Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12376. 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 08-May-2019 ****************************************** %chk=H:\Year 2 - Inorganic Computing Lab\3rdYearLab\[N(CH3)4]+\isi17_[N(CH3)4]_F REQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,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=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ [N(CH3)4]_OPT_631G ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 1.49653 1.49653 0.23338 H 0.23338 1.49653 1.49653 H 1.49653 0.23338 1.49653 C -0.87146 -0.87146 0.87146 H -1.49653 -1.49653 0.23338 H -0.23338 -1.49653 1.49653 H -1.49653 -0.23338 1.49653 C 0.87146 -0.87146 -0.87146 H 0.23338 -1.49653 -1.49653 H 1.49653 -0.23338 -1.49653 H 1.49653 -1.49653 -0.23338 C -0.87146 0.87146 -0.87146 H -1.49653 1.49653 -0.23338 H -0.23338 1.49653 -1.49653 H -1.49653 0.23338 -1.49653 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 0.871455 0.871455 0.871455 2 1 0 1.496526 1.496526 0.233381 3 1 0 0.233381 1.496526 1.496526 4 1 0 1.496526 0.233381 1.496526 5 6 0 -0.871455 -0.871455 0.871455 6 1 0 -1.496526 -1.496526 0.233381 7 1 0 -0.233381 -1.496526 1.496526 8 1 0 -1.496526 -0.233381 1.496526 9 6 0 0.871455 -0.871455 -0.871455 10 1 0 0.233381 -1.496526 -1.496526 11 1 0 1.496526 -0.233381 -1.496526 12 1 0 1.496526 -1.496526 -0.233381 13 6 0 -0.871455 0.871455 -0.871455 14 1 0 -1.496526 1.496526 -0.233381 15 1 0 -0.233381 1.496526 -1.496526 16 1 0 -1.496526 0.233381 -1.496526 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090214 0.000000 3 H 1.090214 1.786357 0.000000 4 H 1.090214 1.786357 1.786357 0.000000 5 C 2.464847 3.409077 2.686766 2.686766 0.000000 6 H 3.409077 4.232815 3.680553 3.680553 1.090214 7 H 2.686766 3.680553 3.029229 2.446458 1.090214 8 H 2.686766 3.680553 2.446458 3.029229 1.090214 9 C 2.464847 2.686766 3.409077 2.686766 2.464847 10 H 3.409077 3.680553 4.232815 3.680553 2.686766 11 H 2.686766 2.446458 3.680553 3.029229 3.409077 12 H 2.686766 3.029229 3.680553 2.446458 2.686766 13 C 2.464847 2.686766 2.686766 3.409077 2.464847 14 H 2.686766 3.029229 2.446458 3.680553 2.686766 15 H 2.686766 2.446458 3.029229 3.680553 3.409077 16 H 3.409077 3.680553 3.680553 4.232815 2.686766 17 N 1.509404 2.129236 2.129236 2.129236 1.509404 6 7 8 9 10 6 H 0.000000 7 H 1.786357 0.000000 8 H 1.786357 1.786357 0.000000 9 C 2.686766 2.686766 3.409077 0.000000 10 H 2.446458 3.029229 3.680553 1.090214 0.000000 11 H 3.680553 3.680553 4.232815 1.090214 1.786357 12 H 3.029229 2.446458 3.680553 1.090214 1.786357 13 C 2.686766 3.409077 2.686766 2.464847 2.686766 14 H 3.029229 3.680553 2.446458 3.409077 3.680553 15 H 3.680553 4.232815 3.680553 2.686766 3.029229 16 H 2.446458 3.680553 3.029229 2.686766 2.446458 17 N 2.129236 2.129236 2.129236 1.509404 2.129236 11 12 13 14 15 11 H 0.000000 12 H 1.786357 0.000000 13 C 2.686766 3.409077 0.000000 14 H 3.680553 4.232815 1.090214 0.000000 15 H 2.446458 3.680553 1.090214 1.786357 0.000000 16 H 3.029229 3.680553 1.090214 1.786357 1.786357 17 N 2.129236 2.129236 1.509404 2.129236 2.129236 16 17 16 H 0.000000 17 N 2.129236 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 0.871455 0.871455 0.871455 2 1 0 1.496526 1.496526 0.233381 3 1 0 0.233381 1.496526 1.496526 4 1 0 1.496526 0.233381 1.496526 5 6 0 -0.871455 -0.871455 0.871455 6 1 0 -1.496526 -1.496526 0.233381 7 1 0 -0.233381 -1.496526 1.496526 8 1 0 -1.496526 -0.233381 1.496526 9 6 0 0.871455 -0.871455 -0.871455 10 1 0 0.233381 -1.496526 -1.496526 11 1 0 1.496526 -0.233381 -1.496526 12 1 0 1.496526 -1.496526 -0.233381 13 6 0 -0.871455 0.871455 -0.871455 14 1 0 -1.496526 1.496526 -0.233381 15 1 0 -0.233381 1.496526 -1.496526 16 1 0 -1.496526 0.233381 -1.496526 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170778 4.6170778 4.6170778 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 213.0815004279 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) = -214.181326898 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.57D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.41D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.59D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.38D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64887 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92554 -0.92554 -0.92554 -0.80750 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62241 -0.62241 Alpha occ. eigenvalues -- -0.58029 -0.58029 -0.58029 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13299 -0.06867 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01170 -0.01170 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29156 0.29156 0.29156 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37128 0.44857 0.44857 0.44857 Alpha virt. eigenvalues -- 0.54813 0.54813 0.54813 0.62492 0.62492 Alpha virt. eigenvalues -- 0.62492 0.67849 0.67849 0.67849 0.67963 Alpha virt. eigenvalues -- 0.72999 0.73122 0.73122 0.73122 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77910 0.77910 0.77910 1.03597 Alpha virt. eigenvalues -- 1.03597 1.27478 1.27478 1.27478 1.30278 Alpha virt. eigenvalues -- 1.30278 1.30278 1.58807 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63872 1.63872 1.69248 1.69248 Alpha virt. eigenvalues -- 1.69248 1.82240 1.82240 1.82240 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90589 1.91337 Alpha virt. eigenvalues -- 1.91337 1.91337 1.92383 1.92383 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21794 2.21794 2.21794 Alpha virt. eigenvalues -- 2.40684 2.40684 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47284 2.47870 2.47870 2.47870 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71253 2.71253 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95958 3.03735 3.03735 Alpha virt. eigenvalues -- 3.03735 3.20528 3.20528 3.20528 3.23311 Alpha virt. eigenvalues -- 3.23311 3.23311 3.32467 3.32467 3.96317 Alpha virt. eigenvalues -- 4.31123 4.33174 4.33174 4.33174 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64887 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 25 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 30 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 47 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 48 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 49 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 50 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 51 7 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 52 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 53 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 54 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 55 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 56 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 57 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 58 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 59 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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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 0.21391 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01263 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 -0.01263 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21391 112 2S 0.09195 0.10132 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 -0.01263 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21391 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03895 0.38773 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 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 0.64184 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18058 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 0.69480 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60774 7 3PX 0.27024 8 3PY 0.27024 9 3PZ 0.27024 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52573 17 2S 0.28072 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52573 22 2S 0.28072 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52573 27 2S 0.28072 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69480 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60774 37 3PX 0.27024 38 3PY 0.27024 39 3PZ 0.27024 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52573 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00421 50 3PZ 0.00345 51 7 H 1S 0.52573 52 2S 0.28072 53 3PX 0.00345 54 3PY 0.00421 55 3PZ 0.00421 56 8 H 1S 0.52573 57 2S 0.28072 58 3PX 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69480 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60774 67 3PX 0.27024 68 3PY 0.27024 69 3PZ 0.27024 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52573 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52573 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52573 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69480 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60774 97 3PX 0.27024 98 3PY 0.27024 99 3PZ 0.27024 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52573 107 2S 0.28072 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52573 112 2S 0.28072 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52573 117 2S 0.28072 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88665 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 4.928768 0.390103 0.390103 0.390103 -0.045902 0.003860 2 H 0.390103 0.499857 -0.023046 -0.023046 0.003860 -0.000192 3 H 0.390103 -0.023046 0.499857 -0.023046 -0.002987 0.000011 4 H 0.390103 -0.023046 -0.023046 0.499857 -0.002987 0.000011 5 C -0.045902 0.003860 -0.002987 -0.002987 4.928768 0.390103 6 H 0.003860 -0.000192 0.000011 0.000011 0.390103 0.499857 7 H -0.002987 0.000011 -0.000389 0.003150 0.390103 -0.023046 8 H -0.002987 0.000011 0.003150 -0.000389 0.390103 -0.023046 9 C -0.045902 -0.002987 0.003860 -0.002987 -0.045902 -0.002987 10 H 0.003860 0.000011 -0.000192 0.000011 -0.002987 0.003150 11 H -0.002987 0.003150 0.000011 -0.000389 0.003860 0.000011 12 H -0.002987 -0.000389 0.000011 0.003150 -0.002987 -0.000389 13 C -0.045902 -0.002987 -0.002987 0.003860 -0.045902 -0.002987 14 H -0.002987 -0.000389 0.003150 0.000011 -0.002987 -0.000389 15 H -0.002987 0.003150 -0.000389 0.000011 0.003860 0.000011 16 H 0.003860 0.000011 0.000011 -0.000192 -0.002987 0.003150 17 N 0.240721 -0.028812 -0.028812 -0.028812 0.240721 -0.028812 7 8 9 10 11 12 1 C -0.002987 -0.002987 -0.045902 0.003860 -0.002987 -0.002987 2 H 0.000011 0.000011 -0.002987 0.000011 0.003150 -0.000389 3 H -0.000389 0.003150 0.003860 -0.000192 0.000011 0.000011 4 H 0.003150 -0.000389 -0.002987 0.000011 -0.000389 0.003150 5 C 0.390103 0.390103 -0.045902 -0.002987 0.003860 -0.002987 6 H -0.023046 -0.023046 -0.002987 0.003150 0.000011 -0.000389 7 H 0.499857 -0.023046 -0.002987 -0.000389 0.000011 0.003150 8 H -0.023046 0.499857 0.003860 0.000011 -0.000192 0.000011 9 C -0.002987 0.003860 4.928768 0.390103 0.390103 0.390103 10 H -0.000389 0.000011 0.390103 0.499857 -0.023046 -0.023046 11 H 0.000011 -0.000192 0.390103 -0.023046 0.499857 -0.023046 12 H 0.003150 0.000011 0.390103 -0.023046 -0.023046 0.499857 13 C 0.003860 -0.002987 -0.045902 -0.002987 -0.002987 0.003860 14 H 0.000011 0.003150 0.003860 0.000011 0.000011 -0.000192 15 H -0.000192 0.000011 -0.002987 -0.000389 0.003150 0.000011 16 H 0.000011 -0.000389 -0.002987 0.003150 -0.000389 0.000011 17 N -0.028812 -0.028812 0.240721 -0.028812 -0.028812 -0.028812 13 14 15 16 17 1 C -0.045902 -0.002987 -0.002987 0.003860 0.240721 2 H -0.002987 -0.000389 0.003150 0.000011 -0.028812 3 H -0.002987 0.003150 -0.000389 0.000011 -0.028812 4 H 0.003860 0.000011 0.000011 -0.000192 -0.028812 5 C -0.045902 -0.002987 0.003860 -0.002987 0.240721 6 H -0.002987 -0.000389 0.000011 0.003150 -0.028812 7 H 0.003860 0.000011 -0.000192 0.000011 -0.028812 8 H -0.002987 0.003150 0.000011 -0.000389 -0.028812 9 C -0.045902 0.003860 -0.002987 -0.002987 0.240721 10 H -0.002987 0.000011 -0.000389 0.003150 -0.028812 11 H -0.002987 0.000011 0.003150 -0.000389 -0.028812 12 H 0.003860 -0.000192 0.000011 0.000011 -0.028812 13 C 4.928768 0.390103 0.390103 0.390103 0.240721 14 H 0.390103 0.499857 -0.023046 -0.023046 -0.028812 15 H 0.390103 -0.023046 0.499857 -0.023046 -0.028812 16 H 0.390103 -0.023046 -0.023046 0.499857 -0.028812 17 N 0.240721 -0.028812 -0.028812 -0.028812 6.780078 Mulliken charges: 1 1 C -0.195751 2 H 0.181685 3 H 0.181685 4 H 0.181685 5 C -0.195751 6 H 0.181685 7 H 0.181685 8 H 0.181685 9 C -0.195751 10 H 0.181685 11 H 0.181685 12 H 0.181685 13 C -0.195751 14 H 0.181685 15 H 0.181685 16 H 0.181685 17 N -0.397215 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349304 5 C 0.349304 9 C 0.349304 13 C 0.349304 17 N -0.397215 APT charges: 1 1 C 0.190471 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190471 6 H 0.049958 7 H 0.049958 8 H 0.049958 9 C 0.190471 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 C 0.190471 14 H 0.049958 15 H 0.049958 16 H 0.049958 17 N -0.361379 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340345 5 C 0.340345 9 C 0.340345 13 C 0.340345 17 N -0.361379 Electronic spatial extent (au): = 447.1648 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8347 YY= -25.8347 ZZ= -25.8347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0928 YYYY= -181.0928 ZZZZ= -181.0928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9770 XXZZ= -53.9770 YYZZ= -53.9770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130815004279D+02 E-N=-9.116225491755D+02 KE= 2.120105171711D+02 Symmetry A KE= 8.621720000333D+01 Symmetry B1 KE= 4.193110572259D+01 Symmetry B2 KE= 4.193110572259D+01 Symmetry B3 KE= 4.193110572259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648869 21.960537 2 (T2)--O -10.414358 15.884881 3 (T2)--O -10.414358 15.884881 4 (T2)--O -10.414358 15.884881 5 (A1)--O -10.414340 15.880952 6 (A1)--O -1.196467 1.779596 7 (T2)--O -0.925537 1.425106 8 (T2)--O -0.925537 1.425106 9 (T2)--O -0.925537 1.425106 10 (A1)--O -0.807500 1.477217 11 (T2)--O -0.698983 1.210046 12 (T2)--O -0.698983 1.210046 13 (T2)--O -0.698983 1.210046 14 (E)--O -0.622414 1.005149 15 (E)--O -0.622414 1.005149 16 (T1)--O -0.580290 1.123443 17 (T1)--O -0.580290 1.123443 18 (T1)--O -0.580290 1.123443 19 (T2)--O -0.579336 1.322077 20 (T2)--O -0.579336 1.322077 21 (T2)--O -0.579336 1.322077 22 (A1)--V -0.132988 1.097871 23 (A1)--V -0.068668 1.893746 24 (T2)--V -0.066612 1.238178 25 (T2)--V -0.066612 1.238178 26 (T2)--V -0.066612 1.238178 27 (T2)--V -0.026337 1.421232 28 (T2)--V -0.026337 1.421232 29 (T2)--V -0.026337 1.421232 30 (E)--V -0.011704 0.925498 31 (E)--V -0.011704 0.925498 32 (T2)--V -0.004216 1.251412 33 (T2)--V -0.004216 1.251412 34 (T2)--V -0.004216 1.251412 35 (T1)--V 0.038842 1.082500 36 (T1)--V 0.038842 1.082500 37 (T1)--V 0.038842 1.082500 38 (T2)--V 0.291562 1.860342 39 (T2)--V 0.291562 1.860342 40 (T2)--V 0.291562 1.860342 41 (E)--V 0.296805 1.612416 42 (E)--V 0.296805 1.612416 43 (A1)--V 0.371281 2.562377 44 (T2)--V 0.448566 1.799803 45 (T2)--V 0.448566 1.799803 46 (T2)--V 0.448566 1.799803 47 (T2)--V 0.548135 2.690250 48 (T2)--V 0.548135 2.690250 49 (T2)--V 0.548135 2.690250 50 (T1)--V 0.624918 2.186035 51 (T1)--V 0.624918 2.186035 52 (T1)--V 0.624918 2.186035 53 (T1)--V 0.678491 2.037638 54 (T1)--V 0.678491 2.037638 55 (T1)--V 0.678491 2.037638 56 (A1)--V 0.679631 2.465146 57 (A1)--V 0.729989 2.008400 58 (T2)--V 0.731224 2.542550 59 (T2)--V 0.731224 2.542550 60 (T2)--V 0.731224 2.542550 61 (E)--V 0.738193 2.409393 62 (E)--V 0.738193 2.409393 63 (T2)--V 0.779105 2.515180 64 (T2)--V 0.779105 2.515180 65 (T2)--V 0.779105 2.515180 66 (E)--V 1.035969 2.367000 67 (E)--V 1.035969 2.367000 68 (T2)--V 1.274779 2.475637 69 (T2)--V 1.274779 2.475637 70 (T2)--V 1.274779 2.475637 71 (T1)--V 1.302783 2.559823 72 (T1)--V 1.302783 2.559823 73 (T1)--V 1.302783 2.559823 74 (A1)--V 1.588070 3.270712 75 (T2)--V 1.618700 3.117074 76 (T2)--V 1.618700 3.117074 77 (T2)--V 1.618700 3.117074 78 (E)--V 1.638719 2.948216 79 (E)--V 1.638719 2.948216 80 (T2)--V 1.692480 3.373691 81 (T2)--V 1.692480 3.373691 82 (T2)--V 1.692480 3.373691 83 (T1)--V 1.822399 2.892430 84 (T1)--V 1.822399 2.892430 85 (T1)--V 1.822399 2.892430 86 (A2)--V 1.836702 2.834319 87 (T2)--V 1.868634 3.234671 88 (T2)--V 1.868634 3.234671 89 (T2)--V 1.868634 3.234671 90 (A1)--V 1.905889 3.698209 91 (T1)--V 1.913369 3.203040 92 (T1)--V 1.913369 3.203040 93 (T1)--V 1.913369 3.203040 94 (E)--V 1.923829 3.138821 95 (E)--V 1.923829 3.138821 96 (T2)--V 2.104948 3.465600 97 (T2)--V 2.104948 3.465600 98 (T2)--V 2.104948 3.465600 99 (T1)--V 2.217937 3.346830 100 (T1)--V 2.217937 3.346830 101 (T1)--V 2.217937 3.346830 102 (E)--V 2.406836 3.679370 103 (E)--V 2.406836 3.679370 104 (T2)--V 2.441425 3.629692 105 (T2)--V 2.441425 3.629692 106 (T2)--V 2.441425 3.629692 107 (A1)--V 2.472844 3.569192 108 (T2)--V 2.478701 3.767558 109 (T2)--V 2.478701 3.767558 110 (T2)--V 2.478701 3.767558 111 (T1)--V 2.664087 3.788445 112 (T1)--V 2.664087 3.788445 113 (T1)--V 2.664087 3.788445 114 (E)--V 2.712529 4.020425 115 (E)--V 2.712529 4.020425 116 (T2)--V 2.752758 4.202012 117 (T2)--V 2.752758 4.202012 118 (T2)--V 2.752758 4.202012 119 (A1)--V 2.959575 4.909501 120 (T2)--V 3.037348 4.950885 121 (T2)--V 3.037348 4.950885 122 (T2)--V 3.037348 4.950885 123 (T1)--V 3.205280 5.056326 124 (T1)--V 3.205280 5.056326 125 (T1)--V 3.205280 5.056326 126 (T2)--V 3.233115 5.098784 127 (T2)--V 3.233115 5.098784 128 (T2)--V 3.233115 5.098784 129 (E)--V 3.324673 5.147090 130 (E)--V 3.324673 5.147090 131 (A1)--V 3.963172 10.541956 132 (A1)--V 4.311230 10.094846 133 (T2)--V 4.331740 10.115338 134 (T2)--V 4.331740 10.115338 135 (T2)--V 4.331740 10.115338 Total kinetic energy from orbitals= 2.120105171711D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]_OPT_631G 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 -10.29168 2 C 1 S Val( 2S) 1.11514 -0.47639 3 C 1 S Ryd( 3S) 0.00132 1.10817 4 C 1 S Ryd( 4S) 0.00001 4.13178 5 C 1 px Val( 2p) 1.11816 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48246 7 C 1 py Val( 2p) 1.11816 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48246 9 C 1 pz Val( 2p) 1.11816 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48246 11 C 1 dxy Ryd( 3d) 0.00114 2.26500 12 C 1 dxz Ryd( 3d) 0.00114 2.26500 13 C 1 dyz Ryd( 3d) 0.00114 2.26500 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85417 15 C 1 dz2 Ryd( 3d) 0.00017 1.85417 16 H 2 S Val( 1S) 0.72988 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47453 18 H 2 px Ryd( 2p) 0.00019 2.37471 19 H 2 py Ryd( 2p) 0.00019 2.37471 20 H 2 pz Ryd( 2p) 0.00012 2.35314 21 H 3 S Val( 1S) 0.72988 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47453 23 H 3 px Ryd( 2p) 0.00012 2.35314 24 H 3 py Ryd( 2p) 0.00019 2.37471 25 H 3 pz Ryd( 2p) 0.00019 2.37471 26 H 4 S Val( 1S) 0.72988 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47453 28 H 4 px Ryd( 2p) 0.00019 2.37471 29 H 4 py Ryd( 2p) 0.00012 2.35314 30 H 4 pz Ryd( 2p) 0.00019 2.37471 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11514 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10817 34 C 5 S Ryd( 4S) 0.00001 4.13178 35 C 5 px Val( 2p) 1.11816 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48246 37 C 5 py Val( 2p) 1.11816 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48246 39 C 5 pz Val( 2p) 1.11816 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48246 41 C 5 dxy Ryd( 3d) 0.00114 2.26500 42 C 5 dxz Ryd( 3d) 0.00114 2.26500 43 C 5 dyz Ryd( 3d) 0.00114 2.26500 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85417 45 C 5 dz2 Ryd( 3d) 0.00017 1.85417 46 H 6 S Val( 1S) 0.72988 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47453 48 H 6 px Ryd( 2p) 0.00019 2.37471 49 H 6 py Ryd( 2p) 0.00019 2.37471 50 H 6 pz Ryd( 2p) 0.00012 2.35314 51 H 7 S Val( 1S) 0.72988 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47453 53 H 7 px Ryd( 2p) 0.00012 2.35314 54 H 7 py Ryd( 2p) 0.00019 2.37471 55 H 7 pz Ryd( 2p) 0.00019 2.37471 56 H 8 S Val( 1S) 0.72988 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47453 58 H 8 px Ryd( 2p) 0.00019 2.37471 59 H 8 py Ryd( 2p) 0.00012 2.35314 60 H 8 pz Ryd( 2p) 0.00019 2.37471 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11514 -0.47639 63 C 9 S Ryd( 3S) 0.00132 1.10817 64 C 9 S Ryd( 4S) 0.00001 4.13178 65 C 9 px Val( 2p) 1.11816 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48246 67 C 9 py Val( 2p) 1.11816 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48246 69 C 9 pz Val( 2p) 1.11816 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48246 71 C 9 dxy Ryd( 3d) 0.00114 2.26500 72 C 9 dxz Ryd( 3d) 0.00114 2.26500 73 C 9 dyz Ryd( 3d) 0.00114 2.26500 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85417 75 C 9 dz2 Ryd( 3d) 0.00017 1.85417 76 H 10 S Val( 1S) 0.72988 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47453 78 H 10 px Ryd( 2p) 0.00012 2.35314 79 H 10 py Ryd( 2p) 0.00019 2.37471 80 H 10 pz Ryd( 2p) 0.00019 2.37471 81 H 11 S Val( 1S) 0.72988 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47453 83 H 11 px Ryd( 2p) 0.00019 2.37471 84 H 11 py Ryd( 2p) 0.00012 2.35314 85 H 11 pz Ryd( 2p) 0.00019 2.37471 86 H 12 S Val( 1S) 0.72988 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47453 88 H 12 px Ryd( 2p) 0.00019 2.37471 89 H 12 py Ryd( 2p) 0.00019 2.37471 90 H 12 pz Ryd( 2p) 0.00012 2.35314 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11514 -0.47639 93 C 13 S Ryd( 3S) 0.00132 1.10817 94 C 13 S Ryd( 4S) 0.00001 4.13178 95 C 13 px Val( 2p) 1.11816 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48246 97 C 13 py Val( 2p) 1.11816 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48246 99 C 13 pz Val( 2p) 1.11816 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48246 101 C 13 dxy Ryd( 3d) 0.00114 2.26500 102 C 13 dxz Ryd( 3d) 0.00114 2.26500 103 C 13 dyz Ryd( 3d) 0.00114 2.26500 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85417 105 C 13 dz2 Ryd( 3d) 0.00017 1.85417 106 H 14 S Val( 1S) 0.72988 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47453 108 H 14 px Ryd( 2p) 0.00019 2.37471 109 H 14 py Ryd( 2p) 0.00019 2.37471 110 H 14 pz Ryd( 2p) 0.00012 2.35314 111 H 15 S Val( 1S) 0.72988 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47453 113 H 15 px Ryd( 2p) 0.00012 2.35314 114 H 15 py Ryd( 2p) 0.00019 2.37471 115 H 15 pz Ryd( 2p) 0.00019 2.37471 116 H 16 S Val( 1S) 0.72988 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47453 118 H 16 px Ryd( 2p) 0.00019 2.37471 119 H 16 py Ryd( 2p) 0.00012 2.35314 120 H 16 pz Ryd( 2p) 0.00019 2.37471 121 N 17 S Cor( 1S) 1.99950 -14.47979 122 N 17 S Val( 2S) 1.25373 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57263 124 N 17 S Ryd( 4S) 0.00000 3.84409 125 N 17 px Val( 2p) 1.34534 -0.49714 126 N 17 px Ryd( 3p) 0.00024 0.77526 127 N 17 py Val( 2p) 1.34534 -0.49714 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34534 -0.49714 130 N 17 pz Ryd( 3p) 0.00024 0.77526 131 N 17 dxy Ryd( 3d) 0.00106 2.14126 132 N 17 dxz Ryd( 3d) 0.00106 2.14126 133 N 17 dyz Ryd( 3d) 0.00106 2.14126 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71275 135 N 17 dz2 Ryd( 3d) 0.00070 1.71275 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48357 1.99947 4.46961 0.01450 6.48357 H 2 0.26912 0.00000 0.72988 0.00100 0.73088 H 3 0.26912 0.00000 0.72988 0.00100 0.73088 H 4 0.26912 0.00000 0.72988 0.00100 0.73088 C 5 -0.48357 1.99947 4.46961 0.01450 6.48357 H 6 0.26912 0.00000 0.72988 0.00100 0.73088 H 7 0.26912 0.00000 0.72988 0.00100 0.73088 H 8 0.26912 0.00000 0.72988 0.00100 0.73088 C 9 -0.48357 1.99947 4.46961 0.01450 6.48357 H 10 0.26912 0.00000 0.72988 0.00100 0.73088 H 11 0.26912 0.00000 0.72988 0.00100 0.73088 H 12 0.26912 0.00000 0.72988 0.00100 0.73088 C 13 -0.48357 1.99947 4.46961 0.01450 6.48357 H 14 0.26912 0.00000 0.72988 0.00100 0.73088 H 15 0.26912 0.00000 0.72988 0.00100 0.73088 H 16 0.26912 0.00000 0.72988 0.00100 0.73088 N 17 -0.29515 1.99950 5.28975 0.00591 7.29515 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5151 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.5151 0.0245 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5151 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.5151 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 0.5151 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5151 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5151 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4844 0.0069 0.5151 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 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( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 31. (0.00000) RY*(10) C 1 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0296 0.0296 -0.0198 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 -0.0198 0.0296 0.0296 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 0.0296 -0.0198 0.0296 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 53. (0.00000) RY*(10) C 5 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 -0.0296 -0.0198 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 0.0198 -0.0296 0.0296 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 -0.0296 0.0198 0.0296 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 75. (0.00000) RY*(10) C 9 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0198 -0.0296 -0.0296 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 0.0296 0.0198 -0.0296 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 0.0296 -0.0296 0.0198 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0072 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00000) RY*(10) C 13 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0296 0.0198 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 0.0198 0.0296 -0.0296 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 -0.0296 -0.0198 -0.0296 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( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.9705 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2401 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.2401 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2401 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9707 0.0000 0.0000 0.0000 0.2401 0.0000 0.0000 0.0000 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5151 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5151 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.5151 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5151 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5151 -0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.5151 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5151 0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 -0.5151 0.0245 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5151 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5151 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5151 0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 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( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4844 -0.0069 -0.5151 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.79%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4553 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /125. BD*( 1) C 5 - H 7 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 -0.71136 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71136 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71136 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90695 45(v),124(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71136 123(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71136 135(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71136 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90695 23(v),120(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71136 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71136 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71136 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90695 89(v),121(v),126(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71136 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71136 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71136 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90695 67(v),122(v),125(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29154 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47993 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69110 23. RY*( 2) C 1 0.00304 0.69110 24. RY*( 3) C 1 0.00145 0.91403 25. RY*( 4) C 1 0.00027 0.83257 26. RY*( 5) C 1 0.00001 2.16121 27. RY*( 6) C 1 0.00001 2.16111 28. RY*( 7) C 1 0.00001 2.15982 29. RY*( 8) C 1 0.00001 1.83142 30. RY*( 9) C 1 0.00001 1.83140 31. RY*( 10) C 1 0.00000 3.88496 32. RY*( 1) H 2 0.00050 0.46982 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15978 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46982 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15978 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46982 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15978 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69110 45. RY*( 2) C 5 0.00304 0.69110 46. RY*( 3) C 5 0.00145 0.91403 47. RY*( 4) C 5 0.00027 0.83257 48. RY*( 5) C 5 0.00001 2.16121 49. RY*( 6) C 5 0.00001 2.16111 50. RY*( 7) C 5 0.00001 2.15982 51. RY*( 8) C 5 0.00001 1.83142 52. RY*( 9) C 5 0.00001 1.83140 53. RY*( 10) C 5 0.00000 3.88496 54. RY*( 1) H 6 0.00050 0.46982 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15978 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46982 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15978 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46982 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15978 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69110 67. RY*( 2) C 9 0.00304 0.69110 68. RY*( 3) C 9 0.00145 0.91403 69. RY*( 4) C 9 0.00027 0.83257 70. RY*( 5) C 9 0.00001 2.16121 71. RY*( 6) C 9 0.00001 2.16111 72. RY*( 7) C 9 0.00001 2.15982 73. RY*( 8) C 9 0.00001 1.83142 74. RY*( 9) C 9 0.00001 1.83140 75. RY*( 10) C 9 0.00000 3.88496 76. RY*( 1) H 10 0.00050 0.46982 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15978 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46982 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15978 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46982 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15978 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69110 89. RY*( 2) C 13 0.00304 0.69110 90. RY*( 3) C 13 0.00145 0.91403 91. RY*( 4) C 13 0.00027 0.83257 92. RY*( 5) C 13 0.00001 2.16121 93. RY*( 6) C 13 0.00001 2.16111 94. RY*( 7) C 13 0.00001 2.15982 95. RY*( 8) C 13 0.00001 1.83142 96. RY*( 9) C 13 0.00001 1.83140 97. RY*( 10) C 13 0.00000 3.88496 98. RY*( 1) H 14 0.00050 0.46982 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15978 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46982 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15978 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46982 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15978 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71275 111. RY*( 2) N 17 0.00070 1.71275 112. RY*( 3) N 17 0.00062 1.57233 113. RY*( 4) N 17 0.00058 2.12377 114. RY*( 5) N 17 0.00058 2.12377 115. RY*( 6) N 17 0.00058 2.12377 116. RY*( 7) N 17 0.00022 0.79048 117. RY*( 8) N 17 0.00022 0.79048 118. RY*( 9) N 17 0.00022 0.79048 119. RY*( 10) N 17 0.00000 3.84409 120. BD*( 1) C 1 - H 2 0.00459 0.27777 121. BD*( 1) C 1 - H 3 0.00459 0.27777 122. BD*( 1) C 1 - H 4 0.00459 0.27777 123. BD*( 1) C 1 - N 17 0.01803 0.06154 124. BD*( 1) C 5 - H 6 0.00459 0.27777 125. BD*( 1) C 5 - H 7 0.00459 0.27777 126. BD*( 1) C 5 - H 8 0.00459 0.27777 127. BD*( 1) C 5 - N 17 0.01803 0.06154 128. BD*( 1) C 9 - H 10 0.00459 0.27777 129. BD*( 1) C 9 - H 11 0.00459 0.27777 130. BD*( 1) C 9 - H 12 0.00459 0.27777 131. BD*( 1) C 9 - N 17 0.01803 0.06154 132. BD*( 1) C 13 - H 14 0.00459 0.27777 133. BD*( 1) C 13 - H 15 0.00459 0.27777 134. BD*( 1) C 13 - H 16 0.00459 0.27777 135. BD*( 1) C 13 - N 17 0.01803 0.06154 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 21 17 19 18 20 12 16 4 8 15 Sorting of NBOs: 7 3 11 9 2 10 6 14 5 13 Sorting of NBOs: 1 123 127 131 135 133 125 121 128 129 Sorting of NBOs: 132 120 124 134 126 122 130 36 40 106 Sorting of NBOs: 58 62 102 80 76 84 32 54 98 66 Sorting of NBOs: 89 23 45 88 44 22 67 116 118 117 Sorting of NBOs: 91 69 47 25 24 46 68 90 112 111 Sorting of NBOs: 110 30 52 96 74 73 51 95 29 113 Sorting of NBOs: 115 114 82 56 38 78 42 64 100 34 Sorting of NBOs: 60 104 86 108 50 28 94 72 49 71 Sorting of NBOs: 93 27 48 70 92 26 59 37 77 103 Sorting of NBOs: 33 55 63 41 85 107 81 99 87 35 Sorting of NBOs: 101 109 57 105 61 65 43 79 39 83 Sorting of NBOs: 119 31 97 75 53 Reordering of NBOs for storage: 21 17 19 18 20 12 16 4 8 15 Reordering of NBOs for storage: 7 3 11 9 2 10 6 14 5 13 Reordering of NBOs for storage: 1 123 127 131 135 133 125 121 128 129 Reordering of NBOs for storage: 132 120 124 134 126 122 130 36 40 106 Reordering of NBOs for storage: 58 62 102 80 76 84 32 54 98 66 Reordering of NBOs for storage: 89 23 45 88 44 22 67 116 118 117 Reordering of NBOs for storage: 91 69 47 25 24 46 68 90 112 111 Reordering of NBOs for storage: 110 30 52 96 74 73 51 95 29 113 Reordering of NBOs for storage: 115 114 82 56 38 78 42 64 100 34 Reordering of NBOs for storage: 60 104 86 108 50 28 94 72 49 71 Reordering of NBOs for storage: 93 27 48 70 92 26 59 37 77 103 Reordering of NBOs for storage: 33 55 63 41 85 107 81 99 87 35 Reordering of NBOs for storage: 101 109 57 105 61 65 43 79 39 83 Reordering of NBOs for storage: 119 31 97 75 53 Labels of output orbitals: CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 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 --- -0.0011 -0.0007 -0.0007 35.5217 35.5217 35.5217 Low frequencies --- 217.0556 316.2155 316.2155 Diagonal vibrational polarizability: 1.3863915 1.3863915 1.3863915 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.0556 316.1399 316.1399 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0608 0.0608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.02 2 1 -0.20 0.20 0.00 0.19 -0.19 0.03 -0.24 0.23 0.03 3 1 0.00 -0.20 0.20 0.00 0.16 -0.16 -0.03 -0.23 0.23 4 1 0.20 0.00 -0.20 -0.19 -0.03 0.19 0.20 0.00 -0.20 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.02 6 1 0.20 -0.20 0.00 0.19 -0.19 -0.03 -0.24 0.23 -0.03 7 1 0.00 0.20 0.20 0.00 0.16 0.16 -0.03 -0.23 -0.23 8 1 -0.20 0.00 -0.20 -0.19 -0.03 -0.19 0.20 0.00 0.20 9 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.02 10 1 0.00 0.20 -0.20 0.00 -0.20 0.20 0.03 -0.19 0.20 11 1 0.20 0.00 0.20 -0.23 0.03 -0.23 -0.16 0.00 -0.16 12 1 -0.20 -0.20 0.00 0.23 0.24 -0.03 0.19 0.19 0.03 13 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.02 14 1 0.20 0.20 0.00 0.23 0.24 0.03 0.19 0.19 -0.03 15 1 0.00 -0.20 -0.20 0.00 -0.20 -0.20 0.03 -0.19 -0.19 16 1 -0.20 0.00 0.20 -0.23 0.03 0.23 -0.16 0.00 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.1399 363.4774 363.4774 Red. masses -- 1.0333 2.3579 2.3579 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.15 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 7 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 8 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.15 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.15 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 15 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.7670 457.7670 457.7670 Red. masses -- 2.3734 2.3734 2.3734 Frc consts -- 0.2930 0.2930 0.2930 IR Inten -- 0.2610 0.2610 0.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 -0.09 0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 -0.17 0.17 0.01 0.00 0.00 0.23 3 1 0.00 0.01 -0.16 -0.30 0.03 -0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 -0.02 0.30 0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 -0.09 0.09 0.00 0.11 0.11 0.02 6 1 -0.13 -0.13 0.29 -0.17 0.17 -0.01 0.01 0.01 0.21 7 1 0.01 0.02 0.16 -0.30 0.02 0.14 0.20 0.21 0.02 8 1 0.02 0.03 0.15 -0.03 0.30 -0.15 0.21 0.20 0.02 9 6 0.10 0.09 0.00 0.06 -0.07 -0.16 0.11 -0.11 0.02 10 1 0.30 0.02 -0.15 -0.02 0.01 -0.15 0.19 -0.21 0.03 11 1 0.03 0.29 0.14 -0.02 0.01 -0.16 0.21 -0.21 0.02 12 1 0.17 0.17 0.00 0.13 -0.13 -0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 0.06 -0.07 0.16 -0.11 0.11 0.02 14 1 0.17 0.17 0.01 0.13 -0.13 0.28 -0.01 0.00 0.22 15 1 0.29 0.03 0.15 -0.02 0.01 0.15 -0.21 0.21 0.02 16 1 0.02 0.30 -0.14 -0.01 0.01 0.16 -0.21 0.19 0.03 17 7 -0.10 -0.11 0.00 0.11 -0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.8811 943.2317 943.2317 Red. masses -- 4.0367 2.6865 2.6865 Frc consts -- 1.2879 1.4082 1.4082 IR Inten -- 0.0000 21.4370 21.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 0.15 0.15 0.13 0.23 0.23 0.30 0.04 0.04 -0.02 3 1 0.13 0.15 0.15 -0.12 -0.14 0.00 0.10 0.14 0.10 4 1 0.15 0.13 0.15 -0.15 -0.13 0.00 0.14 0.10 0.10 5 6 -0.15 -0.15 0.15 -0.13 -0.13 0.08 0.06 0.06 -0.12 6 1 -0.15 -0.15 0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.21 7 1 -0.13 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.08 8 1 -0.15 -0.13 0.15 0.02 0.03 0.07 0.20 0.16 -0.08 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.13 -0.15 -0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 11 1 0.15 -0.13 -0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 12 1 0.15 -0.15 -0.13 -0.24 0.19 0.27 0.01 0.16 0.09 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.15 -0.13 0.19 -0.24 0.26 0.16 0.01 0.09 15 1 -0.13 0.15 -0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 16 1 -0.15 0.13 -0.15 -0.04 -0.01 0.11 -0.16 0.27 -0.20 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.16 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 943.2317 1080.2375 1080.2375 Red. masses -- 2.6865 1.1940 1.1940 Frc consts -- 1.4082 0.8209 0.8209 IR Inten -- 21.4370 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.01 -0.04 0.03 0.04 0.01 -0.06 2 1 -0.08 0.09 0.00 -0.17 -0.04 -0.15 0.17 0.24 0.28 3 1 -0.26 -0.14 -0.22 -0.07 0.04 -0.14 -0.22 -0.24 -0.07 4 1 0.14 0.26 0.22 0.18 0.22 0.14 -0.17 -0.07 0.07 5 6 0.04 -0.04 0.00 0.01 -0.04 -0.03 0.04 0.01 0.06 6 1 -0.09 0.08 0.00 -0.18 -0.04 0.15 0.17 0.24 -0.28 7 1 -0.26 -0.14 0.22 -0.07 0.04 0.14 -0.22 -0.24 0.07 8 1 0.14 0.26 -0.22 0.18 0.22 -0.14 -0.17 -0.07 -0.07 9 6 -0.10 0.10 0.14 -0.01 0.04 -0.06 -0.04 -0.01 -0.03 10 1 -0.14 0.18 0.10 0.07 -0.17 0.07 0.22 -0.18 -0.14 11 1 -0.18 0.14 0.10 0.24 -0.22 -0.07 0.04 0.07 0.14 12 1 0.04 -0.04 -0.12 -0.24 0.17 0.28 -0.04 0.18 0.15 13 6 -0.10 0.10 -0.14 -0.01 0.04 0.06 -0.04 -0.01 0.03 14 1 0.04 -0.04 0.12 -0.24 0.17 -0.28 -0.04 0.17 -0.15 15 1 -0.14 0.19 -0.10 0.07 -0.17 -0.07 0.22 -0.18 0.14 16 1 -0.18 0.14 -0.10 0.24 -0.22 0.07 0.04 0.07 -0.14 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2375 1187.6696 1187.6696 Red. masses -- 1.1940 1.3019 1.3019 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.19 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.20 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 -0.11 0.11 0.00 -0.19 -0.20 0.25 0.11 -0.11 0.00 7 1 -0.23 -0.11 0.22 0.12 0.20 0.00 0.21 0.11 -0.23 8 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.20 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.19 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 -0.19 0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 0.22 0.12 -0.20 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6033 1305.6033 1305.6033 Red. masses -- 2.0714 2.0714 2.0714 Frc consts -- 2.0803 2.0803 2.0803 IR Inten -- 1.0656 1.0656 1.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.08 -0.28 0.09 0.26 -0.08 -0.09 -0.10 0.02 4 1 0.07 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 -0.20 0.20 0.00 0.14 0.14 -0.19 0.16 0.15 -0.15 7 1 -0.21 -0.08 0.28 -0.03 -0.17 -0.05 -0.13 -0.23 -0.05 8 1 0.08 0.20 -0.28 -0.16 -0.03 -0.06 -0.23 -0.13 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.12 0.17 -0.03 0.00 0.19 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.23 -0.11 -0.22 -0.15 -0.24 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 0.11 -0.11 0.09 -0.11 0.22 -0.22 -0.25 -0.15 -0.06 15 1 -0.12 0.17 0.03 0.12 -0.23 0.01 -0.18 0.01 -0.29 16 1 -0.17 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 17 7 -0.16 0.16 0.00 0.04 0.05 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.9971 1455.9971 1455.9971 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4269 1.4269 1.4269 IR Inten -- 5.9016 5.9016 5.9016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 -0.01 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.01 0.09 0.09 0.20 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.02 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.16 0.16 -0.33 -0.02 0.02 -0.01 -0.11 -0.11 0.25 7 1 0.32 0.14 -0.16 -0.01 0.00 0.02 -0.26 -0.14 0.11 8 1 0.14 0.32 -0.16 0.00 0.02 -0.02 -0.14 -0.26 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 10 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.02 0.16 -0.17 -0.34 -0.10 0.10 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 14 1 -0.02 -0.02 0.01 0.16 -0.17 0.34 0.10 -0.10 0.23 15 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 16 1 0.01 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.8957 1489.8957 1489.8957 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3649 1.3649 1.3649 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.01 0.01 0.01 0.02 -0.03 2 1 0.26 -0.25 0.01 0.20 -0.12 0.09 0.02 -0.16 -0.18 3 1 -0.15 -0.18 0.06 -0.14 -0.01 -0.10 0.04 -0.27 0.30 4 1 0.19 0.14 -0.07 0.22 0.04 -0.19 -0.13 0.14 0.25 5 6 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.01 0.02 0.03 6 1 -0.25 0.26 -0.01 0.20 -0.12 -0.09 0.00 -0.15 0.18 7 1 0.14 0.19 0.08 -0.14 -0.01 0.10 0.05 -0.26 -0.30 8 1 -0.18 -0.15 -0.06 0.22 0.04 0.19 -0.14 0.13 -0.25 9 6 0.02 0.02 0.00 0.02 -0.01 0.03 -0.01 -0.02 0.01 10 1 0.15 -0.19 0.07 0.14 0.14 -0.25 -0.04 0.22 -0.19 11 1 -0.19 0.15 -0.07 -0.26 -0.04 -0.30 0.01 -0.13 -0.10 12 1 -0.26 -0.26 0.00 -0.16 -0.01 0.18 0.11 0.19 0.09 13 6 -0.02 -0.02 0.00 0.02 -0.01 -0.03 -0.01 -0.02 -0.01 14 1 0.25 0.25 0.00 -0.16 -0.01 -0.18 0.13 0.20 -0.09 15 1 -0.14 0.18 0.06 0.14 0.14 0.25 -0.05 0.23 0.19 16 1 0.18 -0.14 -0.07 -0.26 -0.04 0.30 0.02 -0.14 0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.2233 1504.2233 1509.5614 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3788 1.3788 1.5771 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.04 2 1 -0.25 0.25 0.00 0.08 0.08 0.17 0.11 0.11 0.24 3 1 0.15 0.19 -0.06 -0.09 0.18 -0.25 0.24 0.11 0.11 4 1 -0.19 -0.15 0.06 0.18 -0.08 -0.26 0.11 0.24 0.11 5 6 -0.02 0.02 0.00 0.01 0.01 0.02 0.04 0.04 -0.04 6 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 -0.11 -0.11 0.24 7 1 -0.15 -0.19 -0.06 0.09 -0.18 -0.25 -0.24 -0.11 0.11 8 1 0.19 0.15 0.06 -0.18 0.08 -0.26 -0.11 -0.24 0.11 9 6 0.02 0.02 0.00 -0.01 0.01 -0.02 -0.04 0.04 0.04 10 1 0.15 -0.19 0.06 -0.09 -0.18 0.25 0.24 -0.11 -0.11 11 1 -0.19 0.15 -0.06 0.18 0.08 0.26 0.11 -0.24 -0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 0.11 -0.11 -0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 0.04 -0.04 0.04 14 1 0.25 0.25 0.00 -0.08 0.08 -0.17 -0.11 0.11 -0.24 15 1 -0.15 0.19 0.06 0.09 0.18 0.25 -0.24 0.11 -0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.08 0.26 -0.11 0.24 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6804 1534.6804 1534.6804 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1783 53.1783 53.1783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 1 -0.29 0.30 0.01 -0.10 -0.08 -0.20 0.06 0.06 0.12 3 1 0.20 0.24 -0.06 0.11 -0.16 0.27 -0.05 0.11 -0.15 4 1 -0.23 -0.20 0.05 -0.18 0.09 0.27 0.11 -0.05 -0.15 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 1 -0.30 0.29 0.00 0.07 0.09 -0.17 0.07 0.07 -0.15 7 1 0.20 0.24 0.05 -0.08 0.16 0.24 -0.07 0.13 0.19 8 1 -0.24 -0.20 -0.06 0.14 -0.10 0.24 0.13 -0.07 0.19 9 6 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.02 0.00 10 1 0.06 0.13 -0.18 -0.08 -0.18 0.25 -0.21 0.23 -0.03 11 1 -0.12 -0.07 -0.18 0.14 0.11 0.24 0.25 -0.19 0.08 12 1 -0.07 0.07 0.14 0.06 -0.11 -0.18 0.30 0.29 -0.02 13 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 14 1 -0.06 0.06 -0.13 -0.11 0.06 -0.19 0.29 0.30 -0.02 15 1 0.06 0.12 0.17 0.11 0.14 0.25 -0.19 0.25 0.08 16 1 -0.11 -0.06 0.17 -0.18 -0.08 0.26 0.23 -0.21 -0.03 17 7 0.04 -0.04 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3088.0550 3088.0550 3088.0550 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7876 5.7876 5.7876 IR Inten -- 1.0664 1.0664 1.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 2 1 -0.02 -0.03 0.03 0.23 0.23 -0.25 -0.16 -0.16 0.17 3 1 0.03 -0.03 -0.03 -0.25 0.24 0.24 0.16 -0.15 -0.15 4 1 -0.02 0.02 -0.02 0.24 -0.25 0.24 -0.15 0.16 -0.15 5 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.01 0.01 6 1 -0.02 -0.02 -0.02 0.22 0.22 0.24 0.17 0.17 0.18 7 1 0.02 -0.02 0.02 -0.24 0.22 -0.22 -0.18 0.17 -0.17 8 1 -0.02 0.02 0.02 0.23 -0.24 -0.23 0.17 -0.18 -0.17 9 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.24 0.23 0.23 0.03 0.03 0.03 -0.17 -0.16 -0.16 11 1 -0.23 -0.24 0.23 -0.03 -0.03 0.03 0.16 0.17 -0.16 12 1 -0.23 0.23 -0.24 -0.03 0.03 -0.03 0.17 -0.17 0.18 13 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.23 0.23 0.24 -0.02 0.02 0.02 -0.16 0.16 0.17 15 1 0.25 0.23 -0.23 0.02 0.01 -0.01 0.17 0.16 -0.16 16 1 -0.23 -0.25 -0.23 -0.02 -0.02 -0.02 -0.16 -0.17 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.2228 3189.8135 3189.8135 Red. masses -- 1.0322 1.1087 1.1087 Frc consts -- 5.8266 6.6468 6.6468 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.02 -0.03 0.05 2 1 0.16 0.16 -0.17 -0.05 -0.06 0.05 0.28 0.28 -0.29 3 1 -0.17 0.16 0.16 -0.18 0.17 0.17 0.12 -0.12 -0.11 4 1 0.16 -0.17 0.16 -0.11 0.12 -0.12 -0.17 0.17 -0.16 5 6 0.01 0.01 -0.01 0.03 -0.02 0.01 -0.02 -0.03 -0.05 6 1 -0.16 -0.16 -0.17 -0.05 -0.06 -0.05 0.28 0.28 0.29 7 1 0.17 -0.16 0.16 -0.17 0.16 -0.16 0.12 -0.12 0.11 8 1 -0.16 0.17 0.16 -0.10 0.11 0.11 -0.17 0.17 0.16 9 6 -0.01 0.01 0.01 -0.03 0.02 -0.05 0.02 0.03 -0.01 10 1 -0.17 -0.16 -0.16 0.18 0.18 0.17 -0.12 -0.11 -0.11 11 1 0.16 0.17 -0.16 -0.11 -0.11 0.10 -0.16 -0.17 0.16 12 1 0.16 -0.16 0.17 0.28 -0.28 0.29 0.06 -0.05 0.05 13 6 0.01 -0.01 0.01 -0.03 0.02 0.05 0.02 0.03 0.01 14 1 -0.16 0.16 0.17 0.28 -0.28 -0.29 0.06 -0.05 -0.05 15 1 0.17 0.16 -0.16 0.17 0.16 -0.15 -0.12 -0.11 0.12 16 1 -0.16 -0.17 -0.16 -0.12 -0.12 -0.11 -0.17 -0.17 -0.17 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 -- 3189.8135 3190.6482 3190.6482 Red. masses -- 1.1087 1.1100 1.1100 Frc consts -- 6.6468 6.6576 6.6576 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.23 -0.23 0.24 3 1 0.21 -0.19 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 4 1 0.19 -0.20 0.20 -0.20 0.21 -0.20 0.12 -0.12 0.11 5 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.23 0.23 0.24 7 1 -0.21 0.20 -0.21 0.21 -0.20 0.20 0.12 -0.12 0.11 8 1 -0.20 0.21 0.21 0.20 -0.21 -0.20 -0.12 0.12 0.11 9 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 10 1 -0.21 -0.19 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 11 1 -0.20 -0.21 0.21 -0.20 -0.21 0.20 0.12 0.12 -0.11 12 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.23 0.23 -0.24 13 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.23 -0.23 -0.24 15 1 0.21 0.20 -0.21 0.21 0.20 -0.20 0.12 0.12 -0.11 16 1 0.19 0.20 0.20 0.20 0.21 0.20 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.7724 3194.7724 3194.7724 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6674 6.6674 6.6674 IR Inten -- 0.7855 0.7855 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.04 0.04 0.00 -0.02 -0.02 0.04 2 1 0.16 0.17 -0.17 -0.02 -0.01 0.02 0.23 0.23 -0.24 3 1 0.11 -0.11 -0.10 0.25 -0.23 -0.24 0.12 -0.12 -0.11 4 1 -0.05 0.05 -0.05 0.25 -0.26 0.25 -0.12 0.12 -0.12 5 6 -0.02 -0.01 -0.03 -0.04 0.04 0.00 0.02 0.02 0.04 6 1 0.17 0.17 0.17 -0.03 -0.01 -0.02 -0.23 -0.23 -0.24 7 1 0.11 -0.11 0.10 0.25 -0.23 0.24 -0.12 0.12 -0.11 8 1 -0.05 0.06 0.05 0.25 -0.26 -0.26 0.12 -0.12 -0.11 9 6 -0.04 -0.04 0.00 -0.01 0.02 -0.03 0.02 -0.02 0.04 10 1 0.26 0.25 0.26 0.05 0.05 0.05 -0.12 -0.12 -0.11 11 1 0.23 0.25 -0.24 -0.11 -0.11 0.10 0.12 0.12 -0.12 12 1 0.01 -0.03 0.02 0.17 -0.16 0.17 -0.23 0.23 -0.24 13 6 -0.04 -0.04 0.00 -0.01 0.02 0.03 -0.02 0.02 0.04 14 1 0.01 -0.02 -0.02 0.17 -0.17 -0.17 0.23 -0.23 -0.24 15 1 0.26 0.25 -0.25 0.06 0.05 -0.05 0.12 0.12 -0.12 16 1 0.23 0.25 0.24 -0.11 -0.11 -0.10 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 390.88386 390.88386 390.88386 X -0.08285 0.00000 0.99656 Y 0.99656 0.00000 0.08285 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22158 0.22158 0.22158 Rotational constants (GHZ): 4.61708 4.61708 4.61708 Zero-point vibrational energy 431961.6 (Joules/Mol) 103.24130 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.29 454.85 454.85 454.85 522.96 (Kelvin) 522.96 658.62 658.62 658.62 1058.77 1357.10 1357.10 1357.10 1554.22 1554.22 1554.22 1708.79 1708.79 1878.47 1878.47 1878.47 2094.85 2094.85 2094.85 2143.62 2143.62 2143.62 2164.24 2164.24 2171.92 2208.06 2208.06 2208.06 4443.02 4443.02 4443.02 4453.33 4589.42 4589.42 4589.42 4590.63 4590.63 4596.56 4596.56 4596.56 Zero-point correction= 0.164525 (Hartree/Particle) Thermal correction to Energy= 0.171004 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138158 Sum of electronic and zero-point Energies= -214.016801 Sum of electronic and thermal Energies= -214.010323 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.593 71.119 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.529 18.632 11.639 Vibration 1 0.646 1.815 1.984 Vibration 2 0.703 1.643 1.330 Vibration 3 0.703 1.643 1.330 Vibration 4 0.703 1.643 1.330 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.283150D-63 -63.547984 -146.324640 Total V=0 0.134376D+13 12.128322 27.926495 Vib (Bot) 0.154926D-74 -74.809876 -172.256106 Vib (Bot) 1 0.912423D+00 -0.039804 -0.091652 Vib (Bot) 2 0.595984D+00 -0.224766 -0.517542 Vib (Bot) 3 0.595984D+00 -0.224766 -0.517542 Vib (Bot) 4 0.595984D+00 -0.224766 -0.517542 Vib (Bot) 5 0.503098D+00 -0.298347 -0.686969 Vib (Bot) 6 0.503098D+00 -0.298347 -0.686969 Vib (Bot) 7 0.372246D+00 -0.429170 -0.988201 Vib (Bot) 8 0.372246D+00 -0.429170 -0.988201 Vib (Bot) 9 0.372246D+00 -0.429170 -0.988201 Vib (V=0) 0.735241D+01 0.866430 1.995028 Vib (V=0) 1 0.154044D+01 0.187645 0.432068 Vib (V=0) 2 0.127794D+01 0.106512 0.245252 Vib (V=0) 3 0.127794D+01 0.106512 0.245252 Vib (V=0) 4 0.127794D+01 0.106512 0.245252 Vib (V=0) 5 0.120930D+01 0.082534 0.190043 Vib (V=0) 6 0.120930D+01 0.082534 0.190043 Vib (V=0) 7 0.112335D+01 0.050516 0.116317 Vib (V=0) 8 0.112335D+01 0.050516 0.116317 Vib (V=0) 9 0.112335D+01 0.050516 0.116317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729016D+04 3.862737 8.894280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068579 0.000068579 0.000068579 2 1 -0.000042141 -0.000042141 0.000040499 3 1 0.000040499 -0.000042141 -0.000042141 4 1 -0.000042141 0.000040499 -0.000042141 5 6 -0.000068579 -0.000068579 0.000068579 6 1 0.000042141 0.000042141 0.000040499 7 1 -0.000040499 0.000042141 -0.000042141 8 1 0.000042141 -0.000040499 -0.000042141 9 6 0.000068579 -0.000068579 -0.000068579 10 1 0.000040499 0.000042141 0.000042141 11 1 -0.000042141 -0.000040499 0.000042141 12 1 -0.000042141 0.000042141 -0.000040499 13 6 -0.000068579 0.000068579 -0.000068579 14 1 0.000042141 -0.000042141 -0.000040499 15 1 -0.000040499 -0.000042141 0.000042141 16 1 0.000042141 0.000040499 0.000042141 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068579 RMS 0.000048252 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 --- 0.00180 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05313 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10850 0.10850 Eigenvalues --- 0.10850 0.11252 0.11252 0.11252 0.13279 Eigenvalues --- 0.13279 0.19523 0.19523 0.19523 0.23882 Eigenvalues --- 0.42318 0.42318 0.42318 0.61543 0.66979 Eigenvalues --- 0.66979 0.66979 0.77919 0.77919 0.77919 Eigenvalues --- 0.90641 0.90641 0.90641 0.94110 0.94110 Angle between quadratic step and forces= 22.27 degrees. ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 Y1 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 Z1 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 X2 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Y2 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Z2 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 X3 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 Y3 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Z3 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 X4 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Y4 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 Z4 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 X5 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 Y5 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 Z5 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 X6 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Y6 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Z6 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 X7 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 Y7 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Z7 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 X8 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Y8 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 Z8 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 X9 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 Y9 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 Z9 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 X10 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 Y10 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Z10 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 X11 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Y11 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 Z11 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 X12 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Y12 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Z12 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 X13 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 Y13 1.64681 0.00007 0.00000 0.00010 0.00010 1.64691 Z13 -1.64681 -0.00007 0.00000 -0.00010 -0.00010 -1.64691 X14 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Y14 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Z14 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 X15 -0.44103 -0.00004 0.00000 -0.00014 -0.00014 -0.44116 Y15 2.82802 -0.00004 0.00000 -0.00006 -0.00006 2.82796 Z15 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 X16 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 Y16 0.44103 0.00004 0.00000 0.00014 0.00014 0.44116 Z16 -2.82802 0.00004 0.00000 0.00006 0.00006 -2.82796 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 0.000069 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.040905D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| ISI17|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) ge om=connectivity||[N(CH3)4]_OPT_631G||1,1|C,0.871455,0.871455,0.871455| H,1.496526,1.496526,0.233381|H,0.233381,1.496526,1.496526|H,1.496526,0 .233381,1.496526|C,-0.871455,-0.871455,0.871455|H,-1.496526,-1.496526, 0.233381|H,-0.233381,-1.496526,1.496526|H,-1.496526,-0.233381,1.496526 |C,0.871455,-0.871455,-0.871455|H,0.233381,-1.496526,-1.496526|H,1.496 526,-0.233381,-1.496526|H,1.496526,-1.496526,-0.233381|C,-0.871455,0.8 71455,-0.871455|H,-1.496526,1.496526,-0.233381|H,-0.233381,1.496526,-1 .496526|H,-1.496526,0.233381,-1.496526|N,0.,0.,0.||Version=EM64W-G09Re vD.01|State=1-A1|HF=-214.1813269|RMSD=2.156e-009|RMSF=4.825e-005|ZeroP oint=0.1645255|Thermal=0.1710043|Dipole=0.,0.,0.|DipoleDeriv=0.1904712 ,0.120062,0.120062,0.120062,0.1904712,0.120062,0.120062,0.120062,0.190 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 16:13:00 2019.