PZ -0.27536 0.20937 -0.22317 -0.04212 0.31746 61 9 C 1S 0.01842 -0.01842 0.01842 0.00000 0.00000 62 2S 0.00378 -0.00378 0.00378 0.00000 0.00000 63 2PX -0.40992 -0.10539 0.10539 -0.03808 0.34233 64 2PY -0.10539 -0.40992 -0.10539 -0.31551 0.13819 65 2PZ 0.10539 -0.10539 -0.40992 -0.27743 -0.20414 66 3S -0.30686 0.30686 -0.30686 0.00000 0.00000 67 3PX -0.33720 -0.00253 0.00253 -0.02996 0.26933 68 3PY -0.00253 -0.33720 -0.00253 -0.24823 0.10872 69 3PZ 0.00253 -0.00253 -0.33720 -0.21827 -0.16061 70 4XX 0.04298 -0.06853 0.06853 0.00441 -0.03962 71 4YY 0.06853 -0.04298 0.06853 -0.03652 0.01599 72 4ZZ 0.06853 -0.06853 0.04298 0.03211 0.02363 73 4XY -0.14470 0.14470 0.55096 0.41841 0.30789 74 4XZ 0.14470 0.55096 0.14470 0.47584 -0.20841 75 4YZ 0.55096 0.14470 -0.14470 0.05743 -0.51629 76 10 H 1S 0.36240 0.22524 -0.22524 0.04321 -0.38839 77 2S 0.22199 0.14620 -0.14620 0.03712 -0.33369 78 3PX -0.26632 -0.19120 0.19120 -0.03820 0.34339 79 3PY -0.27536 -0.22317 0.20937 -0.02867 0.31895 80 3PZ 0.27536 0.20937 -0.22317 0.04212 -0.31746 81 11 H 1S -0.22524 -0.36240 -0.22524 -0.35796 0.15678 82 2S -0.14620 -0.22199 -0.14620 -0.30755 0.13470 83 3PX -0.22317 -0.27536 -0.20937 -0.29598 0.12225 84 3PY -0.19120 -0.26632 -0.19120 -0.31649 0.13861 85 3PZ -0.20937 -0.27536 -0.22317 -0.29056 0.13464 86 12 H 1S -0.22524 0.22524 0.36240 0.31476 0.23161 87 2S -0.14620 0.14620 0.22199 0.27043 0.19899 88 3PX -0.22317 0.20937 0.27536 0.26188 0.18431 89 3PY 0.20937 -0.22317 -0.27536 -0.25387 -0.19520 90 3PZ 0.19120 -0.19120 -0.26632 -0.27829 -0.20478 91 13 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 92 2S -0.00378 0.00378 0.00378 0.00000 0.00000 93 2PX -0.40992 -0.10539 -0.10539 0.03808 -0.34233 94 2PY -0.10539 -0.40992 0.10539 0.31551 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0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21392 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00026 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 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21392 112 2S 0.09195 0.10133 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 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21392 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 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 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64206 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69693 4 2PY 0.69693 5 2PZ 0.69693 6 3S 0.60782 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52574 17 2S 0.28076 18 3PX 0.00420 19 3PY 0.00345 20 3PZ 0.00420 21 3 H 1S 0.52574 22 2S 0.28076 23 3PX 0.00420 24 3PY 0.00420 25 3PZ 0.00345 26 4 H 1S 0.52574 27 2S 0.28076 28 3PX 0.00345 29 3PY 0.00420 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69693 34 2PY 0.69693 35 2PZ 0.69693 36 3S 0.60782 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52574 47 2S 0.28076 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52574 52 2S 0.28076 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52574 57 2S 0.28076 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69693 64 2PY 0.69693 65 2PZ 0.69693 66 3S 0.60782 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52574 77 2S 0.28076 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52574 82 2S 0.28076 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52574 87 2S 0.28076 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69693 94 2PY 0.69693 95 2PZ 0.69693 96 3S 0.60782 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52574 107 2S 0.28076 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52574 112 2S 0.28076 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52574 117 2S 0.28076 118 3PX 0.00420 119 3PY 0.00345 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82473 124 2PY 0.82473 125 2PZ 0.82473 126 3S 0.88661 127 3PX 0.41435 128 3PY 0.41435 129 3PZ 0.41435 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 4.928740 0.390109 0.390109 0.390109 -0.045913 -0.002992 2 H 0.390109 0.499884 -0.023031 -0.023031 -0.002992 -0.000390 3 H 0.390109 -0.023031 0.499884 -0.023031 0.003864 0.000011 4 H 0.390109 -0.023031 -0.023031 0.499884 -0.002992 0.003158 5 C -0.045913 -0.002992 0.003864 -0.002992 4.928740 0.390109 6 H -0.002992 -0.000390 0.000011 0.003158 0.390109 0.499884 7 H 0.003864 0.000011 -0.000193 0.000011 0.390109 -0.023031 8 H -0.002992 0.003158 0.000011 -0.000390 0.390109 -0.023031 9 C -0.045913 0.003864 -0.002992 -0.002992 -0.045913 -0.002992 10 H -0.002992 0.000011 0.003158 -0.000390 0.003864 0.000011 11 H 0.003864 -0.000193 0.000011 0.000011 -0.002992 -0.000390 12 H -0.002992 0.000011 -0.000390 0.003158 -0.002992 0.003158 13 C -0.045913 -0.002992 -0.002992 0.003864 -0.045913 0.003864 14 H -0.002992 0.003158 -0.000390 0.000011 -0.002992 0.000011 15 H 0.003864 0.000011 0.000011 -0.000193 -0.002992 0.000011 16 H -0.002992 -0.000390 0.003158 0.000011 0.003864 -0.000193 17 N 0.240652 -0.028843 -0.028843 -0.028843 0.240652 -0.028843 7 8 9 10 11 12 1 C 0.003864 -0.002992 -0.045913 -0.002992 0.003864 -0.002992 2 H 0.000011 0.003158 0.003864 0.000011 -0.000193 0.000011 3 H -0.000193 0.000011 -0.002992 0.003158 0.000011 -0.000390 4 H 0.000011 -0.000390 -0.002992 -0.000390 0.000011 0.003158 5 C 0.390109 0.390109 -0.045913 0.003864 -0.002992 -0.002992 6 H -0.023031 -0.023031 -0.002992 0.000011 -0.000390 0.003158 7 H 0.499884 -0.023031 -0.002992 0.000011 0.003158 -0.000390 8 H -0.023031 0.499884 0.003864 -0.000193 0.000011 0.000011 9 C -0.002992 0.003864 4.928740 0.390109 0.390109 0.390109 10 H 0.000011 -0.000193 0.390109 0.499884 -0.023031 -0.023031 11 H 0.003158 0.000011 0.390109 -0.023031 0.499884 -0.023031 12 H -0.000390 0.000011 0.390109 -0.023031 -0.023031 0.499884 13 C -0.002992 -0.002992 -0.045913 -0.002992 -0.002992 0.003864 14 H -0.000390 0.003158 0.003864 0.000011 0.000011 -0.000193 15 H 0.003158 -0.000390 -0.002992 -0.000390 0.003158 0.000011 16 H 0.000011 0.000011 -0.002992 0.003158 -0.000390 0.000011 17 N -0.028843 -0.028843 0.240652 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045913 -0.002992 0.003864 -0.002992 0.240652 2 H -0.002992 0.003158 0.000011 -0.000390 -0.028843 3 H -0.002992 -0.000390 0.000011 0.003158 -0.028843 4 H 0.003864 0.000011 -0.000193 0.000011 -0.028843 5 C -0.045913 -0.002992 -0.002992 0.003864 0.240652 6 H 0.003864 0.000011 0.000011 -0.000193 -0.028843 7 H -0.002992 -0.000390 0.003158 0.000011 -0.028843 8 H -0.002992 0.003158 -0.000390 0.000011 -0.028843 9 C -0.045913 0.003864 -0.002992 -0.002992 0.240652 10 H -0.002992 0.000011 -0.000390 0.003158 -0.028843 11 H -0.002992 0.000011 0.003158 -0.000390 -0.028843 12 H 0.003864 -0.000193 0.000011 0.000011 -0.028843 13 C 4.928740 0.390109 0.390109 0.390109 0.240652 14 H 0.390109 0.499884 -0.023031 -0.023031 -0.028843 15 H 0.390109 -0.023031 0.499884 -0.023031 -0.028843 16 H 0.390109 -0.023031 -0.023031 0.499884 -0.028843 17 N 0.240652 -0.028843 -0.028843 -0.028843 6.780748 Mulliken charges: 1 1 C -0.195623 2 H 0.181645 3 H 0.181645 4 H 0.181645 5 C -0.195623 6 H 0.181645 7 H 0.181645 8 H 0.181645 9 C -0.195623 10 H 0.181645 11 H 0.181645 12 H 0.181645 13 C -0.195623 14 H 0.181645 15 H 0.181645 16 H 0.181645 17 N -0.397245 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349311 5 C 0.349311 9 C 0.349311 13 C 0.349311 17 N -0.397245 APT charges: 1 1 C 0.190584 2 H 0.049951 3 H 0.049951 4 H 0.049951 5 C 0.190584 6 H 0.049951 7 H 0.049951 8 H 0.049951 9 C 0.190584 10 H 0.049951 11 H 0.049951 12 H 0.049951 13 C 0.190584 14 H 0.049951 15 H 0.049951 16 H 0.049951 17 N -0.361753 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340438 5 C 0.340438 9 C 0.340438 13 C 0.340438 17 N -0.361753 Electronic spatial extent (au): = 447.0943 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= -25.8388 YY= -25.8388 ZZ= -25.8388 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= 0.9825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0876 YYYY= -181.0876 ZZZZ= -181.0876 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9819 XXZZ= -53.9819 YYZZ= -53.9819 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130949216702D+02 E-N=-9.116492943799D+02 KE= 2.120110372351D+02 Symmetry A KE= 8.621726749332D+01 Symmetry B1 KE= 4.193125658060D+01 Symmetry B2 KE= 4.193125658060D+01 Symmetry B3 KE= 4.193125658060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648797 21.960528 2 (T2)--O -10.414378 15.884884 3 (T2)--O -10.414378 15.884884 4 (T2)--O -10.414378 15.884884 5 (A1)--O -10.414360 15.880954 6 (A1)--O -1.196505 1.779454 7 (T2)--O -0.925564 1.425098 8 (T2)--O -0.925564 1.425098 9 (T2)--O -0.925564 1.425098 10 (A1)--O -0.807436 1.477415 11 (T2)--O -0.698972 1.209761 12 (T2)--O -0.698972 1.209761 13 (T2)--O -0.698972 1.209761 14 (E)--O -0.622471 1.005141 15 (E)--O -0.622471 1.005141 16 (T1)--O -0.580330 1.123482 17 (T1)--O -0.580330 1.123482 18 (T1)--O -0.580330 1.123482 19 (T2)--O -0.579343 1.322403 20 (T2)--O -0.579343 1.322403 21 (T2)--O -0.579343 1.322403 22 (A1)--V -0.133069 1.097378 23 (A1)--V -0.068605 1.894153 24 (T2)--V -0.066640 1.236460 25 (T2)--V -0.066640 1.236460 26 (T2)--V -0.066640 1.236460 27 (T2)--V -0.026319 1.422973 28 (T2)--V -0.026319 1.422973 29 (T2)--V -0.026319 1.422973 30 (E)--V -0.011651 0.925574 31 (E)--V -0.011651 0.925574 32 (T2)--V -0.004282 1.251168 33 (T2)--V -0.004282 1.251168 34 (T2)--V -0.004282 1.251168 35 (T1)--V 0.038853 1.082514 36 (T1)--V 0.038853 1.082514 37 (T1)--V 0.038853 1.082514 38 (T2)--V 0.291631 1.860923 39 (T2)--V 0.291631 1.860923 40 (T2)--V 0.291631 1.860923 41 (E)--V 0.296765 1.612364 42 (E)--V 0.296765 1.612364 43 (A1)--V 0.371303 2.562631 44 (T2)--V 0.448371 1.799443 45 (T2)--V 0.448371 1.799443 46 (T2)--V 0.448371 1.799443 47 (T2)--V 0.548205 2.690554 48 (T2)--V 0.548205 2.690554 49 (T2)--V 0.548205 2.690554 50 (T1)--V 0.624762 2.184808 51 (T1)--V 0.624762 2.184808 52 (T1)--V 0.624762 2.184808 53 (T1)--V 0.678522 2.038649 54 (T1)--V 0.678522 2.038649 55 (T1)--V 0.678522 2.038649 56 (A1)--V 0.679572 2.465133 57 (A1)--V 0.729931 2.008434 58 (T2)--V 0.731097 2.542634 59 (T2)--V 0.731097 2.542634 60 (T2)--V 0.731097 2.542634 61 (E)--V 0.738191 2.409527 62 (E)--V 0.738191 2.409527 63 (T2)--V 0.779102 2.514810 64 (T2)--V 0.779102 2.514810 65 (T2)--V 0.779102 2.514810 66 (E)--V 1.035873 2.366875 67 (E)--V 1.035873 2.366875 68 (T2)--V 1.275014 2.475928 69 (T2)--V 1.275014 2.475928 70 (T2)--V 1.275014 2.475928 71 (T1)--V 1.302913 2.559985 72 (T1)--V 1.302913 2.559985 73 (T1)--V 1.302913 2.559985 74 (A1)--V 1.588177 3.270426 75 (T2)--V 1.618872 3.118475 76 (T2)--V 1.618872 3.118475 77 (T2)--V 1.618872 3.118475 78 (E)--V 1.639059 2.948536 79 (E)--V 1.639059 2.948536 80 (T2)--V 1.692788 3.372471 81 (T2)--V 1.692788 3.372471 82 (T2)--V 1.692788 3.372471 83 (T1)--V 1.822178 2.892584 84 (T1)--V 1.822178 2.892584 85 (T1)--V 1.822178 2.892584 86 (A2)--V 1.836551 2.834194 87 (T2)--V 1.868425 3.234776 88 (T2)--V 1.868425 3.234776 89 (T2)--V 1.868425 3.234776 90 (A1)--V 1.906013 3.699030 91 (T1)--V 1.913057 3.202155 92 (T1)--V 1.913057 3.202155 93 (T1)--V 1.913057 3.202155 94 (E)--V 1.923516 3.138704 95 (E)--V 1.923516 3.138704 96 (T2)--V 2.104901 3.465483 97 (T2)--V 2.104901 3.465483 98 (T2)--V 2.104901 3.465483 99 (T1)--V 2.218214 3.347366 100 (T1)--V 2.218214 3.347366 101 (T1)--V 2.218214 3.347366 102 (E)--V 2.407206 3.679554 103 (E)--V 2.407206 3.679554 104 (T2)--V 2.441367 3.627313 105 (T2)--V 2.441367 3.627313 106 (T2)--V 2.441367 3.627313 107 (A1)--V 2.472206 3.568501 108 (T2)--V 2.478235 3.769443 109 (T2)--V 2.478235 3.769443 110 (T2)--V 2.478235 3.769443 111 (T1)--V 2.663915 3.788258 112 (T1)--V 2.663915 3.788258 113 (T1)--V 2.663915 3.788258 114 (E)--V 2.712583 4.020626 115 (E)--V 2.712583 4.020626 116 (T2)--V 2.752655 4.201827 117 (T2)--V 2.752655 4.201827 118 (T2)--V 2.752655 4.201827 119 (A1)--V 2.959650 4.909139 120 (T2)--V 3.037437 4.951100 121 (T2)--V 3.037437 4.951100 122 (T2)--V 3.037437 4.951100 123 (T1)--V 3.205073 5.056230 124 (T1)--V 3.205073 5.056230 125 (T1)--V 3.205073 5.056230 126 (T2)--V 3.233129 5.098727 127 (T2)--V 3.233129 5.098727 128 (T2)--V 3.233129 5.098727 129 (E)--V 3.324351 5.146768 130 (E)--V 3.324351 5.146768 131 (A1)--V 3.963222 10.541499 132 (A1)--V 4.311337 10.095498 133 (T2)--V 4.331707 10.115470 134 (T2)--V 4.331707 10.115470 135 (T2)--V 4.331707 10.115470 Total kinetic energy from orbitals= 2.120110372351D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29169 2 C 1 S Val( 2S) 1.11520 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10833 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.11810 -0.28839 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11810 -0.28839 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11810 -0.28839 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26498 12 C 1 dxz Ryd( 3d) 0.00114 2.26498 13 C 1 dyz Ryd( 3d) 0.00114 2.26498 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85421 15 C 1 dz2 Ryd( 3d) 0.00017 1.85421 16 H 2 S Val( 1S) 0.72991 -0.09198 17 H 2 S Ryd( 2S) 0.00050 0.47460 18 H 2 px Ryd( 2p) 0.00019 2.37447 19 H 2 py Ryd( 2p) 0.00012 2.35332 20 H 2 pz Ryd( 2p) 0.00019 2.37447 21 H 3 S Val( 1S) 0.72991 -0.09198 22 H 3 S Ryd( 2S) 0.00050 0.47460 23 H 3 px Ryd( 2p) 0.00019 2.37447 24 H 3 py Ryd( 2p) 0.00019 2.37447 25 H 3 pz Ryd( 2p) 0.00012 2.35332 26 H 4 S Val( 1S) 0.72991 -0.09198 27 H 4 S Ryd( 2S) 0.00050 0.47460 28 H 4 px Ryd( 2p) 0.00012 2.35332 29 H 4 py Ryd( 2p) 0.00019 2.37447 30 H 4 pz Ryd( 2p) 0.00019 2.37447 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11520 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10833 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 1.11810 -0.28839 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11810 -0.28839 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11810 -0.28839 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26498 42 C 5 dxz Ryd( 3d) 0.00114 2.26498 43 C 5 dyz Ryd( 3d) 0.00114 2.26498 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85421 45 C 5 dz2 Ryd( 3d) 0.00017 1.85421 46 H 6 S Val( 1S) 0.72991 -0.09198 47 H 6 S Ryd( 2S) 0.00050 0.47460 48 H 6 px Ryd( 2p) 0.00019 2.37447 49 H 6 py Ryd( 2p) 0.00012 2.35332 50 H 6 pz Ryd( 2p) 0.00019 2.37447 51 H 7 S Val( 1S) 0.72991 -0.09198 52 H 7 S Ryd( 2S) 0.00050 0.47460 53 H 7 px Ryd( 2p) 0.00019 2.37447 54 H 7 py Ryd( 2p) 0.00019 2.37447 55 H 7 pz Ryd( 2p) 0.00012 2.35332 56 H 8 S Val( 1S) 0.72991 -0.09198 57 H 8 S Ryd( 2S) 0.00050 0.47460 58 H 8 px Ryd( 2p) 0.00012 2.35332 59 H 8 py Ryd( 2p) 0.00019 2.37447 60 H 8 pz Ryd( 2p) 0.00019 2.37447 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11520 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10833 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 1.11810 -0.28839 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11810 -0.28839 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11810 -0.28839 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26498 72 C 9 dxz Ryd( 3d) 0.00114 2.26498 73 C 9 dyz Ryd( 3d) 0.00114 2.26498 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85421 75 C 9 dz2 Ryd( 3d) 0.00017 1.85421 76 H 10 S Val( 1S) 0.72991 -0.09198 77 H 10 S Ryd( 2S) 0.00050 0.47460 78 H 10 px Ryd( 2p) 0.00012 2.35332 79 H 10 py Ryd( 2p) 0.00019 2.37447 80 H 10 pz Ryd( 2p) 0.00019 2.37447 81 H 11 S Val( 1S) 0.72991 -0.09198 82 H 11 S Ryd( 2S) 0.00050 0.47460 83 H 11 px Ryd( 2p) 0.00019 2.37447 84 H 11 py Ryd( 2p) 0.00012 2.35332 85 H 11 pz Ryd( 2p) 0.00019 2.37447 86 H 12 S Val( 1S) 0.72991 -0.09198 87 H 12 S Ryd( 2S) 0.00050 0.47460 88 H 12 px Ryd( 2p) 0.00019 2.37447 89 H 12 py Ryd( 2p) 0.00019 2.37447 90 H 12 pz Ryd( 2p) 0.00012 2.35332 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11520 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 1.11810 -0.28839 96 C 13 px Ryd( 3p) 0.00313 0.48240 97 C 13 py Val( 2p) 1.11810 -0.28839 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11810 -0.28839 100 C 13 pz Ryd( 3p) 0.00313 0.48240 101 C 13 dxy Ryd( 3d) 0.00114 2.26498 102 C 13 dxz Ryd( 3d) 0.00114 2.26498 103 C 13 dyz Ryd( 3d) 0.00114 2.26498 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85421 105 C 13 dz2 Ryd( 3d) 0.00017 1.85421 106 H 14 S Val( 1S) 0.72991 -0.09198 107 H 14 S Ryd( 2S) 0.00050 0.47460 108 H 14 px Ryd( 2p) 0.00019 2.37447 109 H 14 py Ryd( 2p) 0.00019 2.37447 110 H 14 pz Ryd( 2p) 0.00012 2.35332 111 H 15 S Val( 1S) 0.72991 -0.09198 112 H 15 S Ryd( 2S) 0.00050 0.47460 113 H 15 px Ryd( 2p) 0.00012 2.35332 114 H 15 py Ryd( 2p) 0.00019 2.37447 115 H 15 pz Ryd( 2p) 0.00019 2.37447 116 H 16 S Val( 1S) 0.72991 -0.09198 117 H 16 S Ryd( 2S) 0.00050 0.47460 118 H 16 px Ryd( 2p) 0.00019 2.37447 119 H 16 py Ryd( 2p) 0.00012 2.35332 120 H 16 pz Ryd( 2p) 0.00019 2.37447 121 N 17 S Cor( 1S) 1.99950 -14.47970 122 N 17 S Val( 2S) 1.25371 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57256 124 N 17 S Ryd( 4S) 0.00000 3.84446 125 N 17 px Val( 2p) 1.34535 -0.49713 126 N 17 px Ryd( 3p) 0.00024 0.77507 127 N 17 py Val( 2p) 1.34535 -0.49713 128 N 17 py Ryd( 3p) 0.00024 0.77507 129 N 17 pz Val( 2p) 1.34535 -0.49713 130 N 17 pz Ryd( 3p) 0.00024 0.77507 131 N 17 dxy Ryd( 3d) 0.00106 2.14141 132 N 17 dxz Ryd( 3d) 0.00106 2.14141 133 N 17 dyz Ryd( 3d) 0.00106 2.14141 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 -0.48347 1.99947 4.46951 0.01450 6.48347 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 C 5 -0.48347 1.99947 4.46951 0.01450 6.48347 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48347 1.99947 4.46951 0.01450 6.48347 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48347 1.99947 4.46951 0.01450 6.48347 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 N 17 -0.29516 1.99950 5.28976 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% 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 41.82958 0.17042 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83223 ( 99.476% of 32) ================== ============================ Total Lewis 41.82958 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12721 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17042 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 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 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 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( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 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 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 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 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 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 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 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( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1756 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 -0.0978 -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( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.38%)d50.65( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 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 -0.0202 0.0294 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1756 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 0.0978 -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( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.38%)d50.65( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1756 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 -0.0978 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( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.38%)d50.65( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1756 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 0.0978 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( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.36%)d50.41( 93.78%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.38%)d50.65( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.52( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -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( 5.62%)d16.78( 94.38%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9715 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.62%)d16.78( 94.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2363 0.9715 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.62%)d16.78( 94.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2363 0.0000 0.0000 0.0000 0.9715 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9717 0.2362 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2362 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9717 0.0000 0.0000 0.0000 0.2362 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 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 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 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 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 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 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 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 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.63 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 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.63 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 /121. BD*( 1) C 1 - H 3 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 2.63 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.63 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 /120. BD*( 1) C 1 - H 2 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 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.63 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 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /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 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90694 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 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90694 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90694 89(v),120(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90694 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29155 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29155 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29155 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29155 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47984 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91443 25. RY*( 4) C 1 0.00027 0.83212 26. RY*( 5) C 1 0.00001 2.16113 27. RY*( 6) C 1 0.00001 2.16104 28. RY*( 7) C 1 0.00001 2.15976 29. RY*( 8) C 1 0.00001 1.83150 30. RY*( 9) C 1 0.00001 1.83149 31. RY*( 10) C 1 0.00000 3.88501 32. RY*( 1) H 2 0.00050 0.46989 33. RY*( 2) H 2 0.00006 2.17024 34. RY*( 3) H 2 0.00005 2.15976 35. RY*( 4) H 2 0.00000 2.77195 36. RY*( 1) H 3 0.00050 0.46989 37. RY*( 2) H 3 0.00006 2.17024 38. RY*( 3) H 3 0.00005 2.15976 39. RY*( 4) H 3 0.00000 2.77195 40. RY*( 1) H 4 0.00050 0.46989 41. RY*( 2) H 4 0.00006 2.17024 42. RY*( 3) H 4 0.00005 2.15976 43. RY*( 4) H 4 0.00000 2.77195 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91443 47. RY*( 4) C 5 0.00027 0.83212 48. RY*( 5) C 5 0.00001 2.16113 49. RY*( 6) C 5 0.00001 2.16104 50. RY*( 7) C 5 0.00001 2.15976 51. RY*( 8) C 5 0.00001 1.83150 52. RY*( 9) C 5 0.00001 1.83149 53. RY*( 10) C 5 0.00000 3.88501 54. RY*( 1) H 6 0.00050 0.46989 55. RY*( 2) H 6 0.00006 2.17024 56. RY*( 3) H 6 0.00005 2.15976 57. RY*( 4) H 6 0.00000 2.77195 58. RY*( 1) H 7 0.00050 0.46989 59. RY*( 2) H 7 0.00006 2.17024 60. RY*( 3) H 7 0.00005 2.15976 61. RY*( 4) H 7 0.00000 2.77195 62. RY*( 1) H 8 0.00050 0.46989 63. RY*( 2) H 8 0.00006 2.17024 64. RY*( 3) H 8 0.00005 2.15976 65. RY*( 4) H 8 0.00000 2.77195 66. RY*( 1) C 9 0.00304 0.69107 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91443 69. RY*( 4) C 9 0.00027 0.83212 70. RY*( 5) C 9 0.00001 2.16113 71. RY*( 6) C 9 0.00001 2.16104 72. RY*( 7) C 9 0.00001 2.15976 73. RY*( 8) C 9 0.00001 1.83150 74. RY*( 9) C 9 0.00001 1.83149 75. RY*( 10) C 9 0.00000 3.88501 76. RY*( 1) H 10 0.00050 0.46989 77. RY*( 2) H 10 0.00006 2.17024 78. RY*( 3) H 10 0.00005 2.15976 79. RY*( 4) H 10 0.00000 2.77195 80. RY*( 1) H 11 0.00050 0.46989 81. RY*( 2) H 11 0.00006 2.17024 82. RY*( 3) H 11 0.00005 2.15976 83. RY*( 4) H 11 0.00000 2.77195 84. RY*( 1) H 12 0.00050 0.46989 85. RY*( 2) H 12 0.00006 2.17024 86. RY*( 3) H 12 0.00005 2.15976 87. RY*( 4) H 12 0.00000 2.77195 88. RY*( 1) C 13 0.00304 0.69107 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91443 91. RY*( 4) C 13 0.00027 0.83212 92. RY*( 5) C 13 0.00001 2.16113 93. RY*( 6) C 13 0.00001 2.16104 94. RY*( 7) C 13 0.00001 2.15976 95. RY*( 8) C 13 0.00001 1.83150 96. RY*( 9) C 13 0.00001 1.83149 97. RY*( 10) C 13 0.00000 3.88501 98. RY*( 1) H 14 0.00050 0.46989 99. RY*( 2) H 14 0.00006 2.17024 100. RY*( 3) H 14 0.00005 2.15976 101. RY*( 4) H 14 0.00000 2.77195 102. RY*( 1) H 15 0.00050 0.46989 103. RY*( 2) H 15 0.00006 2.17024 104. RY*( 3) H 15 0.00005 2.15976 105. RY*( 4) H 15 0.00000 2.77195 106. RY*( 1) H 16 0.00050 0.46989 107. RY*( 2) H 16 0.00006 2.17024 108. RY*( 3) H 16 0.00005 2.15976 109. RY*( 4) H 16 0.00000 2.77195 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 1.57226 113. RY*( 4) N 17 0.00058 2.12545 114. RY*( 5) N 17 0.00058 2.12545 115. RY*( 6) N 17 0.00058 2.12545 116. RY*( 7) N 17 0.00022 0.78875 117. RY*( 8) N 17 0.00022 0.78875 118. RY*( 9) N 17 0.00022 0.78875 119. RY*( 10) N 17 0.00000 3.84446 120. BD*( 1) C 1 - H 2 0.00459 0.27770 121. BD*( 1) C 1 - H 3 0.00459 0.27770 122. BD*( 1) C 1 - H 4 0.00459 0.27770 123. BD*( 1) C 1 - N 17 0.01804 0.06160 124. BD*( 1) C 5 - H 6 0.00459 0.27770 125. BD*( 1) C 5 - H 7 0.00459 0.27770 126. BD*( 1) C 5 - H 8 0.00459 0.27770 127. BD*( 1) C 5 - N 17 0.01804 0.06160 128. BD*( 1) C 9 - H 10 0.00459 0.27770 129. BD*( 1) C 9 - H 11 0.00459 0.27770 130. BD*( 1) C 9 - H 12 0.00459 0.27770 131. BD*( 1) C 9 - N 17 0.01804 0.06160 132. BD*( 1) C 13 - H 14 0.00459 0.27770 133. BD*( 1) C 13 - H 15 0.00459 0.27770 134. BD*( 1) C 13 - H 16 0.00459 0.27770 135. BD*( 1) C 13 - N 17 0.01804 0.06160 ------------------------------- Total Lewis 41.82958 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) 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 --- 0.0009 0.0011 0.0011 34.9215 34.9215 34.9215 Low frequencies --- 218.3774 317.2079 317.2079 Diagonal vibrational polarizability: 1.3862449 1.3862449 1.3862449 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 -- 218.3774 317.1241 317.1241 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0283 0.0612 0.0612 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.27 0.03 -0.28 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.29 0.29 -0.01 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.01 -0.26 0.26 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.27 0.03 0.28 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.29 0.29 0.01 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 -0.26 -0.26 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.01 0.06 0.05 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 0.10 -0.03 -0.10 12 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.08 -0.09 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.08 -0.09 0.04 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.01 0.06 -0.05 16 1 0.20 0.00 0.20 0.22 0.03 0.21 0.10 -0.03 0.10 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 -- 317.1241 363.5190 363.5190 Red. masses -- 1.0333 2.3583 2.3583 Frc consts -- 0.0612 0.1836 0.1836 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 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.06 -0.01 -0.05 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.09 0.08 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.10 0.10 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.01 -0.01 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.06 -0.01 0.05 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.09 0.08 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.10 -0.10 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.01 0.01 -0.01 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.03 -0.27 -0.28 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.26 0.01 0.26 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.29 0.29 -0.01 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.01 0.01 0.01 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.29 0.29 0.01 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.03 -0.27 0.28 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 -0.26 0.01 -0.26 -0.17 -0.01 -0.17 0.01 -0.30 0.00 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 -- 457.8131 457.8131 457.8131 Red. masses -- 2.3738 2.3738 2.3738 Frc consts -- 0.2931 0.2931 0.2931 IR Inten -- 0.2635 0.2635 0.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.25 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.33 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.01 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.16 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 0.00 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.10 -0.08 0.15 0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.01 0.14 0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.23 0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 736.0469 943.4141 943.4141 Red. masses -- 4.0382 2.6877 2.6877 Frc consts -- 1.2890 1.4094 1.4094 IR Inten -- 0.0000 21.4167 21.4167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 0.00 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.23 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.14 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 15 1 -0.13 0.15 0.15 0.06 -0.13 -0.04 0.29 -0.21 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.20 -0.16 -0.02 0.13 0.18 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.4141 1080.5590 1080.5590 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4094 0.8213 0.8213 IR Inten -- 21.4167 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.06 0.00 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.5590 1187.9738 1187.9738 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8213 1.0824 1.0824 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.8815 1305.8815 1305.8815 Red. masses -- 2.0702 2.0702 2.0702 Frc consts -- 2.0801 2.0801 2.0801 IR Inten -- 1.0733 1.0733 1.0733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.02 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.27 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.25 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.22 -0.02 -0.17 -0.18 0.01 0.07 -0.02 -0.29 -0.16 15 1 0.08 0.11 -0.19 0.01 -0.12 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.08 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.9661 1455.9661 1455.9661 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4268 1.4268 1.4268 IR Inten -- 5.9217 5.9217 5.9217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.13 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.12 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.09 -0.06 0.03 0.35 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.12 0.14 11 1 0.16 -0.32 0.15 0.01 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.11 0.03 0.13 -0.29 -0.15 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.8713 1489.8713 1489.8713 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3648 1.3648 1.3648 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.06 0.14 0.18 0.26 0.00 -0.26 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.15 -0.25 0.25 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.06 0.14 -0.18 0.26 0.00 0.26 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.15 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.25 0.26 0.14 0.06 0.18 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.06 0.18 -0.15 -0.19 -0.07 -0.14 -0.25 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.15 -0.19 -0.07 0.14 0.25 0.25 0.00 15 1 0.00 0.26 -0.26 0.14 0.06 -0.18 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.2120 1504.2120 1509.4803 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3787 1.3787 1.5769 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.02 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.02 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.02 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.02 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -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 -- 1534.6923 1534.6923 1534.6923 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4679 1.4679 1.4679 IR Inten -- 53.1817 53.1817 53.1817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.04 0.25 7 1 -0.07 0.02 0.07 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.17 -0.13 -0.05 12 1 0.23 0.12 0.13 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.02 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.08 0.12 -0.04 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.24 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3087.6608 3087.6608 3087.6608 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7858 5.7858 5.7858 IR Inten -- 1.0730 1.0730 1.0730 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.17 0.18 -0.17 -0.15 0.16 -0.15 -0.17 0.18 -0.17 3 1 -0.17 -0.17 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.18 4 1 0.18 -0.17 -0.17 0.16 -0.15 -0.15 0.17 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.16 0.17 0.16 0.17 -0.18 -0.17 -0.16 0.17 0.16 7 1 -0.16 -0.16 -0.17 0.18 0.18 0.19 -0.15 -0.15 -0.16 8 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.16 -0.15 0.15 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.18 0.17 -0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 -0.16 -0.17 -0.16 -0.16 -0.17 -0.16 0.16 0.17 0.16 12 1 -0.16 0.16 0.17 -0.17 0.17 0.18 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.16 0.16 -0.16 0.17 0.17 -0.17 0.18 15 1 0.17 0.16 0.16 -0.17 -0.16 -0.16 -0.18 -0.17 -0.17 16 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 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 -- 3094.8514 3189.6044 3189.6044 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8250 6.6460 6.6460 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.02 -0.01 0.01 3 1 -0.16 -0.16 0.17 0.20 0.19 -0.20 -0.20 -0.21 0.22 4 1 0.17 -0.16 -0.16 -0.01 0.00 0.01 -0.20 0.20 0.19 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.01 0.00 0.00 7 1 0.16 0.16 0.17 0.20 0.19 0.20 -0.20 -0.21 -0.22 8 1 -0.17 0.16 -0.16 -0.01 0.00 -0.01 -0.21 0.21 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.01 0.01 0.00 0.21 0.21 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.01 0.01 0.02 12 1 0.16 -0.16 -0.17 0.21 -0.20 -0.22 0.19 -0.20 -0.20 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.21 -0.20 0.22 0.19 -0.20 0.20 15 1 0.17 0.16 0.16 0.01 0.01 0.00 0.20 0.20 0.19 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3189.6044 3190.4386 3190.4386 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6460 6.6569 6.6569 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.00 -0.01 0.01 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.21 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 -0.01 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.20 -0.19 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.20 -0.19 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.00 -0.01 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.00 -0.01 0.01 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.21 0.21 0.21 0.20 0.11 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5831 3194.5831 3194.5831 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6668 6.6668 6.6668 IR Inten -- 0.7831 0.7831 0.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.11 0.11 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.13 0.14 -0.14 0.22 0.22 -0.23 0.12 0.11 -0.12 4 1 0.25 -0.23 -0.23 0.11 -0.11 -0.10 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.12 -0.13 -0.13 0.11 -0.11 -0.11 -0.23 0.24 0.23 7 1 0.10 0.11 0.11 -0.23 -0.23 -0.25 0.12 0.11 0.12 8 1 0.23 -0.22 0.22 -0.14 0.14 -0.13 -0.12 0.11 -0.12 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.25 0.24 -0.23 0.11 0.11 -0.10 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 -0.13 -0.13 -0.12 0.23 0.24 0.23 12 1 0.13 -0.13 -0.13 0.22 -0.22 -0.23 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.10 -0.11 0.11 -0.23 0.24 -0.25 -0.12 0.11 -0.12 15 1 0.23 0.22 0.22 -0.13 -0.13 -0.12 0.12 0.11 0.12 16 1 0.12 0.13 -0.13 0.12 0.12 -0.11 0.23 0.24 -0.23 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 -- 390.82226 390.82226 390.82226 X 0.32412 0.79166 -0.51789 Y 0.19623 0.47928 0.85544 Z 0.92544 -0.37889 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61781 4.61781 4.61781 Zero-point vibrational energy 431986.8 (Joules/Mol) 103.24732 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.20 456.27 456.27 456.27 523.02 (Kelvin) 523.02 658.69 658.69 658.69 1059.01 1357.36 1357.36 1357.36 1554.68 1554.68 1554.68 1709.23 1709.23 1878.87 1878.87 1878.87 2094.81 2094.81 2094.81 2143.59 2143.59 2143.59 2164.22 2164.22 2171.80 2208.08 2208.08 2208.08 4442.45 4442.45 4442.45 4452.80 4589.12 4589.12 4589.12 4590.32 4590.32 4596.29 4596.29 4596.29 Zero-point correction= 0.164535 (Hartree/Particle) Thermal correction to Energy= 0.171008 Thermal correction to Enthalpy= 0.171952 Thermal correction to Gibbs Free Energy= 0.138175 Sum of electronic and zero-point Energies= -214.016791 Sum of electronic and thermal Energies= -214.010319 Sum of electronic and thermal Enthalpies= -214.009374 Sum of electronic and thermal Free Energies= -214.043152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.309 24.582 71.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.532 18.621 11.611 Vibration 1 0.646 1.813 1.973 Vibration 2 0.704 1.641 1.325 Vibration 3 0.704 1.641 1.325 Vibration 4 0.704 1.641 1.325 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.344 0.772 Vibration 9 0.816 1.344 0.772 Q Log10(Q) Ln(Q) Total Bot 0.278087D-63 -63.555819 -146.342682 Total V=0 0.133322D+13 12.124903 27.918620 Vib (Bot) 0.152192D-74 -74.817609 -172.273912 Vib (Bot) 1 0.906403D+00 -0.042679 -0.098272 Vib (Bot) 2 0.593788D+00 -0.226368 -0.521232 Vib (Bot) 3 0.593788D+00 -0.226368 -0.521232 Vib (Bot) 4 0.593788D+00 -0.226368 -0.521232 Vib (Bot) 5 0.503027D+00 -0.298409 -0.687112 Vib (Bot) 6 0.503027D+00 -0.298409 -0.687112 Vib (Bot) 7 0.372194D+00 -0.429230 -0.988340 Vib (Bot) 8 0.372194D+00 -0.429230 -0.988340 Vib (Bot) 9 0.372194D+00 -0.429230 -0.988340 Vib (V=0) 0.729647D+01 0.863113 1.987390 Vib (V=0) 1 0.153516D+01 0.186155 0.428638 Vib (V=0) 2 0.127626D+01 0.105940 0.243936 Vib (V=0) 3 0.127626D+01 0.105940 0.243936 Vib (V=0) 4 0.127626D+01 0.105940 0.243936 Vib (V=0) 5 0.120925D+01 0.082516 0.190001 Vib (V=0) 6 0.120925D+01 0.082516 0.190001 Vib (V=0) 7 0.112332D+01 0.050504 0.116289 Vib (V=0) 8 0.112332D+01 0.050504 0.116289 Vib (V=0) 9 0.112332D+01 0.050504 0.116289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728843D+04 3.862634 8.894044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000020012 2 1 -0.000100440 0.000057989 0.000039914 3 1 0.000000000 -0.000115978 0.000039914 4 1 0.000100440 0.000057989 0.000039914 5 6 0.000000000 -0.000018867 -0.000006671 6 1 0.000100440 -0.000018301 -0.000067977 7 1 0.000000000 -0.000076290 0.000096041 8 1 -0.000100440 -0.000018301 -0.000067977 9 6 -0.000016339 0.000009434 -0.000006671 10 1 -0.000066069 -0.000077833 -0.000067977 11 1 -0.000066069 0.000038145 0.000096041 12 1 0.000034371 0.000096134 -0.000067977 13 6 0.000016339 0.000009434 -0.000006671 14 1 -0.000034371 0.000096134 -0.000067977 15 1 0.000066069 0.000038145 0.000096041 16 1 0.000066069 -0.000077833 -0.000067977 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115978 RMS 0.000059759 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 --- 0.00182 0.00403 0.00403 0.00403 0.01092 Eigenvalues --- 0.01092 0.01730 0.01730 0.01730 0.05315 Eigenvalues --- 0.06417 0.06417 0.06417 0.06917 0.06917 Eigenvalues --- 0.06917 0.07932 0.07932 0.10850 0.10850 Eigenvalues --- 0.10850 0.11252 0.11252 0.11252 0.13279 Eigenvalues --- 0.13279 0.19529 0.19529 0.19529 0.23890 Eigenvalues --- 0.42313 0.42313 0.42313 0.61506 0.66966 Eigenvalues --- 0.66966 0.66966 0.77918 0.77918 0.77918 Eigenvalues --- 0.90646 0.90646 0.90646 0.94114 0.94114 Angle between quadratic step and forces= 43.17 degrees. ClnCor: largest displacement from symmetrization is 2.90D-10 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.61D-15 for atom 6. 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 2.85227 0.00002 0.00000 0.00026 0.00026 2.85253 X2 1.68818 -0.00010 0.00000 -0.00046 -0.00046 1.68772 Y2 -0.97467 0.00006 0.00000 0.00026 0.00026 -0.97441 Z2 3.51915 0.00004 0.00000 0.00101 0.00101 3.52015 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94934 -0.00012 0.00000 -0.00053 -0.00053 1.94881 Z3 3.51915 0.00004 0.00000 0.00101 0.00101 3.52015 X4 -1.68818 0.00010 0.00000 0.00046 0.00046 -1.68772 Y4 -0.97467 0.00006 0.00000 0.00026 0.00026 -0.97441 Z4 3.51915 0.00004 0.00000 0.00101 0.00101 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68915 -0.00002 0.00000 -0.00024 -0.00024 -2.68939 Z5 -0.95076 -0.00001 0.00000 -0.00009 -0.00009 -0.95084 X6 -1.68818 0.00010 0.00000 0.00046 0.00046 -1.68772 Y6 -3.64277 -0.00002 0.00000 -0.00086 -0.00086 -3.64364 Z6 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66810 -0.00008 0.00000 -0.00112 -0.00112 -2.66923 Z7 -3.01090 0.00010 0.00000 0.00016 0.00016 -3.01074 X8 1.68818 -0.00010 0.00000 -0.00046 -0.00046 1.68772 Y8 -3.64277 -0.00002 0.00000 -0.00086 -0.00086 -3.64364 Z8 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -0.25471 X9 -2.32887 -0.00002 0.00000 -0.00021 -0.00021 -2.32908 Y9 1.34457 0.00001 0.00000 0.00012 0.00012 1.34469 Z9 -0.95076 -0.00001 0.00000 -0.00009 -0.00009 -0.95084 X10 -2.31065 -0.00007 0.00000 -0.00097 -0.00097 -2.31162 Y10 3.28339 -0.00008 0.00000 0.00004 0.00004 3.28343 Z10 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -0.25471 X11 -2.31065 -0.00007 0.00000 -0.00097 -0.00097 -2.31162 Y11 1.33405 0.00004 0.00000 0.00056 0.00056 1.33461 Z11 -3.01090 0.00010 0.00000 0.00016 0.00016 -3.01074 X12 -3.99882 0.00003 0.00000 -0.00052 -0.00052 -3.99934 Y12 0.35938 0.00010 0.00000 0.00082 0.00082 0.36021 Z12 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -0.25471 X13 2.32887 0.00002 0.00000 0.00021 0.00021 2.32908 Y13 1.34457 0.00001 0.00000 0.00012 0.00012 1.34469 Z13 -0.95076 -0.00001 0.00000 -0.00009 -0.00009 -0.95084 X14 3.99882 -0.00003 0.00000 0.00052 0.00052 3.99934 Y14 0.35938 0.00010 0.00000 0.00082 0.00082 0.36021 Z14 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -0.25471 X15 2.31065 0.00007 0.00000 0.00097 0.00097 2.31162 Y15 1.33405 0.00004 0.00000 0.00056 0.00056 1.33461 Z15 -3.01090 0.00010 0.00000 0.00016 0.00016 -3.01074 X16 2.31065 0.00007 0.00000 0.00097 0.00097 2.31162 Y16 3.28339 -0.00008 0.00000 0.00004 0.00004 3.28343 Z16 -0.25412 -0.00007 0.00000 -0.00058 -0.00058 -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 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-6.169010D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-020|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|F P3817|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||Title Card Required||1,1|C,-0.000000001,0.0000000035,1.509357 07|H,0.89334508,-0.51577302,1.86225307|H,-0.0000000004,1.0315460507,1. 8622530673|H,-0.8933450831,-0.5157730187,1.8622530689|C,-0.0000000007, -1.4230354906,-0.5031190195|H,-0.8933450829,-1.9276733688,-0.134475549 1|H,0.,-1.4119003482,-1.5933019587|H,0.8933450803,-1.9276733701,-0.134 475548|C,-1.2323848851,0.7115177472,-0.5031190233|H,-1.2227415671,1.73 74962224,-0.1344755545|H,-1.2227415669,0.7059501737,-1.5933019624|H,-2 .1160866498,0.1901771531,-0.1344755529|C,1.2323848867,0.7115177454,-0. 5031190217|H,2.1160866502,0.19017715,-0.1344755502|H,1.2227415699,0.70 5950172,-1.5933019609|H,1.2227415698,1.7374962207,-0.1344755529|N,0.,0 .0000000014,0.0000000014||Version=EM64W-G09RevD.01|State=1-A1|HF=-214. 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 11:56:24 2019.