Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=H:\3rdyearlab - comp\TW_N(CH3)4+_OPT_SYM_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- N(CH3)4+ Freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87155 0.87155 0.87155 H 1.49637 1.49637 0.23305 H 0.23305 1.49637 1.49637 H 1.49637 0.23305 1.49637 C -0.87155 -0.87155 0.87155 H -1.49637 -0.23305 1.49637 H -1.49637 -1.49637 0.23305 H -0.23305 -1.49637 1.49637 C 0.87155 -0.87155 -0.87155 H 0.23305 -1.49637 -1.49637 H 1.49637 -0.23305 -1.49637 H 1.49637 -1.49637 -0.23305 C -0.87155 0.87155 -0.87155 H -0.23305 1.49637 -1.49637 H -1.49637 0.23305 -1.49637 H -1.49637 1.49637 -0.23305 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 0.871550 0.871550 0.871550 2 1 0 1.496373 1.496373 0.233048 3 1 0 0.233048 1.496373 1.496373 4 1 0 1.496373 0.233048 1.496373 5 6 0 -0.871550 -0.871550 0.871550 6 1 0 -1.496373 -0.233048 1.496373 7 1 0 -1.496373 -1.496373 0.233048 8 1 0 -0.233048 -1.496373 1.496373 9 6 0 0.871550 -0.871550 -0.871550 10 1 0 0.233048 -1.496373 -1.496373 11 1 0 1.496373 -0.233048 -1.496373 12 1 0 1.496373 -1.496373 -0.233048 13 6 0 -0.871550 0.871550 -0.871550 14 1 0 -0.233048 1.496373 -1.496373 15 1 0 -1.496373 0.233048 -1.496373 16 1 0 -1.496373 1.496373 -0.233048 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090180 0.000000 3 H 1.090180 1.786611 0.000000 4 H 1.090180 1.786611 1.786611 0.000000 5 C 2.465116 3.409077 2.686559 2.686559 0.000000 6 H 2.686559 3.680138 2.445771 3.028824 1.090180 7 H 3.409077 4.232382 3.680138 3.680138 1.090180 8 H 2.686559 3.680138 3.028824 2.445771 1.090180 9 C 2.465116 2.686559 3.409077 2.686559 2.465116 10 H 3.409077 3.680138 4.232382 3.680138 2.686559 11 H 2.686559 2.445771 3.680138 3.028824 3.409077 12 H 2.686559 3.028824 3.680138 2.445771 2.686559 13 C 2.465116 2.686559 2.686559 3.409077 2.465116 14 H 2.686559 2.445771 3.028824 3.680138 3.409077 15 H 3.409077 3.680138 3.680138 4.232382 2.686559 16 H 2.686559 3.028824 2.445771 3.680138 2.686559 17 N 1.509569 2.128985 2.128985 2.128985 1.509569 6 7 8 9 10 6 H 0.000000 7 H 1.786611 0.000000 8 H 1.786611 1.786611 0.000000 9 C 3.409077 2.686559 2.686559 0.000000 10 H 3.680138 2.445771 3.028824 1.090180 0.000000 11 H 4.232382 3.680138 3.680138 1.090180 1.786611 12 H 3.680138 3.028824 2.445771 1.090180 1.786611 13 C 2.686559 2.686559 3.409077 2.465116 2.686559 14 H 3.680138 3.680138 4.232382 2.686559 3.028824 15 H 3.028824 2.445771 3.680138 2.686559 2.445771 16 H 2.445771 3.028824 3.680138 3.409077 3.680138 17 N 2.128985 2.128985 2.128985 1.509569 2.128985 11 12 13 14 15 11 H 0.000000 12 H 1.786611 0.000000 13 C 2.686559 3.409077 0.000000 14 H 2.445771 3.680138 1.090180 0.000000 15 H 3.028824 3.680138 1.090180 1.786611 0.000000 16 H 3.680138 4.232382 1.090180 1.786611 1.786611 17 N 2.128985 2.128985 1.509569 2.128985 2.128985 16 17 16 H 0.000000 17 N 2.128985 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 0.871550 0.871550 0.871550 2 1 0 1.496373 1.496373 0.233048 3 1 0 0.233048 1.496373 1.496373 4 1 0 1.496373 0.233048 1.496373 5 6 0 -0.871550 -0.871550 0.871550 6 1 0 -1.496373 -0.233048 1.496373 7 1 0 -1.496373 -1.496373 0.233048 8 1 0 -0.233048 -1.496373 1.496373 9 6 0 0.871550 -0.871550 -0.871550 10 1 0 0.233048 -1.496373 -1.496373 11 1 0 1.496373 -0.233048 -1.496373 12 1 0 1.496373 -1.496373 -0.233048 13 6 0 -0.871550 0.871550 -0.871550 14 1 0 -0.233048 1.496373 -1.496373 15 1 0 -1.496373 0.233048 -1.496373 16 1 0 -1.496373 1.496373 -0.233048 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167716 4.6167716 4.6167716 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 213.0767266964 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) = -214.181326563 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.50D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.78D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.48D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80745 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13308 -0.06867 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00430 -0.00430 -0.00430 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29159 0.29159 0.29159 0.29674 Alpha virt. eigenvalues -- 0.29674 0.37120 0.44838 0.44838 0.44838 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67851 0.67851 0.67851 0.67956 Alpha virt. eigenvalues -- 0.72994 0.73114 0.73114 0.73114 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27489 1.27489 1.27489 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58805 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61869 1.63906 1.63906 1.69265 1.69265 Alpha virt. eigenvalues -- 1.69265 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91313 1.91313 1.92351 1.92351 2.10499 Alpha virt. eigenvalues -- 2.10499 2.10499 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47219 2.47828 2.47828 2.47828 2.66403 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71256 2.71256 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75260 2.95980 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20520 3.20520 3.20520 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32436 3.32436 3.96290 Alpha virt. eigenvalues -- 4.31120 4.33167 4.33167 4.33167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64878 -10.41437 -10.41437 -10.41437 -10.41435 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 19 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 25 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 30 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 34 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 38 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 41 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 49 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 57 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 58 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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0.13284 -0.29143 55 3PZ -0.26637 -0.19126 -0.19126 0.13669 -0.31736 56 8 H 1S 0.22530 0.36250 -0.22530 -0.38821 0.04559 57 2S 0.14621 0.22202 -0.14621 -0.33344 0.03916 58 3PX -0.19126 -0.26637 0.19126 0.34318 -0.04030 59 3PY 0.20937 0.27539 -0.22316 -0.31724 0.04403 60 3PZ -0.22316 -0.27539 0.20937 0.31881 -0.03067 61 9 C 1S 0.01841 -0.01841 0.01841 0.00000 0.00000 62 2S 0.00401 -0.00401 0.00401 0.00000 0.00000 63 2PX -0.10551 -0.40998 -0.10551 -0.34224 0.04019 64 2PY 0.10551 -0.10551 -0.40998 -0.20593 -0.27629 65 2PZ -0.40998 -0.10551 0.10551 -0.13631 0.31648 66 3S -0.30669 0.30669 -0.30669 0.00000 0.00000 67 3PX -0.00258 -0.33720 -0.00258 -0.26910 0.03160 68 3PY 0.00258 -0.00258 -0.33720 -0.16192 -0.21725 69 3PZ -0.33720 -0.00258 0.00258 -0.10718 0.24885 70 4XX 0.06850 -0.04291 0.06850 -0.03948 0.00464 71 4YY 0.06850 -0.06850 0.04291 0.02375 0.03187 72 4ZZ 0.04291 -0.06850 0.06850 0.01572 -0.03650 73 4XY 0.55097 0.14476 -0.14476 0.20549 -0.47710 74 4XZ -0.14476 0.14476 0.55097 0.31044 0.41651 75 4YZ 0.14476 0.55097 0.14476 0.51593 -0.06059 76 10 H 1S -0.22530 -0.36250 -0.22530 -0.38821 0.04559 77 2S -0.14621 -0.22202 -0.14621 -0.33344 0.03916 78 3PX -0.19126 -0.26637 -0.19126 -0.34318 0.04030 79 3PY -0.20937 -0.27539 -0.22316 -0.31724 0.04403 80 3PZ -0.22316 -0.27539 -0.20937 -0.31881 0.03067 81 11 H 1S -0.22530 0.22530 0.36250 0.23359 0.31340 82 2S -0.14621 0.14621 0.22202 0.20063 0.26919 83 3PX 0.20937 -0.22316 -0.27539 -0.18596 -0.26076 84 3PY 0.19126 -0.19126 -0.26637 -0.20650 -0.27705 85 3PZ -0.22316 0.20937 0.27539 0.19675 0.25272 86 12 H 1S 0.36250 0.22530 -0.22530 0.15462 -0.35900 87 2S 0.22202 0.14621 -0.14621 0.13281 -0.30835 88 3PX -0.27539 -0.22316 0.20937 -0.12048 0.29675 89 3PY 0.27539 0.20937 -0.22316 0.13284 -0.29143 90 3PZ -0.26637 -0.19126 0.19126 -0.13669 0.31736 91 13 C 1S 0.01841 0.01841 -0.01841 0.00000 0.00000 92 2S 0.00401 0.00401 -0.00401 0.00000 0.00000 93 2PX 0.10551 -0.40998 -0.10551 0.34224 -0.04019 94 2PY -0.10551 -0.10551 -0.40998 0.20593 0.27629 95 2PZ -0.40998 0.10551 -0.10551 -0.13631 0.31648 96 3S -0.30669 -0.30669 0.30669 0.00000 0.00000 97 3PX 0.00258 -0.33720 -0.00258 0.26910 -0.03160 98 3PY -0.00258 -0.00258 -0.33720 0.16192 0.21725 99 3PZ -0.33720 0.00258 -0.00258 -0.10718 0.24885 100 4XX 0.06850 0.04291 -0.06850 -0.03948 0.00464 101 4YY 0.06850 0.06850 -0.04291 0.02375 0.03187 102 4ZZ 0.04291 0.06850 -0.06850 0.01572 -0.03650 103 4XY 0.55097 -0.14476 0.14476 0.20549 -0.47710 104 4XZ 0.14476 0.14476 0.55097 -0.31044 -0.41651 105 4YZ -0.14476 0.55097 0.14476 -0.51593 0.06059 106 14 H 1S -0.22530 0.36250 0.22530 -0.38821 0.04559 107 2S -0.14621 0.22202 0.14621 -0.33344 0.03916 108 3PX 0.19126 -0.26637 -0.19126 0.34318 -0.04030 109 3PY 0.20937 -0.27539 -0.22316 0.31724 -0.04403 110 3PZ -0.22316 0.27539 0.20937 -0.31881 0.03067 111 15 H 1S -0.22530 -0.22530 -0.36250 0.23359 0.31340 112 2S -0.14621 -0.14621 -0.22202 0.20063 0.26919 113 3PX -0.20937 -0.22316 -0.27539 0.18596 0.26076 114 3PY -0.19126 -0.19126 -0.26637 0.20650 0.27705 115 3PZ -0.22316 -0.20937 -0.27539 0.19675 0.25272 116 16 H 1S 0.36250 -0.22530 0.22530 0.15462 -0.35900 117 2S 0.22202 -0.14621 0.14621 0.13281 -0.30835 118 3PX 0.27539 -0.22316 0.20937 0.12048 -0.29675 119 3PY -0.27539 0.20937 -0.22316 -0.13284 0.29143 120 3PZ -0.26637 0.19126 -0.19126 -0.13669 0.31736 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.02408 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.02408 0.00000 0.00000 125 2PZ 0.02408 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.51093 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.51093 0.00000 0.00000 129 3PZ -0.51093 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.18345 0.02154 131 4YY 0.00000 0.00000 0.00000 0.11038 0.14810 132 4ZZ 0.00000 0.00000 0.00000 0.07306 -0.16964 133 4XY -0.27772 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 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-0.00740 -0.34682 0.00740 38 3PY -0.20952 -0.05605 -0.00740 0.00740 -0.34682 39 3PZ 0.20952 0.05605 -0.34682 -0.00740 -0.00740 40 4XX -0.41115 0.92672 -1.04824 1.01664 1.04824 41 4YY -0.41115 0.92672 -1.04824 1.04824 1.01664 42 4ZZ -0.41115 0.92672 -1.01664 1.04824 1.04824 43 4XY 0.12990 0.01672 -0.02692 -0.08016 -0.08016 44 4XZ -0.12990 -0.01672 -0.08016 0.08016 -0.02692 45 4YZ -0.12990 -0.01672 -0.08016 -0.02692 0.08016 46 6 H 1S 0.15528 -0.09958 0.11236 -0.11236 -0.10734 47 2S 0.02937 0.18072 -0.12285 0.12285 0.31386 48 3PX 0.04840 -0.08227 0.10401 -0.05149 -0.10840 49 3PY -0.08155 0.07200 -0.11072 0.11072 0.14680 50 3PZ -0.04840 0.08227 -0.05149 0.10401 0.10840 51 7 H 1S 0.15528 -0.09958 0.10734 -0.11236 -0.11236 52 2S 0.02937 0.18072 -0.31386 0.12285 0.12285 53 3PX 0.04840 -0.08227 0.10840 -0.05149 -0.10401 54 3PY 0.04840 -0.08227 0.10840 -0.10401 -0.05149 55 3PZ 0.08155 -0.07200 0.14680 -0.11072 -0.11072 56 8 H 1S 0.15528 -0.09958 0.11236 -0.10734 -0.11236 57 2S 0.02937 0.18072 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0.12285 -0.31386 0.12285 78 3PX 0.08155 -0.07200 -0.11072 0.14680 -0.11072 79 3PY 0.04840 -0.08227 -0.10401 0.10840 -0.05149 80 3PZ 0.04840 -0.08227 -0.05149 0.10840 -0.10401 81 11 H 1S 0.15528 -0.09958 -0.11236 0.11236 -0.10734 82 2S 0.02937 0.18072 0.12285 -0.12285 0.31386 83 3PX -0.04840 0.08227 0.10401 -0.05149 0.10840 84 3PY -0.08155 0.07200 0.11072 -0.11072 0.14680 85 3PZ 0.04840 -0.08227 -0.05149 0.10401 -0.10840 86 12 H 1S 0.15528 -0.09958 -0.10734 0.11236 -0.11236 87 2S 0.02937 0.18072 0.31386 -0.12285 0.12285 88 3PX -0.04840 0.08227 0.10840 -0.05149 0.10401 89 3PY 0.04840 -0.08227 -0.10840 0.10401 -0.05149 90 3PZ -0.08155 0.07200 0.14680 -0.11072 0.11072 91 13 C 1S -0.09712 0.20465 0.25707 0.25707 -0.25707 92 2S 0.66410 -1.34355 -1.26369 -1.26369 1.26369 93 2PX 0.02251 -0.02110 -0.02662 0.03756 0.02662 94 2PY -0.02251 0.02110 0.02662 0.02662 0.03756 95 2PZ 0.02251 -0.02110 0.03756 -0.02662 0.02662 96 3S -0.79968 -1.16645 -1.33815 -1.33815 1.33815 97 3PX -0.20952 -0.05605 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0.01517 0.01517 0.02132 -0.00048 118 3PX 0.00052 0.00007 0.00024 0.00019 0.00000 119 3PY 0.00052 0.00024 0.00007 0.00019 -0.00004 120 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00203 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00203 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00203 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53108 124 2PY 0.00000 0.00000 0.00000 0.53108 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53108 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15968 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15968 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15968 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64216 127 3PX 0.00000 0.18068 128 3PY 0.00000 0.00000 0.18068 129 3PZ 0.00000 0.00000 0.00000 0.18068 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.69691 4 2PY 0.69691 5 2PZ 0.69691 6 3S 0.60782 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28073 18 3PX 0.00420 19 3PY 0.00420 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28073 23 3PX 0.00345 24 3PY 0.00420 25 3PZ 0.00420 26 4 H 1S 0.52576 27 2S 0.28073 28 3PX 0.00420 29 3PY 0.00345 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69691 34 2PY 0.69691 35 2PZ 0.69691 36 3S 0.60782 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28073 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28073 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69691 64 2PY 0.69691 65 2PZ 0.69691 66 3S 0.60782 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28073 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52576 82 2S 0.28073 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52576 87 2S 0.28073 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69691 94 2PY 0.69691 95 2PZ 0.69691 96 3S 0.60782 97 3PX 0.27019 98 3PY 0.27019 99 3PZ 0.27019 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28073 108 3PX 0.00345 109 3PY 0.00420 110 3PZ 0.00420 111 15 H 1S 0.52576 112 2S 0.28073 113 3PX 0.00420 114 3PY 0.00345 115 3PZ 0.00420 116 16 H 1S 0.52576 117 2S 0.28073 118 3PX 0.00420 119 3PY 0.00420 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82464 124 2PY 0.82464 125 2PZ 0.82464 126 3S 0.88678 127 3PX 0.41444 128 3PY 0.41444 129 3PZ 0.41444 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 4.928617 0.390115 0.390115 0.390115 -0.045880 -0.002988 2 H 0.390115 0.499872 -0.023034 -0.023034 0.003861 0.000011 3 H 0.390115 -0.023034 0.499872 -0.023034 -0.002988 0.003156 4 H 0.390115 -0.023034 -0.023034 0.499872 -0.002988 -0.000389 5 C -0.045880 0.003861 -0.002988 -0.002988 4.928617 0.390115 6 H -0.002988 0.000011 0.003156 -0.000389 0.390115 0.499872 7 H 0.003861 -0.000192 0.000011 0.000011 0.390115 -0.023034 8 H -0.002988 0.000011 -0.000389 0.003156 0.390115 -0.023034 9 C -0.045880 -0.002988 0.003861 -0.002988 -0.045880 0.003861 10 H 0.003861 0.000011 -0.000192 0.000011 -0.002988 0.000011 11 H -0.002988 0.003156 0.000011 -0.000389 0.003861 -0.000192 12 H -0.002988 -0.000389 0.000011 0.003156 -0.002988 0.000011 13 C -0.045880 -0.002988 -0.002988 0.003861 -0.045880 -0.002988 14 H -0.002988 0.003156 -0.000389 0.000011 0.003861 0.000011 15 H 0.003861 0.000011 0.000011 -0.000192 -0.002988 -0.000389 16 H -0.002988 -0.000389 0.003156 0.000011 -0.002988 0.003156 17 N 0.240620 -0.028836 -0.028836 -0.028836 0.240620 -0.028836 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045880 0.003861 -0.002988 -0.002988 2 H -0.000192 0.000011 -0.002988 0.000011 0.003156 -0.000389 3 H 0.000011 -0.000389 0.003861 -0.000192 0.000011 0.000011 4 H 0.000011 0.003156 -0.002988 0.000011 -0.000389 0.003156 5 C 0.390115 0.390115 -0.045880 -0.002988 0.003861 -0.002988 6 H -0.023034 -0.023034 0.003861 0.000011 -0.000192 0.000011 7 H 0.499872 -0.023034 -0.002988 0.003156 0.000011 -0.000389 8 H -0.023034 0.499872 -0.002988 -0.000389 0.000011 0.003156 9 C -0.002988 -0.002988 4.928617 0.390115 0.390115 0.390115 10 H 0.003156 -0.000389 0.390115 0.499872 -0.023034 -0.023034 11 H 0.000011 0.000011 0.390115 -0.023034 0.499872 -0.023034 12 H -0.000389 0.003156 0.390115 -0.023034 -0.023034 0.499872 13 C -0.002988 0.003861 -0.045880 -0.002988 -0.002988 0.003861 14 H 0.000011 -0.000192 -0.002988 -0.000389 0.003156 0.000011 15 H 0.003156 0.000011 -0.002988 0.003156 -0.000389 0.000011 16 H -0.000389 0.000011 0.003861 0.000011 0.000011 -0.000192 17 N -0.028836 -0.028836 0.240620 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045880 -0.002988 0.003861 -0.002988 0.240620 2 H -0.002988 0.003156 0.000011 -0.000389 -0.028836 3 H -0.002988 -0.000389 0.000011 0.003156 -0.028836 4 H 0.003861 0.000011 -0.000192 0.000011 -0.028836 5 C -0.045880 0.003861 -0.002988 -0.002988 0.240620 6 H -0.002988 0.000011 -0.000389 0.003156 -0.028836 7 H -0.002988 0.000011 0.003156 -0.000389 -0.028836 8 H 0.003861 -0.000192 0.000011 0.000011 -0.028836 9 C -0.045880 -0.002988 -0.002988 0.003861 0.240620 10 H -0.002988 -0.000389 0.003156 0.000011 -0.028836 11 H -0.002988 0.003156 -0.000389 0.000011 -0.028836 12 H 0.003861 0.000011 0.000011 -0.000192 -0.028836 13 C 4.928617 0.390115 0.390115 0.390115 0.240620 14 H 0.390115 0.499872 -0.023034 -0.023034 -0.028836 15 H 0.390115 -0.023034 0.499872 -0.023034 -0.028836 16 H 0.390115 -0.023034 -0.023034 0.499872 -0.028836 17 N 0.240620 -0.028836 -0.028836 -0.028836 6.780949 Mulliken charges: 1 1 C -0.195596 2 H 0.181649 3 H 0.181649 4 H 0.181649 5 C -0.195596 6 H 0.181649 7 H 0.181649 8 H 0.181649 9 C -0.195596 10 H 0.181649 11 H 0.181649 12 H 0.181649 13 C -0.195596 14 H 0.181649 15 H 0.181649 16 H 0.181649 17 N -0.397403 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349351 5 C 0.349351 9 C 0.349351 13 C 0.349351 17 N -0.397403 APT charges: 1 1 C 0.190560 2 H 0.049948 3 H 0.049948 4 H 0.049948 5 C 0.190560 6 H 0.049948 7 H 0.049948 8 H 0.049948 9 C 0.190560 10 H 0.049948 11 H 0.049948 12 H 0.049948 13 C 0.190560 14 H 0.049948 15 H 0.049948 16 H 0.049948 17 N -0.361611 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340403 5 C 0.340403 9 C 0.340403 13 C 0.340403 17 N -0.361611 Electronic spatial extent (au): = 447.1668 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= -25.8371 YY= -25.8371 ZZ= -25.8371 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= 0.9851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1119 YYYY= -181.1119 ZZZZ= -181.1119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9887 XXZZ= -53.9887 YYZZ= -53.9887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130767266964D+02 E-N=-9.116134853272D+02 KE= 2.120106082731D+02 Symmetry A KE= 8.621747225469D+01 Symmetry B1 KE= 4.193104533946D+01 Symmetry B2 KE= 4.193104533946D+01 Symmetry B3 KE= 4.193104533946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648784 21.960542 2 (T2)--O -10.414366 15.884884 3 (T2)--O -10.414366 15.884884 4 (T2)--O -10.414366 15.884884 5 (A1)--O -10.414348 15.880953 6 (A1)--O -1.196359 1.779302 7 (T2)--O -0.925522 1.424995 8 (T2)--O -0.925522 1.424995 9 (T2)--O -0.925522 1.424995 10 (A1)--O -0.807445 1.477608 11 (T2)--O -0.698924 1.209623 12 (T2)--O -0.698924 1.209623 13 (T2)--O -0.698924 1.209623 14 (E)--O -0.622466 1.005166 15 (E)--O -0.622466 1.005166 16 (T1)--O -0.580352 1.123477 17 (T1)--O -0.580352 1.123477 18 (T1)--O -0.580352 1.123477 19 (T2)--O -0.579321 1.322543 20 (T2)--O -0.579321 1.322543 21 (T2)--O -0.579321 1.322543 22 (A1)--V -0.133079 1.098111 23 (A1)--V -0.068669 1.893734 24 (T2)--V -0.066635 1.237446 25 (T2)--V -0.066635 1.237446 26 (T2)--V -0.066635 1.237446 27 (T2)--V -0.026340 1.423054 28 (T2)--V -0.026340 1.423054 29 (T2)--V -0.026340 1.423054 30 (E)--V -0.011614 0.925482 31 (E)--V -0.011614 0.925482 32 (T2)--V -0.004302 1.250248 33 (T2)--V -0.004302 1.250248 34 (T2)--V -0.004302 1.250248 35 (T1)--V 0.038866 1.082407 36 (T1)--V 0.038866 1.082407 37 (T1)--V 0.038866 1.082407 38 (T2)--V 0.291594 1.860480 39 (T2)--V 0.291594 1.860480 40 (T2)--V 0.291594 1.860480 41 (E)--V 0.296740 1.612321 42 (E)--V 0.296740 1.612321 43 (A1)--V 0.371205 2.561632 44 (T2)--V 0.448384 1.799609 45 (T2)--V 0.448384 1.799609 46 (T2)--V 0.448384 1.799609 47 (T2)--V 0.548199 2.690244 48 (T2)--V 0.548199 2.690244 49 (T2)--V 0.548199 2.690244 50 (T1)--V 0.624781 2.184243 51 (T1)--V 0.624781 2.184243 52 (T1)--V 0.624781 2.184243 53 (T1)--V 0.678512 2.039276 54 (T1)--V 0.678512 2.039276 55 (T1)--V 0.678512 2.039276 56 (A1)--V 0.679559 2.464465 57 (A1)--V 0.729940 2.009027 58 (T2)--V 0.731142 2.542647 59 (T2)--V 0.731142 2.542647 60 (T2)--V 0.731142 2.542647 61 (E)--V 0.738255 2.409723 62 (E)--V 0.738255 2.409723 63 (T2)--V 0.779152 2.514946 64 (T2)--V 0.779152 2.514946 65 (T2)--V 0.779152 2.514946 66 (E)--V 1.035903 2.366723 67 (E)--V 1.035903 2.366723 68 (T2)--V 1.274891 2.475798 69 (T2)--V 1.274891 2.475798 70 (T2)--V 1.274891 2.475798 71 (T1)--V 1.302834 2.559889 72 (T1)--V 1.302834 2.559889 73 (T1)--V 1.302834 2.559889 74 (A1)--V 1.588055 3.270589 75 (T2)--V 1.618693 3.118746 76 (T2)--V 1.618693 3.118746 77 (T2)--V 1.618693 3.118746 78 (E)--V 1.639060 2.948484 79 (E)--V 1.639060 2.948484 80 (T2)--V 1.692655 3.372081 81 (T2)--V 1.692655 3.372081 82 (T2)--V 1.692655 3.372081 83 (T1)--V 1.822232 2.892480 84 (T1)--V 1.822232 2.892480 85 (T1)--V 1.822232 2.892480 86 (A2)--V 1.836570 2.834223 87 (T2)--V 1.868435 3.234541 88 (T2)--V 1.868435 3.234541 89 (T2)--V 1.868435 3.234541 90 (A1)--V 1.905960 3.698374 91 (T1)--V 1.913133 3.202386 92 (T1)--V 1.913133 3.202386 93 (T1)--V 1.913133 3.202386 94 (E)--V 1.923507 3.138708 95 (E)--V 1.923507 3.138708 96 (T2)--V 2.104991 3.465427 97 (T2)--V 2.104991 3.465427 98 (T2)--V 2.104991 3.465427 99 (T1)--V 2.218234 3.347349 100 (T1)--V 2.218234 3.347349 101 (T1)--V 2.218234 3.347349 102 (E)--V 2.407196 3.679615 103 (E)--V 2.407196 3.679615 104 (T2)--V 2.441377 3.627432 105 (T2)--V 2.441377 3.627432 106 (T2)--V 2.441377 3.627432 107 (A1)--V 2.472187 3.568441 108 (T2)--V 2.478279 3.769463 109 (T2)--V 2.478279 3.769463 110 (T2)--V 2.478279 3.769463 111 (T1)--V 2.664031 3.788388 112 (T1)--V 2.664031 3.788388 113 (T1)--V 2.664031 3.788388 114 (E)--V 2.712556 4.020379 115 (E)--V 2.712556 4.020379 116 (T2)--V 2.752602 4.201418 117 (T2)--V 2.752602 4.201418 118 (T2)--V 2.752602 4.201418 119 (A1)--V 2.959798 4.909483 120 (T2)--V 3.037601 4.951281 121 (T2)--V 3.037601 4.951281 122 (T2)--V 3.037601 4.951281 123 (T1)--V 3.205202 5.056551 124 (T1)--V 3.205202 5.056551 125 (T1)--V 3.205202 5.056551 126 (T2)--V 3.233221 5.098930 127 (T2)--V 3.233221 5.098930 128 (T2)--V 3.233221 5.098930 129 (E)--V 3.324357 5.147006 130 (E)--V 3.324357 5.147006 131 (A1)--V 3.962905 10.540408 132 (A1)--V 4.311197 10.095660 133 (T2)--V 4.331671 10.115364 134 (T2)--V 4.331671 10.115364 135 (T2)--V 4.331671 10.115364 Total kinetic energy from orbitals= 2.120106082731D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************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+ Freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29169 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10833 4 C 1 S Ryd( 4S) 0.00001 4.13158 5 C 1 px Val( 2p) 1.11807 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11807 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11807 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85418 15 C 1 dz2 Ryd( 3d) 0.00017 1.85418 16 H 2 S Val( 1S) 0.72993 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37452 19 H 2 py Ryd( 2p) 0.00019 2.37452 20 H 2 pz Ryd( 2p) 0.00012 2.35340 21 H 3 S Val( 1S) 0.72993 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00012 2.35340 24 H 3 py Ryd( 2p) 0.00019 2.37452 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72993 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00012 2.35340 30 H 4 pz Ryd( 2p) 0.00019 2.37452 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10833 34 C 5 S Ryd( 4S) 0.00001 4.13158 35 C 5 px Val( 2p) 1.11807 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11807 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11807 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85418 45 C 5 dz2 Ryd( 3d) 0.00017 1.85418 46 H 6 S Val( 1S) 0.72993 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35340 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72993 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35340 56 H 8 S Val( 1S) 0.72993 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35340 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10833 64 C 9 S Ryd( 4S) 0.00001 4.13158 65 C 9 px Val( 2p) 1.11807 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11807 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11807 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85418 75 C 9 dz2 Ryd( 3d) 0.00017 1.85418 76 H 10 S Val( 1S) 0.72993 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35340 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72993 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35340 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72993 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35340 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13158 95 C 13 px Val( 2p) 1.11807 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11807 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11807 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85418 105 C 13 dz2 Ryd( 3d) 0.00017 1.85418 106 H 14 S Val( 1S) 0.72993 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35340 109 H 14 py Ryd( 2p) 0.00019 2.37452 110 H 14 pz Ryd( 2p) 0.00019 2.37452 111 H 15 S Val( 1S) 0.72993 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37452 114 H 15 py Ryd( 2p) 0.00012 2.35340 115 H 15 pz Ryd( 2p) 0.00019 2.37452 116 H 16 S Val( 1S) 0.72993 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37452 119 H 16 py Ryd( 2p) 0.00019 2.37452 120 H 16 pz Ryd( 2p) 0.00012 2.35340 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25391 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57242 124 N 17 S Ryd( 4S) 0.00000 3.84420 125 N 17 px Val( 2p) 1.34529 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34529 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34529 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14116 132 N 17 dxz Ryd( 3d) 0.00106 2.14116 133 N 17 dyz Ryd( 3d) 0.00106 2.14116 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71268 135 N 17 dz2 Ryd( 3d) 0.00070 1.71268 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46945 0.01449 6.48340 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48340 1.99947 4.46945 0.01449 6.48340 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48340 1.99947 4.46945 0.01449 6.48340 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48340 1.99947 4.46945 0.01449 6.48340 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29520 1.99950 5.28979 0.00591 7.29520 ======================================================================= * Total * 1.00000 9.99736 31.92675 0.07589 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92675 ( 99.7711% of 32) Natural Minimal Basis 41.92411 ( 99.8193% of 42) Natural Rydberg Basis 0.07589 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82969 0.17031 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83234 ( 99.476% of 32) ================== ============================ Total Lewis 41.82969 ( 99.595% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04319 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17031 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0939 0.0939 0.0939 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 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( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 0.0293 -0.0203 0.0293 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0939 -0.0939 -0.0939 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 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( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0939 -0.0939 0.0939 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 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( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 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 0.0293 0.0203 -0.0293 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 0.0293 -0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0939 0.0939 -0.0939 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 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( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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( 5.69%)d16.58( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.58( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.58( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2376 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2376 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2376 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 23(v),120(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 89(v),121(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29154 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 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91441 25. RY*( 4) C 1 0.00027 0.83205 26. RY*( 5) C 1 0.00001 2.16124 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15987 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00000 3.88490 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17027 34. RY*( 3) H 2 0.00005 2.15980 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17027 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17027 42. RY*( 3) H 4 0.00005 2.15980 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91441 47. RY*( 4) C 5 0.00027 0.83205 48. RY*( 5) C 5 0.00001 2.16124 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15987 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00000 3.88490 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17027 56. RY*( 3) H 6 0.00005 2.15980 57. RY*( 4) H 6 0.00000 2.77206 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15980 61. RY*( 4) H 7 0.00000 2.77206 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17027 64. RY*( 3) H 8 0.00005 2.15980 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91441 69. RY*( 4) C 9 0.00027 0.83205 70. RY*( 5) C 9 0.00001 2.16124 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15987 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00000 3.88490 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15980 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17027 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77206 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17027 86. RY*( 3) H 12 0.00005 2.15980 87. RY*( 4) H 12 0.00000 2.77206 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91441 91. RY*( 4) C 13 0.00027 0.83205 92. RY*( 5) C 13 0.00001 2.16124 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15987 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00000 3.88490 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77206 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17027 104. RY*( 3) H 15 0.00005 2.15980 105. RY*( 4) H 15 0.00000 2.77206 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17027 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77206 110. RY*( 1) N 17 0.00070 1.71268 111. RY*( 2) N 17 0.00070 1.71268 112. RY*( 3) N 17 0.00062 1.57212 113. RY*( 4) N 17 0.00058 2.12468 114. RY*( 5) N 17 0.00058 2.12468 115. RY*( 6) N 17 0.00058 2.12468 116. RY*( 7) N 17 0.00022 0.78932 117. RY*( 8) N 17 0.00022 0.78932 118. RY*( 9) N 17 0.00022 0.78932 119. RY*( 10) N 17 0.00000 3.84421 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27780 123. BD*( 1) C 1 - N 17 0.01803 0.06144 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27780 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01803 0.06144 128. BD*( 1) C 9 - H 10 0.00458 0.27780 129. BD*( 1) C 9 - H 11 0.00458 0.27780 130. BD*( 1) C 9 - H 12 0.00458 0.27780 131. BD*( 1) C 9 - N 17 0.01803 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00458 0.27780 135. BD*( 1) C 13 - N 17 0.01803 0.06144 ------------------------------- Total Lewis 41.82969 ( 99.5945%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04319 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0007 -0.0002 35.2870 35.2870 35.2870 Low frequencies --- 217.1555 316.3089 316.3089 Diagonal vibrational polarizability: 1.3870619 1.3870619 1.3870619 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 -- 217.1555 316.2322 316.2322 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0609 0.0609 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 0.21 -0.22 0.03 -0.21 0.21 0.03 3 1 0.00 -0.20 0.20 0.00 0.18 -0.18 -0.03 -0.21 0.21 4 1 0.20 0.00 -0.20 -0.21 -0.03 0.22 0.18 0.00 -0.18 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 -0.21 -0.03 -0.22 0.18 0.00 0.18 7 1 0.20 -0.20 0.00 0.21 -0.22 -0.03 -0.21 0.21 -0.03 8 1 0.00 0.20 0.20 0.00 0.18 0.18 -0.03 -0.21 -0.21 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 -0.18 0.18 0.03 -0.21 0.22 11 1 0.20 0.00 0.20 -0.21 0.03 -0.21 -0.18 0.00 -0.18 12 1 -0.20 -0.20 0.00 0.21 0.21 -0.03 0.22 0.21 0.03 13 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.02 14 1 0.00 -0.20 -0.20 0.00 -0.18 -0.18 0.03 -0.21 -0.22 15 1 -0.20 0.00 0.20 -0.21 0.03 0.21 -0.18 0.00 0.18 16 1 0.20 0.20 0.00 0.21 0.21 0.03 0.22 0.21 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.2322 363.3888 363.3888 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.22 -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 -0.14 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 15 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 16 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6377 457.6377 457.6377 Red. masses -- 2.3736 2.3736 2.3736 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2641 0.2641 0.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 -0.01 0.00 0.00 0.23 3 1 0.00 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.01 0.01 0.01 0.21 8 1 0.01 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.02 9 6 0.10 0.09 0.00 -0.06 0.07 0.16 0.11 -0.11 0.02 10 1 0.30 0.02 -0.15 0.02 -0.02 0.15 0.19 -0.21 0.03 11 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 14 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.02 15 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 16 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 17 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.5953 942.8657 942.8657 Red. masses -- 4.0397 2.6895 2.6895 Frc consts -- 1.2879 1.4087 1.4087 IR Inten -- 0.0000 21.4282 21.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 0.15 0.15 0.13 0.23 0.23 0.30 0.04 0.04 -0.02 3 1 0.13 0.15 0.15 -0.12 -0.14 0.00 0.10 0.15 0.10 4 1 0.15 0.13 0.15 -0.15 -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 -0.13 0.15 0.02 0.03 0.07 0.20 0.16 -0.08 7 1 -0.15 -0.15 0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.21 8 1 -0.13 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.08 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.13 -0.15 -0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 11 1 0.15 -0.13 -0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 12 1 0.15 -0.15 -0.13 -0.24 0.19 0.27 0.01 0.16 0.09 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.13 0.15 -0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 15 1 -0.15 0.13 -0.15 -0.04 0.00 0.10 -0.16 0.27 -0.20 16 1 -0.15 0.15 -0.13 0.19 -0.24 0.26 0.15 0.01 0.09 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.16 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 942.8657 1080.2639 1080.2639 Red. masses -- 2.6895 1.1939 1.1939 Frc consts -- 1.4087 0.8208 0.8208 IR Inten -- 21.4282 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.04 0.01 -0.06 0.01 -0.04 0.03 2 1 -0.08 0.09 0.00 0.16 0.24 0.28 -0.18 -0.05 -0.17 3 1 -0.26 -0.14 -0.22 -0.22 -0.24 -0.08 -0.05 0.05 -0.13 4 1 0.14 0.26 0.22 -0.16 -0.05 0.08 0.19 0.22 0.13 5 6 0.04 -0.04 0.00 0.04 0.01 0.06 0.01 -0.04 -0.03 6 1 0.14 0.26 -0.22 -0.16 -0.05 -0.08 0.19 0.22 -0.13 7 1 -0.09 0.08 0.00 0.16 0.24 -0.28 -0.18 -0.06 0.17 8 1 -0.26 -0.13 0.22 -0.22 -0.24 0.08 -0.05 0.05 0.13 9 6 -0.10 0.10 0.14 -0.04 -0.01 -0.03 -0.01 0.04 -0.06 10 1 -0.14 0.18 0.10 0.22 -0.19 -0.13 0.05 -0.16 0.08 11 1 -0.18 0.14 0.10 0.05 0.05 0.13 0.24 -0.22 -0.08 12 1 0.04 -0.04 -0.12 -0.05 0.18 0.17 -0.24 0.16 0.28 13 6 -0.10 0.10 -0.14 -0.04 -0.01 0.03 -0.01 0.04 0.06 14 1 -0.14 0.18 -0.10 0.22 -0.19 0.13 0.05 -0.16 -0.08 15 1 -0.19 0.14 -0.10 0.05 0.05 -0.13 0.24 -0.22 0.08 16 1 0.04 -0.04 0.13 -0.06 0.18 -0.17 -0.24 0.16 -0.28 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 -- 1080.2639 1187.7139 1187.7139 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8208 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 -0.19 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.19 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.19 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.19 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.19 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.23 -0.11 0.22 0.12 -0.19 0.00 0.21 -0.11 0.23 15 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 16 1 0.11 0.11 0.00 -0.19 0.20 -0.25 0.11 0.11 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.5869 1305.5869 1305.5869 Red. masses -- 2.0696 2.0696 2.0696 Frc consts -- 2.0785 2.0785 2.0785 IR Inten -- 1.0695 1.0695 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.20 0.00 -0.20 -0.20 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 0.07 0.20 -0.28 -0.16 -0.03 -0.06 -0.23 -0.13 -0.04 7 1 -0.20 0.21 0.00 0.14 0.14 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.03 -0.16 -0.05 -0.13 -0.23 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.12 0.17 -0.03 0.00 0.19 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.23 0.12 0.02 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.23 -0.11 -0.22 -0.15 -0.24 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 -0.12 0.17 0.03 0.12 -0.23 0.02 -0.18 0.01 -0.29 15 1 -0.17 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 16 1 0.11 -0.11 0.09 -0.11 0.23 -0.22 -0.25 -0.14 -0.07 17 7 -0.16 0.16 0.00 0.04 0.05 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.7508 1455.7508 1455.7508 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9062 5.9062 5.9062 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 0.16 0.17 0.00 0.00 -0.02 0.22 0.12 0.09 4 1 0.16 0.35 0.17 0.00 0.02 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.02 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 -0.01 -0.12 -0.12 0.25 8 1 0.31 0.14 -0.16 0.00 0.00 0.02 -0.27 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 10 1 -0.04 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.02 0.16 -0.17 -0.34 -0.10 0.10 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 14 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 15 1 0.01 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 16 1 -0.02 -0.02 0.01 0.16 -0.17 0.34 0.11 -0.10 0.23 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.7826 1489.7826 1489.7826 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.01 0.02 -0.01 2 1 -0.25 0.25 0.00 0.16 -0.01 0.18 0.13 -0.20 -0.09 3 1 0.14 0.18 -0.06 -0.14 0.14 -0.26 -0.05 -0.23 0.19 4 1 -0.19 -0.14 0.07 0.26 -0.04 -0.30 0.02 0.14 0.10 5 6 -0.02 0.02 0.00 -0.02 -0.01 -0.03 -0.01 0.02 0.01 6 1 0.19 0.15 0.06 0.26 -0.04 0.30 0.01 0.13 -0.10 7 1 0.26 -0.26 0.00 0.16 -0.01 -0.18 0.12 -0.19 0.09 8 1 -0.14 -0.19 -0.07 -0.14 0.14 0.25 -0.04 -0.22 -0.18 9 6 -0.02 -0.02 0.00 0.02 0.01 0.01 0.01 -0.02 0.03 10 1 -0.14 0.19 -0.07 0.14 -0.01 -0.10 0.05 0.26 -0.30 11 1 0.18 -0.15 0.06 -0.22 0.04 -0.19 -0.14 -0.13 -0.26 12 1 0.26 0.26 0.00 -0.20 -0.12 0.09 0.00 0.15 0.18 13 6 0.02 0.02 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.03 14 1 0.14 -0.18 -0.06 0.14 -0.01 0.10 0.04 0.27 0.30 15 1 -0.19 0.14 0.07 -0.22 0.04 0.19 -0.14 -0.14 0.25 16 1 -0.25 -0.25 0.00 -0.20 -0.12 -0.09 0.01 0.16 -0.18 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 -- 1504.1182 1504.1182 1509.2419 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 -0.09 0.18 -0.25 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 0.18 -0.08 -0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 -0.18 0.08 -0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 0.09 -0.18 -0.25 0.24 0.11 -0.11 9 6 -0.02 -0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 -0.15 0.19 -0.06 -0.09 -0.18 0.25 -0.24 0.11 0.11 11 1 0.19 -0.15 0.06 0.18 0.08 0.26 -0.11 0.24 0.11 12 1 0.25 0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 0.02 0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.15 -0.19 -0.06 0.09 0.18 0.25 0.24 -0.11 0.11 15 1 -0.19 0.15 0.06 -0.18 -0.08 0.26 0.11 -0.24 0.11 16 1 -0.25 -0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5804 1534.5804 1534.5804 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4676 1.4676 1.4676 IR Inten -- 53.1609 53.1609 53.1609 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 0.24 0.20 -0.05 -0.18 0.10 0.27 -0.11 0.05 0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 6 1 0.24 0.20 0.06 0.14 -0.10 0.24 -0.13 0.07 -0.19 7 1 0.30 -0.29 -0.01 0.07 0.09 -0.17 -0.07 -0.07 0.15 8 1 -0.20 -0.24 -0.05 -0.08 0.16 0.24 0.07 -0.13 -0.19 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 -0.12 -0.17 0.11 0.14 0.25 0.19 -0.25 -0.08 15 1 0.12 0.06 -0.17 -0.18 -0.08 0.26 -0.23 0.21 0.03 16 1 0.06 -0.06 0.13 -0.11 0.06 -0.19 -0.29 -0.30 0.02 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 0.04 0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3088.1851 3088.1851 3088.1851 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7877 5.7877 5.7877 IR Inten -- 1.0711 1.0711 1.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 -0.23 -0.23 0.24 0.01 0.01 -0.01 0.17 0.17 -0.18 3 1 0.25 -0.23 -0.23 -0.02 0.02 0.02 -0.17 0.16 0.16 4 1 -0.23 0.25 -0.23 0.01 -0.01 0.01 0.16 -0.17 0.16 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 6 1 -0.23 0.25 0.23 0.01 -0.01 -0.01 -0.16 0.17 0.16 7 1 -0.23 -0.23 -0.24 0.01 0.01 0.01 -0.17 -0.17 -0.18 8 1 0.25 -0.23 0.23 -0.01 0.01 -0.01 0.17 -0.16 0.16 9 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 10 1 -0.01 -0.01 -0.01 -0.24 -0.23 -0.23 0.18 0.17 0.17 11 1 0.01 0.01 -0.01 0.23 0.24 -0.23 -0.17 -0.18 0.17 12 1 0.01 -0.01 0.01 0.23 -0.23 0.24 -0.17 0.17 -0.18 13 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.01 14 1 -0.01 -0.01 0.01 -0.25 -0.23 0.23 -0.17 -0.16 0.16 15 1 0.01 0.01 0.01 0.23 0.25 0.23 0.16 0.17 0.16 16 1 0.01 -0.01 -0.01 0.23 -0.23 -0.25 0.16 -0.16 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.3628 3190.1896 3190.1896 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8268 6.6485 6.6485 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 -0.01 -0.03 0.00 0.04 -0.04 2 1 -0.16 -0.16 0.17 -0.16 -0.16 0.17 -0.23 -0.23 0.24 3 1 0.17 -0.16 -0.16 -0.21 0.20 0.20 -0.02 0.03 0.01 4 1 -0.16 0.17 -0.16 -0.03 0.04 -0.04 0.21 -0.22 0.21 5 6 -0.01 -0.01 0.01 0.03 -0.01 0.03 0.01 0.03 0.04 6 1 0.16 -0.17 -0.16 -0.03 0.03 0.04 0.18 -0.19 -0.18 7 1 0.16 0.16 0.17 -0.16 -0.16 -0.17 -0.23 -0.23 -0.24 8 1 -0.17 0.16 -0.16 -0.20 0.19 -0.19 -0.05 0.06 -0.05 9 6 0.01 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.03 10 1 0.17 0.16 0.16 0.21 0.20 0.20 0.02 0.02 0.03 11 1 -0.16 -0.17 0.16 -0.04 -0.03 0.03 0.18 0.19 -0.18 12 1 -0.16 0.16 -0.17 0.23 -0.23 0.24 -0.16 0.16 -0.17 13 6 -0.01 0.01 -0.01 -0.03 0.01 0.04 -0.01 -0.04 -0.03 14 1 -0.17 -0.16 0.16 0.20 0.20 -0.19 0.05 0.05 -0.06 15 1 0.16 0.17 0.16 -0.05 -0.04 -0.03 0.21 0.22 0.21 16 1 0.16 -0.16 -0.17 0.23 -0.23 -0.24 -0.16 0.16 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 -- 3190.1896 3191.0249 3191.0249 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6485 6.6594 6.6594 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 0.01 0.02 -0.02 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 0.21 -0.20 -0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 0.18 -0.19 0.19 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 0.03 -0.04 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.21 0.23 0.22 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 0.02 0.01 0.02 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 -0.21 0.20 -0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 0.03 0.04 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 -0.21 -0.20 -0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 11 1 -0.21 -0.23 0.22 0.20 0.21 -0.20 0.12 0.12 -0.11 12 1 0.02 -0.01 0.02 -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 0.21 0.20 -0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 15 1 0.18 0.19 0.19 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 16 1 0.01 -0.02 -0.02 0.01 0.01 0.00 0.23 -0.23 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.1614 3195.1614 3195.1614 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6692 6.6692 6.6692 IR Inten -- 0.7802 0.7802 0.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.02 0.01 -0.03 -0.02 -0.02 0.04 2 1 0.03 0.02 -0.02 -0.16 -0.16 0.17 0.23 0.23 -0.24 3 1 -0.24 0.23 0.24 -0.12 0.11 0.11 0.12 -0.12 -0.12 4 1 -0.25 0.27 -0.26 0.04 -0.04 0.04 -0.12 0.12 -0.12 5 6 0.04 -0.04 0.00 0.02 0.01 0.03 0.02 0.02 0.04 6 1 -0.25 0.27 0.26 0.05 -0.05 -0.04 0.12 -0.12 -0.11 7 1 0.03 0.02 0.02 -0.17 -0.17 -0.18 -0.22 -0.22 -0.24 8 1 -0.24 0.23 -0.23 -0.12 0.12 -0.11 -0.12 0.12 -0.11 9 6 0.01 -0.02 0.03 0.04 0.04 0.00 0.02 -0.02 0.04 10 1 -0.05 -0.05 -0.04 -0.27 -0.25 -0.26 -0.12 -0.12 -0.11 11 1 0.11 0.12 -0.11 -0.23 -0.24 0.23 0.13 0.13 -0.12 12 1 -0.17 0.16 -0.17 -0.02 0.03 -0.03 -0.23 0.23 -0.24 13 6 0.01 -0.02 -0.03 0.04 0.04 0.00 -0.02 0.02 0.04 14 1 -0.05 -0.05 0.04 -0.26 -0.25 0.25 0.13 0.13 -0.12 15 1 0.11 0.12 0.11 -0.23 -0.25 -0.24 -0.12 -0.12 -0.11 16 1 -0.17 0.17 0.17 -0.01 0.02 0.02 0.23 -0.23 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90979 390.90979 390.90979 X -0.47918 0.00000 0.87772 Y 0.87772 0.00000 0.47918 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61677 4.61677 4.61677 Zero-point vibrational energy 431962.9 (Joules/Mol) 103.24161 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.44 454.99 454.99 454.99 522.83 (Kelvin) 522.83 658.44 658.44 658.44 1058.36 1356.57 1356.57 1356.57 1554.26 1554.26 1554.26 1708.85 1708.85 1878.45 1878.45 1878.45 2094.50 2094.50 2094.50 2143.46 2143.46 2143.46 2164.09 2164.09 2171.46 2207.92 2207.92 2207.92 4443.20 4443.20 4443.20 4453.53 4589.97 4589.97 4589.97 4591.17 4591.17 4597.12 4597.12 4597.12 Zero-point correction= 0.164526 (Hartree/Particle) Thermal correction to Energy= 0.171005 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= -214.010321 Sum of electronic and thermal Enthalpies= -214.009377 Sum of electronic and thermal Free Energies= -214.043168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.596 71.120 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.530 18.635 11.639 Vibration 1 0.646 1.815 1.983 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 1.548 1.108 Vibration 6 0.737 1.548 1.108 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 0.282996D-63 -63.548220 -146.325185 Total V=0 0.134373D+13 12.128313 27.926474 Vib (Bot) 0.154826D-74 -74.810156 -172.256750 Vib (Bot) 1 0.911965D+00 -0.040022 -0.092153 Vib (Bot) 2 0.595777D+00 -0.224916 -0.517888 Vib (Bot) 3 0.595777D+00 -0.224916 -0.517888 Vib (Bot) 4 0.595777D+00 -0.224916 -0.517888 Vib (Bot) 5 0.503251D+00 -0.298215 -0.686666 Vib (Bot) 6 0.503251D+00 -0.298215 -0.686666 Vib (Bot) 7 0.372391D+00 -0.429001 -0.987812 Vib (Bot) 8 0.372391D+00 -0.429001 -0.987812 Vib (Bot) 9 0.372391D+00 -0.429001 -0.987812 Vib (V=0) 0.735153D+01 0.866378 1.994908 Vib (V=0) 1 0.154004D+01 0.187532 0.431808 Vib (V=0) 2 0.127779D+01 0.106458 0.245129 Vib (V=0) 3 0.127779D+01 0.106458 0.245129 Vib (V=0) 4 0.127779D+01 0.106458 0.245129 Vib (V=0) 5 0.120941D+01 0.082573 0.190132 Vib (V=0) 6 0.120941D+01 0.082573 0.190132 Vib (V=0) 7 0.112344D+01 0.050549 0.116393 Vib (V=0) 8 0.112344D+01 0.050549 0.116393 Vib (V=0) 9 0.112344D+01 0.050549 0.116393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729088D+04 3.862780 8.894380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069765 -0.000069765 -0.000069765 2 1 -0.000004203 -0.000004203 0.000090575 3 1 0.000090575 -0.000004203 -0.000004203 4 1 -0.000004203 0.000090575 -0.000004203 5 6 0.000069765 0.000069765 -0.000069765 6 1 0.000004203 -0.000090575 -0.000004203 7 1 0.000004203 0.000004203 0.000090575 8 1 -0.000090575 0.000004203 -0.000004203 9 6 -0.000069765 0.000069765 0.000069765 10 1 0.000090575 0.000004203 0.000004203 11 1 -0.000004203 -0.000090575 0.000004203 12 1 -0.000004203 0.000004203 -0.000090575 13 6 0.000069765 -0.000069765 0.000069765 14 1 -0.000090575 -0.000004203 0.000004203 15 1 0.000004203 0.000090575 0.000004203 16 1 0.000004203 -0.000004203 -0.000090575 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090575 RMS 0.000055532 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 0.05312 Eigenvalues --- 0.06414 0.06414 0.06414 0.06914 0.06914 Eigenvalues --- 0.06914 0.07930 0.07930 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13277 Eigenvalues --- 0.13277 0.19523 0.19523 0.19523 0.23883 Eigenvalues --- 0.42315 0.42315 0.42315 0.61487 0.66920 Eigenvalues --- 0.66920 0.66920 0.77944 0.77944 0.77944 Eigenvalues --- 0.90664 0.90664 0.90664 0.94141 0.94141 Angle between quadratic step and forces= 39.90 degrees. ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-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 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y1 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z1 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X2 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Y2 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Z2 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 X3 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 Y3 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Z3 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 X4 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Y4 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 Z4 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 X5 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 Y5 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 Z5 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X6 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Y6 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 Z6 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 X7 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Y7 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Z7 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 X8 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 Y8 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Z8 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 X9 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y9 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 Z9 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 X10 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 Y10 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Z10 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 X11 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Y11 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 Z11 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 X12 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Y12 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Z12 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 X13 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 Y13 1.64699 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z13 -1.64699 0.00007 0.00000 0.00008 0.00008 -1.64691 X14 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 Y14 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Z14 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 X15 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Y15 0.44040 0.00009 0.00000 0.00077 0.00077 0.44116 Z15 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 X16 -2.82774 0.00000 0.00000 -0.00023 -0.00023 -2.82796 Y16 2.82774 0.00000 0.00000 0.00023 0.00023 2.82796 Z16 -0.44040 -0.00009 0.00000 -0.00077 -0.00077 -0.44116 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.394776D-07 Optimization completed. -- Stationary point found. 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