Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl6217\Desktop\ZYL_[N(CH3)4]+freoutput.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [N(CH3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.8163 H 0. 1.02784 2.18881 H -0.89014 -0.51392 2.18881 H 0.89014 -0.51392 2.18881 C 0. -1.71242 -0.60543 H -0.89014 -2.23494 -0.24507 H 0. -1.72102 -1.69866 H 0.89014 -2.23494 -0.24507 C -1.483 0.85621 -0.60543 H -1.49044 1.88835 -0.24507 H -1.49044 0.86051 -1.69866 H -2.38058 0.34659 -0.24507 C 1.483 0.85621 -0.60543 H 1.49044 1.88835 -0.24507 H 2.38058 0.34659 -0.24507 H 1.49044 0.86051 -1.69866 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816300 2 1 0 0.000000 1.027842 2.188810 3 1 0 -0.890137 -0.513921 2.188810 4 1 0 0.890137 -0.513921 2.188810 5 6 0 0.000000 -1.712424 -0.605433 6 1 0 -0.890137 -2.234936 -0.245074 7 1 0 0.000000 -1.721016 -1.698662 8 1 0 0.890137 -2.234936 -0.245074 9 6 0 -1.483003 0.856212 -0.605433 10 1 0 -1.490443 1.888349 -0.245074 11 1 0 -1.490443 0.860508 -1.698662 12 1 0 -2.380580 0.346587 -0.245074 13 6 0 1.483003 0.856212 -0.605433 14 1 0 1.490443 1.888349 -0.245074 15 1 0 2.380580 0.346587 -0.245074 16 1 0 1.490443 0.860508 -1.698662 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093262 0.000000 3 H 1.093262 1.780274 0.000000 4 H 1.093262 1.780274 1.780274 0.000000 5 C 2.966005 3.913675 3.168051 3.168051 0.000000 6 H 3.168051 4.166756 2.980886 3.472040 1.093262 7 H 3.913675 4.761160 4.166756 4.166756 1.093262 8 H 3.168051 4.166756 3.472040 2.980886 1.093262 9 C 2.966005 3.168051 3.168051 3.913675 2.966005 10 H 3.168051 2.980886 3.472040 4.166756 3.913675 11 H 3.913675 4.166756 4.166756 4.761160 3.168051 12 H 3.168051 3.472040 2.980886 4.166756 3.168051 13 C 2.966005 3.168051 3.913675 3.168051 2.966005 14 H 3.168051 2.980886 4.166756 3.472040 3.913675 15 H 3.168051 3.472040 4.166756 2.980886 3.168051 16 H 3.913675 4.166756 4.761160 4.166756 3.168051 17 P 1.816300 2.418129 2.418129 2.418129 1.816300 6 7 8 9 10 6 H 0.000000 7 H 1.780274 0.000000 8 H 1.780274 1.780274 0.000000 9 C 3.168051 3.168051 3.913675 0.000000 10 H 4.166756 4.166756 4.761160 1.093262 0.000000 11 H 3.472040 2.980886 4.166756 1.093262 1.780274 12 H 2.980886 3.472040 4.166756 1.093262 1.780274 13 C 3.913675 3.168051 3.168051 2.966005 3.168051 14 H 4.761160 4.166756 4.166756 3.168051 2.980886 15 H 4.166756 3.472040 2.980886 3.913675 4.166756 16 H 4.166756 2.980886 3.472040 3.168051 3.472040 17 P 2.418129 2.418129 2.418129 1.816300 2.418129 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168051 3.913675 0.000000 14 H 3.472040 4.166756 1.093262 0.000000 15 H 4.166756 4.761160 1.093262 1.780274 0.000000 16 H 2.980886 4.166756 1.093262 1.780274 1.780274 17 P 2.418129 2.418129 1.816300 2.418129 2.418129 16 17 16 H 0.000000 17 P 2.418129 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),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 1.048641 1.048641 1.048641 2 1 0 1.683324 1.683324 0.424481 3 1 0 0.424481 1.683324 1.683324 4 1 0 1.683324 0.424481 1.683324 5 6 0 -1.048641 -1.048641 1.048641 6 1 0 -1.683324 -0.424481 1.683324 7 1 0 -1.683324 -1.683324 0.424481 8 1 0 -0.424481 -1.683324 1.683324 9 6 0 -1.048641 1.048641 -1.048641 10 1 0 -0.424481 1.683324 -1.683324 11 1 0 -1.683324 0.424481 -1.683324 12 1 0 -1.683324 1.683324 -0.424481 13 6 0 1.048641 -1.048641 -1.048641 14 1 0 1.683324 -0.424481 -1.683324 15 1 0 1.683324 -1.683324 -0.424481 16 1 0 0.424481 -1.683324 -1.683324 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093805 3.3093805 3.3093805 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6938038496 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (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=59284359. 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) = -500.827172479 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10548263D+02 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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.22D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.95D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.40D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34278 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80821 -4.96975 -4.96975 -4.96975 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63379 Alpha occ. eigenvalues -- -0.63379 -0.63379 -0.60230 -0.60230 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57879 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10157 -0.05092 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19726 0.19726 0.19726 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43575 0.43575 0.43575 Alpha virt. eigenvalues -- 0.46732 0.46732 0.46732 0.47399 0.56968 Alpha virt. eigenvalues -- 0.56968 0.57693 0.57693 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71625 0.71625 0.71625 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81623 0.81623 0.81623 1.09580 Alpha virt. eigenvalues -- 1.09580 1.09580 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23826 1.30730 1.30730 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75120 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93273 1.93273 1.93273 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14691 2.14691 2.14691 Alpha virt. eigenvalues -- 2.19124 2.19124 2.19124 2.19425 2.19425 Alpha virt. eigenvalues -- 2.41955 2.47499 2.47499 2.47499 2.61142 Alpha virt. eigenvalues -- 2.61142 2.65373 2.65373 2.65373 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67394 2.95840 3.00667 3.00667 Alpha virt. eigenvalues -- 3.00667 3.22462 3.22462 3.22462 3.24338 Alpha virt. eigenvalues -- 3.24338 3.25158 3.25158 3.25158 3.34991 Alpha virt. eigenvalues -- 4.26250 4.27348 4.27348 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34278 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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-0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71157 4 2PY 0.71157 5 2PZ 0.71157 6 3S 0.69074 7 3PX 0.34135 8 3PY 0.34135 9 3PZ 0.34135 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51539 17 2S 0.27856 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51539 22 2S 0.27856 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51539 27 2S 0.27856 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71157 34 2PY 0.71157 35 2PZ 0.71157 36 3S 0.69074 37 3PX 0.34135 38 3PY 0.34135 39 3PZ 0.34135 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51539 47 2S 0.27856 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51539 52 2S 0.27856 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51539 57 2S 0.27856 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71157 64 2PY 0.71157 65 2PZ 0.71157 66 3S 0.69074 67 3PX 0.34135 68 3PY 0.34135 69 3PZ 0.34135 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51539 77 2S 0.27856 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51539 82 2S 0.27856 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51539 87 2S 0.27856 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71157 94 2PY 0.71157 95 2PZ 0.71157 96 3S 0.69074 97 3PX 0.34135 98 3PY 0.34135 99 3PZ 0.34135 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51539 107 2S 0.27856 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51539 112 2S 0.27856 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51539 117 2S 0.27856 118 3PX 0.00399 119 3PY 0.00442 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21035 127 3PX 0.79631 128 3PY 0.79631 129 3PZ 0.79631 130 4S 0.14999 131 4PX 0.13228 132 4PY 0.13228 133 4PZ 0.13228 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135491 0.377521 0.377521 0.377521 -0.032274 -0.001797 2 H 0.377521 0.484062 -0.016354 -0.016354 0.001670 0.000006 3 H 0.377521 -0.016354 0.484062 -0.016354 -0.001797 0.000786 4 H 0.377521 -0.016354 -0.016354 0.484062 -0.001797 -0.000138 5 C -0.032274 0.001670 -0.001797 -0.001797 5.135491 0.377521 6 H -0.001797 0.000006 0.000786 -0.000138 0.377521 0.484062 7 H 0.001670 -0.000029 0.000006 0.000006 0.377521 -0.016354 8 H -0.001797 0.000006 -0.000138 0.000786 0.377521 -0.016354 9 C -0.032274 -0.001797 -0.001797 0.001670 -0.032274 -0.001797 10 H -0.001797 0.000786 -0.000138 0.000006 0.001670 0.000006 11 H 0.001670 0.000006 0.000006 -0.000029 -0.001797 -0.000138 12 H -0.001797 -0.000138 0.000786 0.000006 -0.001797 0.000786 13 C -0.032274 -0.001797 0.001670 -0.001797 -0.032274 0.001670 14 H -0.001797 0.000786 0.000006 -0.000138 0.001670 -0.000029 15 H -0.001797 -0.000138 0.000006 0.000786 -0.001797 0.000006 16 H 0.001670 0.000006 -0.000029 0.000006 -0.001797 0.000006 17 P 0.345261 -0.021466 -0.021466 -0.021466 0.345261 -0.021466 7 8 9 10 11 12 1 C 0.001670 -0.001797 -0.032274 -0.001797 0.001670 -0.001797 2 H -0.000029 0.000006 -0.001797 0.000786 0.000006 -0.000138 3 H 0.000006 -0.000138 -0.001797 -0.000138 0.000006 0.000786 4 H 0.000006 0.000786 0.001670 0.000006 -0.000029 0.000006 5 C 0.377521 0.377521 -0.032274 0.001670 -0.001797 -0.001797 6 H -0.016354 -0.016354 -0.001797 0.000006 -0.000138 0.000786 7 H 0.484062 -0.016354 -0.001797 0.000006 0.000786 -0.000138 8 H -0.016354 0.484062 0.001670 -0.000029 0.000006 0.000006 9 C -0.001797 0.001670 5.135491 0.377521 0.377521 0.377521 10 H 0.000006 -0.000029 0.377521 0.484062 -0.016354 -0.016354 11 H 0.000786 0.000006 0.377521 -0.016354 0.484062 -0.016354 12 H -0.000138 0.000006 0.377521 -0.016354 -0.016354 0.484062 13 C -0.001797 -0.001797 -0.032274 -0.001797 -0.001797 0.001670 14 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 15 H -0.000138 0.000786 0.001670 0.000006 0.000006 -0.000029 16 H 0.000786 -0.000138 -0.001797 -0.000138 0.000786 0.000006 17 P -0.021466 -0.021466 0.345261 -0.021466 -0.021466 -0.021466 13 14 15 16 17 1 C -0.032274 -0.001797 -0.001797 0.001670 0.345261 2 H -0.001797 0.000786 -0.000138 0.000006 -0.021466 3 H 0.001670 0.000006 0.000006 -0.000029 -0.021466 4 H -0.001797 -0.000138 0.000786 0.000006 -0.021466 5 C -0.032274 0.001670 -0.001797 -0.001797 0.345261 6 H 0.001670 -0.000029 0.000006 0.000006 -0.021466 7 H -0.001797 0.000006 -0.000138 0.000786 -0.021466 8 H -0.001797 0.000006 0.000786 -0.000138 -0.021466 9 C -0.032274 -0.001797 0.001670 -0.001797 0.345261 10 H -0.001797 0.000786 0.000006 -0.000138 -0.021466 11 H -0.001797 -0.000138 0.000006 0.000786 -0.021466 12 H 0.001670 0.000006 -0.000029 0.000006 -0.021466 13 C 5.135491 0.377521 0.377521 0.377521 0.345261 14 H 0.377521 0.484062 -0.016354 -0.016354 -0.021466 15 H 0.377521 -0.016354 0.484062 -0.016354 -0.021466 16 H 0.377521 -0.016354 -0.016354 0.484062 -0.021466 17 P 0.345261 -0.021466 -0.021466 -0.021466 13.152387 Mulliken charges: 1 1 C -0.510717 2 H 0.193225 3 H 0.193225 4 H 0.193225 5 C -0.510717 6 H 0.193225 7 H 0.193225 8 H 0.193225 9 C -0.510717 10 H 0.193225 11 H 0.193225 12 H 0.193225 13 C -0.510717 14 H 0.193225 15 H 0.193225 16 H 0.193225 17 P 0.724164 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068959 5 C 0.068959 9 C 0.068959 13 C 0.068959 17 P 0.724164 APT charges: 1 1 C -0.269899 2 H 0.068722 3 H 0.068722 4 H 0.068722 5 C -0.269899 6 H 0.068722 7 H 0.068722 8 H 0.068722 9 C -0.269899 10 H 0.068722 11 H 0.068722 12 H 0.068722 13 C -0.269899 14 H 0.068722 15 H 0.068722 16 H 0.068722 17 P 1.254937 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063734 5 C -0.063734 9 C -0.063734 13 C -0.063734 17 P 1.254937 Electronic spatial extent (au): = 603.0460 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= -31.2645 YY= -31.2645 ZZ= -31.2645 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= 1.9803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8289 YYYY= -246.8289 ZZZZ= -246.8289 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3941 XXZZ= -74.3941 YYZZ= -74.3941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626938038496D+02 E-N=-1.693605526653D+03 KE= 4.978551727132D+02 Symmetry A KE= 2.853339401365D+02 Symmetry B1 KE= 7.084041085890D+01 Symmetry B2 KE= 7.084041085890D+01 Symmetry B3 KE= 7.084041085890D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342782 106.043705 2 (T2)--O -10.376119 15.881638 3 (T2)--O -10.376119 15.881638 4 (T2)--O -10.376119 15.881638 5 (A1)--O -10.376114 15.882445 6 (A1)--O -6.808211 15.682436 7 (T2)--O -4.969753 14.704854 8 (T2)--O -4.969753 14.704854 9 (T2)--O -4.969753 14.704854 10 (A1)--O -0.992803 1.499384 11 (T2)--O -0.890880 1.374226 12 (T2)--O -0.890880 1.374226 13 (T2)--O -0.890880 1.374226 14 (A1)--O -0.732996 1.627662 15 (T2)--O -0.633791 1.029731 16 (T2)--O -0.633791 1.029731 17 (T2)--O -0.633791 1.029731 18 (E)--O -0.602296 0.965669 19 (E)--O -0.602296 0.965669 20 (T1)--O -0.578785 1.048190 21 (T1)--O -0.578785 1.048190 22 (T1)--O -0.578785 1.048190 23 (T2)--O -0.539285 1.381568 24 (T2)--O -0.539285 1.381568 25 (T2)--O -0.539285 1.381568 26 (T2)--V -0.110055 1.504131 27 (T2)--V -0.110055 1.504131 28 (T2)--V -0.110055 1.504131 29 (A1)--V -0.101568 0.892970 30 (A1)--V -0.050918 2.726479 31 (E)--V -0.041284 0.829351 32 (E)--V -0.041284 0.829351 33 (T2)--V -0.038273 0.862815 34 (T2)--V -0.038273 0.862815 35 (T2)--V -0.038273 0.862815 36 (T2)--V 0.006370 1.143541 37 (T2)--V 0.006370 1.143541 38 (T2)--V 0.006370 1.143541 39 (T1)--V 0.025583 1.012203 40 (T1)--V 0.025583 1.012203 41 (T1)--V 0.025583 1.012203 42 (T2)--V 0.197258 1.952069 43 (T2)--V 0.197258 1.952069 44 (T2)--V 0.197258 1.952069 45 (E)--V 0.247586 1.735075 46 (E)--V 0.247586 1.735075 47 (A1)--V 0.296720 1.650499 48 (T2)--V 0.435753 1.925323 49 (T2)--V 0.435753 1.925323 50 (T2)--V 0.435753 1.925323 51 (T2)--V 0.467325 1.878305 52 (T2)--V 0.467325 1.878305 53 (T2)--V 0.467325 1.878305 54 (A1)--V 0.473991 1.859803 55 (E)--V 0.569682 1.890882 56 (E)--V 0.569682 1.890882 57 (T1)--V 0.576926 1.779530 58 (T1)--V 0.576926 1.779530 59 (T1)--V 0.576926 1.779530 60 (T2)--V 0.685468 2.265041 61 (T2)--V 0.685468 2.265041 62 (T2)--V 0.685468 2.265041 63 (T1)--V 0.697378 2.477485 64 (T1)--V 0.697378 2.477485 65 (T1)--V 0.697378 2.477485 66 (A1)--V 0.711057 2.552112 67 (T2)--V 0.716248 2.657948 68 (T2)--V 0.716248 2.657948 69 (T2)--V 0.716248 2.657948 70 (E)--V 0.741123 2.422290 71 (E)--V 0.741123 2.422290 72 (T2)--V 0.816226 2.752931 73 (T2)--V 0.816226 2.752931 74 (T2)--V 0.816226 2.752931 75 (T2)--V 1.095796 2.254832 76 (T2)--V 1.095796 2.254832 77 (T2)--V 1.095796 2.254832 78 (T1)--V 1.228262 2.454598 79 (T1)--V 1.228262 2.454598 80 (T1)--V 1.228262 2.454598 81 (A1)--V 1.238256 2.314714 82 (E)--V 1.307299 2.554137 83 (E)--V 1.307299 2.554137 84 (T2)--V 1.505817 2.729468 85 (T2)--V 1.505817 2.729468 86 (T2)--V 1.505817 2.729468 87 (A1)--V 1.751195 3.728304 88 (T1)--V 1.852282 2.841541 89 (T1)--V 1.852282 2.841541 90 (T1)--V 1.852282 2.841541 91 (A2)--V 1.853263 2.835607 92 (E)--V 1.874294 3.113364 93 (E)--V 1.874294 3.113364 94 (T2)--V 1.880026 3.197085 95 (T2)--V 1.880026 3.197085 96 (T2)--V 1.880026 3.197085 97 (T1)--V 1.932727 3.277193 98 (T1)--V 1.932727 3.277193 99 (T1)--V 1.932727 3.277193 100 (T2)--V 1.965502 3.591944 101 (T2)--V 1.965502 3.591944 102 (T2)--V 1.965502 3.591944 103 (T1)--V 2.146909 3.208795 104 (T1)--V 2.146909 3.208795 105 (T1)--V 2.146909 3.208795 106 (T2)--V 2.191240 3.328173 107 (T2)--V 2.191240 3.328173 108 (T2)--V 2.191240 3.328173 109 (E)--V 2.194252 3.379479 110 (E)--V 2.194252 3.379479 111 (A1)--V 2.419551 3.507131 112 (T2)--V 2.474990 3.540344 113 (T2)--V 2.474990 3.540344 114 (T2)--V 2.474990 3.540344 115 (E)--V 2.611423 3.784046 116 (E)--V 2.611423 3.784046 117 (T1)--V 2.653733 3.780668 118 (T1)--V 2.653733 3.780668 119 (T1)--V 2.653733 3.780668 120 (T2)--V 2.673939 3.825479 121 (T2)--V 2.673939 3.825479 122 (T2)--V 2.673939 3.825479 123 (A1)--V 2.958404 5.191181 124 (T2)--V 3.006672 4.925962 125 (T2)--V 3.006672 4.925962 126 (T2)--V 3.006672 4.925962 127 (T2)--V 3.224624 5.073463 128 (T2)--V 3.224624 5.073463 129 (T2)--V 3.224624 5.073463 130 (E)--V 3.243384 5.076320 131 (E)--V 3.243384 5.076320 132 (T1)--V 3.251584 5.055438 133 (T1)--V 3.251584 5.055438 134 (T1)--V 3.251584 5.055438 135 (A1)--V 3.349912 10.516846 136 (A1)--V 4.262502 9.986660 137 (T2)--V 4.273483 10.005202 138 (T2)--V 4.273483 10.005202 139 (T2)--V 4.273483 10.005202 Total kinetic energy from orbitals= 4.978551727132D+02 Exact polarizability: 60.519 0.000 60.519 0.000 0.000 60.519 Approx polarizability: 83.291 0.000 83.291 0.000 0.000 83.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25525 2 C 1 S Val( 2S) 1.20595 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28200 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48997 7 C 1 py Val( 2p) 1.28200 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48997 9 C 1 pz Val( 2p) 1.28200 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48997 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75467 15 C 1 dz2 Ryd( 3d) 0.00010 1.75467 16 H 2 S Val( 1S) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00017 2.37137 20 H 2 pz Ryd( 2p) 0.00014 2.35322 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00014 2.35322 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00017 2.37137 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37137 29 H 4 py Ryd( 2p) 0.00014 2.35322 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25525 32 C 5 S Val( 2S) 1.20595 -0.52899 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28200 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48997 37 C 5 py Val( 2p) 1.28200 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48997 39 C 5 pz Val( 2p) 1.28200 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48997 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75467 45 C 5 dz2 Ryd( 3d) 0.00010 1.75467 46 H 6 S Val( 1S) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37137 49 H 6 py Ryd( 2p) 0.00014 2.35322 50 H 6 pz Ryd( 2p) 0.00017 2.37137 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37137 54 H 7 py Ryd( 2p) 0.00017 2.37137 55 H 7 pz Ryd( 2p) 0.00014 2.35322 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35322 59 H 8 py Ryd( 2p) 0.00017 2.37137 60 H 8 pz Ryd( 2p) 0.00017 2.37137 61 C 9 S Cor( 1S) 1.99942 -10.25525 62 C 9 S Val( 2S) 1.20595 -0.52899 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28200 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48997 67 C 9 py Val( 2p) 1.28200 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48997 69 C 9 pz Val( 2p) 1.28200 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48997 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75467 75 C 9 dz2 Ryd( 3d) 0.00010 1.75467 76 H 10 S Val( 1S) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35322 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00017 2.37137 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37137 84 H 11 py Ryd( 2p) 0.00014 2.35322 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00017 2.37137 90 H 12 pz Ryd( 2p) 0.00014 2.35322 91 C 13 S Cor( 1S) 1.99942 -10.25525 92 C 13 S Val( 2S) 1.20595 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28200 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48997 97 C 13 py Val( 2p) 1.28200 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48997 99 C 13 pz Val( 2p) 1.28200 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48997 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75467 105 C 13 dz2 Ryd( 3d) 0.00010 1.75467 106 H 14 S Val( 1S) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37137 109 H 14 py Ryd( 2p) 0.00014 2.35322 110 H 14 pz Ryd( 2p) 0.00017 2.37137 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37137 114 H 15 py Ryd( 2p) 0.00017 2.37137 115 H 15 pz Ryd( 2p) 0.00014 2.35322 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00014 2.35322 119 H 16 py Ryd( 2p) 0.00017 2.37137 120 H 16 pz Ryd( 2p) 0.00017 2.37137 121 P 17 S Cor( 1S) 2.00000 -76.49150 122 P 17 S Cor( 2S) 1.99865 -7.46650 123 P 17 S Val( 3S) 1.03677 -0.56878 124 P 17 S Ryd( 4S) 0.00204 0.50110 125 P 17 S Ryd( 5S) 0.00000 3.25278 126 P 17 px Cor( 2p) 1.99983 -4.96013 127 P 17 px Val( 3p) 0.75050 -0.24745 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96013 130 P 17 py Val( 3p) 0.75050 -0.24745 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96013 133 P 17 pz Val( 3p) 0.75050 -0.24745 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01133 0.87844 136 P 17 dxz Ryd( 3d) 0.01133 0.87844 137 P 17 dyz Ryd( 3d) 0.01133 0.87844 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65137 139 P 17 dz2 Ryd( 3d) 0.00449 0.65137 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06019 1.99942 5.05195 0.00882 7.06019 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06019 1.99942 5.05195 0.00882 7.06019 H 6 0.29782 0.00000 0.70113 0.00104 0.70218 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 C 9 -1.06019 1.99942 5.05195 0.00882 7.06019 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06019 1.99942 5.05195 0.00882 7.06019 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66691 9.99814 3.28828 0.04667 13.33309 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72314 0.27686 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72734 ( 99.148% of 32) ================== ============================ Total Lewis 49.72314 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22653 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27686 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 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 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0989 -0.0989 -0.1672 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.85( 95.42%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1672 -0.0989 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.85( 95.42%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0989 -0.1672 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.85( 95.42%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0989 0.1672 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.85( 95.42%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0989 0.0989 -0.1672 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.85( 95.42%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1672 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.85( 95.42%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1672 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.85( 95.42%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0989 -0.1672 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.85( 95.42%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0989 -0.0989 0.1672 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.85( 95.42%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0989 0.1672 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.85( 95.42%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0989 0.0989 0.1672 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.85( 95.42%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1672 0.0989 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.85( 95.42%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.51( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1214 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.51( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1214 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.51( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00449) RY*( 4) P 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 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 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 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 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 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1209 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 44.5 126.0 43.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69149 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69149 139(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69149 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78618 131(g),135(g),139(g),129(v) 133(v),138(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78618 127(g),135(g),139(g),124(v) 132(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78618 127(g),131(g),139(g),126(v) 130(v),137(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69149 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69149 135(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78618 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49149 22. CR ( 2) P 17 1.99865 -7.46625 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96013 24. CR ( 4) P 17 1.99983 -4.96013 25. CR ( 5) P 17 1.99983 -4.96013 26. RY*( 1) C 1 0.00114 0.96580 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83816 30. RY*( 5) C 1 0.00001 4.05542 31. RY*( 6) C 1 0.00001 2.03314 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05977 34. RY*( 9) C 1 0.00001 1.74787 35. RY*( 10) C 1 0.00001 1.74784 36. RY*( 1) H 2 0.00059 0.56864 37. RY*( 2) H 2 0.00007 2.06275 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81569 40. RY*( 1) H 3 0.00059 0.56864 41. RY*( 2) H 3 0.00007 2.06275 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81569 44. RY*( 1) H 4 0.00059 0.56864 45. RY*( 2) H 4 0.00007 2.06275 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81569 48. RY*( 1) C 5 0.00114 0.96580 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83816 52. RY*( 5) C 5 0.00001 4.05542 53. RY*( 6) C 5 0.00001 2.03314 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05977 56. RY*( 9) C 5 0.00001 1.74787 57. RY*( 10) C 5 0.00001 1.74784 58. RY*( 1) H 6 0.00059 0.56864 59. RY*( 2) H 6 0.00007 2.06275 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56864 63. RY*( 2) H 7 0.00007 2.06275 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81569 66. RY*( 1) H 8 0.00059 0.56864 67. RY*( 2) H 8 0.00007 2.06275 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96580 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83816 74. RY*( 5) C 9 0.00001 4.05542 75. RY*( 6) C 9 0.00001 2.03314 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05977 78. RY*( 9) C 9 0.00001 1.74787 79. RY*( 10) C 9 0.00001 1.74784 80. RY*( 1) H 10 0.00059 0.56864 81. RY*( 2) H 10 0.00007 2.06275 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56864 85. RY*( 2) H 11 0.00007 2.06275 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81569 88. RY*( 1) H 12 0.00059 0.56864 89. RY*( 2) H 12 0.00007 2.06275 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81569 92. RY*( 1) C 13 0.00114 0.96580 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83816 96. RY*( 5) C 13 0.00001 4.05542 97. RY*( 6) C 13 0.00001 2.03314 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05977 100. RY*( 9) C 13 0.00001 1.74787 101. RY*( 10) C 13 0.00001 1.74784 102. RY*( 1) H 14 0.00059 0.56864 103. RY*( 2) H 14 0.00007 2.06275 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81569 106. RY*( 1) H 15 0.00059 0.56864 107. RY*( 2) H 15 0.00007 2.06275 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56864 111. RY*( 2) H 16 0.00007 2.06275 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81569 114. RY*( 1) P 17 0.00546 0.85513 115. RY*( 2) P 17 0.00546 0.85513 116. RY*( 3) P 17 0.00546 0.85513 117. RY*( 4) P 17 0.00449 0.65137 118. RY*( 5) P 17 0.00449 0.65137 119. RY*( 6) P 17 0.00204 0.50083 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25278 124. BD*( 1) C 1 - H 2 0.00439 0.27764 125. BD*( 1) C 1 - H 3 0.00439 0.27764 126. BD*( 1) C 1 - H 4 0.00439 0.27764 127. BD*( 1) C 1 - P 17 0.04345 0.03232 128. BD*( 1) C 5 - H 6 0.00439 0.27764 129. BD*( 1) C 5 - H 7 0.00439 0.27764 130. BD*( 1) C 5 - H 8 0.00439 0.27764 131. BD*( 1) C 5 - P 17 0.04345 0.03232 132. BD*( 1) C 9 - H 10 0.00439 0.27764 133. BD*( 1) C 9 - H 11 0.00439 0.27764 134. BD*( 1) C 9 - H 12 0.00439 0.27764 135. BD*( 1) C 9 - P 17 0.04345 0.03232 136. BD*( 1) C 13 - H 14 0.00439 0.27764 137. BD*( 1) C 13 - H 15 0.00439 0.27764 138. BD*( 1) C 13 - H 16 0.00439 0.27764 139. BD*( 1) C 13 - P 17 0.04345 0.03232 ------------------------------- Total Lewis 49.72314 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (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 --- 0.0028 0.0031 0.0037 50.3282 50.3282 50.3282 Low frequencies --- 185.6971 210.7678 210.7678 Diagonal vibrational polarizability: 3.5441133 3.5441133 3.5441133 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 -- 185.6971 210.7121 210.7121 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0205 0.0268 0.0268 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 -0.01 0.01 -0.01 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.28 0.28 -0.01 -0.12 0.12 0.03 3 1 0.00 -0.20 0.20 -0.01 -0.25 0.25 -0.02 -0.13 0.13 4 1 0.20 0.00 -0.20 0.27 0.02 -0.27 0.10 -0.01 -0.09 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.27 0.02 0.27 0.08 -0.01 0.08 7 1 0.20 -0.20 0.00 -0.28 0.28 0.01 -0.11 0.11 -0.03 8 1 0.00 0.20 0.20 -0.01 -0.25 -0.25 -0.02 -0.12 -0.12 9 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.01 10 1 0.00 -0.20 -0.20 0.01 0.09 0.09 0.02 -0.26 -0.26 11 1 -0.20 0.00 0.20 0.12 -0.02 -0.13 -0.25 0.01 0.25 12 1 0.20 0.20 0.00 -0.11 -0.12 -0.03 0.27 0.27 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 14 1 0.20 0.00 0.20 0.12 -0.02 0.13 -0.26 0.01 -0.26 15 1 -0.20 -0.20 0.00 -0.11 -0.12 0.03 0.28 0.28 0.01 16 1 0.00 0.20 -0.20 0.01 0.09 -0.09 0.02 -0.27 0.27 17 15 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 -- 210.7121 226.7127 226.7127 Red. masses -- 1.0255 2.3523 2.3523 Frc consts -- 0.0268 0.0712 0.0712 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 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 11 1 -0.22 -0.03 0.22 0.15 -0.15 -0.15 0.09 0.25 -0.09 12 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 0.21 0.03 0.20 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 15 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 16 1 0.03 0.21 -0.20 -0.15 0.15 -0.15 -0.25 -0.09 0.09 17 15 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 -- 269.8203 269.8203 269.8203 Red. masses -- 2.4721 2.4721 2.4721 Frc consts -- 0.1060 0.1060 0.1060 IR Inten -- 1.8005 1.8005 1.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.10 0.11 0.01 2 1 -0.01 -0.01 0.24 -0.11 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.06 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 -0.01 6 1 0.20 0.19 0.06 0.03 0.05 0.13 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.11 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 10 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.13 -0.04 0.03 0.15 12 1 0.00 0.01 0.25 0.19 0.18 0.01 0.09 -0.11 0.27 13 6 0.10 -0.10 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 14 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.02 -0.15 15 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.11 -0.27 16 1 0.20 -0.20 0.06 0.31 0.05 -0.15 -0.05 0.04 -0.14 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.4024 760.4267 760.4267 Red. masses -- 3.8949 3.6089 3.6089 Frc consts -- 0.8663 1.2295 1.2295 IR Inten -- 0.0000 4.3699 4.3699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.03 -0.02 0.04 0.19 0.18 0.19 2 1 -0.14 -0.14 -0.14 -0.15 -0.15 -0.22 0.18 0.19 0.18 3 1 -0.14 -0.14 -0.14 0.11 0.13 0.02 0.17 0.18 0.17 4 1 -0.14 -0.14 -0.14 0.12 0.10 0.00 0.20 0.21 0.21 5 6 0.15 0.15 -0.15 0.18 0.19 -0.16 0.05 0.04 -0.11 6 1 0.14 0.14 -0.14 0.13 0.13 -0.17 0.20 0.18 -0.10 7 1 0.14 0.14 -0.14 0.23 0.23 -0.25 -0.08 -0.06 0.13 8 1 0.14 0.14 -0.14 0.14 0.14 -0.18 0.15 0.18 -0.06 9 6 0.15 -0.15 0.15 -0.12 0.08 -0.05 0.03 -0.09 0.02 10 1 0.14 -0.14 0.14 0.10 -0.06 0.02 0.14 -0.05 0.17 11 1 0.14 -0.14 0.14 -0.04 0.11 -0.16 -0.10 0.16 -0.09 12 1 0.14 -0.14 0.14 -0.15 0.22 -0.23 0.17 -0.06 0.15 13 6 -0.15 0.15 0.15 0.09 -0.13 -0.07 -0.11 0.05 0.06 14 1 -0.14 0.14 0.14 -0.04 0.08 0.00 -0.10 0.19 0.20 15 1 -0.14 0.14 0.14 0.23 -0.15 -0.24 -0.08 0.19 0.16 16 1 -0.14 0.14 0.14 0.13 -0.06 -0.18 0.12 -0.05 -0.06 17 15 0.00 0.00 0.00 -0.08 -0.07 0.15 -0.09 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 760.4267 830.4427 830.4427 Red. masses -- 3.6089 1.1718 1.1718 Frc consts -- 1.2295 0.4761 0.4761 IR Inten -- 4.3699 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 -0.04 0.00 0.04 0.00 0.04 -0.05 2 1 0.09 -0.04 0.03 -0.08 -0.19 -0.21 0.22 0.13 0.26 3 1 0.20 0.11 0.18 0.24 0.19 0.12 -0.03 -0.13 0.09 4 1 -0.08 -0.17 -0.14 0.09 -0.02 -0.12 -0.22 -0.24 -0.09 5 6 -0.04 0.03 0.00 -0.04 0.00 -0.04 0.00 0.04 0.05 6 1 -0.08 -0.17 0.16 0.09 -0.02 0.12 -0.22 -0.24 0.10 7 1 0.05 -0.08 0.02 -0.09 -0.19 0.21 0.22 0.13 -0.26 8 1 0.20 0.11 -0.16 0.24 0.19 -0.12 -0.02 -0.13 -0.10 9 6 0.15 -0.16 0.18 0.04 0.00 -0.05 0.00 -0.04 -0.04 10 1 0.23 -0.24 0.18 -0.24 0.22 -0.09 0.02 0.09 0.12 11 1 0.22 -0.20 0.16 -0.13 0.02 0.10 -0.19 0.24 -0.12 12 1 0.10 -0.09 0.05 0.13 -0.22 0.26 0.19 -0.09 0.21 13 6 0.13 -0.13 -0.17 0.04 0.00 0.05 0.00 -0.04 0.04 14 1 0.22 -0.20 -0.14 -0.13 0.02 -0.10 -0.19 0.24 0.12 15 1 0.05 -0.05 0.00 0.13 -0.22 -0.26 0.20 -0.08 -0.21 16 1 0.22 -0.23 -0.16 -0.24 0.22 0.10 0.03 0.09 -0.12 17 15 -0.13 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.4427 976.9923 976.9923 Red. masses -- 1.1718 1.2966 1.2966 Frc consts -- 0.4761 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 -0.23 -0.11 -0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.21 0.11 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.11 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.11 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.11 0.22 0.13 -0.18 0.01 11 1 -0.11 0.24 -0.21 -0.11 0.23 -0.22 0.18 -0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 0.11 -0.24 -0.21 0.11 -0.23 -0.22 -0.18 0.13 0.01 15 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 16 1 -0.24 0.11 0.21 -0.23 0.11 0.22 -0.13 0.18 0.01 17 15 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 -- 1013.2448 1013.2448 1013.2448 Red. masses -- 1.5968 1.5968 1.5968 Frc consts -- 0.9659 0.9659 0.9659 IR Inten -- 77.6158 77.6158 77.6158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.02 -0.03 0.08 0.04 0.03 -0.02 2 1 0.14 -0.14 0.00 -0.19 -0.18 -0.25 0.12 0.14 0.18 3 1 0.27 0.13 0.27 0.14 0.22 -0.01 -0.05 -0.09 0.01 4 1 -0.12 -0.26 -0.26 0.23 0.17 0.02 -0.08 -0.02 0.05 5 6 -0.07 0.07 0.01 0.02 0.01 0.07 0.05 0.04 0.04 6 1 -0.14 -0.28 0.26 -0.19 -0.13 0.00 -0.13 -0.06 -0.04 7 1 0.16 -0.12 -0.02 0.14 0.15 -0.20 0.17 0.18 -0.24 8 1 0.26 0.11 -0.27 -0.15 -0.20 0.02 -0.09 -0.14 -0.01 9 6 -0.04 0.04 0.04 -0.03 0.01 0.08 0.07 0.07 0.01 10 1 0.05 -0.12 -0.04 0.18 -0.22 0.04 -0.25 0.10 -0.26 11 1 0.13 -0.08 -0.02 0.19 -0.11 -0.02 0.14 -0.28 0.27 12 1 -0.17 0.16 -0.22 -0.14 0.18 -0.22 -0.15 -0.13 -0.02 13 6 -0.03 0.04 -0.03 0.02 -0.03 0.08 0.08 0.07 0.01 14 1 0.11 -0.06 0.02 -0.23 0.18 0.04 0.09 -0.24 -0.26 15 1 -0.15 0.14 0.20 0.19 -0.16 -0.24 -0.11 -0.17 -0.04 16 1 0.04 -0.09 0.04 -0.12 0.20 -0.03 -0.29 0.16 0.26 17 15 0.06 -0.07 0.00 0.01 0.01 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.4192 1364.4192 1364.4192 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 21.0677 21.0677 21.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.03 -0.04 -0.03 -0.04 -0.04 -0.05 2 1 -0.12 -0.09 -0.25 0.07 0.10 0.21 0.12 0.12 0.27 3 1 -0.25 -0.11 -0.11 0.21 0.10 0.08 0.27 0.10 0.13 4 1 -0.12 -0.25 -0.09 0.09 0.21 0.09 0.10 0.27 0.13 5 6 0.05 0.04 -0.04 -0.03 -0.04 0.03 0.03 0.03 -0.04 6 1 -0.14 -0.30 0.12 0.09 0.21 -0.10 -0.08 -0.22 0.11 7 1 -0.14 -0.12 0.30 0.08 0.11 -0.21 -0.09 -0.10 0.21 8 1 -0.29 -0.13 0.13 0.21 0.10 -0.08 -0.22 -0.08 0.10 9 6 0.03 -0.03 0.03 0.04 -0.05 0.04 -0.04 0.04 -0.04 10 1 -0.18 0.08 -0.08 -0.28 0.13 -0.11 0.26 -0.10 0.12 11 1 -0.09 0.19 -0.07 -0.12 0.27 -0.12 0.10 -0.26 0.12 12 1 -0.09 0.07 -0.19 -0.11 0.13 -0.28 0.12 -0.11 0.26 13 6 0.04 -0.03 -0.04 0.04 -0.05 -0.04 0.03 -0.03 -0.04 14 1 -0.11 0.24 0.09 -0.12 0.27 0.12 -0.08 0.23 0.11 15 1 -0.11 0.09 0.23 -0.10 0.13 0.27 -0.10 0.10 0.22 16 1 -0.23 0.10 0.11 -0.27 0.13 0.10 -0.23 0.08 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.4041 1456.6077 1456.6077 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3429 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.02 -0.01 -0.01 -0.01 -0.02 0.03 2 1 -0.11 -0.11 -0.24 -0.20 0.15 -0.07 0.01 0.14 0.19 3 1 -0.24 -0.11 -0.11 0.13 0.04 0.06 -0.06 0.26 -0.31 4 1 -0.11 -0.24 -0.11 -0.20 -0.06 0.16 0.17 -0.13 -0.27 5 6 -0.04 -0.04 0.04 0.02 -0.01 0.01 -0.01 -0.02 -0.03 6 1 0.11 0.24 -0.11 -0.20 -0.06 -0.16 0.17 -0.13 0.27 7 1 0.11 0.11 -0.24 -0.19 0.14 0.07 0.01 0.14 -0.19 8 1 0.24 0.11 -0.11 0.13 0.04 -0.06 -0.06 0.26 0.31 9 6 -0.04 0.04 -0.04 -0.02 0.01 0.03 0.01 0.02 0.01 10 1 0.24 -0.11 0.11 -0.13 -0.18 -0.27 0.06 -0.20 -0.16 11 1 0.11 -0.24 0.11 0.26 0.06 -0.31 -0.04 0.13 -0.06 12 1 0.11 -0.11 0.24 0.13 -0.01 0.19 -0.14 -0.20 0.07 13 6 0.04 -0.04 -0.04 -0.02 0.01 -0.03 0.01 0.02 -0.01 14 1 -0.11 0.24 0.11 0.27 0.06 0.31 -0.04 0.13 0.06 15 1 -0.11 0.11 0.24 0.14 -0.01 -0.19 -0.14 -0.20 -0.07 16 1 -0.24 0.11 0.11 -0.13 -0.17 0.27 0.06 -0.20 0.16 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6077 1463.5708 1463.5708 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3154 1.3154 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 -0.02 0.00 -0.01 -0.01 0.02 2 1 0.25 -0.25 0.00 -0.25 0.25 0.00 0.07 0.07 0.17 3 1 -0.14 -0.18 0.08 0.15 0.18 -0.07 -0.08 0.19 -0.25 4 1 0.18 0.14 -0.07 -0.19 -0.15 0.07 0.19 -0.08 -0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 6 1 -0.19 -0.14 -0.08 0.19 0.15 0.07 -0.19 0.08 -0.25 7 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 0.17 8 1 0.14 0.18 0.07 -0.15 -0.18 -0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 -0.14 0.18 0.07 -0.15 0.18 0.07 0.08 0.19 0.25 11 1 0.19 -0.14 -0.08 0.19 -0.15 -0.07 -0.19 -0.08 0.25 12 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 -0.18 0.14 -0.07 -0.19 0.15 -0.07 0.19 0.08 0.25 15 1 -0.25 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 -0.17 16 1 0.14 -0.18 0.08 0.15 -0.18 0.07 -0.08 -0.19 0.25 17 15 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 -- 1481.7932 1481.7932 1481.7932 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3464 1.3464 1.3464 IR Inten -- 25.4735 25.4735 25.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 -0.01 -0.06 -0.03 -0.12 -0.07 -0.07 -0.18 3 1 -0.18 -0.23 0.09 0.08 -0.12 0.19 0.07 -0.18 0.24 4 1 0.22 0.19 -0.07 -0.14 0.07 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.22 0.19 0.07 -0.13 0.06 -0.18 0.19 -0.08 0.25 7 1 0.31 -0.31 0.00 -0.05 -0.03 0.10 0.07 0.08 -0.19 8 1 -0.18 -0.23 -0.08 0.08 -0.11 -0.17 -0.08 0.19 0.26 9 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 10 1 -0.07 -0.13 -0.19 0.19 -0.22 -0.06 0.07 0.20 0.25 11 1 0.11 0.08 -0.18 -0.24 0.18 0.10 -0.18 -0.08 0.25 12 1 0.03 -0.06 0.11 -0.31 -0.30 -0.01 -0.06 0.09 -0.18 13 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 0.12 0.08 0.18 -0.23 0.18 -0.08 0.19 0.07 0.25 15 1 0.03 -0.06 -0.11 -0.31 -0.31 0.00 0.09 -0.06 -0.18 16 1 -0.07 -0.13 0.19 0.18 -0.23 0.08 -0.08 -0.18 0.24 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.6741 3064.6741 3064.6741 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7165 5.7165 5.7165 IR Inten -- 4.8621 4.8621 4.8621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 1 -0.16 -0.16 0.16 0.11 0.11 -0.12 -0.21 -0.21 0.22 3 1 0.16 -0.15 -0.15 -0.12 0.12 0.12 0.22 -0.21 -0.21 4 1 -0.15 0.16 -0.15 0.11 -0.11 0.11 -0.21 0.22 -0.21 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.02 6 1 0.17 -0.18 -0.17 0.10 -0.10 -0.10 -0.21 0.21 0.21 7 1 0.18 0.18 0.18 0.10 0.10 0.10 -0.20 -0.20 -0.21 8 1 -0.18 0.17 -0.17 -0.11 0.10 -0.10 0.21 -0.20 0.20 9 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 10 1 0.16 0.16 -0.16 -0.22 -0.22 0.22 -0.10 -0.10 0.10 11 1 -0.16 -0.16 -0.16 0.21 0.22 0.21 0.11 0.11 0.11 12 1 -0.16 0.16 0.17 0.21 -0.21 -0.22 0.10 -0.10 -0.10 13 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 14 1 0.17 0.17 -0.17 0.20 0.21 -0.20 0.11 0.12 -0.11 15 1 0.17 -0.17 0.18 0.20 -0.20 0.20 0.11 -0.11 0.11 16 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 -0.11 -0.11 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3066.3929 3158.5888 3158.5888 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7244 6.5004 6.5004 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 -0.03 0.00 -0.02 -0.02 0.04 2 1 0.17 0.17 -0.17 0.01 -0.01 0.00 0.24 0.24 -0.23 3 1 -0.17 0.17 0.17 -0.20 0.20 0.21 0.12 -0.12 -0.11 4 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 -0.12 0.12 -0.11 5 6 0.01 0.01 -0.01 -0.03 0.03 0.00 0.02 0.02 0.04 6 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 0.12 -0.12 -0.11 7 1 -0.17 -0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 -0.23 8 1 0.17 -0.17 0.17 0.20 -0.20 0.21 -0.12 0.12 -0.11 9 6 0.01 -0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 -0.04 10 1 0.17 0.17 -0.17 0.20 0.20 -0.21 -0.12 -0.12 0.11 11 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 0.12 0.12 0.11 12 1 -0.17 0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 0.23 13 6 -0.01 0.01 0.01 0.03 0.03 0.00 -0.02 0.02 -0.04 14 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 -0.12 -0.12 0.11 15 1 0.17 -0.17 0.17 0.01 0.01 0.00 0.24 -0.24 0.23 16 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 0.12 0.12 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3159.1243 3159.1243 3159.1243 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4905 6.4905 6.4905 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.01 -0.03 0.04 -0.03 0.03 0.00 2 1 -0.12 -0.13 0.12 0.26 0.26 -0.25 -0.01 0.00 0.00 3 1 -0.19 0.19 0.19 0.07 -0.07 -0.06 0.20 -0.20 -0.21 4 1 -0.06 0.07 -0.07 -0.20 0.19 -0.19 0.20 -0.20 0.21 5 6 0.03 -0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.03 0.00 6 1 -0.06 0.07 0.07 -0.20 0.19 0.19 -0.20 0.20 0.21 7 1 -0.12 -0.13 -0.12 0.26 0.26 0.25 0.00 -0.01 0.00 8 1 -0.19 0.19 -0.19 0.07 -0.07 0.06 -0.20 0.20 -0.21 9 6 -0.03 0.01 0.04 0.01 0.03 0.02 -0.03 -0.03 0.00 10 1 0.19 0.20 -0.19 -0.07 -0.06 0.07 0.20 0.20 -0.21 11 1 -0.07 -0.07 -0.06 -0.19 -0.19 -0.19 0.20 0.20 0.21 12 1 0.26 -0.26 -0.25 0.13 -0.12 -0.12 0.00 -0.01 0.00 13 6 -0.03 0.01 -0.04 0.01 0.03 -0.02 0.03 0.03 0.00 14 1 -0.07 -0.07 0.06 -0.19 -0.19 0.19 -0.20 -0.20 0.21 15 1 0.26 -0.26 0.25 0.13 -0.12 0.12 0.01 0.00 0.00 16 1 0.19 0.20 0.19 -0.07 -0.06 -0.07 -0.20 -0.20 -0.21 17 15 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 -- 3160.7875 3160.7875 3160.7875 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5025 6.5025 6.5025 IR Inten -- 3.7186 3.7186 3.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.01 -0.02 0.02 0.02 -0.04 2 1 -0.10 -0.09 0.09 -0.12 -0.13 0.12 -0.24 -0.24 0.24 3 1 0.15 -0.15 -0.16 -0.21 0.21 0.21 -0.12 0.13 0.12 4 1 0.24 -0.24 0.24 -0.09 0.09 -0.10 0.13 -0.12 0.12 5 6 -0.02 0.04 0.02 0.04 -0.01 0.02 -0.02 -0.02 -0.04 6 1 0.25 -0.25 -0.25 -0.08 0.08 0.09 -0.12 0.11 0.11 7 1 -0.12 -0.11 -0.11 -0.14 -0.15 -0.14 0.23 0.23 0.22 8 1 0.14 -0.14 0.15 -0.21 0.22 -0.22 0.12 -0.12 0.12 9 6 0.01 0.04 0.02 0.04 0.02 -0.02 0.02 -0.02 -0.04 10 1 -0.08 -0.08 0.09 -0.24 -0.24 0.25 -0.13 -0.14 0.13 11 1 -0.22 -0.22 -0.22 -0.15 -0.15 -0.16 0.11 0.10 0.10 12 1 0.15 -0.14 -0.14 -0.09 0.10 0.09 -0.23 0.23 0.23 13 6 0.01 0.03 -0.02 0.04 0.02 0.02 -0.02 0.02 -0.04 14 1 -0.21 -0.21 0.21 -0.14 -0.14 0.15 -0.14 -0.13 0.13 15 1 0.13 -0.12 0.12 -0.10 0.12 -0.11 0.24 -0.24 0.23 16 1 -0.09 -0.09 -0.10 -0.25 -0.25 -0.25 0.11 0.11 0.10 17 15 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.34111 545.34111 545.34111 X 0.81727 0.00000 -0.57626 Y 0.57626 0.00000 0.81727 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30938 3.30938 3.30938 Zero-point vibrational energy 402069.6 (Joules/Mol) 96.09693 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.18 303.17 303.17 303.17 326.19 (Kelvin) 326.19 388.21 388.21 388.21 883.99 1094.08 1094.08 1094.08 1194.82 1194.82 1194.82 1405.67 1405.67 1457.83 1457.83 1457.83 1963.09 1963.09 1963.09 1994.72 2095.73 2095.73 2095.73 2105.75 2105.75 2131.97 2131.97 2131.97 4409.38 4409.38 4409.38 4411.85 4544.50 4544.50 4545.27 4545.27 4545.27 4547.66 4547.66 4547.66 Zero-point correction= 0.153140 (Hartree/Particle) Thermal correction to Energy= 0.161505 Thermal correction to Enthalpy= 0.162449 Thermal correction to Gibbs Free Energy= 0.124231 Sum of electronic and zero-point Energies= -500.674032 Sum of electronic and thermal Energies= -500.665667 Sum of electronic and thermal Enthalpies= -500.664723 Sum of electronic and thermal Free Energies= -500.702941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.346 30.079 80.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.568 24.118 19.349 Vibration 1 0.632 1.859 2.270 Vibration 2 0.643 1.824 2.037 Vibration 3 0.643 1.824 2.037 Vibration 4 0.643 1.824 2.037 Vibration 5 0.650 1.800 1.905 Vibration 6 0.650 1.800 1.905 Vibration 7 0.674 1.729 1.597 Vibration 8 0.674 1.729 1.597 Vibration 9 0.674 1.729 1.597 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.720600D-57 -57.142306 -131.575021 Total V=0 0.198222D+14 13.297152 30.617824 Vib (Bot) 0.175600D-68 -68.755475 -158.315331 Vib (Bot) 1 0.107945D+01 0.033202 0.076449 Vib (Bot) 2 0.942326D+00 -0.025799 -0.059404 Vib (Bot) 3 0.942326D+00 -0.025799 -0.059404 Vib (Bot) 4 0.942326D+00 -0.025799 -0.059404 Vib (Bot) 5 0.869999D+00 -0.060481 -0.139263 Vib (Bot) 6 0.869999D+00 -0.060481 -0.139263 Vib (Bot) 7 0.716326D+00 -0.144889 -0.333620 Vib (Bot) 8 0.716326D+00 -0.144889 -0.333620 Vib (Bot) 9 0.716326D+00 -0.144889 -0.333620 Vib (Bot) 10 0.239426D+00 -0.620829 -1.429511 Vib (V=0) 0.483040D+02 1.683983 3.877515 Vib (V=0) 1 0.168962D+01 0.227790 0.524506 Vib (V=0) 2 0.156676D+01 0.195003 0.449010 Vib (V=0) 3 0.156676D+01 0.195003 0.449010 Vib (V=0) 4 0.156676D+01 0.195003 0.449010 Vib (V=0) 5 0.150344D+01 0.177087 0.407758 Vib (V=0) 6 0.150344D+01 0.177087 0.407758 Vib (V=0) 7 0.137357D+01 0.137850 0.317412 Vib (V=0) 8 0.137357D+01 0.137850 0.317412 Vib (V=0) 9 0.137357D+01 0.137850 0.317412 Vib (V=0) 10 0.105437D+01 0.022993 0.052942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120134D+05 4.079668 9.393782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000287048 2 1 0.000000000 0.000056059 -0.000092299 3 1 -0.000048549 -0.000028030 -0.000092299 4 1 0.000048549 -0.000028030 -0.000092299 5 6 0.000000000 -0.000270631 -0.000095683 6 1 -0.000048549 0.000077678 0.000057193 7 1 0.000000000 0.000105707 -0.000022087 8 1 0.000048549 0.000077678 0.000057193 9 6 -0.000234373 0.000135316 -0.000095683 10 1 0.000091545 0.000003206 0.000057193 11 1 0.000091545 -0.000052854 -0.000022087 12 1 0.000042996 -0.000080883 0.000057193 13 6 0.000234373 0.000135316 -0.000095683 14 1 -0.000091545 0.000003206 0.000057193 15 1 -0.000042996 -0.000080883 0.000057193 16 1 -0.000091545 -0.000052854 -0.000022087 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287048 RMS 0.000095950 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 --- 0.00132 0.00176 0.00176 0.00176 0.00439 Eigenvalues --- 0.00439 0.00716 0.00716 0.00716 0.03905 Eigenvalues --- 0.03932 0.03932 0.03932 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09904 0.09904 Eigenvalues --- 0.09904 0.10187 0.10187 0.10187 0.11138 Eigenvalues --- 0.11138 0.16042 0.16042 0.16042 0.20349 Eigenvalues --- 0.35929 0.35929 0.35929 0.56716 0.65123 Eigenvalues --- 0.65123 0.65123 0.72817 0.72817 0.72817 Eigenvalues --- 0.83685 0.83685 0.83685 0.86608 0.86608 Angle between quadratic step and forces= 46.91 degrees. ClnCor: largest displacement from symmetrization is 5.07D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.94D-15 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43231 0.00029 0.00000 0.00043 0.00043 3.43274 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94234 0.00006 0.00000 0.00062 0.00062 1.94296 Z2 4.13625 -0.00009 0.00000 -0.00123 -0.00123 4.13502 X3 -1.68212 -0.00005 0.00000 -0.00053 -0.00053 -1.68265 Y3 -0.97117 -0.00003 0.00000 -0.00031 -0.00031 -0.97148 Z3 4.13625 -0.00009 0.00000 -0.00123 -0.00123 4.13502 X4 1.68212 0.00005 0.00000 0.00053 0.00053 1.68265 Y4 -0.97117 -0.00003 0.00000 -0.00031 -0.00031 -0.97148 Z4 4.13625 -0.00009 0.00000 -0.00123 -0.00123 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23601 -0.00027 0.00000 -0.00040 -0.00040 -3.23641 Z5 -1.14410 -0.00010 0.00000 -0.00014 -0.00014 -1.14425 X6 -1.68212 -0.00005 0.00000 -0.00053 -0.00053 -1.68265 Y6 -4.22342 0.00008 0.00000 0.00106 0.00106 -4.22236 Z6 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25225 0.00011 0.00000 0.00136 0.00136 -3.25088 Z7 -3.21001 -0.00002 0.00000 -0.00017 -0.00017 -3.21018 X8 1.68212 0.00005 0.00000 0.00053 0.00053 1.68265 Y8 -4.22342 0.00008 0.00000 0.00106 0.00106 -4.22236 Z8 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X9 -2.80247 -0.00023 0.00000 -0.00035 -0.00035 -2.80282 Y9 1.61801 0.00014 0.00000 0.00020 0.00020 1.61821 Z9 -1.14410 -0.00010 0.00000 -0.00014 -0.00014 -1.14425 X10 -2.81653 0.00009 0.00000 0.00118 0.00118 -2.81535 Y10 3.56846 0.00000 0.00000 -0.00007 -0.00007 3.56840 Z10 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X11 -2.81653 0.00009 0.00000 0.00118 0.00118 -2.81535 Y11 1.62612 -0.00005 0.00000 -0.00068 -0.00068 1.62544 Z11 -3.21001 -0.00002 0.00000 -0.00017 -0.00017 -3.21018 X12 -4.49864 0.00004 0.00000 0.00065 0.00065 -4.49800 Y12 0.65495 -0.00008 0.00000 -0.00099 -0.00099 0.65396 Z12 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X13 2.80247 0.00023 0.00000 0.00035 0.00035 2.80282 Y13 1.61801 0.00014 0.00000 0.00020 0.00020 1.61821 Z13 -1.14410 -0.00010 0.00000 -0.00014 -0.00014 -1.14425 X14 2.81653 -0.00009 0.00000 -0.00118 -0.00118 2.81535 Y14 3.56846 0.00000 0.00000 -0.00007 -0.00007 3.56840 Z14 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X15 4.49864 -0.00004 0.00000 -0.00065 -0.00065 4.49800 Y15 0.65495 -0.00008 0.00000 -0.00099 -0.00099 0.65396 Z15 -0.46312 0.00006 0.00000 0.00070 0.00070 -0.46242 X16 2.81653 -0.00009 0.00000 -0.00118 -0.00118 2.81535 Y16 1.62612 -0.00005 0.00000 -0.00068 -0.00068 1.62544 Z16 -3.21001 -0.00002 0.00000 -0.00017 -0.00017 -3.21018 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 0.000287 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001365 0.001800 YES RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.132817D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-003|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| ZL6217|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]+ frequency and MOs||1,1|C,-0.0000000014,0.00000000 41,1.8162999|H,-0.000000004,1.02784164,2.18880957|H,-0.8901369679,-0.5 139208152,2.1888095713|H,0.8901369669,-0.5139208112,2.1888095726|C,0.0 000000043,-1.7124239664,-0.605433297|H,-0.8901369622,-2.2349363934,-0. 2450739939|H,0.0000000052,-1.7210155755,-1.6986615747|H,0.8901369726,- 2.2349363894,-0.2450739925|C,-1.4830026593,0.8562119814,-0.6054333014| H,-1.4904432124,1.8883494211,-0.2450739996|H,-1.490443209,0.8605077838 ,-1.6986615791|H,-2.3805801763,0.3465869659,-0.2450739983|C,1.48300265 63,0.856211988,-0.6054332992|H,1.4904432043,1.8883494278,-0.2450739973 |H,2.3805801751,0.3465869766,-0.2450739947|H,1.4904432077,0.8605077905 ,-1.6986615768|P,0.,0.0000000018,0.0000000006||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-500.8271725|RMSD=7.729e-009|RMSF=9.595e-005|ZeroPoint =0.1531402|Thermal=0.161505|Dipole=0.,0.,0.|DipoleDeriv=-0.2755333,0., 0.,0.,-0.2755333,0.,0.,0.,-0.2586301,0.1179031,0.,0.,0.,0.0274606,0.00 98758,0.,-0.0358288,0.0608008,0.0500713,-0.0391628,-0.0085527,-0.03916 28,0.0952925,-0.0049379,0.0310287,0.0179144,0.0608008,0.0500713,0.0391 628,0.0085527,0.0391628,0.0952925,-0.0049379,-0.0310287,0.0179144,0.06 08008,-0.2755333,0.,0.,0.,-0.2605082,0.0053122,0.,0.0053122,-0.2736551 ,0.0500713,-0.0049907,0.0397739,-0.0423084,0.0605551,0.0056329,0.02658 01,-0.0172194,0.0955382,0.1179031,0.,0.,0.,0.0652526,-0.0224674,0.,0.0 232373,0.0230088,0.0500713,0.0049907,-0.0397739,0.0423084,0.0605551,0. 0056329,-0.0265801,-0.0172194,0.0955382,-0.2642645,-0.006506,0.0046005 ,-0.006506,-0.271777,-0.0026561,0.0046005,-0.0026561,-0.2736551,0.0784 152,0.025944,-0.0150087,-0.0113737,0.0322111,-0.0372616,-0.0282025,-0. 0144093,0.0955382,0.0784152,0.0227984,-0.0194573,0.0227984,0.1047405,0 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:52:22 2019.