Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 25456. 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=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\Project\[P(CH3)4]+_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- [P(CH3)4]+ Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04863 1.04863 1.04863 H 1.68325 0.42433 1.68325 H 1.68325 1.68325 0.42433 H 0.42433 1.68325 1.68325 C -1.04863 -1.04863 1.04863 H -1.68325 -0.42433 1.68325 H -1.68325 -1.68325 0.42433 H -0.42433 -1.68325 1.68325 C 1.04863 -1.04863 -1.04863 H 0.42433 -1.68325 -1.68325 H 1.68325 -0.42433 -1.68325 H 1.68325 -1.68325 -0.42433 C -1.04863 1.04863 -1.04863 H -0.42433 1.68325 -1.68325 H -1.68325 0.42433 -1.68325 H -1.68325 1.68325 -0.42433 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 1.048632 1.048632 1.048632 2 1 0 1.683254 0.424333 1.683254 3 1 0 1.683254 1.683254 0.424333 4 1 0 0.424333 1.683254 1.683254 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683254 -0.424333 1.683254 7 1 0 -1.683254 -1.683254 0.424333 8 1 0 -0.424333 -1.683254 1.683254 9 6 0 1.048632 -1.048632 -1.048632 10 1 0 0.424333 -1.683254 -1.683254 11 1 0 1.683254 -0.424333 -1.683254 12 1 0 1.683254 -1.683254 -0.424333 13 6 0 -1.048632 1.048632 -1.048632 14 1 0 -0.424333 1.683254 -1.683254 15 1 0 -1.683254 0.424333 -1.683254 16 1 0 -1.683254 1.683254 -0.424333 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.093270 1.780383 0.000000 4 H 1.093270 1.780383 1.780383 0.000000 5 C 2.965979 3.167897 3.913586 3.167897 0.000000 6 H 3.167897 3.471831 4.166555 2.980578 1.093270 7 H 3.913586 4.166555 4.760961 4.166555 1.093270 8 H 3.167897 2.980578 4.166555 3.471831 1.093270 9 C 2.965979 3.167897 3.167897 3.913586 2.965979 10 H 3.913586 4.166555 4.166555 4.760961 3.167897 11 H 3.167897 3.471831 2.980578 4.166555 3.913586 12 H 3.167897 2.980578 3.471831 4.166555 3.167897 13 C 2.965979 3.913586 3.167897 3.167897 2.965979 14 H 3.167897 4.166555 2.980578 3.471831 3.913586 15 H 3.913586 4.760961 4.166555 4.166555 3.167897 16 H 3.167897 4.166555 3.471831 2.980578 3.167897 17 P 1.816284 2.418005 2.418005 2.418005 1.816284 6 7 8 9 10 6 H 0.000000 7 H 1.780383 0.000000 8 H 1.780383 1.780383 0.000000 9 C 3.913586 3.167897 3.167897 0.000000 10 H 4.166555 2.980578 3.471831 1.093270 0.000000 11 H 4.760961 4.166555 4.166555 1.093270 1.780383 12 H 4.166555 3.471831 2.980578 1.093270 1.780383 13 C 3.167897 3.167897 3.913586 2.965979 3.167897 14 H 4.166555 4.166555 4.760961 3.167897 3.471831 15 H 3.471831 2.980578 4.166555 3.167897 2.980578 16 H 2.980578 3.471831 4.166555 3.913586 4.166555 17 P 2.418005 2.418005 2.418005 1.816284 2.418005 11 12 13 14 15 11 H 0.000000 12 H 1.780383 0.000000 13 C 3.167897 3.913586 0.000000 14 H 2.980578 4.166555 1.093270 0.000000 15 H 3.471831 4.166555 1.093270 1.780383 0.000000 16 H 4.166555 4.760961 1.093270 1.780383 1.780383 17 P 2.418005 2.418005 1.816284 2.418005 2.418005 16 17 16 H 0.000000 17 P 2.418005 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 1.048632 1.048632 1.048632 2 1 0 1.683254 0.424333 1.683254 3 1 0 1.683254 1.683254 0.424333 4 1 0 0.424333 1.683254 1.683254 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683254 -0.424333 1.683254 7 1 0 -1.683254 -1.683254 0.424333 8 1 0 -0.424333 -1.683254 1.683254 9 6 0 1.048632 -1.048632 -1.048632 10 1 0 0.424333 -1.683254 -1.683254 11 1 0 1.683254 -0.424333 -1.683254 12 1 0 1.683254 -1.683254 -0.424333 13 6 0 -1.048632 1.048632 -1.048632 14 1 0 -0.424333 1.683254 -1.683254 15 1 0 -1.683254 0.424333 -1.683254 16 1 0 -1.683254 1.683254 -0.424333 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095255 3.3095255 3.3095255 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 262.6985058936 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) = -500.827172834 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 0.10549718D+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= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.65D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.41D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -77.34276 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80819 -4.96974 -4.96974 -4.96974 -0.99282 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73297 -0.63380 Alpha occ. eigenvalues -- -0.63380 -0.63380 -0.60232 -0.60232 -0.57880 Alpha occ. eigenvalues -- -0.57880 -0.57880 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11004 -0.10159 -0.05090 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03830 -0.03830 -0.03830 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19728 0.19728 0.19728 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29675 0.43572 0.43572 0.43572 Alpha virt. eigenvalues -- 0.46727 0.46727 0.46727 0.47395 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57693 0.57693 0.57693 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71102 0.71624 0.71624 0.71624 0.74114 Alpha virt. eigenvalues -- 0.74114 0.81625 0.81625 0.81625 1.09583 Alpha virt. eigenvalues -- 1.09583 1.09583 1.22828 1.22828 1.22828 Alpha virt. eigenvalues -- 1.23822 1.30735 1.30735 1.50589 1.50589 Alpha virt. eigenvalues -- 1.50589 1.75124 1.85223 1.85223 1.85223 Alpha virt. eigenvalues -- 1.85321 1.87418 1.87418 1.87992 1.87992 Alpha virt. eigenvalues -- 1.87992 1.93265 1.93265 1.93265 1.96556 Alpha virt. eigenvalues -- 1.96556 1.96556 2.14699 2.14699 2.14699 Alpha virt. eigenvalues -- 2.19137 2.19137 2.19137 2.19438 2.19438 Alpha virt. eigenvalues -- 2.41935 2.47479 2.47479 2.47479 2.61142 Alpha virt. eigenvalues -- 2.61142 2.65373 2.65373 2.65373 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95840 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22457 3.22457 3.22457 3.24334 Alpha virt. eigenvalues -- 3.24334 3.25151 3.25151 3.25151 3.34994 Alpha virt. eigenvalues -- 4.26252 4.27351 4.27351 4.27351 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34276 -10.37613 -10.37613 -10.37613 -10.37612 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 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 19 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 20 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 24 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 25 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 30 3PZ 0.00003 0.00009 0.00006 0.00001 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 -0.00011 0.00011 -0.00016 0.00011 34 2PY 0.00005 -0.00016 0.00011 -0.00011 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 38 3PY -0.00004 0.00047 -0.00027 0.00027 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 41 4YY -0.00004 0.00447 -0.00453 0.00453 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 45 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 47 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 48 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 49 3PY 0.00001 -0.00010 0.00007 -0.00007 0.00009 50 3PZ 0.00003 -0.00001 0.00006 -0.00009 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 54 3PY -0.00003 0.00006 -0.00001 0.00009 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 57 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 58 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 59 3PY -0.00003 0.00006 -0.00009 0.00001 -0.00008 60 3PZ 0.00003 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44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51539 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51539 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51539 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68072 63 2PX 0.71157 64 2PY 0.71157 65 2PZ 0.71157 66 3S 0.69073 67 3PX 0.34133 68 3PY 0.34133 69 3PZ 0.34133 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 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51539 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51539 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68072 93 2PX 0.71157 94 2PY 0.71157 95 2PZ 0.71157 96 3S 0.69073 97 3PX 0.34133 98 3PY 0.34133 99 3PZ 0.34133 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 0.27857 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51539 112 2S 0.27857 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51539 117 2S 0.27857 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21033 127 3PX 0.79632 128 3PY 0.79632 129 3PZ 0.79632 130 4S 0.15004 131 4PX 0.13231 132 4PY 0.13231 133 4PZ 0.13231 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 5.135460 0.377524 0.377524 0.377524 -0.032277 -0.001798 2 H 0.377524 0.484062 -0.016347 -0.016347 -0.001798 -0.000138 3 H 0.377524 -0.016347 0.484062 -0.016347 0.001670 0.000006 4 H 0.377524 -0.016347 -0.016347 0.484062 -0.001798 0.000787 5 C -0.032277 -0.001798 0.001670 -0.001798 5.135460 0.377524 6 H -0.001798 -0.000138 0.000006 0.000787 0.377524 0.484062 7 H 0.001670 0.000006 -0.000029 0.000006 0.377524 -0.016347 8 H -0.001798 0.000787 0.000006 -0.000138 0.377524 -0.016347 9 C -0.032277 -0.001798 -0.001798 0.001670 -0.032277 0.001670 10 H 0.001670 0.000006 0.000006 -0.000029 -0.001798 0.000006 11 H -0.001798 -0.000138 0.000787 0.000006 0.001670 -0.000029 12 H -0.001798 0.000787 -0.000138 0.000006 -0.001798 0.000006 13 C -0.032277 0.001670 -0.001798 -0.001798 -0.032277 -0.001798 14 H -0.001798 0.000006 0.000787 -0.000138 0.001670 0.000006 15 H 0.001670 -0.000029 0.000006 0.000006 -0.001798 -0.000138 16 H -0.001798 0.000006 -0.000138 0.000787 -0.001798 0.000787 17 P 0.345238 -0.021477 -0.021477 -0.021477 0.345238 -0.021477 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032277 0.001670 -0.001798 -0.001798 2 H 0.000006 0.000787 -0.001798 0.000006 -0.000138 0.000787 3 H -0.000029 0.000006 -0.001798 0.000006 0.000787 -0.000138 4 H 0.000006 -0.000138 0.001670 -0.000029 0.000006 0.000006 5 C 0.377524 0.377524 -0.032277 -0.001798 0.001670 -0.001798 6 H -0.016347 -0.016347 0.001670 0.000006 -0.000029 0.000006 7 H 0.484062 -0.016347 -0.001798 0.000787 0.000006 -0.000138 8 H -0.016347 0.484062 -0.001798 -0.000138 0.000006 0.000787 9 C -0.001798 -0.001798 5.135460 0.377524 0.377524 0.377524 10 H 0.000787 -0.000138 0.377524 0.484062 -0.016347 -0.016347 11 H 0.000006 0.000006 0.377524 -0.016347 0.484062 -0.016347 12 H -0.000138 0.000787 0.377524 -0.016347 -0.016347 0.484062 13 C -0.001798 0.001670 -0.032277 -0.001798 -0.001798 0.001670 14 H 0.000006 -0.000029 -0.001798 -0.000138 0.000787 0.000006 15 H 0.000787 0.000006 -0.001798 0.000787 -0.000138 0.000006 16 H -0.000138 0.000006 0.001670 0.000006 0.000006 -0.000029 17 P -0.021477 -0.021477 0.345238 -0.021477 -0.021477 -0.021477 13 14 15 16 17 1 C -0.032277 -0.001798 0.001670 -0.001798 0.345238 2 H 0.001670 0.000006 -0.000029 0.000006 -0.021477 3 H -0.001798 0.000787 0.000006 -0.000138 -0.021477 4 H -0.001798 -0.000138 0.000006 0.000787 -0.021477 5 C -0.032277 0.001670 -0.001798 -0.001798 0.345238 6 H -0.001798 0.000006 -0.000138 0.000787 -0.021477 7 H -0.001798 0.000006 0.000787 -0.000138 -0.021477 8 H 0.001670 -0.000029 0.000006 0.000006 -0.021477 9 C -0.032277 -0.001798 -0.001798 0.001670 0.345238 10 H -0.001798 -0.000138 0.000787 0.000006 -0.021477 11 H -0.001798 0.000787 -0.000138 0.000006 -0.021477 12 H 0.001670 0.000006 0.000006 -0.000029 -0.021477 13 C 5.135460 0.377524 0.377524 0.377524 0.345238 14 H 0.377524 0.484062 -0.016347 -0.016347 -0.021477 15 H 0.377524 -0.016347 0.484062 -0.016347 -0.021477 16 H 0.377524 -0.016347 -0.016347 0.484062 -0.021477 17 P 0.345238 -0.021477 -0.021477 -0.021477 13.152761 Mulliken charges: 1 1 C -0.510661 2 H 0.193220 3 H 0.193220 4 H 0.193220 5 C -0.510661 6 H 0.193220 7 H 0.193220 8 H 0.193220 9 C -0.510661 10 H 0.193220 11 H 0.193220 12 H 0.193220 13 C -0.510661 14 H 0.193220 15 H 0.193220 16 H 0.193220 17 P 0.724011 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068997 5 C 0.068997 9 C 0.068997 13 C 0.068997 17 P 0.724011 APT charges: 1 1 C -0.269846 2 H 0.068718 3 H 0.068718 4 H 0.068718 5 C -0.269846 6 H 0.068718 7 H 0.068718 8 H 0.068718 9 C -0.269846 10 H 0.068718 11 H 0.068718 12 H 0.068718 13 C -0.269846 14 H 0.068718 15 H 0.068718 16 H 0.068718 17 P 1.254770 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063692 5 C -0.063692 9 C -0.063692 13 C -0.063692 17 P 1.254770 Electronic spatial extent (au): = 603.0189 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= -31.2660 YY= -31.2660 ZZ= -31.2660 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= 1.9740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8278 YYYY= -246.8278 ZZZZ= -246.8278 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3985 XXZZ= -74.3985 YYZZ= -74.3985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626985058936D+02 E-N=-1.693615020213D+03 KE= 4.978552996279D+02 Symmetry A KE= 2.853339829058D+02 Symmetry B1 KE= 7.084043890737D+01 Symmetry B2 KE= 7.084043890737D+01 Symmetry B3 KE= 7.084043890737D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342760 106.043704 2 (T2)--O -10.376126 15.881639 3 (T2)--O -10.376126 15.881639 4 (T2)--O -10.376126 15.881639 5 (A1)--O -10.376120 15.882445 6 (A1)--O -6.808193 15.682430 7 (T2)--O -4.969735 14.704847 8 (T2)--O -4.969735 14.704847 9 (T2)--O -4.969735 14.704847 10 (A1)--O -0.992817 1.499358 11 (T2)--O -0.890885 1.374239 12 (T2)--O -0.890885 1.374239 13 (T2)--O -0.890885 1.374239 14 (A1)--O -0.732967 1.627731 15 (T2)--O -0.633804 1.029650 16 (T2)--O -0.633804 1.029650 17 (T2)--O -0.633804 1.029650 18 (E)--O -0.602316 0.965662 19 (E)--O -0.602316 0.965662 20 (T1)--O -0.578802 1.048191 21 (T1)--O -0.578802 1.048191 22 (T1)--O -0.578802 1.048191 23 (T2)--O -0.539270 1.381654 24 (T2)--O -0.539270 1.381654 25 (T2)--O -0.539270 1.381654 26 (T2)--V -0.110038 1.504135 27 (T2)--V -0.110038 1.504135 28 (T2)--V -0.110038 1.504135 29 (A1)--V -0.101595 0.892896 30 (A1)--V -0.050905 2.726424 31 (E)--V -0.041269 0.829372 32 (E)--V -0.041269 0.829372 33 (T2)--V -0.038299 0.862783 34 (T2)--V -0.038299 0.862783 35 (T2)--V -0.038299 0.862783 36 (T2)--V 0.006356 1.143675 37 (T2)--V 0.006356 1.143675 38 (T2)--V 0.006356 1.143675 39 (T1)--V 0.025583 1.012197 40 (T1)--V 0.025583 1.012197 41 (T1)--V 0.025583 1.012197 42 (T2)--V 0.197283 1.951888 43 (T2)--V 0.197283 1.951888 44 (T2)--V 0.197283 1.951888 45 (E)--V 0.247581 1.735082 46 (E)--V 0.247581 1.735082 47 (A1)--V 0.296754 1.650652 48 (T2)--V 0.435719 1.925375 49 (T2)--V 0.435719 1.925375 50 (T2)--V 0.435719 1.925375 51 (T2)--V 0.467272 1.878315 52 (T2)--V 0.467272 1.878315 53 (T2)--V 0.467272 1.878315 54 (A1)--V 0.473946 1.859871 55 (E)--V 0.569665 1.890863 56 (E)--V 0.569665 1.890863 57 (T1)--V 0.576927 1.779614 58 (T1)--V 0.576927 1.779614 59 (T1)--V 0.576927 1.779614 60 (T2)--V 0.685454 2.265137 61 (T2)--V 0.685454 2.265137 62 (T2)--V 0.685454 2.265137 63 (T1)--V 0.697376 2.477410 64 (T1)--V 0.697376 2.477410 65 (T1)--V 0.697376 2.477410 66 (A1)--V 0.711017 2.552024 67 (T2)--V 0.716242 2.657844 68 (T2)--V 0.716242 2.657844 69 (T2)--V 0.716242 2.657844 70 (E)--V 0.741135 2.422310 71 (E)--V 0.741135 2.422310 72 (T2)--V 0.816252 2.752947 73 (T2)--V 0.816252 2.752947 74 (T2)--V 0.816252 2.752947 75 (T2)--V 1.095833 2.254927 76 (T2)--V 1.095833 2.254927 77 (T2)--V 1.095833 2.254927 78 (T1)--V 1.228280 2.454631 79 (T1)--V 1.228280 2.454631 80 (T1)--V 1.228280 2.454631 81 (A1)--V 1.238221 2.314610 82 (E)--V 1.307350 2.554211 83 (E)--V 1.307350 2.554211 84 (T2)--V 1.505887 2.729566 85 (T2)--V 1.505887 2.729566 86 (T2)--V 1.505887 2.729566 87 (A1)--V 1.751241 3.728441 88 (T1)--V 1.852230 2.841505 89 (T1)--V 1.852230 2.841505 90 (T1)--V 1.852230 2.841505 91 (A2)--V 1.853211 2.835562 92 (E)--V 1.874179 3.113252 93 (E)--V 1.874179 3.113252 94 (T2)--V 1.879917 3.196869 95 (T2)--V 1.879917 3.196869 96 (T2)--V 1.879917 3.196869 97 (T1)--V 1.932650 3.277026 98 (T1)--V 1.932650 3.277026 99 (T1)--V 1.932650 3.277026 100 (T2)--V 1.965557 3.592134 101 (T2)--V 1.965557 3.592134 102 (T2)--V 1.965557 3.592134 103 (T1)--V 2.146989 3.208976 104 (T1)--V 2.146989 3.208976 105 (T1)--V 2.146989 3.208976 106 (T2)--V 2.191367 3.328339 107 (T2)--V 2.191367 3.328339 108 (T2)--V 2.191367 3.328339 109 (E)--V 2.194379 3.379632 110 (E)--V 2.194379 3.379632 111 (A1)--V 2.419355 3.506943 112 (T2)--V 2.474791 3.540086 113 (T2)--V 2.474791 3.540086 114 (T2)--V 2.474791 3.540086 115 (E)--V 2.611419 3.784049 116 (E)--V 2.611419 3.784049 117 (T1)--V 2.653727 3.780644 118 (T1)--V 2.653727 3.780644 119 (T1)--V 2.653727 3.780644 120 (T2)--V 2.673917 3.825458 121 (T2)--V 2.673917 3.825458 122 (T2)--V 2.673917 3.825458 123 (A1)--V 2.958405 5.191134 124 (T2)--V 3.006694 4.925955 125 (T2)--V 3.006694 4.925955 126 (T2)--V 3.006694 4.925955 127 (T2)--V 3.224574 5.073435 128 (T2)--V 3.224574 5.073435 129 (T2)--V 3.224574 5.073435 130 (E)--V 3.243341 5.076270 131 (E)--V 3.243341 5.076270 132 (T1)--V 3.251509 5.055400 133 (T1)--V 3.251509 5.055400 134 (T1)--V 3.251509 5.055400 135 (A1)--V 3.349936 10.516825 136 (A1)--V 4.262520 9.986591 137 (T2)--V 4.273507 10.005197 138 (T2)--V 4.273507 10.005197 139 (T2)--V 4.273507 10.005197 Total kinetic energy from orbitals= 4.978552996279D+02 Exact polarizability: 60.518 0.000 60.518 0.000 0.000 60.518 Approx polarizability: 83.292 0.000 83.292 0.000 0.000 83.292 ******************************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: [P(CH3)4]+ Frequency Analysis 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 -10.25526 2 C 1 S Val( 2S) 1.20595 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00827 4 C 1 S Ryd( 4S) 0.00001 4.10830 5 C 1 px Val( 2p) 1.28199 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48995 7 C 1 py Val( 2p) 1.28199 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48995 9 C 1 pz Val( 2p) 1.28199 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48995 11 C 1 dxy Ryd( 3d) 0.00094 2.23942 12 C 1 dxz Ryd( 3d) 0.00094 2.23942 13 C 1 dyz Ryd( 3d) 0.00094 2.23942 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.37131 19 H 2 py Ryd( 2p) 0.00014 2.35328 20 H 2 pz Ryd( 2p) 0.00017 2.37131 21 H 3 S Val( 1S) 0.70114 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00017 2.37131 24 H 3 py Ryd( 2p) 0.00017 2.37131 25 H 3 pz Ryd( 2p) 0.00014 2.35328 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00014 2.35328 29 H 4 py Ryd( 2p) 0.00017 2.37131 30 H 4 pz Ryd( 2p) 0.00017 2.37131 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20595 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00827 34 C 5 S Ryd( 4S) 0.00001 4.10830 35 C 5 px Val( 2p) 1.28199 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48995 37 C 5 py Val( 2p) 1.28199 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48995 39 C 5 pz Val( 2p) 1.28199 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48995 41 C 5 dxy Ryd( 3d) 0.00094 2.23942 42 C 5 dxz Ryd( 3d) 0.00094 2.23942 43 C 5 dyz Ryd( 3d) 0.00094 2.23942 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00017 2.37131 49 H 6 py Ryd( 2p) 0.00014 2.35328 50 H 6 pz Ryd( 2p) 0.00017 2.37131 51 H 7 S Val( 1S) 0.70114 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00017 2.37131 54 H 7 py Ryd( 2p) 0.00017 2.37131 55 H 7 pz Ryd( 2p) 0.00014 2.35328 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00014 2.35328 59 H 8 py Ryd( 2p) 0.00017 2.37131 60 H 8 pz Ryd( 2p) 0.00017 2.37131 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20595 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00827 64 C 9 S Ryd( 4S) 0.00001 4.10830 65 C 9 px Val( 2p) 1.28199 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48995 67 C 9 py Val( 2p) 1.28199 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48995 69 C 9 pz Val( 2p) 1.28199 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48995 71 C 9 dxy Ryd( 3d) 0.00094 2.23942 72 C 9 dxz Ryd( 3d) 0.00094 2.23942 73 C 9 dyz Ryd( 3d) 0.00094 2.23942 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70114 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00014 2.35328 79 H 10 py Ryd( 2p) 0.00017 2.37131 80 H 10 pz Ryd( 2p) 0.00017 2.37131 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.37131 84 H 11 py Ryd( 2p) 0.00014 2.35328 85 H 11 pz Ryd( 2p) 0.00017 2.37131 86 H 12 S Val( 1S) 0.70114 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00017 2.37131 89 H 12 py Ryd( 2p) 0.00017 2.37131 90 H 12 pz Ryd( 2p) 0.00014 2.35328 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20595 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00827 94 C 13 S Ryd( 4S) 0.00001 4.10830 95 C 13 px Val( 2p) 1.28199 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48995 97 C 13 py Val( 2p) 1.28199 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48995 99 C 13 pz Val( 2p) 1.28199 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48995 101 C 13 dxy Ryd( 3d) 0.00094 2.23942 102 C 13 dxz Ryd( 3d) 0.00094 2.23942 103 C 13 dyz Ryd( 3d) 0.00094 2.23942 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70114 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00014 2.35328 109 H 14 py Ryd( 2p) 0.00017 2.37131 110 H 14 pz Ryd( 2p) 0.00017 2.37131 111 H 15 S Val( 1S) 0.70114 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00017 2.37131 114 H 15 py Ryd( 2p) 0.00014 2.35328 115 H 15 pz Ryd( 2p) 0.00017 2.37131 116 H 16 S Val( 1S) 0.70114 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00017 2.37131 119 H 16 py Ryd( 2p) 0.00017 2.37131 120 H 16 pz Ryd( 2p) 0.00014 2.35328 121 P 17 S Cor( 1S) 2.00000 -76.49146 122 P 17 S Cor( 2S) 1.99865 -7.46650 123 P 17 S Val( 3S) 1.03675 -0.56877 124 P 17 S Ryd( 4S) 0.00204 0.50116 125 P 17 S Ryd( 5S) 0.00000 3.25281 126 P 17 px Cor( 2p) 1.99983 -4.96011 127 P 17 px Val( 3p) 0.75050 -0.24745 128 P 17 px Ryd( 4p) 0.00056 0.22892 129 P 17 py Cor( 2p) 1.99983 -4.96011 130 P 17 py Val( 3p) 0.75050 -0.24745 131 P 17 py Ryd( 4p) 0.00056 0.22892 132 P 17 pz Cor( 2p) 1.99983 -4.96011 133 P 17 pz Val( 3p) 0.75050 -0.24745 134 P 17 pz Ryd( 4p) 0.00056 0.22892 135 P 17 dxy Ryd( 3d) 0.01133 0.87848 136 P 17 dxz Ryd( 3d) 0.01133 0.87848 137 P 17 dyz Ryd( 3d) 0.01133 0.87848 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65139 139 P 17 dz2 Ryd( 3d) 0.00449 0.65139 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 -1.06017 1.99942 5.05193 0.00883 7.06017 H 2 0.29781 0.00000 0.70114 0.00105 0.70219 H 3 0.29781 0.00000 0.70114 0.00105 0.70219 H 4 0.29781 0.00000 0.70114 0.00105 0.70219 C 5 -1.06017 1.99942 5.05193 0.00883 7.06017 H 6 0.29781 0.00000 0.70114 0.00105 0.70219 H 7 0.29781 0.00000 0.70114 0.00105 0.70219 H 8 0.29781 0.00000 0.70114 0.00105 0.70219 C 9 -1.06017 1.99942 5.05193 0.00883 7.06017 H 10 0.29781 0.00000 0.70114 0.00105 0.70219 H 11 0.29781 0.00000 0.70114 0.00105 0.70219 H 12 0.29781 0.00000 0.70114 0.00105 0.70219 C 13 -1.06017 1.99942 5.05193 0.00883 7.06017 H 14 0.29781 0.00000 0.70114 0.00105 0.70219 H 15 0.29781 0.00000 0.70114 0.00105 0.70219 H 16 0.29781 0.00000 0.70114 0.00105 0.70219 P 17 1.66695 9.99814 3.28824 0.04667 13.33305 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09453 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90547 ( 99.8109% of 50) Natural Rydberg Basis 0.09453 ( 0.1891% 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 49.72312 0.27688 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 31.72731 ( 99.148% of 32) ================== ============================ Total Lewis 49.72312 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22655 ( 0.453% of 50) Rydberg non-Lewis 0.05034 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27688 ( 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 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 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 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 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 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0091 -0.4989 0.0091 -0.4989 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -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 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0091 0.4989 -0.0091 -0.4989 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 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -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 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -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 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0091 0.4989 -0.0091 0.4989 -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 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0091 -0.4989 0.0091 0.4989 -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( 61.17%)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 0.7817 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( 19.96%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2579 0.2579 0.2579 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.95( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.1674 -0.0990 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.0990 -0.1674 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1674 -0.0990 -0.0990 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.81( 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( 61.17%)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 0.7817 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( 19.96%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2579 -0.2579 -0.2579 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.95( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.1674 -0.0990 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.0990 -0.1674 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1674 0.0990 -0.0990 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.81( 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( 61.17%)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 0.7817 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( 19.96%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2579 -0.2579 0.2579 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.95( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1674 0.0990 0.0990 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.1674 0.0990 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.0990 0.1674 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.81( 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( 61.17%)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 0.7817 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( 19.96%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2579 0.2579 -0.2579 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.95( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1674 -0.0990 0.0990 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.1674 0.0990 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.81( 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.0990 0.1674 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.81( 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( 2.59%)d37.58( 97.41%) 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 -0.1212 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.58( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1212 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.58( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 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 0.1207 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 0.1207 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 0.1207 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 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 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0091 0.4989 -0.0091 0.4989 -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0091 -0.4989 0.0091 0.4989 -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 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0091 -0.4989 0.0091 -0.4989 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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 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 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0091 0.4989 -0.0091 -0.4989 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 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 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 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - 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 /132. BD*( 1) C 9 - H 10 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 /137. BD*( 1) C 13 - H 15 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 /135. BD*( 1) C 9 - 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 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 /133. BD*( 1) C 9 - H 11 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - 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 /128. BD*( 1) C 5 - H 6 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 /138. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 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 /130. BD*( 1) C 5 - H 8 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 -0.69150 139(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69150 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69150 135(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78617 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69150 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69150 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69150 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78617 127(g),135(g),139(g),125(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69150 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69150 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69150 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78617 127(g),131(g),139(g),126(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69150 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69150 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69150 135(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78617 127(g),131(g),135(g),124(v) 130(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 -76.49145 22. CR ( 2) P 17 1.99865 -7.46625 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96011 24. CR ( 4) P 17 1.99983 -4.96011 25. CR ( 5) P 17 1.99983 -4.96011 26. RY*( 1) C 1 0.00114 0.96586 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 0.83798 30. RY*( 5) C 1 0.00001 4.05543 31. RY*( 6) C 1 0.00001 2.03315 32. RY*( 7) C 1 0.00001 2.04859 33. RY*( 8) C 1 0.00001 2.05974 34. RY*( 9) C 1 0.00001 1.74789 35. RY*( 10) C 1 0.00001 1.74785 36. RY*( 1) H 2 0.00059 0.56877 37. RY*( 2) H 2 0.00007 2.06264 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81563 40. RY*( 1) H 3 0.00059 0.56877 41. RY*( 2) H 3 0.00007 2.06264 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81563 44. RY*( 1) H 4 0.00059 0.56877 45. RY*( 2) H 4 0.00007 2.06264 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81563 48. RY*( 1) C 5 0.00114 0.96586 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 0.83798 52. RY*( 5) C 5 0.00001 4.05543 53. RY*( 6) C 5 0.00001 2.03315 54. RY*( 7) C 5 0.00001 2.04859 55. RY*( 8) C 5 0.00001 2.05974 56. RY*( 9) C 5 0.00001 1.74789 57. RY*( 10) C 5 0.00001 1.74785 58. RY*( 1) H 6 0.00059 0.56877 59. RY*( 2) H 6 0.00007 2.06264 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81563 62. RY*( 1) H 7 0.00059 0.56877 63. RY*( 2) H 7 0.00007 2.06264 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81563 66. RY*( 1) H 8 0.00059 0.56877 67. RY*( 2) H 8 0.00007 2.06264 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81563 70. RY*( 1) C 9 0.00114 0.96586 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 0.83798 74. RY*( 5) C 9 0.00001 4.05543 75. RY*( 6) C 9 0.00001 2.03315 76. RY*( 7) C 9 0.00001 2.04859 77. RY*( 8) C 9 0.00001 2.05974 78. RY*( 9) C 9 0.00001 1.74789 79. RY*( 10) C 9 0.00001 1.74785 80. RY*( 1) H 10 0.00059 0.56877 81. RY*( 2) H 10 0.00007 2.06264 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81563 84. RY*( 1) H 11 0.00059 0.56877 85. RY*( 2) H 11 0.00007 2.06264 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81563 88. RY*( 1) H 12 0.00059 0.56877 89. RY*( 2) H 12 0.00007 2.06264 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81563 92. RY*( 1) C 13 0.00114 0.96586 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 0.83798 96. RY*( 5) C 13 0.00001 4.05543 97. RY*( 6) C 13 0.00001 2.03315 98. RY*( 7) C 13 0.00001 2.04859 99. RY*( 8) C 13 0.00001 2.05974 100. RY*( 9) C 13 0.00001 1.74789 101. RY*( 10) C 13 0.00001 1.74785 102. RY*( 1) H 14 0.00059 0.56877 103. RY*( 2) H 14 0.00007 2.06264 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81563 106. RY*( 1) H 15 0.00059 0.56877 107. RY*( 2) H 15 0.00007 2.06264 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81563 110. RY*( 1) H 16 0.00059 0.56877 111. RY*( 2) H 16 0.00007 2.06264 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81563 114. RY*( 1) P 17 0.00546 0.85519 115. RY*( 2) P 17 0.00546 0.85519 116. RY*( 3) P 17 0.00546 0.85519 117. RY*( 4) P 17 0.00449 0.65139 118. RY*( 5) P 17 0.00449 0.65139 119. RY*( 6) P 17 0.00204 0.50089 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25281 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03233 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03233 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03233 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03233 ------------------------------- Total Lewis 49.72312 ( 99.4462%) Valence non-Lewis 0.22655 ( 0.4531%) Rydberg non-Lewis 0.05034 ( 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 --- -0.0017 -0.0015 0.0009 50.3540 50.3540 50.3540 Low frequencies --- 186.2688 211.3255 211.3255 Diagonal vibrational polarizability: 3.5433001 3.5433001 3.5433001 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 -- 186.2688 211.2664 211.2664 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0206 0.0270 0.0270 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 0.00 0.01 -0.01 0.02 -0.01 2 1 0.20 0.00 -0.20 -0.29 0.00 0.29 0.04 0.04 -0.04 3 1 -0.20 0.20 0.00 0.27 -0.27 0.02 -0.05 0.06 -0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.27 -0.02 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 6 1 -0.20 0.00 -0.20 0.04 -0.04 0.04 0.30 0.00 0.30 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.02 -0.28 0.28 0.02 8 1 0.00 0.20 0.20 0.02 -0.06 -0.06 0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 0.01 10 1 0.00 0.20 -0.20 0.02 0.05 -0.05 0.02 0.28 -0.27 11 1 0.20 0.00 0.20 0.03 0.04 0.03 0.30 0.00 0.30 12 1 -0.20 -0.20 0.00 -0.01 -0.01 -0.02 -0.28 -0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.01 14 1 0.00 -0.20 -0.20 -0.02 -0.29 -0.29 -0.02 0.01 0.02 15 1 -0.20 0.00 0.20 -0.30 0.00 0.30 0.04 -0.04 -0.04 16 1 0.20 0.20 0.00 0.28 0.28 0.02 -0.05 -0.05 -0.02 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 -- 211.2664 226.7508 226.7508 Red. masses -- 1.0255 2.3526 2.3526 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.22 0.22 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.22 0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 10 1 0.03 -0.21 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 11 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 12 1 0.22 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 14 1 0.03 -0.20 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 15 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 16 1 0.21 0.20 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 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 -- 269.8663 269.8663 269.8663 Red. masses -- 2.4724 2.4724 2.4724 Frc consts -- 0.1061 0.1061 0.1061 IR Inten -- 1.8034 1.8034 1.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 -0.01 0.24 -0.01 0.10 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.15 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 0.00 -0.18 0.09 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.15 0.03 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.04 10 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.05 -0.14 0.04 11 1 0.01 0.25 0.00 -0.19 0.01 -0.18 0.09 -0.27 -0.10 12 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.15 0.03 13 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 14 1 0.19 0.06 0.20 -0.03 -0.14 -0.04 -0.31 0.14 0.04 15 1 0.00 0.26 0.00 0.10 -0.27 0.09 -0.18 -0.01 0.19 16 1 0.20 0.06 0.20 -0.03 -0.14 -0.04 -0.05 -0.14 0.31 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.4300 760.4755 760.4755 Red. masses -- 3.8950 3.6093 3.6093 Frc consts -- 0.8664 1.2298 1.2298 IR Inten -- 0.0000 4.3721 4.3721 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 0.04 -0.02 0.19 0.18 0.17 2 1 0.14 0.14 0.14 -0.15 -0.22 -0.15 0.17 0.18 0.20 3 1 0.14 0.14 0.14 0.13 0.01 0.10 0.21 0.22 0.23 4 1 0.14 0.14 0.14 0.10 0.01 0.13 0.14 0.15 0.17 5 6 -0.15 -0.15 0.15 -0.12 -0.06 0.08 0.01 0.00 -0.06 6 1 -0.14 -0.14 0.14 -0.15 -0.23 0.23 0.16 0.15 -0.05 7 1 -0.14 -0.14 0.14 -0.05 -0.17 0.12 -0.13 -0.11 0.19 8 1 -0.14 -0.14 0.14 0.09 0.01 -0.05 0.11 0.14 -0.02 9 6 0.15 -0.15 -0.15 0.08 -0.06 -0.13 -0.13 0.08 0.07 10 1 0.14 -0.14 -0.14 0.12 -0.17 -0.06 0.09 -0.04 -0.02 11 1 0.14 -0.14 -0.14 0.23 -0.23 -0.15 -0.09 0.16 0.19 12 1 0.14 -0.14 -0.14 -0.05 0.01 0.09 -0.13 0.22 0.21 13 6 -0.15 0.15 -0.15 0.18 -0.16 0.18 0.05 -0.10 0.04 14 1 -0.14 0.14 -0.14 0.14 -0.17 0.13 0.12 -0.04 0.16 15 1 -0.14 0.14 -0.14 0.23 -0.25 0.23 -0.08 0.13 -0.05 16 1 -0.14 0.14 -0.14 0.13 -0.17 0.14 0.21 -0.12 0.20 17 15 0.00 0.00 0.00 -0.07 0.15 -0.07 -0.07 -0.10 -0.13 13 14 15 T2 T1 T1 Frequencies -- 760.4755 830.5326 830.5326 Red. masses -- 3.6093 1.1718 1.1718 Frc consts -- 1.2298 0.4762 0.4762 IR Inten -- 4.3721 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.08 0.00 -0.04 0.04 0.04 -0.05 0.00 2 1 0.11 0.04 -0.02 0.19 0.21 0.08 0.13 0.27 0.22 3 1 -0.05 -0.11 -0.14 -0.19 -0.12 -0.24 -0.13 0.10 -0.03 4 1 0.22 0.20 0.13 0.03 0.12 -0.08 -0.24 -0.09 -0.22 5 6 0.15 0.18 -0.16 0.00 -0.05 -0.04 -0.04 0.04 0.00 6 1 0.11 0.07 -0.09 0.22 0.27 -0.13 -0.08 -0.21 0.19 7 1 0.21 0.14 -0.18 -0.22 -0.09 0.24 0.08 -0.12 0.03 8 1 0.25 0.20 -0.24 -0.03 0.09 0.13 0.24 0.12 -0.19 9 6 0.11 -0.16 -0.13 0.00 0.05 -0.04 -0.04 -0.04 0.00 10 1 0.24 -0.18 -0.24 -0.03 -0.09 0.13 0.24 -0.12 -0.19 11 1 0.05 0.01 -0.03 0.22 -0.27 -0.13 -0.08 0.21 0.19 12 1 0.21 -0.12 -0.17 -0.22 0.09 0.24 0.08 0.12 0.03 13 6 -0.02 -0.02 0.05 0.00 0.04 0.04 0.04 0.05 0.00 14 1 0.22 -0.17 0.13 0.03 -0.12 -0.08 -0.24 0.09 -0.22 15 1 0.05 0.03 -0.08 0.19 -0.21 0.08 0.13 -0.27 0.22 16 1 -0.05 0.14 -0.14 -0.19 0.12 -0.24 -0.13 -0.09 -0.03 17 15 -0.15 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.5326 977.1028 977.1028 Red. masses -- 1.1718 1.2966 1.2966 Frc consts -- 0.4762 0.7293 0.7293 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.06 0.00 -0.06 -0.03 0.07 -0.03 2 1 -0.11 0.00 0.11 -0.10 0.00 0.10 -0.19 -0.26 -0.19 3 1 0.11 0.21 0.24 0.12 0.22 0.23 0.18 0.01 0.13 4 1 -0.24 -0.21 -0.11 -0.23 -0.22 -0.11 0.13 0.01 0.18 5 6 0.04 0.00 0.04 -0.06 0.00 -0.06 0.03 -0.07 -0.03 6 1 -0.11 0.00 -0.11 0.10 0.00 0.10 0.19 0.26 -0.19 7 1 0.11 0.21 -0.24 -0.12 -0.22 0.23 -0.18 -0.01 0.13 8 1 -0.24 -0.21 0.11 0.23 0.22 -0.11 -0.13 -0.01 0.18 9 6 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.03 -0.07 0.03 10 1 0.24 -0.21 -0.11 -0.23 0.22 0.11 0.13 -0.01 -0.18 11 1 0.11 0.00 0.11 -0.10 0.00 -0.10 -0.19 0.26 0.19 12 1 -0.11 0.21 0.24 0.12 -0.22 -0.23 0.18 -0.01 -0.13 13 6 -0.04 0.00 0.04 -0.06 0.00 0.06 0.03 0.07 0.03 14 1 0.24 -0.21 0.11 0.23 -0.22 0.11 -0.13 0.01 -0.18 15 1 0.11 0.00 -0.11 0.10 0.00 -0.10 0.19 -0.26 0.19 16 1 -0.11 0.21 -0.24 -0.12 0.22 -0.23 -0.18 0.01 -0.13 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 -- 1013.3411 1013.3411 1013.3411 Red. masses -- 1.5965 1.5965 1.5965 Frc consts -- 0.9659 0.9659 0.9659 IR Inten -- 77.5635 77.5635 77.5635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.03 0.04 -0.02 0.03 2 1 0.14 0.00 -0.14 -0.19 -0.26 -0.19 0.12 0.17 0.13 3 1 -0.12 -0.27 -0.26 0.23 0.01 0.16 -0.07 0.03 -0.03 4 1 0.27 0.27 0.13 0.15 0.00 0.22 -0.04 0.03 -0.08 5 6 -0.04 0.03 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.16 -0.21 0.16 -0.14 -0.22 0.19 -0.17 -0.04 -0.11 7 1 0.12 -0.03 -0.06 0.18 -0.03 -0.10 0.16 0.26 -0.29 8 1 0.06 -0.03 -0.12 0.19 0.05 -0.22 -0.24 -0.26 0.09 9 6 -0.04 -0.03 0.04 0.01 0.08 -0.04 0.08 0.01 0.07 10 1 0.05 0.03 -0.11 -0.10 -0.04 0.19 -0.29 0.26 0.16 11 1 -0.15 0.20 0.15 0.19 -0.23 -0.14 -0.11 -0.04 -0.17 12 1 0.11 0.03 -0.06 -0.23 0.05 0.19 0.09 -0.26 -0.24 13 6 -0.07 0.00 0.07 0.02 0.07 0.01 0.04 0.04 0.04 14 1 0.26 -0.27 0.12 -0.14 0.02 -0.19 -0.09 -0.02 -0.15 15 1 0.15 -0.01 -0.14 0.14 -0.19 0.14 0.18 -0.24 0.18 16 1 -0.13 0.27 -0.27 -0.19 0.01 -0.13 -0.14 -0.03 -0.08 17 15 0.07 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.02 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1364.3895 1364.3895 1364.3895 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3191 1.3191 1.3191 IR Inten -- 21.0795 21.0795 21.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.05 -0.05 -0.06 0.03 0.04 0.03 2 1 0.07 0.13 0.04 0.14 0.35 0.16 -0.09 -0.20 -0.09 3 1 0.06 0.04 0.13 0.16 0.15 0.35 -0.07 -0.10 -0.21 4 1 0.12 0.06 0.05 0.35 0.14 0.16 -0.21 -0.10 -0.07 5 6 -0.05 -0.05 0.05 0.01 0.01 -0.02 0.04 0.04 -0.04 6 1 0.15 0.33 -0.13 -0.02 -0.10 0.06 -0.11 -0.25 0.11 7 1 0.15 0.13 -0.32 -0.04 -0.05 0.09 -0.10 -0.12 0.25 8 1 0.32 0.14 -0.15 -0.10 -0.03 0.05 -0.25 -0.12 0.10 9 6 -0.05 0.05 0.05 0.02 -0.02 -0.03 -0.04 0.04 0.03 10 1 0.32 -0.13 -0.15 -0.15 0.05 0.07 0.23 -0.11 -0.09 11 1 0.14 -0.32 -0.13 -0.05 0.15 0.08 0.10 -0.23 -0.10 12 1 0.15 -0.13 -0.32 -0.06 0.07 0.15 0.09 -0.11 -0.23 13 6 -0.02 0.02 -0.02 -0.05 0.04 -0.05 -0.04 0.05 -0.04 14 1 0.12 -0.06 0.05 0.29 -0.11 0.14 0.28 -0.13 0.11 15 1 0.07 -0.12 0.03 0.12 -0.30 0.13 0.12 -0.28 0.12 16 1 0.06 -0.04 0.12 0.14 -0.12 0.29 0.11 -0.13 0.28 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 -- 1386.3840 1456.6228 1456.6228 Red. masses -- 1.1859 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 -0.01 0.03 -0.02 -0.02 0.01 0.01 2 1 -0.11 -0.24 -0.11 0.01 0.19 0.13 0.20 0.07 -0.15 3 1 -0.11 -0.11 -0.24 0.18 -0.27 -0.13 0.20 -0.16 0.06 4 1 -0.24 -0.11 -0.11 -0.06 -0.31 0.26 -0.13 -0.06 -0.04 5 6 -0.04 -0.04 0.04 0.01 0.01 0.02 0.02 -0.03 -0.01 6 1 0.11 0.24 -0.11 -0.14 0.07 -0.20 -0.13 -0.19 0.01 7 1 0.11 0.11 -0.24 -0.04 -0.06 0.13 -0.26 0.31 -0.06 8 1 0.24 0.11 -0.11 0.06 -0.15 -0.20 0.13 0.27 0.18 9 6 0.04 -0.04 -0.04 0.01 -0.01 0.02 0.02 0.03 -0.01 10 1 -0.24 0.11 0.11 0.06 0.15 -0.20 0.13 -0.27 0.17 11 1 -0.11 0.24 0.11 -0.14 -0.07 -0.20 -0.14 0.19 0.01 12 1 -0.11 0.11 0.24 -0.04 0.06 0.13 -0.26 -0.31 -0.06 13 6 -0.04 0.04 -0.04 -0.01 -0.03 -0.02 -0.02 -0.01 0.01 14 1 0.24 -0.11 0.11 -0.06 0.31 0.26 -0.13 0.06 -0.04 15 1 0.11 -0.24 0.11 0.01 -0.19 0.13 0.19 -0.07 -0.14 16 1 0.11 -0.11 0.24 0.18 0.27 -0.13 0.20 0.15 0.06 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 -- 1456.6228 1463.5843 1463.5843 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 0.00 0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 2 1 0.25 0.00 -0.25 0.25 0.00 -0.25 -0.07 -0.17 -0.07 3 1 0.18 -0.07 0.14 0.18 -0.07 0.15 -0.19 0.25 0.08 4 1 -0.14 0.07 -0.18 -0.14 0.07 -0.19 0.08 0.25 -0.19 5 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.02 0.01 6 1 0.26 0.00 0.26 -0.25 0.00 -0.25 0.07 0.17 -0.07 7 1 0.19 -0.08 -0.14 -0.18 0.07 0.15 0.19 -0.25 0.08 8 1 -0.14 0.07 0.18 0.14 -0.07 -0.19 -0.08 -0.25 -0.19 9 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 10 1 0.14 0.08 -0.18 -0.14 -0.07 0.19 0.08 -0.25 0.19 11 1 -0.25 0.00 -0.26 0.25 0.00 0.25 -0.07 0.17 0.07 12 1 -0.18 -0.07 0.14 0.18 0.07 -0.15 -0.19 -0.25 -0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 14 1 0.14 0.07 0.18 0.14 0.07 0.19 -0.08 0.25 0.19 15 1 -0.26 0.00 0.26 -0.25 0.00 0.25 0.07 -0.17 0.07 16 1 -0.18 -0.08 -0.14 -0.18 -0.07 -0.15 0.19 0.25 -0.08 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 -- 1481.8203 1481.8203 1481.8203 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3464 1.3464 1.3464 IR Inten -- 25.4639 25.4639 25.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.01 2 1 -0.30 0.01 0.31 0.07 0.11 0.02 -0.07 -0.18 -0.08 3 1 -0.22 0.07 -0.19 0.15 -0.20 -0.06 -0.18 0.24 0.08 4 1 0.18 -0.09 0.24 -0.09 -0.18 0.11 0.07 0.25 -0.19 5 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 -0.02 -0.11 0.07 0.31 0.01 0.30 -0.07 -0.18 0.08 7 1 -0.11 0.18 -0.09 0.24 -0.10 -0.18 -0.18 0.25 -0.08 8 1 0.06 0.19 0.14 -0.19 0.06 0.21 0.07 0.25 0.19 9 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.01 10 1 0.06 -0.19 0.14 -0.19 -0.07 0.22 -0.08 0.25 -0.18 11 1 -0.02 0.11 0.07 0.31 -0.01 0.30 0.08 -0.18 -0.07 12 1 -0.10 -0.18 -0.09 0.23 0.09 -0.18 0.19 0.25 0.07 13 6 0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 14 1 0.18 0.10 0.24 -0.09 0.17 0.10 -0.08 0.25 0.19 15 1 -0.30 -0.01 0.31 0.07 -0.10 0.02 0.08 -0.18 0.07 16 1 -0.22 -0.06 -0.19 0.14 0.19 -0.06 0.19 0.25 -0.08 17 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.5701 3064.5701 3064.5701 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7161 5.7161 5.7161 IR Inten -- 4.8588 4.8588 4.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 2 1 -0.17 0.17 -0.17 -0.02 0.02 -0.02 0.23 -0.24 0.23 3 1 -0.17 -0.17 0.17 -0.02 -0.02 0.02 0.23 0.23 -0.24 4 1 0.17 -0.17 -0.16 0.02 -0.02 -0.02 -0.24 0.23 0.23 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.15 0.15 0.15 -0.24 0.25 0.24 -0.01 0.01 0.01 7 1 -0.14 -0.15 -0.15 -0.25 -0.25 -0.25 -0.01 -0.01 -0.01 8 1 0.15 -0.15 0.14 0.25 -0.25 0.25 0.00 0.00 0.00 9 6 -0.02 0.01 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.19 -0.18 -0.18 0.23 0.22 0.22 0.00 0.00 0.00 11 1 0.19 0.19 -0.19 -0.22 -0.22 0.22 0.00 0.00 0.00 12 1 0.18 -0.18 0.19 -0.22 0.22 -0.23 -0.01 0.01 -0.01 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.17 -0.16 0.16 0.00 0.00 0.00 -0.24 -0.24 0.24 15 1 0.17 0.17 0.17 0.01 0.01 0.01 0.23 0.24 0.23 16 1 0.16 -0.16 -0.16 0.01 -0.01 -0.01 0.24 -0.24 -0.24 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 -- 3066.2871 3158.5442 3158.5442 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7239 6.5002 6.5002 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 0.00 -0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 0.01 0.00 -0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 -0.01 0.00 -0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 9 6 0.01 -0.01 -0.01 0.03 0.00 0.03 -0.02 -0.04 0.02 10 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 11 1 -0.17 -0.17 0.17 0.01 0.00 0.01 0.24 0.23 -0.24 12 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 13 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.02 0.04 0.02 14 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 15 1 0.17 0.17 0.17 -0.01 0.00 0.01 -0.24 -0.23 -0.24 16 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 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 -- 3159.0800 3159.0800 3159.0800 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4904 6.4904 6.4904 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 -0.02 0.05 -0.03 0.03 0.00 -0.03 2 1 -0.06 0.06 -0.07 0.28 -0.28 0.28 0.01 0.00 0.00 3 1 -0.11 -0.11 0.11 -0.18 -0.17 0.17 -0.20 -0.21 0.20 4 1 -0.17 0.17 0.17 0.11 -0.10 -0.12 -0.20 0.21 0.20 5 6 -0.03 0.05 0.02 0.02 0.01 0.03 0.03 0.00 0.03 6 1 0.28 -0.28 -0.28 0.07 -0.06 -0.06 0.01 0.00 0.01 7 1 -0.12 -0.10 -0.11 -0.17 -0.17 -0.17 -0.20 -0.21 -0.20 8 1 0.17 -0.17 0.18 -0.11 0.11 -0.11 -0.20 0.21 -0.20 9 6 -0.03 -0.05 0.02 0.02 -0.01 0.03 -0.03 0.00 -0.03 10 1 0.17 0.17 0.18 -0.11 -0.11 -0.11 0.20 0.21 0.20 11 1 0.28 0.28 -0.28 0.07 0.06 -0.06 -0.01 0.00 -0.01 12 1 -0.12 0.10 -0.11 -0.17 0.17 -0.17 0.20 -0.21 0.20 13 6 0.03 0.01 -0.02 -0.02 -0.05 -0.03 -0.03 0.00 0.03 14 1 -0.17 -0.17 0.17 0.11 0.10 -0.12 0.20 0.21 -0.20 15 1 -0.06 -0.06 -0.07 0.28 0.28 0.28 0.00 0.00 0.01 16 1 -0.11 0.11 0.11 -0.18 0.17 0.17 0.20 -0.21 -0.20 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 -- 3160.7412 3160.7412 3160.7412 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5024 6.5024 6.5024 IR Inten -- 3.7202 3.7202 3.7202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.04 0.01 0.03 -0.02 0.04 -0.02 2 1 0.16 -0.15 0.15 0.06 -0.07 0.08 0.23 -0.23 0.23 3 1 -0.19 -0.18 0.18 0.19 0.20 -0.19 -0.12 -0.11 0.11 4 1 -0.04 0.04 0.03 0.25 -0.26 -0.26 0.12 -0.12 -0.13 5 6 -0.03 -0.01 -0.04 -0.03 0.02 -0.01 -0.02 0.04 0.02 6 1 -0.08 0.07 0.07 0.14 -0.14 -0.15 0.24 -0.23 -0.24 7 1 0.26 0.26 0.25 0.04 0.05 0.04 -0.13 -0.12 -0.12 8 1 0.18 -0.19 0.19 0.18 -0.18 0.18 0.12 -0.12 0.13 9 6 -0.03 0.01 -0.04 -0.03 -0.03 -0.01 0.02 0.04 -0.02 10 1 0.18 0.19 0.18 0.18 0.19 0.19 -0.11 -0.11 -0.12 11 1 -0.08 -0.08 0.07 0.15 0.15 -0.16 -0.23 -0.22 0.23 12 1 0.26 -0.26 0.26 0.03 -0.04 0.04 0.12 -0.11 0.12 13 6 0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.02 0.04 0.02 14 1 -0.04 -0.05 0.04 0.26 0.26 -0.26 -0.11 -0.11 0.12 15 1 0.15 0.15 0.15 0.08 0.08 0.09 -0.23 -0.23 -0.23 16 1 -0.18 0.18 0.18 0.18 -0.19 -0.18 0.13 -0.12 -0.12 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 -- 545.31721 545.31721 545.31721 X 0.49614 0.00000 0.86824 Y 0.86824 0.00000 -0.49614 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): 3.30953 3.30953 3.30953 Zero-point vibrational energy 402085.5 (Joules/Mol) 96.10075 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.00 303.96 303.96 303.96 326.24 (Kelvin) 326.24 388.28 388.28 388.28 884.03 1094.15 1094.15 1094.15 1194.95 1194.95 1194.95 1405.83 1405.83 1457.97 1457.97 1457.97 1963.05 1963.05 1963.05 1994.69 2095.75 2095.75 2095.75 2105.77 2105.77 2132.01 2132.01 2132.01 4409.23 4409.23 4409.23 4411.70 4544.43 4544.43 4545.21 4545.21 4545.21 4547.60 4547.60 4547.60 Zero-point correction= 0.153146 (Hartree/Particle) Thermal correction to Energy= 0.161507 Thermal correction to Enthalpy= 0.162451 Thermal correction to Gibbs Free Energy= 0.124244 Sum of electronic and zero-point Energies= -500.674027 Sum of electronic and thermal Energies= -500.665666 Sum of electronic and thermal Enthalpies= -500.664722 Sum of electronic and thermal Free Energies= -500.702929 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.347 30.074 80.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.570 24.113 19.327 Vibration 1 0.632 1.859 2.265 Vibration 2 0.643 1.824 2.033 Vibration 3 0.643 1.824 2.033 Vibration 4 0.643 1.824 2.033 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 0.425 Q Log10(Q) Ln(Q) Total Bot 0.710979D-57 -57.148143 -131.588462 Total V=0 0.196838D+14 13.294110 30.610819 Vib (Bot) 0.173267D-68 -68.761284 -158.328706 Vib (Bot) 1 0.107592D+01 0.031778 0.073172 Vib (Bot) 2 0.939644D+00 -0.027037 -0.062254 Vib (Bot) 3 0.939644D+00 -0.027037 -0.062254 Vib (Bot) 4 0.939644D+00 -0.027037 -0.062254 Vib (Bot) 5 0.869839D+00 -0.060561 -0.139447 Vib (Bot) 6 0.869839D+00 -0.060561 -0.139447 Vib (Bot) 7 0.716187D+00 -0.144974 -0.333814 Vib (Bot) 8 0.716187D+00 -0.144974 -0.333814 Vib (Bot) 9 0.716187D+00 -0.144974 -0.333814 Vib (Bot) 10 0.239408D+00 -0.620861 -1.429585 Vib (V=0) 0.479700D+02 1.680969 3.870575 Vib (V=0) 1 0.168642D+01 0.226966 0.522608 Vib (V=0) 2 0.156439D+01 0.194346 0.447497 Vib (V=0) 3 0.156439D+01 0.194346 0.447497 Vib (V=0) 4 0.156439D+01 0.194346 0.447497 Vib (V=0) 5 0.150330D+01 0.177047 0.407666 Vib (V=0) 6 0.150330D+01 0.177047 0.407666 Vib (V=0) 7 0.137346D+01 0.137814 0.317330 Vib (V=0) 8 0.137346D+01 0.137814 0.317330 Vib (V=0) 9 0.137346D+01 0.137814 0.317330 Vib (V=0) 10 0.105436D+01 0.022989 0.052935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120127D+05 4.079639 9.393716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149313 0.000149313 0.000149313 2 1 -0.000026738 -0.000078099 -0.000026738 3 1 -0.000026738 -0.000026738 -0.000078099 4 1 -0.000078099 -0.000026738 -0.000026738 5 6 -0.000149313 -0.000149313 0.000149313 6 1 0.000026738 0.000078099 -0.000026738 7 1 0.000026738 0.000026738 -0.000078099 8 1 0.000078099 0.000026738 -0.000026738 9 6 0.000149313 -0.000149313 -0.000149313 10 1 -0.000078099 0.000026738 0.000026738 11 1 -0.000026738 0.000078099 0.000026738 12 1 -0.000026738 0.000026738 0.000078099 13 6 -0.000149313 0.000149313 -0.000149313 14 1 0.000078099 -0.000026738 0.000026738 15 1 0.000026738 -0.000078099 0.000026738 16 1 0.000026738 -0.000026738 0.000078099 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149313 RMS 0.000083770 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 DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 51 NE2= 15760623 trying DSYEV. Eigenvalues --- 0.00132 0.00177 0.00177 0.00177 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 0.11139 Eigenvalues --- 0.11139 0.16043 0.16043 0.16043 0.20352 Eigenvalues --- 0.35929 0.35929 0.35929 0.56704 0.65116 Eigenvalues --- 0.65116 0.65116 0.72817 0.72817 0.72817 Eigenvalues --- 0.83687 0.83687 0.83687 0.86609 0.86609 Angle between quadratic step and forces= 45.64 degrees. ClnCor: largest displacement from symmetrization is 3.42D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 Y1 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 Z1 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 X2 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Y2 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 Z2 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 X3 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Y3 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Z3 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 X4 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 Y4 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Z4 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 X5 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 Y5 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 Z5 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 X6 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Y6 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 Z6 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 X7 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Y7 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Z7 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 X8 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 Y8 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Z8 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 X9 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 Y9 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 Z9 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 X10 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 Y10 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Z10 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 X11 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Y11 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 Z11 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 X12 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Y12 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Z12 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 X13 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 Y13 1.98163 0.00015 0.00000 0.00026 0.00026 1.98189 Z13 -1.98163 -0.00015 0.00000 -0.00026 -0.00026 -1.98189 X14 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 Y14 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Z14 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 X15 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Y15 0.80187 -0.00008 0.00000 -0.00093 -0.00093 0.80094 Z15 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 X16 -3.18089 0.00003 0.00000 0.00032 0.00032 -3.18056 Y16 3.18089 -0.00003 0.00000 -0.00032 -0.00032 3.18056 Z16 -0.80187 0.00008 0.00000 0.00093 0.00093 -0.80094 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 0.000149 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-7.780930D-07 Optimization completed. -- Stationary point found. 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:10:53 2019.