Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12196. 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\hjc3917\WORK\Chemistry\Year 2\Inorganic_Labs\HJC_PCH34 _SYM_OPT_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq rb3lyp/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=-5,116=1,140=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]+ freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04859 1.04859 1.04859 H 1.68305 1.68305 0.42389 H 0.42389 1.68305 1.68305 H 1.68305 0.42389 1.68305 C -1.04859 -1.04859 1.04859 H -1.68305 -0.42389 1.68305 H -1.68305 -1.68305 0.42389 H -0.42389 -1.68305 1.68305 C 1.04859 -1.04859 -1.04859 H 0.42389 -1.68305 -1.68305 H 1.68305 -0.42389 -1.68305 H 1.68305 -1.68305 -0.42389 P 0. 0. 0. C -1.04859 1.04859 -1.04859 H -1.68305 1.68305 -0.42389 H -0.42389 1.68305 -1.68305 H -1.68305 0.42389 -1.68305 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 1.048594 1.048594 1.048594 2 1 0 1.683047 1.683047 0.423892 3 1 0 0.423892 1.683047 1.683047 4 1 0 1.683047 0.423892 1.683047 5 6 0 -1.048594 -1.048594 1.048594 6 1 0 -1.683047 -0.423892 1.683047 7 1 0 -1.683047 -1.683047 0.423892 8 1 0 -0.423892 -1.683047 1.683047 9 6 0 1.048594 -1.048594 -1.048594 10 1 0 0.423892 -1.683047 -1.683047 11 1 0 1.683047 -0.423892 -1.683047 12 1 0 1.683047 -1.683047 -0.423892 13 15 0 0.000000 0.000000 0.000000 14 6 0 -1.048594 1.048594 -1.048594 15 1 0 -1.683047 1.683047 -0.423892 16 1 0 -0.423892 1.683047 -1.683047 17 1 0 -1.683047 0.423892 -1.683047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093304 0.000000 3 H 1.093304 1.780714 0.000000 4 H 1.093304 1.780714 1.780714 0.000000 5 C 2.965872 3.913308 3.167429 3.167429 0.000000 6 H 3.167429 4.165964 2.979662 3.471214 1.093304 7 H 3.913308 4.760376 4.165964 4.165964 1.093304 8 H 3.167429 4.165964 3.471214 2.979662 1.093304 9 C 2.965872 3.167429 3.913308 3.167429 2.965872 10 H 3.913308 4.165964 4.760376 4.165964 3.167429 11 H 3.167429 2.979662 4.165964 3.471214 3.913308 12 H 3.167429 3.471214 4.165964 2.979662 3.167429 13 P 1.816218 2.417639 2.417639 2.417639 1.816218 14 C 2.965872 3.167429 3.167429 3.913308 2.965872 15 H 3.167429 3.471214 2.979662 4.165964 3.167429 16 H 3.167429 2.979662 3.471214 4.165964 3.913308 17 H 3.913308 4.165964 4.165964 4.760376 3.167429 6 7 8 9 10 6 H 0.000000 7 H 1.780714 0.000000 8 H 1.780714 1.780714 0.000000 9 C 3.913308 3.167429 3.167429 0.000000 10 H 4.165964 2.979662 3.471214 1.093304 0.000000 11 H 4.760376 4.165964 4.165964 1.093304 1.780714 12 H 4.165964 3.471214 2.979662 1.093304 1.780714 13 P 2.417639 2.417639 2.417639 1.816218 2.417639 14 C 3.167429 3.167429 3.913308 2.965872 3.167429 15 H 2.979662 3.471214 4.165964 3.913308 4.165964 16 H 4.165964 4.165964 4.760376 3.167429 3.471214 17 H 3.471214 2.979662 4.165964 3.167429 2.979662 11 12 13 14 15 11 H 0.000000 12 H 1.780714 0.000000 13 P 2.417639 2.417639 0.000000 14 C 3.167429 3.913308 1.816218 0.000000 15 H 4.165964 4.760376 2.417639 1.093304 0.000000 16 H 2.979662 4.165964 2.417639 1.093304 1.780714 17 H 3.471214 4.165964 2.417639 1.093304 1.780714 16 17 16 H 0.000000 17 H 1.780714 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 1.048594 1.048594 1.048594 2 1 0 1.683047 1.683047 0.423892 3 1 0 0.423892 1.683047 1.683047 4 1 0 1.683047 0.423892 1.683047 5 6 0 -1.048594 -1.048594 1.048594 6 1 0 -1.683047 -0.423892 1.683047 7 1 0 -1.683047 -1.683047 0.423892 8 1 0 -0.423892 -1.683047 1.683047 9 6 0 1.048594 -1.048594 -1.048594 10 1 0 0.423892 -1.683047 -1.683047 11 1 0 1.683047 -0.423892 -1.683047 12 1 0 1.683047 -1.683047 -0.423892 13 15 0 0.000000 0.000000 0.000000 14 6 0 -1.048594 1.048594 -1.048594 15 1 0 -1.683047 1.683047 -0.423892 16 1 0 -0.423892 1.683047 -1.683047 17 1 0 -1.683047 0.423892 -1.683047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3100002 3.3100002 3.3100002 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 262.7136513991 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) = -500.827173399 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 0.10554396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.22D-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 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.95D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34269 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80814 -4.96968 -4.96968 -4.96968 -0.99286 Alpha occ. eigenvalues -- -0.89090 -0.89090 -0.89090 -0.73288 -0.63384 Alpha occ. eigenvalues -- -0.63384 -0.63384 -0.60237 -0.60237 -0.57885 Alpha occ. eigenvalues -- -0.57885 -0.57885 -0.53923 -0.53923 -0.53923 Alpha virt. eigenvalues -- -0.10998 -0.10998 -0.10998 -0.10168 -0.05085 Alpha virt. eigenvalues -- -0.04123 -0.04123 -0.03837 -0.03837 -0.03837 Alpha virt. eigenvalues -- 0.00632 0.00632 0.00632 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19735 0.19735 0.19735 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29685 0.43562 0.43562 0.43562 Alpha virt. eigenvalues -- 0.46712 0.46712 0.46712 0.47382 0.56961 Alpha virt. eigenvalues -- 0.56961 0.57694 0.57694 0.57694 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71089 0.71623 0.71623 0.71623 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81632 0.81632 0.81632 1.09594 Alpha virt. eigenvalues -- 1.09594 1.09594 1.22833 1.22833 1.22833 Alpha virt. eigenvalues -- 1.23812 1.30750 1.30750 1.50610 1.50610 Alpha virt. eigenvalues -- 1.50610 1.75138 1.85207 1.85207 1.85207 Alpha virt. eigenvalues -- 1.85306 1.87384 1.87384 1.87959 1.87959 Alpha virt. eigenvalues -- 1.87959 1.93241 1.93241 1.93241 1.96572 Alpha virt. eigenvalues -- 1.96572 1.96572 2.14721 2.14721 2.14721 Alpha virt. eigenvalues -- 2.19173 2.19173 2.19173 2.19474 2.19474 Alpha virt. eigenvalues -- 2.41878 2.47421 2.47421 2.47421 2.61139 Alpha virt. eigenvalues -- 2.61139 2.65369 2.65369 2.65369 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95838 3.00673 3.00673 Alpha virt. eigenvalues -- 3.00673 3.22441 3.22441 3.22441 3.24320 Alpha virt. eigenvalues -- 3.24320 3.25127 3.25127 3.25127 3.35001 Alpha virt. eigenvalues -- 4.26257 4.27358 4.27358 4.27358 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34269 -10.37615 -10.37615 -10.37615 -10.37614 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 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 20 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 24 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 25 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 29 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 30 3PZ 0.00003 0.00001 0.00006 0.00009 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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0.00026 133 3PY 0.00000 0.00000 0.00028 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00005 0.00004 0.00000 0.20912 136 2S -0.00883 0.00013 0.00008 0.00000 0.08934 137 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00026 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68072 3 2PX 0.71156 4 2PY 0.71156 5 2PZ 0.71156 6 3S 0.69072 7 3PX 0.34129 8 3PY 0.34129 9 3PZ 0.34129 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51538 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51538 22 2S 0.27859 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51538 27 2S 0.27859 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68072 33 2PX 0.71156 34 2PY 0.71156 35 2PZ 0.71156 36 3S 0.69072 37 3PX 0.34129 38 3PY 0.34129 39 3PZ 0.34129 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68072 63 2PX 0.71156 64 2PY 0.71156 65 2PZ 0.71156 66 3S 0.69072 67 3PX 0.34129 68 3PY 0.34129 69 3PZ 0.34129 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 0.51538 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 P 1S 1.99855 92 2S 1.98950 93 2PX 1.98891 94 2PY 1.98891 95 2PZ 1.98891 96 3S 1.21028 97 3PX 0.79634 98 3PY 0.79634 99 3PZ 0.79634 100 4S 0.15016 101 4PX 0.13240 102 4PY 0.13240 103 4PZ 0.13240 104 5XX 0.00067 105 5YY 0.00067 106 5ZZ 0.00067 107 5XY 0.05766 108 5XZ 0.05766 109 5YZ 0.05766 110 14 C 1S 1.99197 111 2S 0.68072 112 2PX 0.71156 113 2PY 0.71156 114 2PZ 0.71156 115 3S 0.69072 116 3PX 0.34129 117 3PY 0.34129 118 3PZ 0.34129 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51538 126 2S 0.27859 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51538 131 2S 0.27859 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51538 136 2S 0.27859 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135382 0.377531 0.377531 0.377531 -0.032288 -0.001800 2 H 0.377531 0.484064 -0.016328 -0.016328 0.001672 0.000006 3 H 0.377531 -0.016328 0.484064 -0.016328 -0.001800 0.000788 4 H 0.377531 -0.016328 -0.016328 0.484064 -0.001800 -0.000138 5 C -0.032288 0.001672 -0.001800 -0.001800 5.135382 0.377531 6 H -0.001800 0.000006 0.000788 -0.000138 0.377531 0.484064 7 H 0.001672 -0.000029 0.000006 0.000006 0.377531 -0.016328 8 H -0.001800 0.000006 -0.000138 0.000788 0.377531 -0.016328 9 C -0.032288 -0.001800 0.001672 -0.001800 -0.032288 0.001672 10 H 0.001672 0.000006 -0.000029 0.000006 -0.001800 0.000006 11 H -0.001800 0.000788 0.000006 -0.000138 0.001672 -0.000029 12 H -0.001800 -0.000138 0.000006 0.000788 -0.001800 0.000006 13 P 0.345175 -0.021508 -0.021508 -0.021508 0.345175 -0.021508 14 C -0.032288 -0.001800 -0.001800 0.001672 -0.032288 -0.001800 15 H -0.001800 -0.000138 0.000788 0.000006 -0.001800 0.000788 16 H -0.001800 0.000788 -0.000138 0.000006 0.001672 0.000006 17 H 0.001672 0.000006 0.000006 -0.000029 -0.001800 -0.000138 7 8 9 10 11 12 1 C 0.001672 -0.001800 -0.032288 0.001672 -0.001800 -0.001800 2 H -0.000029 0.000006 -0.001800 0.000006 0.000788 -0.000138 3 H 0.000006 -0.000138 0.001672 -0.000029 0.000006 0.000006 4 H 0.000006 0.000788 -0.001800 0.000006 -0.000138 0.000788 5 C 0.377531 0.377531 -0.032288 -0.001800 0.001672 -0.001800 6 H -0.016328 -0.016328 0.001672 0.000006 -0.000029 0.000006 7 H 0.484064 -0.016328 -0.001800 0.000788 0.000006 -0.000138 8 H -0.016328 0.484064 -0.001800 -0.000138 0.000006 0.000788 9 C -0.001800 -0.001800 5.135382 0.377531 0.377531 0.377531 10 H 0.000788 -0.000138 0.377531 0.484064 -0.016328 -0.016328 11 H 0.000006 0.000006 0.377531 -0.016328 0.484064 -0.016328 12 H -0.000138 0.000788 0.377531 -0.016328 -0.016328 0.484064 13 P -0.021508 -0.021508 0.345175 -0.021508 -0.021508 -0.021508 14 C -0.001800 0.001672 -0.032288 -0.001800 -0.001800 0.001672 15 H -0.000138 0.000006 0.001672 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001800 -0.000138 0.000788 0.000006 17 H 0.000788 0.000006 -0.001800 0.000788 -0.000138 0.000006 13 14 15 16 17 1 C 0.345175 -0.032288 -0.001800 -0.001800 0.001672 2 H -0.021508 -0.001800 -0.000138 0.000788 0.000006 3 H -0.021508 -0.001800 0.000788 -0.000138 0.000006 4 H -0.021508 0.001672 0.000006 0.000006 -0.000029 5 C 0.345175 -0.032288 -0.001800 0.001672 -0.001800 6 H -0.021508 -0.001800 0.000788 0.000006 -0.000138 7 H -0.021508 -0.001800 -0.000138 0.000006 0.000788 8 H -0.021508 0.001672 0.000006 -0.000029 0.000006 9 C 0.345175 -0.032288 0.001672 -0.001800 -0.001800 10 H -0.021508 -0.001800 0.000006 -0.000138 0.000788 11 H -0.021508 -0.001800 0.000006 0.000788 -0.000138 12 H -0.021508 0.001672 -0.000029 0.000006 0.000006 13 P 13.153828 0.345175 -0.021508 -0.021508 -0.021508 14 C 0.345175 5.135382 0.377531 0.377531 0.377531 15 H -0.021508 0.377531 0.484064 -0.016328 -0.016328 16 H -0.021508 0.377531 -0.016328 0.484064 -0.016328 17 H -0.021508 0.377531 -0.016328 -0.016328 0.484064 Mulliken charges: 1 1 C -0.510499 2 H 0.193202 3 H 0.193202 4 H 0.193202 5 C -0.510499 6 H 0.193202 7 H 0.193202 8 H 0.193202 9 C -0.510499 10 H 0.193202 11 H 0.193202 12 H 0.193202 13 P 0.723569 14 C -0.510499 15 H 0.193202 16 H 0.193202 17 H 0.193202 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069108 5 C 0.069108 9 C 0.069108 13 P 0.723569 14 C 0.069108 APT charges: 1 1 C -0.269703 2 H 0.068708 3 H 0.068708 4 H 0.068708 5 C -0.269703 6 H 0.068708 7 H 0.068708 8 H 0.068708 9 C -0.269703 10 H 0.068708 11 H 0.068708 12 H 0.068708 13 P 1.254322 14 C -0.269703 15 H 0.068708 16 H 0.068708 17 H 0.068708 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063580 5 C -0.063580 9 C -0.063580 13 P 1.254322 14 C -0.063580 Electronic spatial extent (au): = 602.9330 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= -31.2707 YY= -31.2707 ZZ= -31.2707 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= 1.9555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8220 YYYY= -246.8220 ZZZZ= -246.8220 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4104 XXZZ= -74.4104 YYZZ= -74.4104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627136513991D+02 E-N=-1.693645528779D+03 KE= 4.978555986706D+02 Symmetry A KE= 2.853340632795D+02 Symmetry B1 KE= 7.084051179704D+01 Symmetry B2 KE= 7.084051179704D+01 Symmetry B3 KE= 7.084051179704D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342694 106.043701 2 (T2)--O -10.376146 15.881642 3 (T2)--O -10.376146 15.881642 4 (T2)--O -10.376146 15.881642 5 (A1)--O -10.376141 15.882447 6 (A1)--O -6.808142 15.682410 7 (T2)--O -4.969682 14.704827 8 (T2)--O -4.969682 14.704827 9 (T2)--O -4.969682 14.704827 10 (A1)--O -0.992862 1.499298 11 (T2)--O -0.890896 1.374282 12 (T2)--O -0.890896 1.374282 13 (T2)--O -0.890896 1.374282 14 (A1)--O -0.732882 1.627910 15 (T2)--O -0.633843 1.029423 16 (T2)--O -0.633843 1.029423 17 (T2)--O -0.633843 1.029423 18 (E)--O -0.602371 0.965633 19 (E)--O -0.602371 0.965633 20 (T1)--O -0.578848 1.048187 21 (T1)--O -0.578848 1.048187 22 (T1)--O -0.578848 1.048187 23 (T2)--O -0.539228 1.381896 24 (T2)--O -0.539228 1.381896 25 (T2)--O -0.539228 1.381896 26 (T2)--V -0.109985 1.504121 27 (T2)--V -0.109985 1.504121 28 (T2)--V -0.109985 1.504121 29 (A1)--V -0.101676 0.892688 30 (A1)--V -0.050853 2.726293 31 (E)--V -0.041231 0.829445 32 (E)--V -0.041231 0.829445 33 (T2)--V -0.038375 0.862704 34 (T2)--V -0.038375 0.862704 35 (T2)--V -0.038375 0.862704 36 (T2)--V 0.006317 1.144077 37 (T2)--V 0.006317 1.144077 38 (T2)--V 0.006317 1.144077 39 (T1)--V 0.025580 1.012192 40 (T1)--V 0.025580 1.012192 41 (T1)--V 0.025580 1.012192 42 (T2)--V 0.197355 1.951367 43 (T2)--V 0.197355 1.951367 44 (T2)--V 0.197355 1.951367 45 (E)--V 0.247572 1.735115 46 (E)--V 0.247572 1.735115 47 (A1)--V 0.296852 1.651086 48 (T2)--V 0.435619 1.925521 49 (T2)--V 0.435619 1.925521 50 (T2)--V 0.435619 1.925521 51 (T2)--V 0.467118 1.878375 52 (T2)--V 0.467118 1.878375 53 (T2)--V 0.467118 1.878375 54 (A1)--V 0.473821 1.860087 55 (E)--V 0.569611 1.890802 56 (E)--V 0.569611 1.890802 57 (T1)--V 0.576940 1.779868 58 (T1)--V 0.576940 1.779868 59 (T1)--V 0.576940 1.779868 60 (T2)--V 0.685409 2.265392 61 (T2)--V 0.685409 2.265392 62 (T2)--V 0.685409 2.265392 63 (T1)--V 0.697360 2.477176 64 (T1)--V 0.697360 2.477176 65 (T1)--V 0.697360 2.477176 66 (A1)--V 0.710890 2.551755 67 (T2)--V 0.716235 2.657543 68 (T2)--V 0.716235 2.657543 69 (T2)--V 0.716235 2.657543 70 (E)--V 0.741168 2.422361 71 (E)--V 0.741168 2.422361 72 (T2)--V 0.816323 2.753021 73 (T2)--V 0.816323 2.753021 74 (T2)--V 0.816323 2.753021 75 (T2)--V 1.095940 2.255203 76 (T2)--V 1.095940 2.255203 77 (T2)--V 1.095940 2.255203 78 (T1)--V 1.228333 2.454732 79 (T1)--V 1.228333 2.454732 80 (T1)--V 1.228333 2.454732 81 (A1)--V 1.238116 2.314298 82 (E)--V 1.307501 2.554431 83 (E)--V 1.307501 2.554431 84 (T2)--V 1.506098 2.729863 85 (T2)--V 1.506098 2.729863 86 (T2)--V 1.506098 2.729863 87 (A1)--V 1.751384 3.728843 88 (T1)--V 1.852073 2.841400 89 (T1)--V 1.852073 2.841400 90 (T1)--V 1.852073 2.841400 91 (A2)--V 1.853059 2.835426 92 (E)--V 1.873841 3.112923 93 (E)--V 1.873841 3.112923 94 (T2)--V 1.879589 3.196224 95 (T2)--V 1.879589 3.196224 96 (T2)--V 1.879589 3.196224 97 (T1)--V 1.932409 3.276532 98 (T1)--V 1.932409 3.276532 99 (T1)--V 1.932409 3.276532 100 (T2)--V 1.965724 3.592722 101 (T2)--V 1.965724 3.592722 102 (T2)--V 1.965724 3.592722 103 (T1)--V 2.147215 3.209483 104 (T1)--V 2.147215 3.209483 105 (T1)--V 2.147215 3.209483 106 (T2)--V 2.191734 3.328812 107 (T2)--V 2.191734 3.328812 108 (T2)--V 2.191734 3.328812 109 (E)--V 2.194738 3.380061 110 (E)--V 2.194738 3.380061 111 (A1)--V 2.418778 3.506394 112 (T2)--V 2.474207 3.539328 113 (T2)--V 2.474207 3.539328 114 (T2)--V 2.474207 3.539328 115 (E)--V 2.611387 3.784035 116 (E)--V 2.611387 3.784035 117 (T1)--V 2.653689 3.780550 118 (T1)--V 2.653689 3.780550 119 (T1)--V 2.653689 3.780550 120 (T2)--V 2.673835 3.825378 121 (T2)--V 2.673835 3.825378 122 (T2)--V 2.673835 3.825378 123 (A1)--V 2.958379 5.190892 124 (T2)--V 3.006730 4.925886 125 (T2)--V 3.006730 4.925886 126 (T2)--V 3.006730 4.925886 127 (T2)--V 3.224409 5.073293 128 (T2)--V 3.224409 5.073293 129 (T2)--V 3.224409 5.073293 130 (E)--V 3.243201 5.076069 131 (E)--V 3.243201 5.076069 132 (T1)--V 3.251274 5.055230 133 (T1)--V 3.251274 5.055230 134 (T1)--V 3.251274 5.055230 135 (A1)--V 3.350012 10.516830 136 (A1)--V 4.262570 9.986394 137 (T2)--V 4.273581 10.005192 138 (T2)--V 4.273581 10.005192 139 (T2)--V 4.273581 10.005192 Total kinetic energy from orbitals= 4.978555986706D+02 Exact polarizability: 60.515 0.000 60.515 0.000 0.000 60.515 Approx polarizability: 83.295 0.000 83.295 0.000 0.000 83.295 ******************************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]+ freq 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 -10.25528 2 C 1 S Val( 2S) 1.20595 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00821 4 C 1 S Ryd( 4S) 0.00001 4.10834 5 C 1 px Val( 2p) 1.28198 -0.31709 6 C 1 px Ryd( 3p) 0.00146 0.48989 7 C 1 py Val( 2p) 1.28198 -0.31709 8 C 1 py Ryd( 3p) 0.00146 0.48989 9 C 1 pz Val( 2p) 1.28198 -0.31709 10 C 1 pz Ryd( 3p) 0.00146 0.48989 11 C 1 dxy Ryd( 3d) 0.00094 2.23939 12 C 1 dxz Ryd( 3d) 0.00094 2.23939 13 C 1 dyz Ryd( 3d) 0.00094 2.23939 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70117 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49635 18 H 2 px Ryd( 2p) 0.00017 2.37113 19 H 2 py Ryd( 2p) 0.00017 2.37113 20 H 2 pz Ryd( 2p) 0.00014 2.35344 21 H 3 S Val( 1S) 0.70117 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49635 23 H 3 px Ryd( 2p) 0.00014 2.35344 24 H 3 py Ryd( 2p) 0.00017 2.37113 25 H 3 pz Ryd( 2p) 0.00017 2.37113 26 H 4 S Val( 1S) 0.70117 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49635 28 H 4 px Ryd( 2p) 0.00017 2.37113 29 H 4 py Ryd( 2p) 0.00014 2.35344 30 H 4 pz Ryd( 2p) 0.00017 2.37113 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20595 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00821 34 C 5 S Ryd( 4S) 0.00001 4.10834 35 C 5 px Val( 2p) 1.28198 -0.31709 36 C 5 px Ryd( 3p) 0.00146 0.48989 37 C 5 py Val( 2p) 1.28198 -0.31709 38 C 5 py Ryd( 3p) 0.00146 0.48989 39 C 5 pz Val( 2p) 1.28198 -0.31709 40 C 5 pz Ryd( 3p) 0.00146 0.48989 41 C 5 dxy Ryd( 3d) 0.00094 2.23939 42 C 5 dxz Ryd( 3d) 0.00094 2.23939 43 C 5 dyz Ryd( 3d) 0.00094 2.23939 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70117 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49635 48 H 6 px Ryd( 2p) 0.00017 2.37113 49 H 6 py Ryd( 2p) 0.00014 2.35344 50 H 6 pz Ryd( 2p) 0.00017 2.37113 51 H 7 S Val( 1S) 0.70117 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49635 53 H 7 px Ryd( 2p) 0.00017 2.37113 54 H 7 py Ryd( 2p) 0.00017 2.37113 55 H 7 pz Ryd( 2p) 0.00014 2.35344 56 H 8 S Val( 1S) 0.70117 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49635 58 H 8 px Ryd( 2p) 0.00014 2.35344 59 H 8 py Ryd( 2p) 0.00017 2.37113 60 H 8 pz Ryd( 2p) 0.00017 2.37113 61 C 9 S Cor( 1S) 1.99942 -10.25528 62 C 9 S Val( 2S) 1.20595 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00821 64 C 9 S Ryd( 4S) 0.00001 4.10834 65 C 9 px Val( 2p) 1.28198 -0.31709 66 C 9 px Ryd( 3p) 0.00146 0.48989 67 C 9 py Val( 2p) 1.28198 -0.31709 68 C 9 py Ryd( 3p) 0.00146 0.48989 69 C 9 pz Val( 2p) 1.28198 -0.31709 70 C 9 pz Ryd( 3p) 0.00146 0.48989 71 C 9 dxy Ryd( 3d) 0.00094 2.23939 72 C 9 dxz Ryd( 3d) 0.00094 2.23939 73 C 9 dyz Ryd( 3d) 0.00094 2.23939 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70117 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49635 78 H 10 px Ryd( 2p) 0.00014 2.35344 79 H 10 py Ryd( 2p) 0.00017 2.37113 80 H 10 pz Ryd( 2p) 0.00017 2.37113 81 H 11 S Val( 1S) 0.70117 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49635 83 H 11 px Ryd( 2p) 0.00017 2.37113 84 H 11 py Ryd( 2p) 0.00014 2.35344 85 H 11 pz Ryd( 2p) 0.00017 2.37113 86 H 12 S Val( 1S) 0.70117 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49635 88 H 12 px Ryd( 2p) 0.00017 2.37113 89 H 12 py Ryd( 2p) 0.00017 2.37113 90 H 12 pz Ryd( 2p) 0.00014 2.35344 91 P 13 S Cor( 1S) 2.00000 -76.49132 92 P 13 S Cor( 2S) 1.99865 -7.46649 93 P 13 S Val( 3S) 1.03668 -0.56872 94 P 13 S Ryd( 4S) 0.00204 0.50132 95 P 13 S Ryd( 5S) 0.00000 3.25291 96 P 13 px Cor( 2p) 1.99983 -4.96005 97 P 13 px Val( 3p) 0.75047 -0.24744 98 P 13 px Ryd( 4p) 0.00055 0.22897 99 P 13 py Cor( 2p) 1.99983 -4.96005 100 P 13 py Val( 3p) 0.75047 -0.24744 101 P 13 py Ryd( 4p) 0.00055 0.22897 102 P 13 pz Cor( 2p) 1.99983 -4.96005 103 P 13 pz Val( 3p) 0.75047 -0.24744 104 P 13 pz Ryd( 4p) 0.00055 0.22897 105 P 13 dxy Ryd( 3d) 0.01133 0.87862 106 P 13 dxz Ryd( 3d) 0.01133 0.87862 107 P 13 dyz Ryd( 3d) 0.01133 0.87862 108 P 13 dx2y2 Ryd( 3d) 0.00449 0.65143 109 P 13 dz2 Ryd( 3d) 0.00449 0.65143 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20595 -0.52906 112 C 14 S Ryd( 3S) 0.00142 1.00821 113 C 14 S Ryd( 4S) 0.00001 4.10834 114 C 14 px Val( 2p) 1.28198 -0.31709 115 C 14 px Ryd( 3p) 0.00146 0.48989 116 C 14 py Val( 2p) 1.28198 -0.31709 117 C 14 py Ryd( 3p) 0.00146 0.48989 118 C 14 pz Val( 2p) 1.28198 -0.31709 119 C 14 pz Ryd( 3p) 0.00146 0.48989 120 C 14 dxy Ryd( 3d) 0.00094 2.23939 121 C 14 dxz Ryd( 3d) 0.00094 2.23939 122 C 14 dyz Ryd( 3d) 0.00094 2.23939 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75464 124 C 14 dz2 Ryd( 3d) 0.00010 1.75464 125 H 15 S Val( 1S) 0.70117 -0.07632 126 H 15 S Ryd( 2S) 0.00056 0.49635 127 H 15 px Ryd( 2p) 0.00017 2.37113 128 H 15 py Ryd( 2p) 0.00017 2.37113 129 H 15 pz Ryd( 2p) 0.00014 2.35344 130 H 16 S Val( 1S) 0.70117 -0.07632 131 H 16 S Ryd( 2S) 0.00056 0.49635 132 H 16 px Ryd( 2p) 0.00014 2.35344 133 H 16 py Ryd( 2p) 0.00017 2.37113 134 H 16 pz Ryd( 2p) 0.00017 2.37113 135 H 17 S Val( 1S) 0.70117 -0.07632 136 H 17 S Ryd( 2S) 0.00056 0.49635 137 H 17 px Ryd( 2p) 0.00017 2.37113 138 H 17 py Ryd( 2p) 0.00014 2.35344 139 H 17 pz Ryd( 2p) 0.00017 2.37113 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06013 1.99942 5.05188 0.00883 7.06013 H 2 0.29779 0.00000 0.70117 0.00105 0.70221 H 3 0.29779 0.00000 0.70117 0.00105 0.70221 H 4 0.29779 0.00000 0.70117 0.00105 0.70221 C 5 -1.06013 1.99942 5.05188 0.00883 7.06013 H 6 0.29779 0.00000 0.70117 0.00105 0.70221 H 7 0.29779 0.00000 0.70117 0.00105 0.70221 H 8 0.29779 0.00000 0.70117 0.00105 0.70221 C 9 -1.06013 1.99942 5.05188 0.00883 7.06013 H 10 0.29779 0.00000 0.70117 0.00105 0.70221 H 11 0.29779 0.00000 0.70117 0.00105 0.70221 H 12 0.29779 0.00000 0.70117 0.00105 0.70221 P 13 1.66709 9.99814 3.28809 0.04668 13.33291 C 14 -1.06013 1.99942 5.05188 0.00883 7.06013 H 15 0.29779 0.00000 0.70117 0.00105 0.70221 H 16 0.29779 0.00000 0.70117 0.00105 0.70221 H 17 0.29779 0.00000 0.70117 0.00105 0.70221 ======================================================================= * Total * 1.00000 17.99581 31.90962 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90962 ( 99.7176% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 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) P 13 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72303 0.27697 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 13 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72723 ( 99.148% of 32) ================== ============================ Total Lewis 49.72303 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22661 ( 0.453% of 50) Rydberg non-Lewis 0.05036 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27697 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98383) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98383) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 13 ( 59.57%) 0.7718* C 1 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -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 13 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. (1.98383) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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. (1.98383) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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. (1.98383) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 13 ( 59.57%) 0.7718* C 5 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -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 13 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. (1.98383) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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. (1.98383) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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. (1.98383) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 13 ( 59.57%) 0.7718* C 9 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -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 13 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. (1.98031) BD ( 1) P 13 - C 14 ( 40.43%) 0.6358* P 13 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 ( 59.57%) 0.7718* C 14 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0091 -0.4989 0.0091 0.4989 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 14. (1.98383) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 15. (1.98383) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 16. (1.98383) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 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 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 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. (2.00000) CR ( 1) P 13 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 21. (1.99865) CR ( 2) P 13 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 22. (1.99983) CR ( 3) P 13 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 23. (1.99983) CR ( 4) P 13 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 24. (1.99983) CR ( 5) P 13 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 25. (1.99942) CR ( 1) C 14 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 26. (0.00114) RY*( 1) C 1 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0106 0.3464 0.0106 0.3464 0.0106 0.3464 0.0963 0.0963 0.0963 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1784 -0.1753 0.1432 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0994 -0.1048 0.0022 -0.1432 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.69%)d 0.85( 19.93%) 0.0000 0.0307 0.4802 0.0478 0.0164 -0.4344 0.0164 -0.4344 0.0164 -0.4344 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.29( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.0992 -0.1679 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 -0.0992 -0.0992 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.1679 -0.0992 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.70( 95.39%) 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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0106 -0.3464 -0.0106 -0.3464 0.0106 0.3464 0.0963 -0.0963 -0.0963 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1784 -0.1753 -0.1432 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0994 0.1048 0.0022 -0.1432 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.69%)d 0.85( 19.93%) 0.0000 0.0307 0.4802 0.0478 -0.0164 0.4344 -0.0164 0.4344 0.0164 -0.4344 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.29( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.1679 -0.0992 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.0992 -0.1679 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 0.0992 -0.0992 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.70( 95.39%) 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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0106 0.3464 -0.0106 -0.3464 -0.0106 -0.3464 -0.0963 -0.0963 0.0963 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1784 0.1753 -0.1432 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0994 0.1048 -0.0022 0.1432 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.69%)d 0.85( 19.93%) 0.0000 0.0307 0.4802 0.0478 0.0164 -0.4344 -0.0164 0.4344 -0.0164 0.4344 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.29( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 0.0992 0.0992 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.1679 0.0992 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.0992 0.1679 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.70( 95.39%) 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. (0.00546) RY*( 1) P 13 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 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 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 93. (0.00546) RY*( 2) P 13 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 94. (0.00546) RY*( 3) P 13 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 95. (0.00449) RY*( 4) P 13 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 96. (0.00449) RY*( 5) P 13 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 97. (0.00205) RY*( 6) P 13 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 98. (0.00048) RY*( 7) P 13 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 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 0.9927 0.1201 0.0000 0.0000 0.0000 0.0000 99. (0.00048) RY*( 8) P 13 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 100. (0.00048) RY*( 9) P 13 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 0.0000 101. (0.00000) RY*(10) P 13 s(100.00%) 102. (0.00114) RY*( 1) C 14 s( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0106 -0.3464 0.0106 0.3464 -0.0106 -0.3464 -0.0963 0.0963 -0.0963 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1784 0.1753 0.1432 0.0022 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0994 -0.1048 -0.0022 0.1432 105. (0.00016) RY*( 4) C 14 s( 23.38%)p 2.42( 56.69%)d 0.85( 19.93%) 0.0000 0.0307 0.4802 0.0478 -0.0164 0.4344 0.0164 -0.4344 -0.0164 0.4344 -0.2577 0.2577 -0.2577 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.72%)p 1.18( 6.75%)d15.29( 87.53%) 108. (0.00001) RY*( 7) C 14 s( 5.16%)p 1.30( 6.71%)d17.08( 88.13%) 109. (0.00001) RY*( 8) C 14 s( 4.76%)p 1.40( 6.68%)d18.59( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.0992 0.1679 113. (0.00007) RY*( 2) H 15 s( 4.61%)p20.70( 95.39%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 -0.0992 0.0992 117. (0.00007) RY*( 2) H 16 s( 4.61%)p20.70( 95.39%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.1679 0.0992 121. (0.00007) RY*( 2) H 17 s( 4.61%)p20.70( 95.39%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04347) BD*( 1) C 1 - P 13 ( 40.43%) 0.6358* C 1 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 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 13 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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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. (0.04347) BD*( 1) C 5 - P 13 ( 40.43%) 0.6358* C 5 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 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 13 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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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. (0.04347) BD*( 1) C 9 - P 13 ( 40.43%) 0.6358* C 9 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 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 13 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. (0.04347) BD*( 1) P 13 - C 14 ( 59.57%) 0.7718* P 13 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 ( 40.43%) -0.6358* C 14 s( 25.22%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0091 -0.4989 0.0091 0.4989 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -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 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.6 54.0 133.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.4 54.0 316.6 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 135.0 56.2 135.0 1.1 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 45.4 126.0 46.6 1.1 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 224.6 126.0 223.4 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 13 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 4. BD ( 1) C 1 - P 13 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 13 /135. BD*( 1) C 9 - P 13 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 4. BD ( 1) C 1 - P 13 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 13 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 8. BD ( 1) C 5 - P 13 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 13 /135. BD*( 1) C 9 - P 13 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 8. BD ( 1) C 5 - P 13 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /136. BD*( 1) P 13 - C 14 2.88 0.72 0.041 12. BD ( 1) C 9 - P 13 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 13 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 12. BD ( 1) C 9 - P 13 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 13 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 12. BD ( 1) C 9 - P 13 /136. BD*( 1) P 13 - C 14 1.58 0.82 0.032 12. BD ( 1) C 9 - P 13 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /127. BD*( 1) C 1 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /131. BD*( 1) C 5 - P 13 1.58 0.82 0.032 13. BD ( 1) P 13 - C 14 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 13. BD ( 1) P 13 - C 14 /135. BD*( 1) C 9 - P 13 1.58 0.82 0.032 14. BD ( 1) C 14 - H 15 /135. BD*( 1) C 9 - P 13 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /131. BD*( 1) C 5 - P 13 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 1 - P 13 2.88 0.72 0.041 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 21. CR ( 2) P 13 /127. BD*( 1) C 1 - P 13 0.70 7.50 0.066 21. CR ( 2) P 13 /131. BD*( 1) C 5 - P 13 0.70 7.50 0.066 21. CR ( 2) P 13 /135. BD*( 1) C 9 - P 13 0.70 7.50 0.066 21. CR ( 2) P 13 /136. BD*( 1) P 13 - C 14 0.70 7.50 0.066 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98383 -0.69153 131(v) 2. BD ( 1) C 1 - H 3 1.98383 -0.69153 135(v) 3. BD ( 1) C 1 - H 4 1.98383 -0.69153 136(v) 4. BD ( 1) C 1 - P 13 1.98031 -0.78616 131(g),135(g),136(g),129(v) 132(v),139(v) 5. BD ( 1) C 5 - H 6 1.98383 -0.69153 135(v) 6. BD ( 1) C 5 - H 7 1.98383 -0.69153 127(v) 7. BD ( 1) C 5 - H 8 1.98383 -0.69153 136(v) 8. BD ( 1) C 5 - P 13 1.98031 -0.78616 127(g),135(g),136(g),124(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98383 -0.69153 127(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69153 131(v) 11. BD ( 1) C 9 - H 12 1.98383 -0.69153 136(v) 12. BD ( 1) C 9 - P 13 1.98031 -0.78616 127(g),131(g),136(g),125(v) 128(v),137(v) 13. BD ( 1) P 13 - C 14 1.98031 -0.78616 127(g),131(g),135(g),126(v) 130(v),134(v) 14. BD ( 1) C 14 - H 15 1.98383 -0.69153 135(v) 15. BD ( 1) C 14 - H 16 1.98383 -0.69153 131(v) 16. BD ( 1) C 14 - H 17 1.98383 -0.69153 127(v) 17. CR ( 1) C 1 1.99942 -10.25526 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25526 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25526 80(v),84(v),88(v) 20. CR ( 1) P 13 2.00000 -76.49131 21. CR ( 2) P 13 1.99865 -7.46624 127(g),131(g),135(g),136(g) 22. CR ( 3) P 13 1.99983 -4.96006 23. CR ( 4) P 13 1.99983 -4.96006 24. CR ( 5) P 13 1.99983 -4.96006 25. CR ( 1) C 14 1.99942 -10.25526 112(v),116(v),120(v) 26. RY*( 1) C 1 0.00114 0.96606 27. RY*( 2) C 1 0.00094 0.65360 28. RY*( 3) C 1 0.00094 0.65360 29. RY*( 4) C 1 0.00016 0.83744 30. RY*( 5) C 1 0.00001 4.05548 31. RY*( 6) C 1 0.00001 2.03317 32. RY*( 7) C 1 0.00001 2.04856 33. RY*( 8) C 1 0.00001 2.05966 34. RY*( 9) C 1 0.00001 1.74792 35. RY*( 10) C 1 0.00001 1.74788 36. RY*( 1) H 2 0.00059 0.56917 37. RY*( 2) H 2 0.00007 2.06232 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81543 40. RY*( 1) H 3 0.00059 0.56917 41. RY*( 2) H 3 0.00007 2.06232 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81543 44. RY*( 1) H 4 0.00059 0.56917 45. RY*( 2) H 4 0.00007 2.06232 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81543 48. RY*( 1) C 5 0.00114 0.96606 49. RY*( 2) C 5 0.00094 0.65360 50. RY*( 3) C 5 0.00094 0.65360 51. RY*( 4) C 5 0.00016 0.83744 52. RY*( 5) C 5 0.00001 4.05548 53. RY*( 6) C 5 0.00001 2.03317 54. RY*( 7) C 5 0.00001 2.04856 55. RY*( 8) C 5 0.00001 2.05966 56. RY*( 9) C 5 0.00001 1.74792 57. RY*( 10) C 5 0.00001 1.74788 58. RY*( 1) H 6 0.00059 0.56917 59. RY*( 2) H 6 0.00007 2.06232 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81543 62. RY*( 1) H 7 0.00059 0.56917 63. RY*( 2) H 7 0.00007 2.06232 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81543 66. RY*( 1) H 8 0.00059 0.56917 67. RY*( 2) H 8 0.00007 2.06232 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81543 70. RY*( 1) C 9 0.00114 0.96606 71. RY*( 2) C 9 0.00094 0.65360 72. RY*( 3) C 9 0.00094 0.65360 73. RY*( 4) C 9 0.00016 0.83744 74. RY*( 5) C 9 0.00001 4.05548 75. RY*( 6) C 9 0.00001 2.03317 76. RY*( 7) C 9 0.00001 2.04856 77. RY*( 8) C 9 0.00001 2.05966 78. RY*( 9) C 9 0.00001 1.74792 79. RY*( 10) C 9 0.00001 1.74788 80. RY*( 1) H 10 0.00059 0.56917 81. RY*( 2) H 10 0.00007 2.06232 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81543 84. RY*( 1) H 11 0.00059 0.56917 85. RY*( 2) H 11 0.00007 2.06232 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81543 88. RY*( 1) H 12 0.00059 0.56917 89. RY*( 2) H 12 0.00007 2.06232 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81543 92. RY*( 1) P 13 0.00546 0.85536 93. RY*( 2) P 13 0.00546 0.85536 94. RY*( 3) P 13 0.00546 0.85536 95. RY*( 4) P 13 0.00449 0.65143 96. RY*( 5) P 13 0.00449 0.65143 97. RY*( 6) P 13 0.00205 0.50105 98. RY*( 7) P 13 0.00048 0.22989 99. RY*( 8) P 13 0.00048 0.22989 100. RY*( 9) P 13 0.00048 0.22989 101. RY*( 10) P 13 0.00000 3.25291 102. RY*( 1) C 14 0.00114 0.96606 103. RY*( 2) C 14 0.00094 0.65360 104. RY*( 3) C 14 0.00094 0.65360 105. RY*( 4) C 14 0.00016 0.83744 106. RY*( 5) C 14 0.00001 4.05548 107. RY*( 6) C 14 0.00001 2.03317 108. RY*( 7) C 14 0.00001 2.04856 109. RY*( 8) C 14 0.00001 2.05966 110. RY*( 9) C 14 0.00001 1.74792 111. RY*( 10) C 14 0.00001 1.74788 112. RY*( 1) H 15 0.00059 0.56917 113. RY*( 2) H 15 0.00007 2.06232 114. RY*( 3) H 15 0.00005 2.14038 115. RY*( 4) H 15 0.00000 2.81543 116. RY*( 1) H 16 0.00059 0.56917 117. RY*( 2) H 16 0.00007 2.06232 118. RY*( 3) H 16 0.00005 2.14038 119. RY*( 4) H 16 0.00000 2.81543 120. RY*( 1) H 17 0.00059 0.56917 121. RY*( 2) H 17 0.00007 2.06232 122. RY*( 3) H 17 0.00005 2.14038 123. RY*( 4) H 17 0.00000 2.81543 124. BD*( 1) C 1 - H 2 0.00439 0.27753 125. BD*( 1) C 1 - H 3 0.00439 0.27753 126. BD*( 1) C 1 - H 4 0.00439 0.27753 127. BD*( 1) C 1 - P 13 0.04347 0.03236 128. BD*( 1) C 5 - H 6 0.00439 0.27753 129. BD*( 1) C 5 - H 7 0.00439 0.27753 130. BD*( 1) C 5 - H 8 0.00439 0.27753 131. BD*( 1) C 5 - P 13 0.04347 0.03236 132. BD*( 1) C 9 - H 10 0.00439 0.27753 133. BD*( 1) C 9 - H 11 0.00439 0.27753 134. BD*( 1) C 9 - H 12 0.00439 0.27753 135. BD*( 1) C 9 - P 13 0.04347 0.03236 136. BD*( 1) P 13 - C 14 0.04347 0.03236 137. BD*( 1) C 14 - H 15 0.00439 0.27753 138. BD*( 1) C 14 - H 16 0.00439 0.27753 139. BD*( 1) C 14 - H 17 0.00439 0.27753 ------------------------------- Total Lewis 49.72303 ( 99.4461%) Valence non-Lewis 0.22661 ( 0.4532%) Rydberg non-Lewis 0.05036 ( 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 --- 0.0020 0.0027 0.0029 50.4393 50.4393 50.4393 Low frequencies --- 188.1525 213.1446 213.1446 Diagonal vibrational polarizability: 3.5410461 3.5410461 3.5410461 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 -- 188.1525 213.0733 213.0733 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0274 0.0274 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.02 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.03 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 0.00 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 0.00 0.00 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.04 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 0.04 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 15 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 -0.04 16 1 0.00 -0.20 -0.20 0.02 -0.28 -0.29 0.02 0.00 0.00 17 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 4 5 6 T1 E E Frequencies -- 213.0733 226.8799 226.8799 Red. masses -- 1.0255 2.3534 2.3534 Frc consts -- 0.0274 0.0714 0.0714 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.22 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 15 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 16 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 17 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 7 8 9 T2 T2 T2 Frequencies -- 270.0246 270.0246 270.0246 Red. masses -- 2.4735 2.4735 2.4735 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.8123 1.8123 1.8123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.04 -0.03 -0.14 -0.11 0.11 0.01 2 1 -0.01 -0.01 0.24 -0.11 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.06 -0.14 -0.05 0.31 0.15 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 -0.01 6 1 0.20 0.19 0.06 0.03 0.05 0.13 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.11 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.10 0.05 0.11 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.15 -0.05 0.04 -0.14 11 1 0.20 -0.19 0.06 0.04 0.32 0.13 -0.04 0.02 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.11 -0.27 13 15 0.00 0.00 -0.13 -0.09 -0.10 0.00 0.10 -0.09 0.00 14 6 -0.10 0.10 0.05 0.11 0.10 0.01 0.03 -0.04 0.14 15 1 0.00 0.01 0.25 0.19 0.18 0.01 0.09 -0.11 0.27 16 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 17 1 -0.20 0.20 0.06 0.05 0.31 -0.13 -0.04 0.03 0.15 10 11 12 A1 T2 T2 Frequencies -- 614.5418 760.6542 760.6542 Red. masses -- 3.8950 3.6104 3.6104 Frc consts -- 0.8667 1.2308 1.2308 IR Inten -- 0.0000 4.3800 4.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.02 0.04 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.14 -0.15 -0.21 0.19 0.19 0.19 3 1 0.14 0.14 0.14 0.12 0.14 0.02 0.18 0.19 0.18 4 1 0.14 0.14 0.14 0.13 0.10 0.01 0.19 0.19 0.20 5 6 -0.15 -0.15 0.15 0.18 0.19 -0.17 0.04 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.13 0.13 -0.17 0.19 0.17 -0.08 7 1 -0.14 -0.14 0.14 0.23 0.22 -0.25 -0.08 -0.07 0.14 8 1 -0.14 -0.14 0.14 0.15 0.14 -0.18 0.16 0.18 -0.07 9 6 0.15 -0.15 -0.15 0.09 -0.13 -0.07 -0.11 0.05 0.05 10 1 0.14 -0.14 -0.14 0.13 -0.07 -0.18 0.13 -0.07 -0.07 11 1 0.14 -0.14 -0.14 -0.04 0.08 0.01 -0.08 0.17 0.19 12 1 0.14 -0.14 -0.14 0.23 -0.15 -0.23 -0.08 0.19 0.17 13 15 0.00 0.00 0.00 -0.08 -0.07 0.14 -0.10 -0.11 -0.10 14 6 -0.15 0.15 -0.15 -0.12 0.07 -0.05 0.04 -0.10 0.04 15 1 -0.14 0.14 -0.14 -0.14 0.22 -0.23 0.19 -0.08 0.16 16 1 -0.14 0.14 -0.14 0.10 -0.06 0.02 0.16 -0.07 0.18 17 1 -0.14 0.14 -0.14 -0.05 0.12 -0.17 -0.08 0.15 -0.08 13 14 15 T2 T1 T1 Frequencies -- 760.6542 830.8357 830.8357 Red. masses -- 3.6104 1.1717 1.1717 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3800 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.04 -0.01 0.05 -0.01 0.04 -0.03 2 1 -0.08 0.05 -0.02 -0.16 -0.23 -0.30 0.17 0.05 0.16 3 1 -0.19 -0.09 -0.17 0.23 0.23 0.07 0.06 -0.05 0.13 4 1 0.09 0.18 0.15 0.16 0.07 -0.07 -0.17 -0.23 -0.13 5 6 0.04 -0.03 0.00 -0.04 -0.01 -0.05 -0.01 0.04 0.03 6 1 0.09 0.19 -0.16 0.16 0.07 0.07 -0.17 -0.23 0.13 7 1 -0.05 0.08 -0.02 -0.16 -0.23 0.30 0.17 0.04 -0.16 8 1 -0.18 -0.09 0.15 0.23 0.23 -0.07 0.07 -0.04 -0.13 9 6 -0.14 0.14 0.17 0.04 0.01 0.03 0.01 -0.04 0.05 10 1 -0.21 0.23 0.16 -0.23 0.17 0.13 -0.06 0.16 -0.08 11 1 -0.23 0.21 0.16 -0.05 -0.07 -0.13 -0.23 0.23 0.07 12 1 -0.06 0.06 0.01 0.05 -0.17 -0.16 0.23 -0.16 -0.30 13 15 0.13 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 0.15 -0.18 0.04 0.01 -0.03 0.01 -0.04 -0.05 15 1 -0.08 0.08 -0.04 0.05 -0.17 0.16 0.23 -0.16 0.30 16 1 -0.22 0.23 -0.17 -0.23 0.17 -0.13 -0.07 0.16 0.07 17 1 -0.23 0.21 -0.17 -0.05 -0.07 0.13 -0.23 0.23 -0.07 16 17 18 T1 E E Frequencies -- 830.8357 977.4569 977.4569 Red. masses -- 1.1717 1.2963 1.2963 Frc consts -- 0.4765 0.7297 0.7297 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 -0.26 3 1 0.24 0.11 0.21 -0.23 -0.11 -0.22 0.13 0.18 0.01 4 1 -0.11 -0.24 -0.21 0.11 0.23 0.22 0.18 0.13 0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 0.07 6 1 0.10 0.24 -0.21 -0.11 -0.23 0.22 -0.18 -0.13 0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 -0.26 8 1 -0.24 -0.11 0.21 0.23 0.11 -0.22 -0.13 -0.18 0.01 9 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 -0.07 10 1 -0.24 0.11 0.21 -0.23 0.11 0.22 0.13 -0.18 -0.01 11 1 0.10 -0.24 -0.21 0.11 -0.23 -0.22 0.18 -0.13 -0.01 12 1 -0.10 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 0.26 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 -0.07 15 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 0.26 16 1 0.24 -0.11 0.21 0.23 -0.11 0.22 -0.13 0.18 -0.01 17 1 -0.11 0.24 -0.21 -0.11 0.23 -0.22 -0.18 0.13 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.6482 1013.6482 1013.6482 Red. masses -- 1.5958 1.5958 1.5958 Frc consts -- 0.9660 0.9660 0.9660 IR Inten -- 77.4099 77.4099 77.4099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 0.03 0.03 -0.08 -0.04 -0.03 0.02 2 1 0.14 -0.14 0.00 0.19 0.19 0.26 -0.13 -0.14 -0.18 3 1 0.27 0.13 0.27 -0.15 -0.22 0.00 0.05 0.09 -0.02 4 1 -0.12 -0.27 -0.27 -0.22 -0.16 -0.01 0.08 0.03 -0.04 5 6 -0.07 0.07 0.00 -0.02 -0.02 -0.07 -0.04 -0.04 -0.04 6 1 -0.13 -0.27 0.27 0.19 0.13 -0.01 0.14 0.07 0.04 7 1 0.15 -0.13 -0.01 -0.14 -0.15 0.20 -0.17 -0.18 0.24 8 1 0.26 0.12 -0.27 0.14 0.19 -0.02 0.09 0.14 0.02 9 6 -0.04 0.04 -0.03 -0.01 0.03 -0.08 -0.08 -0.07 -0.01 10 1 0.05 -0.10 0.04 0.11 -0.19 0.03 0.29 -0.16 -0.26 11 1 0.11 -0.06 0.02 0.23 -0.18 -0.04 -0.09 0.24 0.26 12 1 -0.16 0.15 0.20 -0.19 0.15 0.23 0.11 0.17 0.04 13 15 0.06 -0.07 0.00 -0.01 -0.01 0.09 0.07 0.06 0.01 14 6 -0.04 0.04 0.03 0.03 -0.01 -0.08 -0.07 -0.07 -0.01 15 1 -0.16 0.15 -0.21 0.14 -0.18 0.22 0.16 0.12 0.02 16 1 0.05 -0.11 -0.04 -0.18 0.22 -0.05 0.25 -0.10 0.26 17 1 0.12 -0.07 -0.02 -0.19 0.11 0.03 -0.15 0.28 -0.27 22 23 24 T2 T2 T2 Frequencies -- 1364.3341 1364.3341 1364.3341 Red. masses -- 1.2028 1.2028 1.2028 Frc consts -- 1.3191 1.3191 1.3191 IR Inten -- 21.1196 21.1196 21.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.01 -0.02 -0.02 0.05 0.05 0.05 2 1 -0.12 -0.11 -0.28 0.03 0.06 0.10 -0.14 -0.13 -0.30 3 1 -0.27 -0.13 -0.11 0.10 0.05 0.03 -0.31 -0.12 -0.14 4 1 -0.13 -0.27 -0.11 0.04 0.10 0.05 -0.12 -0.31 -0.14 5 6 0.06 0.06 -0.06 -0.01 -0.02 0.01 -0.02 -0.03 0.03 6 1 -0.17 -0.38 0.16 0.03 0.08 -0.04 0.06 0.17 -0.09 7 1 -0.17 -0.16 0.38 0.02 0.05 -0.08 0.07 0.08 -0.17 8 1 -0.38 -0.17 0.16 0.08 0.04 -0.02 0.17 0.06 -0.09 9 6 0.02 -0.02 -0.02 0.05 -0.06 -0.05 -0.03 0.03 0.04 10 1 -0.13 0.05 0.07 -0.34 0.16 0.14 0.21 -0.07 -0.10 11 1 -0.06 0.14 0.05 -0.16 0.34 0.14 0.07 -0.20 -0.10 12 1 -0.08 0.04 0.14 -0.14 0.15 0.34 0.09 -0.09 -0.20 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.05 -0.05 0.05 0.04 -0.04 0.05 15 1 -0.03 0.00 -0.03 -0.13 0.14 -0.32 -0.12 0.12 -0.27 16 1 -0.03 0.01 -0.02 -0.32 0.15 -0.13 -0.27 0.10 -0.13 17 1 -0.03 0.03 0.00 -0.15 0.32 -0.13 -0.11 0.27 -0.13 25 26 27 A1 T1 T1 Frequencies -- 1386.3557 1456.6789 1456.6789 Red. masses -- 1.1859 1.0483 1.0483 Frc consts -- 1.3429 1.3106 1.3106 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 -0.02 0.00 0.02 0.01 -0.03 2 1 0.11 0.11 0.24 -0.17 0.19 0.02 -0.09 -0.06 -0.20 3 1 0.24 0.11 0.11 0.09 0.15 -0.08 0.11 -0.22 0.30 4 1 0.11 0.24 0.11 -0.10 -0.11 0.02 -0.24 0.09 0.31 5 6 0.04 0.04 -0.04 0.01 -0.02 0.00 0.02 0.01 0.03 6 1 -0.11 -0.24 0.11 -0.11 -0.11 -0.02 -0.25 0.09 -0.31 7 1 -0.11 -0.11 0.24 -0.18 0.19 -0.02 -0.10 -0.06 0.20 8 1 -0.24 -0.11 0.11 0.09 0.15 0.08 0.11 -0.22 -0.30 9 6 -0.04 0.04 0.04 -0.01 0.02 -0.03 -0.02 -0.01 0.00 10 1 0.24 -0.11 -0.11 -0.09 -0.25 0.31 -0.11 0.10 -0.02 11 1 0.11 -0.24 -0.11 0.22 0.11 0.30 0.15 -0.09 0.08 12 1 0.11 -0.11 -0.24 0.06 -0.10 -0.20 0.19 0.17 -0.02 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.04 0.04 -0.01 0.02 0.03 -0.02 -0.01 0.00 15 1 -0.11 0.11 -0.24 0.06 -0.09 0.20 0.19 0.17 0.02 16 1 -0.24 0.11 -0.11 -0.09 -0.24 -0.31 -0.11 0.11 0.02 17 1 -0.11 0.24 -0.11 0.22 0.11 -0.30 0.15 -0.09 -0.08 28 29 30 T1 E E Frequencies -- 1456.6789 1463.6356 1463.6356 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 -0.02 2 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 -0.17 3 1 -0.14 -0.18 0.07 0.15 0.18 -0.07 0.08 -0.19 0.25 4 1 0.18 0.14 -0.08 -0.19 -0.15 0.07 -0.19 0.08 0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.14 -0.07 0.19 0.15 0.07 0.19 -0.08 0.25 7 1 -0.25 0.25 0.00 0.25 -0.25 0.00 0.07 0.07 -0.17 8 1 0.14 0.18 0.07 -0.15 -0.18 -0.07 -0.08 0.19 0.25 9 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 10 1 0.14 -0.18 0.07 0.15 -0.18 0.07 0.08 0.19 -0.25 11 1 -0.19 0.14 -0.08 -0.19 0.15 -0.07 -0.19 -0.08 -0.25 12 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 0.17 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.02 15 1 0.25 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 0.17 16 1 -0.14 0.18 0.08 -0.15 0.18 0.07 -0.08 -0.19 -0.25 17 1 0.18 -0.14 -0.07 0.19 -0.15 -0.07 0.19 0.08 -0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.9114 1481.9114 1481.9114 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4362 25.4362 25.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 0.00 0.05 0.05 0.12 -0.07 -0.07 -0.18 3 1 -0.18 -0.23 0.08 -0.08 0.13 -0.20 0.07 -0.18 0.24 4 1 0.23 0.18 -0.08 0.14 -0.08 -0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 6 1 0.23 0.18 0.08 0.11 -0.07 0.17 0.19 -0.08 0.26 7 1 0.31 -0.31 0.00 0.04 0.04 -0.10 0.08 0.08 -0.19 8 1 -0.18 -0.23 -0.08 -0.07 0.11 0.17 -0.08 0.19 0.26 9 6 0.00 0.01 -0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.07 -0.12 0.18 -0.18 0.24 -0.09 -0.09 -0.17 0.24 11 1 0.12 0.08 0.18 0.22 -0.19 0.06 0.20 0.06 0.25 12 1 0.04 -0.05 -0.11 0.30 0.31 0.01 0.09 -0.05 -0.18 13 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.01 0.02 -0.02 -0.02 0.00 0.01 -0.01 -0.02 15 1 0.04 -0.05 0.11 0.31 0.30 0.01 -0.05 0.09 -0.18 16 1 -0.07 -0.13 -0.19 -0.19 0.21 0.06 0.06 0.20 0.25 17 1 0.12 0.08 -0.18 0.24 -0.18 -0.10 -0.17 -0.09 0.24 34 35 36 T2 T2 T2 Frequencies -- 3064.1770 3064.1770 3064.1770 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7143 5.7143 5.7143 IR Inten -- 4.8492 4.8492 4.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.14 -0.14 0.14 -0.25 -0.25 0.25 0.03 0.03 -0.03 3 1 0.14 -0.13 -0.13 0.26 -0.25 -0.25 -0.03 0.03 0.03 4 1 -0.13 0.14 -0.13 -0.25 0.26 -0.25 0.03 -0.04 0.03 5 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 0.19 -0.20 -0.19 -0.21 0.21 0.21 0.04 -0.05 -0.04 7 1 0.19 0.19 0.20 -0.21 -0.21 -0.21 0.04 0.04 0.04 8 1 -0.20 0.19 -0.19 0.21 -0.21 0.21 -0.04 0.04 -0.04 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.18 -0.17 -0.17 0.02 0.02 0.02 0.23 0.23 0.23 11 1 0.17 0.18 -0.17 -0.01 -0.01 0.01 -0.23 -0.23 0.23 12 1 0.18 -0.18 0.18 -0.01 0.01 -0.01 -0.22 0.22 -0.23 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.02 0.02 15 1 -0.16 0.16 0.16 -0.06 0.06 0.06 -0.23 0.23 0.24 16 1 0.15 0.15 -0.15 0.06 0.06 -0.06 0.24 0.24 -0.24 17 1 -0.15 -0.16 -0.15 -0.05 -0.05 -0.05 -0.24 -0.24 -0.24 37 38 39 A1 E E Frequencies -- 3065.8890 3158.3139 3158.3139 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7222 6.4994 6.4994 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 0.17 0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 0.17 -0.17 0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 0.01 0.01 -0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.17 0.17 0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 -0.17 -0.17 -0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 -0.01 0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 0.17 0.17 -0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 0.17 -0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 -0.17 0.17 0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 16 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 17 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3158.8508 3158.8508 3158.8508 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4895 6.4895 6.4895 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.03 0.04 0.03 -0.03 0.00 2 1 -0.18 -0.18 0.18 0.23 0.22 -0.22 0.01 -0.01 0.00 3 1 -0.20 0.20 0.20 0.02 -0.03 -0.02 -0.20 0.20 0.21 4 1 -0.02 0.02 -0.03 -0.21 0.20 -0.20 -0.20 0.20 -0.21 5 6 0.03 0.00 0.03 0.00 -0.03 -0.04 -0.03 0.03 0.00 6 1 -0.02 0.02 0.03 -0.21 0.20 0.20 0.20 -0.20 -0.21 7 1 -0.18 -0.18 -0.18 0.23 0.22 0.22 -0.01 0.01 0.00 8 1 -0.20 0.21 -0.20 0.02 -0.03 0.02 0.20 -0.20 0.21 9 6 -0.03 0.00 -0.04 0.00 0.03 -0.03 -0.03 -0.03 0.00 10 1 0.20 0.21 0.20 -0.02 -0.02 -0.03 0.20 0.20 0.21 11 1 -0.03 -0.02 0.02 -0.21 -0.20 0.20 0.20 0.20 -0.21 12 1 0.22 -0.23 0.22 0.18 -0.18 0.18 0.00 -0.01 0.00 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.00 0.04 0.00 0.03 0.03 0.03 0.03 0.00 15 1 0.22 -0.23 -0.22 0.18 -0.18 -0.18 0.01 0.00 0.00 16 1 0.20 0.21 -0.20 -0.02 -0.02 0.03 -0.20 -0.20 0.21 17 1 -0.03 -0.02 -0.02 -0.20 -0.20 -0.20 -0.20 -0.20 -0.21 43 44 45 T2 T2 T2 Frequencies -- 3160.5061 3160.5061 3160.5061 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5016 6.5016 6.5016 IR Inten -- 3.7241 3.7241 3.7241 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.01 0.02 -0.03 -0.02 -0.02 0.04 2 1 -0.01 -0.02 0.02 -0.17 -0.17 0.16 0.24 0.24 -0.23 3 1 -0.25 0.25 0.26 -0.05 0.06 0.05 0.12 -0.13 -0.12 4 1 -0.24 0.24 -0.25 0.11 -0.10 0.10 -0.12 0.12 -0.12 5 6 0.04 -0.04 0.00 0.01 0.02 0.03 0.02 0.02 0.04 6 1 -0.24 0.23 0.24 0.11 -0.10 -0.10 0.13 -0.12 -0.12 7 1 -0.01 -0.03 -0.02 -0.17 -0.17 -0.17 -0.23 -0.23 -0.23 8 1 -0.25 0.26 -0.26 -0.06 0.06 -0.05 -0.11 0.12 -0.11 9 6 0.02 -0.01 0.03 0.04 0.04 0.00 0.02 -0.02 0.04 10 1 -0.10 -0.11 -0.10 -0.24 -0.24 -0.25 -0.11 -0.12 -0.11 11 1 0.06 0.06 -0.05 -0.25 -0.25 0.26 0.13 0.12 -0.12 12 1 -0.17 0.17 -0.17 0.02 -0.01 0.01 -0.23 0.23 -0.23 13 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 -0.03 0.04 0.04 0.00 -0.02 0.02 0.04 15 1 -0.17 0.17 0.16 0.03 -0.01 -0.02 0.23 -0.24 -0.23 16 1 -0.10 -0.11 0.10 -0.23 -0.24 0.24 0.12 0.13 -0.12 17 1 0.06 0.05 0.05 -0.26 -0.25 -0.26 -0.12 -0.12 -0.11 ------------------- - 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 15 and mass 30.97376 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.23900 545.23900 545.23900 X 0.00000 0.42735 0.90409 Y 0.00000 0.90409 -0.42735 Z 1.00000 0.00000 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) 0.15885 0.15885 0.15885 Rotational constants (GHZ): 3.31000 3.31000 3.31000 Zero-point vibrational energy 402134.2 (Joules/Mol) 96.11239 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.71 306.56 306.56 306.56 326.43 (Kelvin) 326.43 388.50 388.50 388.50 884.19 1094.41 1094.41 1094.41 1195.39 1195.39 1195.39 1406.34 1406.34 1458.41 1458.41 1458.41 1962.97 1962.97 1962.97 1994.65 2095.83 2095.83 2095.83 2105.84 2105.84 2132.14 2132.14 2132.14 4408.66 4408.66 4408.66 4411.12 4544.10 4544.10 4544.88 4544.88 4544.88 4547.26 4547.26 4547.26 Zero-point correction= 0.153165 (Hartree/Particle) Thermal correction to Energy= 0.161513 Thermal correction to Enthalpy= 0.162457 Thermal correction to Gibbs Free Energy= 0.124284 Sum of electronic and zero-point Energies= -500.674009 Sum of electronic and thermal Energies= -500.665661 Sum of electronic and thermal Enthalpies= -500.664717 Sum of electronic and thermal Free Energies= -500.702889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.351 30.058 80.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.573 24.097 19.255 Vibration 1 0.633 1.856 2.246 Vibration 2 0.644 1.821 2.017 Vibration 3 0.644 1.821 2.017 Vibration 4 0.644 1.821 2.017 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.681433D-57 -57.166577 -131.630908 Total V=0 0.192402D+14 13.284209 30.588022 Vib (Bot) 0.166102D-68 -68.779624 -158.370937 Vib (Bot) 1 0.106442D+01 0.027115 0.062435 Vib (Bot) 2 0.930995D+00 -0.031053 -0.071502 Vib (Bot) 3 0.930995D+00 -0.031053 -0.071502 Vib (Bot) 4 0.930995D+00 -0.031053 -0.071502 Vib (Bot) 5 0.869296D+00 -0.060833 -0.140072 Vib (Bot) 6 0.869295D+00 -0.060833 -0.140072 Vib (Bot) 7 0.715709D+00 -0.145263 -0.334481 Vib (Bot) 8 0.715709D+00 -0.145263 -0.334481 Vib (Bot) 9 0.715709D+00 -0.145263 -0.334481 Vib (Bot) 10 0.239337D+00 -0.620991 -1.429884 Vib (V=0) 0.468989D+02 1.671162 3.847993 Vib (V=0) 1 0.167601D+01 0.224277 0.516416 Vib (V=0) 2 0.155676D+01 0.192223 0.442610 Vib (V=0) 3 0.155676D+01 0.192223 0.442610 Vib (V=0) 4 0.155676D+01 0.192223 0.442610 Vib (V=0) 5 0.150283D+01 0.176911 0.407352 Vib (V=0) 6 0.150283D+01 0.176911 0.407352 Vib (V=0) 7 0.137306D+01 0.137691 0.317044 Vib (V=0) 8 0.137306D+01 0.137691 0.317044 Vib (V=0) 9 0.137306D+01 0.137691 0.317044 Vib (V=0) 10 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120101D+05 4.079546 9.393501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109817 0.000109817 0.000109817 2 1 -0.000020070 -0.000020070 -0.000013300 3 1 -0.000013300 -0.000020070 -0.000020070 4 1 -0.000020070 -0.000013300 -0.000020070 5 6 -0.000109817 -0.000109817 0.000109817 6 1 0.000020070 0.000013300 -0.000020070 7 1 0.000020070 0.000020070 -0.000013300 8 1 0.000013300 0.000020070 -0.000020070 9 6 0.000109817 -0.000109817 -0.000109817 10 1 -0.000013300 0.000020070 0.000020070 11 1 -0.000020070 0.000013300 0.000020070 12 1 -0.000020070 0.000020070 0.000013300 13 15 0.000000000 0.000000000 0.000000000 14 6 -0.000109817 0.000109817 -0.000109817 15 1 0.000020070 -0.000020070 0.000013300 16 1 0.000013300 -0.000020070 0.000020070 17 1 0.000020070 -0.000013300 0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109817 RMS 0.000055397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00180 0.00180 0.00180 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03906 Eigenvalues --- 0.03934 0.03934 0.03934 0.05296 0.05296 Eigenvalues --- 0.05296 0.06245 0.06245 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11140 Eigenvalues --- 0.11140 0.16047 0.16047 0.16047 0.20361 Eigenvalues --- 0.35931 0.35931 0.35931 0.56671 0.65099 Eigenvalues --- 0.65099 0.65099 0.72814 0.72814 0.72814 Eigenvalues --- 0.83688 0.83688 0.83688 0.86610 0.86610 Angle between quadratic step and forces= 30.90 degrees. ClnCor: largest displacement from symmetrization is 2.15D-11 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 Y1 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 Z1 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 X2 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Y2 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Z2 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 X3 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 Y3 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Z3 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 X4 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Y4 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 Z4 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 X5 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 Y5 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 Z5 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 X6 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Y6 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 Z6 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 X7 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Y7 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Z7 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 X8 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 Y8 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Z8 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 X9 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 Y9 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 Z9 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 X10 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 Y10 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Z10 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 X11 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Y11 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 Z11 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 X12 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Y12 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Z12 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 Y14 1.98156 0.00011 0.00000 0.00034 0.00034 1.98189 Z14 -1.98156 -0.00011 0.00000 -0.00034 -0.00034 -1.98189 X15 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Y15 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Z15 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 X16 -0.80104 0.00001 0.00000 0.00010 0.00010 -0.80094 Y16 3.18050 -0.00002 0.00000 0.00007 0.00007 3.18056 Z16 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 X17 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Y17 0.80104 -0.00001 0.00000 -0.00010 -0.00010 0.80094 Z17 -3.18050 0.00002 0.00000 -0.00007 -0.00007 -3.18056 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.129899D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HJC3917|09-May-2019|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=co nnectivity||[P(CH3)4]+ freq||1,1|C,1.048594,1.048594,1.048594|H,1.6830 47,1.683047,0.423892|H,0.423892,1.683047,1.683047|H,1.683047,0.423892, 1.683047|C,-1.048594,-1.048594,1.048594|H,-1.683047,-0.423892,1.683047 |H,-1.683047,-1.683047,0.423892|H,-0.423892,-1.683047,1.683047|C,1.048 594,-1.048594,-1.048594|H,0.423892,-1.683047,-1.683047|H,1.683047,-0.4 23892,-1.683047|H,1.683047,-1.683047,-0.423892|P,0.,0.,0.|C,-1.048594, 1.048594,-1.048594|H,-1.683047,1.683047,-0.423892|H,-0.423892,1.683047 ,-1.683047|H,-1.683047,0.423892,-1.683047||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-500.8271734|RMSD=7.658e-009|RMSF=5.540e-005|ZeroPoint=0.1 531648|Thermal=0.1615126|Dipole=0.,0.,0.|DipoleDeriv=-0.2697032,0.0055 872,0.0055872,0.0055872,-0.2697032,0.0055872,0.0055872,0.0055872,-0.26 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Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:10:22 2019.