Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2504. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 24-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\PR+\PR+_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- PR+_freq -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04886 1.04886 1.04886 H 1.6837 0.42487 1.6837 H 1.6837 1.6837 0.42487 H 0.42487 1.6837 1.6837 C -1.04886 -1.04886 1.04886 H -1.6837 -0.42487 1.6837 H -1.6837 -1.6837 0.42487 H -0.42487 -1.6837 1.6837 C -1.04886 1.04886 -1.04886 H -0.42487 1.6837 -1.6837 H -1.6837 0.42487 -1.6837 H -1.6837 1.6837 -0.42487 C 1.04886 -1.04886 -1.04886 H 1.6837 -1.6837 -0.42487 H 0.42487 -1.6837 -1.6837 H 1.6837 -0.42487 -1.6837 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048860 1.048860 1.048860 3 1 0 1.683702 0.424873 1.683702 4 1 0 1.683702 1.683702 0.424873 5 1 0 0.424873 1.683702 1.683702 6 6 0 -1.048860 -1.048860 1.048860 7 1 0 -1.683702 -0.424873 1.683702 8 1 0 -1.683702 -1.683702 0.424873 9 1 0 -0.424873 -1.683702 1.683702 10 6 0 -1.048860 1.048860 -1.048860 11 1 0 -0.424873 1.683702 -1.683702 12 1 0 -1.683702 0.424873 -1.683702 13 1 0 -1.683702 1.683702 -0.424873 14 6 0 1.048860 -1.048860 -1.048860 15 1 0 1.683702 -1.683702 -0.424873 16 1 0 0.424873 -1.683702 -1.683702 17 1 0 1.683702 -0.424873 -1.683702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816679 0.000000 3 H 2.418723 1.093347 0.000000 4 H 2.418723 1.093347 1.780253 0.000000 5 H 2.418723 1.093347 1.780253 1.780253 0.000000 6 C 1.816679 2.966624 3.168881 3.914480 3.168881 7 H 2.418723 3.168881 3.472964 4.167751 2.981975 8 H 2.418723 3.914480 4.167751 4.762228 4.167751 9 H 2.418723 3.168881 2.981975 4.167751 3.472964 10 C 1.816679 2.966624 3.914480 3.168881 3.168881 11 H 2.418723 3.168881 4.167751 2.981975 3.472964 12 H 2.418723 3.914480 4.762228 4.167751 4.167751 13 H 2.418723 3.168881 4.167751 3.472964 2.981975 14 C 1.816679 2.966624 3.168881 3.168881 3.914480 15 H 2.418723 3.168881 2.981975 3.472964 4.167751 16 H 2.418723 3.914480 4.167751 4.167751 4.762228 17 H 2.418723 3.168881 3.472964 2.981975 4.167751 6 7 8 9 10 6 C 0.000000 7 H 1.093347 0.000000 8 H 1.093347 1.780253 0.000000 9 H 1.093347 1.780253 1.780253 0.000000 10 C 2.966624 3.168881 3.168881 3.914480 0.000000 11 H 3.914480 4.167751 4.167751 4.762228 1.093347 12 H 3.168881 3.472964 2.981975 4.167751 1.093347 13 H 3.168881 2.981975 3.472964 4.167751 1.093347 14 C 2.966624 3.914480 3.168881 3.168881 2.966624 15 H 3.168881 4.167751 3.472964 2.981975 3.914480 16 H 3.168881 4.167751 2.981975 3.472964 3.168881 17 H 3.914480 4.762228 4.167751 4.167751 3.168881 11 12 13 14 15 11 H 0.000000 12 H 1.780253 0.000000 13 H 1.780253 1.780253 0.000000 14 C 3.168881 3.168881 3.914480 0.000000 15 H 4.167751 4.167751 4.762228 1.093347 0.000000 16 H 3.472964 2.981975 4.167751 1.093347 1.780253 17 H 2.981975 3.472964 4.167751 1.093347 1.780253 16 17 16 H 0.000000 17 H 1.780253 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048860 1.048860 1.048860 3 1 0 1.683702 0.424873 1.683702 4 1 0 1.683702 1.683702 0.424873 5 1 0 0.424873 1.683702 1.683702 6 6 0 -1.048860 -1.048860 1.048860 7 1 0 -1.683702 -0.424873 1.683702 8 1 0 -1.683702 -1.683702 0.424873 9 1 0 -0.424873 -1.683702 1.683702 10 6 0 -1.048860 1.048860 -1.048860 11 1 0 -0.424873 1.683702 -1.683702 12 1 0 -1.683702 0.424873 -1.683702 13 1 0 -1.683702 1.683702 -0.424873 14 6 0 1.048860 -1.048860 -1.048860 15 1 0 1.683702 -1.683702 -0.424873 16 1 0 0.424873 -1.683702 -1.683702 17 1 0 1.683702 -0.424873 -1.683702 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079240 3.3079240 3.3079240 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 262.6410806592 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) = -500.827171461 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 0.10536759D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.23D-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 2.68D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.56D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 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 -- -77.34287 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11016 -0.11016 -0.11016 -0.10152 -0.05118 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29666 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47398 0.56977 Alpha virt. eigenvalues -- 0.56977 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81599 0.81599 0.81599 1.09560 Alpha virt. eigenvalues -- 1.09560 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23841 1.30713 1.30713 1.50560 1.50560 Alpha virt. eigenvalues -- 1.50560 1.75086 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88011 1.93271 1.93271 1.93271 1.96512 Alpha virt. eigenvalues -- 1.96512 1.96512 2.14668 2.14668 2.14668 Alpha virt. eigenvalues -- 2.19081 2.19081 2.19081 2.19383 2.19383 Alpha virt. eigenvalues -- 2.41973 2.47518 2.47518 2.47518 2.61124 Alpha virt. eigenvalues -- 2.61124 2.65355 2.65355 2.65355 2.67375 Alpha virt. eigenvalues -- 2.67375 2.67375 2.95804 3.00633 3.00633 Alpha virt. eigenvalues -- 3.00633 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25157 3.25157 3.25157 3.34978 Alpha virt. eigenvalues -- 4.26244 4.27334 4.27334 4.27334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34287 -10.37615 -10.37615 -10.37615 -10.37615 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 8 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 9 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 12 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 13 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 14 5XX 0.00945 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00945 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 23 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 24 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 27 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 28 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 29 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 30 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 32 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 33 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 34 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 36 2S -0.00033 0.00082 0.00157 0.00082 0.00047 37 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 38 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 39 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 40 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 41 2S -0.00033 0.00157 0.00082 0.00082 0.00047 42 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 43 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 44 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 45 5 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 46 2S -0.00033 0.00082 0.00082 0.00157 0.00047 47 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 48 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 49 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 50 6 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 51 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 52 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 53 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 54 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 55 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 56 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00134 57 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 58 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 59 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 60 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 61 4ZZ -0.00004 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0.09548 132 3PX 0.00000 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 0.20910 136 2S -0.00886 0.00013 0.00008 0.00000 0.08935 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 0.09548 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 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21044 7 3PX 0.79622 8 3PY 0.79622 9 3PZ 0.79622 10 4S 0.15007 11 4PX 0.13223 12 4PY 0.13223 13 4PZ 0.13223 14 5XX 0.00066 15 5YY 0.00066 16 5ZZ 0.00066 17 5XY 0.05760 18 5XZ 0.05760 19 5YZ 0.05760 20 2 C 1S 1.99197 21 2S 0.68070 22 2PX 0.71149 23 2PY 0.71149 24 2PZ 0.71149 25 3S 0.69090 26 3PX 0.34142 27 3PY 0.34142 28 3PZ 0.34142 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51535 36 2S 0.27860 37 3PX 0.00442 38 3PY 0.00399 39 3PZ 0.00442 40 4 H 1S 0.51535 41 2S 0.27860 42 3PX 0.00442 43 3PY 0.00442 44 3PZ 0.00399 45 5 H 1S 0.51535 46 2S 0.27860 47 3PX 0.00399 48 3PY 0.00442 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68070 52 2PX 0.71149 53 2PY 0.71149 54 2PZ 0.71149 55 3S 0.69090 56 3PX 0.34142 57 3PY 0.34142 58 3PZ 0.34142 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51535 66 2S 0.27860 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51535 71 2S 0.27860 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51535 76 2S 0.27860 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68070 82 2PX 0.71149 83 2PY 0.71149 84 2PZ 0.71149 85 3S 0.69090 86 3PX 0.34142 87 3PY 0.34142 88 3PZ 0.34142 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51535 96 2S 0.27860 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51535 101 2S 0.27860 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51535 106 2S 0.27860 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68070 112 2PX 0.71149 113 2PY 0.71149 114 2PZ 0.71149 115 3S 0.69090 116 3PX 0.34142 117 3PY 0.34142 118 3PZ 0.34142 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 0.51535 126 2S 0.27860 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51535 131 2S 0.27860 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51535 136 2S 0.27860 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.151911 0.345208 -0.021444 -0.021444 -0.021444 0.345208 2 C 0.345208 5.135583 0.377498 0.377498 0.377498 -0.032231 3 H -0.021444 0.377498 0.484089 -0.016371 -0.016371 -0.001793 4 H -0.021444 0.377498 -0.016371 0.484089 -0.016371 0.001666 5 H -0.021444 0.377498 -0.016371 -0.016371 0.484089 -0.001793 6 C 0.345208 -0.032231 -0.001793 0.001666 -0.001793 5.135583 7 H -0.021444 -0.001793 -0.000137 0.000006 0.000785 0.377498 8 H -0.021444 0.001666 0.000006 -0.000029 0.000006 0.377498 9 H -0.021444 -0.001793 0.000785 0.000006 -0.000137 0.377498 10 C 0.345208 -0.032231 0.001666 -0.001793 -0.001793 -0.032231 11 H -0.021444 -0.001793 0.000006 0.000785 -0.000137 0.001666 12 H -0.021444 0.001666 -0.000029 0.000006 0.000006 -0.001793 13 H -0.021444 -0.001793 0.000006 -0.000137 0.000785 -0.001793 14 C 0.345208 -0.032231 -0.001793 -0.001793 0.001666 -0.032231 15 H -0.021444 -0.001793 0.000785 -0.000137 0.000006 -0.001793 16 H -0.021444 0.001666 0.000006 0.000006 -0.000029 -0.001793 17 H -0.021444 -0.001793 -0.000137 0.000785 0.000006 0.001666 7 8 9 10 11 12 1 P -0.021444 -0.021444 -0.021444 0.345208 -0.021444 -0.021444 2 C -0.001793 0.001666 -0.001793 -0.032231 -0.001793 0.001666 3 H -0.000137 0.000006 0.000785 0.001666 0.000006 -0.000029 4 H 0.000006 -0.000029 0.000006 -0.001793 0.000785 0.000006 5 H 0.000785 0.000006 -0.000137 -0.001793 -0.000137 0.000006 6 C 0.377498 0.377498 0.377498 -0.032231 0.001666 -0.001793 7 H 0.484089 -0.016371 -0.016371 -0.001793 0.000006 -0.000137 8 H -0.016371 0.484089 -0.016371 -0.001793 0.000006 0.000785 9 H -0.016371 -0.016371 0.484089 0.001666 -0.000029 0.000006 10 C -0.001793 -0.001793 0.001666 5.135583 0.377498 0.377498 11 H 0.000006 0.000006 -0.000029 0.377498 0.484089 -0.016371 12 H -0.000137 0.000785 0.000006 0.377498 -0.016371 0.484089 13 H 0.000785 -0.000137 0.000006 0.377498 -0.016371 -0.016371 14 C 0.001666 -0.001793 -0.001793 -0.032231 -0.001793 -0.001793 15 H 0.000006 -0.000137 0.000785 0.001666 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001793 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001793 0.000785 -0.000137 13 14 15 16 17 1 P -0.021444 0.345208 -0.021444 -0.021444 -0.021444 2 C -0.001793 -0.032231 -0.001793 0.001666 -0.001793 3 H 0.000006 -0.001793 0.000785 0.000006 -0.000137 4 H -0.000137 -0.001793 -0.000137 0.000006 0.000785 5 H 0.000785 0.001666 0.000006 -0.000029 0.000006 6 C -0.001793 -0.032231 -0.001793 -0.001793 0.001666 7 H 0.000785 0.001666 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001793 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001793 0.000785 -0.000137 0.000006 10 C 0.377498 -0.032231 0.001666 -0.001793 -0.001793 11 H -0.016371 -0.001793 0.000006 -0.000137 0.000785 12 H -0.016371 -0.001793 0.000006 0.000785 -0.000137 13 H 0.484089 0.001666 -0.000029 0.000006 0.000006 14 C 0.001666 5.135583 0.377498 0.377498 0.377498 15 H -0.000029 0.377498 0.484089 -0.016371 -0.016371 16 H 0.000006 0.377498 -0.016371 0.484089 -0.016371 17 H 0.000006 0.377498 -0.016371 -0.016371 0.484089 Mulliken charges: 1 1 P 0.724592 2 C -0.510835 3 H 0.193229 4 H 0.193229 5 H 0.193229 6 C -0.510835 7 H 0.193229 8 H 0.193229 9 H 0.193229 10 C -0.510835 11 H 0.193229 12 H 0.193229 13 H 0.193229 14 C -0.510835 15 H 0.193229 16 H 0.193229 17 H 0.193229 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724592 2 C 0.068852 6 C 0.068852 10 C 0.068852 14 C 0.068852 APT charges: 1 1 P 1.254601 2 C -0.269686 3 H 0.068679 4 H 0.068679 5 H 0.068679 6 C -0.269686 7 H 0.068679 8 H 0.068679 9 H 0.068679 10 C -0.269686 11 H 0.068679 12 H 0.068679 13 H 0.068679 14 C -0.269686 15 H 0.068679 16 H 0.068679 17 H 0.068679 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.254601 2 C -0.063650 6 C -0.063650 10 C -0.063650 14 C -0.063650 Electronic spatial extent (au): = 603.2790 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= -31.2608 YY= -31.2608 ZZ= -31.2608 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= 1.9944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9113 YYYY= -246.9113 ZZZZ= -246.9113 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4076 XXZZ= -74.4076 YYZZ= -74.4076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626410806592D+02 E-N=-1.693497991104D+03 KE= 4.978514840193D+02 Symmetry A KE= 2.853334957052D+02 Symmetry B1 KE= 7.083932943805D+01 Symmetry B2 KE= 7.083932943805D+01 Symmetry B3 KE= 7.083932943805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342866 106.043711 2 (T2)--O -10.376154 15.881652 3 (T2)--O -10.376154 15.881652 4 (T2)--O -10.376154 15.881652 5 (A1)--O -10.376149 15.882462 6 (A1)--O -6.808266 15.682474 7 (T2)--O -4.969810 14.704893 8 (T2)--O -4.969810 14.704893 9 (T2)--O -4.969810 14.704893 10 (A1)--O -0.992654 1.499231 11 (T2)--O -0.890806 1.374053 12 (T2)--O -0.890806 1.374053 13 (T2)--O -0.890806 1.374053 14 (A1)--O -0.733029 1.627622 15 (T2)--O -0.633696 1.029738 16 (T2)--O -0.633696 1.029738 17 (T2)--O -0.633696 1.029738 18 (E)--O -0.602212 0.965624 19 (E)--O -0.602212 0.965624 20 (T1)--O -0.578728 1.048077 21 (T1)--O -0.578728 1.048077 22 (T1)--O -0.578728 1.048077 23 (T2)--O -0.539273 1.381252 24 (T2)--O -0.539273 1.381252 25 (T2)--O -0.539273 1.381252 26 (T2)--V -0.110158 1.504340 27 (T2)--V -0.110158 1.504340 28 (T2)--V -0.110158 1.504340 29 (A1)--V -0.101516 0.893378 30 (A1)--V -0.051176 2.726060 31 (E)--V -0.041311 0.829244 32 (E)--V -0.041311 0.829244 33 (T2)--V -0.038224 0.862979 34 (T2)--V -0.038224 0.862979 35 (T2)--V -0.038224 0.862979 36 (T2)--V 0.006349 1.143229 37 (T2)--V 0.006349 1.143229 38 (T2)--V 0.006349 1.143229 39 (T1)--V 0.025548 1.012229 40 (T1)--V 0.025548 1.012229 41 (T1)--V 0.025548 1.012229 42 (T2)--V 0.197182 1.952628 43 (T2)--V 0.197182 1.952628 44 (T2)--V 0.197182 1.952628 45 (E)--V 0.247573 1.735158 46 (E)--V 0.247573 1.735158 47 (A1)--V 0.296662 1.650241 48 (T2)--V 0.435796 1.925152 49 (T2)--V 0.435796 1.925152 50 (T2)--V 0.435796 1.925152 51 (T2)--V 0.467456 1.878352 52 (T2)--V 0.467456 1.878352 53 (T2)--V 0.467456 1.878352 54 (A1)--V 0.473981 1.859355 55 (E)--V 0.569770 1.891059 56 (E)--V 0.569770 1.891059 57 (T1)--V 0.576849 1.779319 58 (T1)--V 0.576849 1.779319 59 (T1)--V 0.576849 1.779319 60 (T2)--V 0.685457 2.264858 61 (T2)--V 0.685457 2.264858 62 (T2)--V 0.685457 2.264858 63 (T1)--V 0.697377 2.477583 64 (T1)--V 0.697377 2.477583 65 (T1)--V 0.697377 2.477583 66 (A1)--V 0.711067 2.552009 67 (T2)--V 0.716056 2.657645 68 (T2)--V 0.716056 2.657645 69 (T2)--V 0.716056 2.657645 70 (E)--V 0.741015 2.421966 71 (E)--V 0.741015 2.421966 72 (T2)--V 0.815991 2.752117 73 (T2)--V 0.815991 2.752117 74 (T2)--V 0.815991 2.752117 75 (T2)--V 1.095604 2.254446 76 (T2)--V 1.095604 2.254446 77 (T2)--V 1.095604 2.254446 78 (T1)--V 1.228239 2.454455 79 (T1)--V 1.228239 2.454455 80 (T1)--V 1.228239 2.454455 81 (A1)--V 1.238411 2.315034 82 (E)--V 1.307128 2.553825 83 (E)--V 1.307128 2.553825 84 (T2)--V 1.505601 2.729074 85 (T2)--V 1.505601 2.729074 86 (T2)--V 1.505601 2.729074 87 (A1)--V 1.750864 3.727764 88 (T1)--V 1.852357 2.841536 89 (T1)--V 1.852357 2.841536 90 (T1)--V 1.852357 2.841536 91 (A2)--V 1.853334 2.835616 92 (E)--V 1.874334 3.113436 93 (E)--V 1.874334 3.113436 94 (T2)--V 1.880106 3.197323 95 (T2)--V 1.880106 3.197323 96 (T2)--V 1.880106 3.197323 97 (T1)--V 1.932708 3.277262 98 (T1)--V 1.932708 3.277262 99 (T1)--V 1.932708 3.277262 100 (T2)--V 1.965124 3.590989 101 (T2)--V 1.965124 3.590989 102 (T2)--V 1.965124 3.590989 103 (T1)--V 2.146684 3.208321 104 (T1)--V 2.146684 3.208321 105 (T1)--V 2.146684 3.208321 106 (T2)--V 2.190812 3.327555 107 (T2)--V 2.190812 3.327555 108 (T2)--V 2.190812 3.327555 109 (E)--V 2.193828 3.378790 110 (E)--V 2.193828 3.378790 111 (A1)--V 2.419731 3.507117 112 (T2)--V 2.475184 3.540544 113 (T2)--V 2.475184 3.540544 114 (T2)--V 2.475184 3.540544 115 (E)--V 2.611243 3.783775 116 (E)--V 2.611243 3.783775 117 (T1)--V 2.653552 3.780482 118 (T1)--V 2.653552 3.780482 119 (T1)--V 2.653552 3.780482 120 (T2)--V 2.673746 3.825183 121 (T2)--V 2.673746 3.825183 122 (T2)--V 2.673746 3.825183 123 (A1)--V 2.958045 5.191268 124 (T2)--V 3.006329 4.925502 125 (T2)--V 3.006329 4.925502 126 (T2)--V 3.006329 4.925502 127 (T2)--V 3.224530 5.072965 128 (T2)--V 3.224530 5.072965 129 (T2)--V 3.224530 5.072965 130 (E)--V 3.243227 5.075834 131 (E)--V 3.243227 5.075834 132 (T1)--V 3.251568 5.054980 133 (T1)--V 3.251568 5.054980 134 (T1)--V 3.251568 5.054980 135 (A1)--V 3.349779 10.516116 136 (A1)--V 4.262443 9.986875 137 (T2)--V 4.273336 10.004912 138 (T2)--V 4.273336 10.004912 139 (T2)--V 4.273336 10.004912 Total kinetic energy from orbitals= 4.978514840193D+02 Exact polarizability: 60.542 0.000 60.542 0.000 0.000 60.542 Approx polarizability: 83.320 0.000 83.320 0.000 0.000 83.320 ******************************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: PR+_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 P 1 S Cor( 1S) 2.00000 -76.49193 2 P 1 S Cor( 2S) 1.99865 -7.46634 3 P 1 S Val( 3S) 1.03719 -0.56903 4 P 1 S Ryd( 4S) 0.00204 0.50107 5 P 1 S Ryd( 5S) 0.00000 3.25247 6 P 1 px Cor( 2p) 1.99983 -4.96019 7 P 1 px Val( 3p) 0.75057 -0.24756 8 P 1 px Ryd( 4p) 0.00056 0.22886 9 P 1 py Cor( 2p) 1.99983 -4.96019 10 P 1 py Val( 3p) 0.75057 -0.24756 11 P 1 py Ryd( 4p) 0.00056 0.22886 12 P 1 pz Cor( 2p) 1.99983 -4.96019 13 P 1 pz Val( 3p) 0.75057 -0.24756 14 P 1 pz Ryd( 4p) 0.00056 0.22886 15 P 1 dxy Ryd( 3d) 0.01132 0.87814 16 P 1 dxz Ryd( 3d) 0.01132 0.87814 17 P 1 dyz Ryd( 3d) 0.01132 0.87814 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65123 19 P 1 dz2 Ryd( 3d) 0.00448 0.65123 20 C 2 S Cor( 1S) 1.99942 -10.25533 21 C 2 S Val( 2S) 1.20604 -0.52902 22 C 2 S Ryd( 3S) 0.00141 1.00830 23 C 2 S Ryd( 4S) 0.00001 4.10814 24 C 2 px Val( 2p) 1.28194 -0.31704 25 C 2 px Ryd( 3p) 0.00146 0.49000 26 C 2 py Val( 2p) 1.28194 -0.31704 27 C 2 py Ryd( 3p) 0.00146 0.49000 28 C 2 pz Val( 2p) 1.28194 -0.31704 29 C 2 pz Ryd( 3p) 0.00146 0.49000 30 C 2 dxy Ryd( 3d) 0.00094 2.23926 31 C 2 dxz Ryd( 3d) 0.00094 2.23926 32 C 2 dyz Ryd( 3d) 0.00094 2.23926 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75457 34 C 2 dz2 Ryd( 3d) 0.00010 1.75457 35 H 3 S Val( 1S) 0.70112 -0.07625 36 H 3 S Ryd( 2S) 0.00056 0.49628 37 H 3 px Ryd( 2p) 0.00017 2.37132 38 H 3 py Ryd( 2p) 0.00014 2.35299 39 H 3 pz Ryd( 2p) 0.00017 2.37132 40 H 4 S Val( 1S) 0.70112 -0.07625 41 H 4 S Ryd( 2S) 0.00056 0.49628 42 H 4 px Ryd( 2p) 0.00017 2.37132 43 H 4 py Ryd( 2p) 0.00017 2.37132 44 H 4 pz Ryd( 2p) 0.00014 2.35299 45 H 5 S Val( 1S) 0.70112 -0.07625 46 H 5 S Ryd( 2S) 0.00056 0.49628 47 H 5 px Ryd( 2p) 0.00014 2.35299 48 H 5 py Ryd( 2p) 0.00017 2.37132 49 H 5 pz Ryd( 2p) 0.00017 2.37132 50 C 6 S Cor( 1S) 1.99942 -10.25533 51 C 6 S Val( 2S) 1.20604 -0.52902 52 C 6 S Ryd( 3S) 0.00141 1.00830 53 C 6 S Ryd( 4S) 0.00001 4.10814 54 C 6 px Val( 2p) 1.28194 -0.31704 55 C 6 px Ryd( 3p) 0.00146 0.49000 56 C 6 py Val( 2p) 1.28194 -0.31704 57 C 6 py Ryd( 3p) 0.00146 0.49000 58 C 6 pz Val( 2p) 1.28194 -0.31704 59 C 6 pz Ryd( 3p) 0.00146 0.49000 60 C 6 dxy Ryd( 3d) 0.00094 2.23926 61 C 6 dxz Ryd( 3d) 0.00094 2.23926 62 C 6 dyz Ryd( 3d) 0.00094 2.23926 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75457 64 C 6 dz2 Ryd( 3d) 0.00010 1.75457 65 H 7 S Val( 1S) 0.70112 -0.07625 66 H 7 S Ryd( 2S) 0.00056 0.49628 67 H 7 px Ryd( 2p) 0.00017 2.37132 68 H 7 py Ryd( 2p) 0.00014 2.35299 69 H 7 pz Ryd( 2p) 0.00017 2.37132 70 H 8 S Val( 1S) 0.70112 -0.07625 71 H 8 S Ryd( 2S) 0.00056 0.49628 72 H 8 px Ryd( 2p) 0.00017 2.37132 73 H 8 py Ryd( 2p) 0.00017 2.37132 74 H 8 pz Ryd( 2p) 0.00014 2.35299 75 H 9 S Val( 1S) 0.70112 -0.07625 76 H 9 S Ryd( 2S) 0.00056 0.49628 77 H 9 px Ryd( 2p) 0.00014 2.35299 78 H 9 py Ryd( 2p) 0.00017 2.37132 79 H 9 pz Ryd( 2p) 0.00017 2.37132 80 C 10 S Cor( 1S) 1.99942 -10.25533 81 C 10 S Val( 2S) 1.20604 -0.52902 82 C 10 S Ryd( 3S) 0.00141 1.00830 83 C 10 S Ryd( 4S) 0.00001 4.10814 84 C 10 px Val( 2p) 1.28194 -0.31704 85 C 10 px Ryd( 3p) 0.00146 0.49000 86 C 10 py Val( 2p) 1.28194 -0.31704 87 C 10 py Ryd( 3p) 0.00146 0.49000 88 C 10 pz Val( 2p) 1.28194 -0.31704 89 C 10 pz Ryd( 3p) 0.00146 0.49000 90 C 10 dxy Ryd( 3d) 0.00094 2.23926 91 C 10 dxz Ryd( 3d) 0.00094 2.23926 92 C 10 dyz Ryd( 3d) 0.00094 2.23926 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75457 94 C 10 dz2 Ryd( 3d) 0.00010 1.75457 95 H 11 S Val( 1S) 0.70112 -0.07625 96 H 11 S Ryd( 2S) 0.00056 0.49628 97 H 11 px Ryd( 2p) 0.00014 2.35299 98 H 11 py Ryd( 2p) 0.00017 2.37132 99 H 11 pz Ryd( 2p) 0.00017 2.37132 100 H 12 S Val( 1S) 0.70112 -0.07625 101 H 12 S Ryd( 2S) 0.00056 0.49628 102 H 12 px Ryd( 2p) 0.00017 2.37132 103 H 12 py Ryd( 2p) 0.00014 2.35299 104 H 12 pz Ryd( 2p) 0.00017 2.37132 105 H 13 S Val( 1S) 0.70112 -0.07625 106 H 13 S Ryd( 2S) 0.00056 0.49628 107 H 13 px Ryd( 2p) 0.00017 2.37132 108 H 13 py Ryd( 2p) 0.00017 2.37132 109 H 13 pz Ryd( 2p) 0.00014 2.35299 110 C 14 S Cor( 1S) 1.99942 -10.25533 111 C 14 S Val( 2S) 1.20604 -0.52902 112 C 14 S Ryd( 3S) 0.00141 1.00830 113 C 14 S Ryd( 4S) 0.00001 4.10814 114 C 14 px Val( 2p) 1.28194 -0.31704 115 C 14 px Ryd( 3p) 0.00146 0.49000 116 C 14 py Val( 2p) 1.28194 -0.31704 117 C 14 py Ryd( 3p) 0.00146 0.49000 118 C 14 pz Val( 2p) 1.28194 -0.31704 119 C 14 pz Ryd( 3p) 0.00146 0.49000 120 C 14 dxy Ryd( 3d) 0.00094 2.23926 121 C 14 dxz Ryd( 3d) 0.00094 2.23926 122 C 14 dyz Ryd( 3d) 0.00094 2.23926 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75457 124 C 14 dz2 Ryd( 3d) 0.00010 1.75457 125 H 15 S Val( 1S) 0.70112 -0.07625 126 H 15 S Ryd( 2S) 0.00056 0.49628 127 H 15 px Ryd( 2p) 0.00017 2.37132 128 H 15 py Ryd( 2p) 0.00017 2.37132 129 H 15 pz Ryd( 2p) 0.00014 2.35299 130 H 16 S Val( 1S) 0.70112 -0.07625 131 H 16 S Ryd( 2S) 0.00056 0.49628 132 H 16 px Ryd( 2p) 0.00014 2.35299 133 H 16 py Ryd( 2p) 0.00017 2.37132 134 H 16 pz Ryd( 2p) 0.00017 2.37132 135 H 17 S Val( 1S) 0.70112 -0.07625 136 H 17 S Ryd( 2S) 0.00056 0.49628 137 H 17 px Ryd( 2p) 0.00017 2.37132 138 H 17 py Ryd( 2p) 0.00014 2.35299 139 H 17 pz Ryd( 2p) 0.00017 2.37132 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66631 9.99814 3.28891 0.04665 13.33369 C 2 -1.06009 1.99942 5.05185 0.00882 7.06009 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 H 5 0.29784 0.00000 0.70112 0.00104 0.70216 C 6 -1.06009 1.99942 5.05185 0.00882 7.06009 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 H 9 0.29784 0.00000 0.70112 0.00104 0.70216 C 10 -1.06009 1.99942 5.05185 0.00882 7.06009 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 H 13 0.29784 0.00000 0.70112 0.00104 0.70216 C 14 -1.06009 1.99942 5.05185 0.00882 7.06009 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 H 17 0.29784 0.00000 0.70112 0.00104 0.70216 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) 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 49.72329 0.27671 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 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.44%) 0.6359* P 1 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 ( 59.56%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.44%) 0.6359* P 1 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 ( 59.56%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.44%) 0.6359* P 1 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 ( 59.56%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.44%) 0.6359* P 1 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 ( 59.56%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98386) BD ( 1) C 2 - H 3 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 6. (1.98386) BD ( 1) C 2 - H 4 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 7. (1.98386) BD ( 1) C 2 - H 5 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 8. (1.98386) BD ( 1) C 6 - H 7 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98386) BD ( 1) C 6 - H 8 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98386) BD ( 1) C 6 - H 9 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98386) BD ( 1) C 10 - H 11 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98386) BD ( 1) C 10 - H 12 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98386) BD ( 1) C 10 - H 13 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98386) BD ( 1) C 14 - H 15 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98386) BD ( 1) C 14 - H 16 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98386) BD ( 1) C 14 - H 17 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 17. (2.00000) CR ( 1) P 1 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 18. (1.99865) CR ( 2) P 1 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 19. (1.99983) CR ( 3) P 1 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 20. (1.99983) CR ( 4) P 1 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 21. (1.99983) CR ( 5) P 1 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 22. (1.99942) CR ( 1) C 2 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 23. (1.99942) CR ( 1) C 6 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 24. (1.99942) CR ( 1) C 10 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 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. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00448) RY*( 4) P 1 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 30. (0.00448) RY*( 5) P 1 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 31. (0.00204) RY*( 6) P 1 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 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 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 0.1783 -0.1752 0.1435 0.0021 38. (0.00094) RY*( 3) C 2 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 0.2041 -0.0994 -0.1047 0.0021 -0.1435 39. (0.00016) RY*( 4) C 2 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 47. (0.00007) RY*( 2) H 3 s( 4.56%)p20.95( 95.44%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 51. (0.00007) RY*( 2) H 4 s( 4.56%)p20.95( 95.44%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 55. (0.00007) RY*( 2) H 5 s( 4.56%)p20.95( 95.44%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 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 0.1783 -0.1752 -0.1435 -0.0021 60. (0.00094) RY*( 3) C 6 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 0.2041 0.0994 0.1047 0.0021 -0.1435 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 69. (0.00007) RY*( 2) H 7 s( 4.56%)p20.95( 95.44%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 73. (0.00007) RY*( 2) H 8 s( 4.56%)p20.95( 95.44%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 77. (0.00007) RY*( 2) H 9 s( 4.56%)p20.95( 95.44%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 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 0.1783 0.1752 0.1435 0.0021 82. (0.00094) RY*( 3) C 10 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 0.2041 0.0994 -0.1047 -0.0021 0.1435 83. (0.00016) RY*( 4) C 10 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 91. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 95.44%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 95. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 99. (0.00007) RY*( 2) H 13 s( 4.56%)p20.95( 95.44%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 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 0.1783 0.1752 -0.1435 -0.0021 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 0.2041 -0.0994 0.1047 -0.0021 0.1435 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 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( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.79( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 113. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 117. (0.00007) RY*( 2) H 16 s( 4.56%)p20.95( 95.44%) 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 121. (0.00007) RY*( 2) H 17 s( 4.56%)p20.95( 95.44%) 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. (0.04344) BD*( 1) P 1 - C 2 ( 59.56%) 0.7718* P 1 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 ( 40.44%) -0.6359* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04344) BD*( 1) P 1 - C 6 ( 59.56%) 0.7718* P 1 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 ( 40.44%) -0.6359* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04344) BD*( 1) P 1 - C 10 ( 59.56%) 0.7718* P 1 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 ( 40.44%) -0.6359* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04344) BD*( 1) P 1 - C 14 ( 59.56%) 0.7718* P 1 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 ( 40.44%) -0.6359* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -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 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.79%) -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 ======================================================================================== 5. BD ( 1) C 2 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 134.5 54.0 133.4 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.59 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.59 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.59 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.59 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.59 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.59 0.82 0.032 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.59 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.59 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.59 0.82 0.032 3. BD ( 1) P 1 - C 10 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.59 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.59 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.59 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 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) P 1 - C 2 1.98030 -0.78603 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78603 124(g),126(g),127(g),129(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78603 124(g),125(g),127(g),128(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78603 124(g),125(g),126(g),130(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98386 -0.69144 126(v) 6. BD ( 1) C 2 - H 4 1.98386 -0.69144 125(v) 7. BD ( 1) C 2 - H 5 1.98386 -0.69144 127(v) 8. BD ( 1) C 6 - H 7 1.98386 -0.69144 127(v) 9. BD ( 1) C 6 - H 8 1.98386 -0.69144 124(v) 10. BD ( 1) C 6 - H 9 1.98386 -0.69144 126(v) 11. BD ( 1) C 10 - H 11 1.98386 -0.69144 125(v) 12. BD ( 1) C 10 - H 12 1.98386 -0.69144 124(v) 13. BD ( 1) C 10 - H 13 1.98386 -0.69144 127(v) 14. BD ( 1) C 14 - H 15 1.98386 -0.69144 126(v) 15. BD ( 1) C 14 - H 16 1.98386 -0.69144 124(v) 16. BD ( 1) C 14 - H 17 1.98386 -0.69144 125(v) 17. CR ( 1) P 1 2.00000 -76.49193 18. CR ( 2) P 1 1.99865 -7.46609 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96020 20. CR ( 4) P 1 1.99983 -4.96020 21. CR ( 5) P 1 1.99983 -4.96020 22. CR ( 1) C 2 1.99942 -10.25531 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25531 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25531 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25531 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85483 27. RY*( 2) P 1 0.00546 0.85483 28. RY*( 3) P 1 0.00546 0.85483 29. RY*( 4) P 1 0.00448 0.65123 30. RY*( 5) P 1 0.00448 0.65123 31. RY*( 6) P 1 0.00204 0.50080 32. RY*( 7) P 1 0.00048 0.22987 33. RY*( 8) P 1 0.00048 0.22987 34. RY*( 9) P 1 0.00048 0.22987 35. RY*( 10) P 1 0.00000 3.25247 36. RY*( 1) C 2 0.00114 0.96551 37. RY*( 2) C 2 0.00094 0.65371 38. RY*( 3) C 2 0.00094 0.65371 39. RY*( 4) C 2 0.00016 0.83852 40. RY*( 5) C 2 0.00001 4.05529 41. RY*( 6) C 2 0.00001 2.03294 42. RY*( 7) C 2 0.00001 2.04842 43. RY*( 8) C 2 0.00001 2.05960 44. RY*( 9) C 2 0.00001 1.74770 45. RY*( 10) C 2 0.00001 1.74767 46. RY*( 1) H 3 0.00059 0.56835 47. RY*( 2) H 3 0.00007 2.06291 48. RY*( 3) H 3 0.00005 2.14035 49. RY*( 4) H 3 0.00000 2.81557 50. RY*( 1) H 4 0.00059 0.56835 51. RY*( 2) H 4 0.00007 2.06291 52. RY*( 3) H 4 0.00005 2.14035 53. RY*( 4) H 4 0.00000 2.81557 54. RY*( 1) H 5 0.00059 0.56835 55. RY*( 2) H 5 0.00007 2.06291 56. RY*( 3) H 5 0.00005 2.14035 57. RY*( 4) H 5 0.00000 2.81557 58. RY*( 1) C 6 0.00114 0.96551 59. RY*( 2) C 6 0.00094 0.65371 60. RY*( 3) C 6 0.00094 0.65371 61. RY*( 4) C 6 0.00016 0.83852 62. RY*( 5) C 6 0.00001 4.05529 63. RY*( 6) C 6 0.00001 2.03294 64. RY*( 7) C 6 0.00001 2.04842 65. RY*( 8) C 6 0.00001 2.05960 66. RY*( 9) C 6 0.00001 1.74770 67. RY*( 10) C 6 0.00001 1.74767 68. RY*( 1) H 7 0.00059 0.56835 69. RY*( 2) H 7 0.00007 2.06291 70. RY*( 3) H 7 0.00005 2.14035 71. RY*( 4) H 7 0.00000 2.81557 72. RY*( 1) H 8 0.00059 0.56835 73. RY*( 2) H 8 0.00007 2.06291 74. RY*( 3) H 8 0.00005 2.14035 75. RY*( 4) H 8 0.00000 2.81557 76. RY*( 1) H 9 0.00059 0.56835 77. RY*( 2) H 9 0.00007 2.06291 78. RY*( 3) H 9 0.00005 2.14035 79. RY*( 4) H 9 0.00000 2.81557 80. RY*( 1) C 10 0.00114 0.96551 81. RY*( 2) C 10 0.00094 0.65371 82. RY*( 3) C 10 0.00094 0.65371 83. RY*( 4) C 10 0.00016 0.83852 84. RY*( 5) C 10 0.00001 4.05529 85. RY*( 6) C 10 0.00001 2.03294 86. RY*( 7) C 10 0.00001 2.04842 87. RY*( 8) C 10 0.00001 2.05960 88. RY*( 9) C 10 0.00001 1.74770 89. RY*( 10) C 10 0.00001 1.74767 90. RY*( 1) H 11 0.00059 0.56835 91. RY*( 2) H 11 0.00007 2.06291 92. RY*( 3) H 11 0.00005 2.14035 93. RY*( 4) H 11 0.00000 2.81557 94. RY*( 1) H 12 0.00059 0.56835 95. RY*( 2) H 12 0.00007 2.06291 96. RY*( 3) H 12 0.00005 2.14035 97. RY*( 4) H 12 0.00000 2.81557 98. RY*( 1) H 13 0.00059 0.56835 99. RY*( 2) H 13 0.00007 2.06291 100. RY*( 3) H 13 0.00005 2.14035 101. RY*( 4) H 13 0.00000 2.81557 102. RY*( 1) C 14 0.00114 0.96551 103. RY*( 2) C 14 0.00094 0.65371 104. RY*( 3) C 14 0.00094 0.65371 105. RY*( 4) C 14 0.00016 0.83852 106. RY*( 5) C 14 0.00001 4.05529 107. RY*( 6) C 14 0.00001 2.03294 108. RY*( 7) C 14 0.00001 2.04842 109. RY*( 8) C 14 0.00001 2.05960 110. RY*( 9) C 14 0.00001 1.74770 111. RY*( 10) C 14 0.00001 1.74767 112. RY*( 1) H 15 0.00059 0.56835 113. RY*( 2) H 15 0.00007 2.06291 114. RY*( 3) H 15 0.00005 2.14035 115. RY*( 4) H 15 0.00000 2.81557 116. RY*( 1) H 16 0.00059 0.56835 117. RY*( 2) H 16 0.00007 2.06291 118. RY*( 3) H 16 0.00005 2.14035 119. RY*( 4) H 16 0.00000 2.81557 120. RY*( 1) H 17 0.00059 0.56835 121. RY*( 2) H 17 0.00007 2.06291 122. RY*( 3) H 17 0.00005 2.14035 123. RY*( 4) H 17 0.00000 2.81557 124. BD*( 1) P 1 - C 2 0.04344 0.03205 125. BD*( 1) P 1 - C 6 0.04344 0.03205 126. BD*( 1) P 1 - C 10 0.04344 0.03205 127. BD*( 1) P 1 - C 14 0.04344 0.03205 128. BD*( 1) C 2 - H 3 0.00439 0.27756 129. BD*( 1) C 2 - H 4 0.00439 0.27756 130. BD*( 1) C 2 - H 5 0.00439 0.27756 131. BD*( 1) C 6 - H 7 0.00439 0.27756 132. BD*( 1) C 6 - H 8 0.00439 0.27756 133. BD*( 1) C 6 - H 9 0.00439 0.27756 134. BD*( 1) C 10 - H 11 0.00439 0.27756 135. BD*( 1) C 10 - H 12 0.00439 0.27756 136. BD*( 1) C 10 - H 13 0.00439 0.27756 137. BD*( 1) C 14 - H 15 0.00439 0.27756 138. BD*( 1) C 14 - H 16 0.00439 0.27756 139. BD*( 1) C 14 - H 17 0.00439 0.27756 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- 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 --- -0.0023 -0.0017 0.0012 51.3471 51.3471 51.3471 Low frequencies --- 186.8184 211.5721 211.5721 Diagonal vibrational polarizability: 3.5423182 3.5423183 3.5423182 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.8184 211.5104 211.5104 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 3 1 -0.20 0.00 0.20 0.22 0.03 -0.22 0.21 -0.03 -0.21 4 1 0.20 -0.20 0.00 -0.22 0.22 -0.03 -0.18 0.18 0.00 5 1 0.00 0.20 -0.20 0.00 -0.20 0.19 0.03 -0.21 0.21 6 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 7 1 0.20 0.00 0.20 0.21 0.03 0.21 -0.21 0.03 -0.21 8 1 -0.20 0.20 0.00 -0.21 0.21 0.03 0.18 -0.18 0.00 9 1 0.00 -0.20 -0.20 0.00 -0.18 -0.18 -0.03 0.21 0.21 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 11 1 0.00 0.20 0.20 0.00 0.19 0.19 0.03 0.20 0.20 12 1 0.20 0.00 -0.20 0.21 -0.03 -0.22 0.20 0.03 -0.20 13 1 -0.20 -0.20 0.00 -0.21 -0.22 -0.03 -0.17 -0.17 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.20 -0.20 0.03 0.20 0.20 0.00 16 1 0.00 -0.20 0.20 0.00 0.17 -0.17 -0.03 -0.23 0.22 17 1 -0.20 0.00 -0.20 0.20 -0.03 0.20 -0.23 -0.03 -0.22 4 5 6 T1 E E Frequencies -- 211.5104 226.8439 226.8439 Red. masses -- 1.0255 2.3532 2.3532 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.05 0.14 -0.09 0.13 -0.03 -0.11 3 1 -0.17 0.00 0.17 0.03 0.29 -0.03 0.17 -0.05 -0.17 4 1 0.20 -0.20 -0.03 -0.13 0.13 -0.19 0.11 -0.11 -0.22 5 1 0.03 0.20 -0.20 -0.10 0.16 -0.16 0.28 0.06 -0.06 6 6 0.01 0.00 0.01 0.05 -0.14 -0.09 -0.13 0.03 -0.11 7 1 -0.19 0.00 -0.19 -0.03 -0.29 -0.03 -0.17 0.05 -0.17 8 1 0.22 -0.21 0.03 0.13 -0.13 -0.19 -0.11 0.11 -0.22 9 1 0.03 0.21 0.22 0.10 -0.16 -0.16 -0.28 -0.06 -0.06 10 6 -0.01 0.00 0.01 0.05 0.14 0.09 -0.13 -0.03 0.11 11 1 -0.03 0.22 0.22 0.10 0.16 0.16 -0.28 0.06 0.06 12 1 0.20 0.00 -0.19 -0.03 0.29 0.03 -0.17 -0.05 0.17 13 1 -0.22 -0.22 0.03 0.13 0.13 0.19 -0.11 -0.11 0.22 14 6 -0.01 0.00 -0.01 -0.05 -0.14 0.09 0.13 0.03 0.11 15 1 -0.21 -0.21 -0.03 -0.13 -0.13 0.19 0.11 0.11 0.22 16 1 -0.03 0.21 -0.21 -0.10 -0.16 0.16 0.28 -0.06 0.06 17 1 0.18 0.00 0.18 0.03 -0.29 0.03 0.17 0.05 0.17 7 8 9 T2 T2 T2 Frequencies -- 270.0169 270.0169 270.0169 Red. masses -- 2.4733 2.4733 2.4733 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7988 1.7988 1.7988 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.13 0.00 0.13 0.00 0.01 -0.01 0.00 0.13 2 6 0.10 -0.05 0.10 -0.04 0.11 0.09 0.10 0.09 -0.06 3 1 0.00 -0.25 0.00 -0.04 0.22 0.19 0.20 0.17 -0.08 4 1 0.20 -0.06 0.19 -0.06 0.20 0.16 0.01 -0.02 -0.27 5 1 0.19 -0.06 0.20 -0.23 0.03 0.00 0.22 0.20 -0.06 6 6 0.10 -0.05 -0.10 -0.06 0.09 -0.10 -0.09 -0.11 -0.04 7 1 0.00 -0.25 0.00 -0.08 0.17 -0.20 -0.19 -0.21 -0.04 8 1 0.20 -0.06 -0.20 -0.06 0.20 -0.22 0.00 -0.03 -0.22 9 1 0.19 -0.06 -0.20 -0.27 -0.02 -0.01 -0.17 -0.20 -0.06 10 6 -0.10 -0.05 -0.10 -0.04 -0.11 0.09 0.10 -0.09 -0.06 11 1 -0.19 -0.06 -0.20 -0.23 -0.03 0.00 0.22 -0.20 -0.06 12 1 0.00 -0.25 0.00 -0.04 -0.21 0.19 0.20 -0.17 -0.08 13 1 -0.20 -0.06 -0.20 -0.06 -0.20 0.16 0.01 0.02 -0.27 14 6 -0.10 -0.05 0.10 -0.06 -0.09 -0.10 -0.09 0.11 -0.04 15 1 -0.20 -0.06 0.19 -0.06 -0.20 -0.22 0.01 0.03 -0.23 16 1 -0.20 -0.06 0.20 -0.27 0.02 -0.01 -0.16 0.20 -0.06 17 1 0.00 -0.25 0.00 -0.08 -0.17 -0.20 -0.19 0.22 -0.04 10 11 12 A1 T2 T2 Frequencies -- 613.7869 759.8361 759.8361 Red. masses -- 3.8966 3.6153 3.6153 Frc consts -- 0.8649 1.2298 1.2298 IR Inten -- 0.0000 4.3967 4.3967 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.01 0.18 -0.01 0.18 -0.01 2 6 -0.15 -0.15 -0.15 -0.14 -0.14 -0.09 -0.11 -0.06 -0.11 3 1 -0.14 -0.14 -0.14 -0.03 -0.04 -0.11 -0.22 -0.28 -0.22 4 1 -0.14 -0.14 -0.14 -0.23 -0.23 -0.28 0.02 -0.08 0.00 5 1 -0.14 -0.14 -0.14 -0.04 -0.03 -0.11 0.00 -0.08 0.02 6 6 0.15 0.15 -0.15 0.11 0.11 -0.06 -0.13 -0.07 0.12 7 1 0.14 0.14 -0.14 -0.02 0.00 -0.08 -0.22 -0.28 0.23 8 1 0.14 0.14 -0.14 0.22 0.22 -0.28 -0.01 -0.11 0.04 9 1 0.14 0.14 -0.14 0.00 -0.02 -0.08 0.00 -0.08 -0.01 10 6 0.15 -0.15 0.15 -0.12 0.13 -0.07 0.14 -0.09 0.14 11 1 0.14 -0.14 0.14 -0.04 0.01 -0.11 0.04 -0.12 0.03 12 1 0.14 -0.14 0.14 0.01 0.00 -0.08 0.24 -0.28 0.23 13 1 0.14 -0.14 0.14 -0.23 0.22 -0.28 0.03 -0.11 0.04 14 6 -0.15 0.15 0.15 0.13 -0.12 -0.08 0.12 -0.08 -0.13 15 1 -0.14 0.14 0.14 0.22 -0.23 -0.28 0.00 -0.08 0.00 16 1 -0.14 0.14 0.14 0.00 0.00 -0.08 0.04 -0.11 -0.01 17 1 -0.14 0.14 0.14 0.01 -0.04 -0.11 0.23 -0.28 -0.22 13 14 15 T2 T1 T1 Frequencies -- 759.8361 830.7317 830.7317 Red. masses -- 3.6153 1.1718 1.1718 Frc consts -- 1.2298 0.4765 0.4765 IR Inten -- 4.3967 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.12 -0.13 0.04 -0.04 0.00 0.00 -0.04 0.04 3 1 -0.11 -0.04 -0.01 0.11 0.24 0.21 0.20 0.24 0.11 4 1 -0.08 0.01 0.00 -0.11 0.11 0.00 -0.20 -0.10 -0.24 5 1 -0.28 -0.23 -0.22 -0.24 -0.11 -0.21 0.00 0.11 -0.11 6 6 -0.09 -0.14 0.14 -0.04 0.04 0.00 0.00 -0.04 -0.04 7 1 -0.11 -0.04 0.03 -0.10 -0.24 0.21 0.21 0.24 -0.11 8 1 -0.11 -0.03 0.04 0.11 -0.11 0.00 -0.21 -0.10 0.24 9 1 -0.28 -0.23 0.23 0.24 0.11 -0.21 -0.01 0.10 0.11 10 6 -0.06 0.11 -0.11 0.04 0.04 0.00 0.00 0.04 0.04 11 1 -0.28 0.22 -0.22 -0.24 0.11 -0.21 0.01 -0.11 -0.10 12 1 -0.08 0.00 0.02 0.11 -0.24 0.21 0.21 -0.24 0.10 13 1 -0.08 -0.02 0.00 -0.11 -0.11 0.00 -0.21 0.11 -0.24 14 6 -0.07 0.13 0.12 -0.04 -0.04 0.00 0.00 0.04 -0.04 15 1 -0.11 0.01 0.04 0.10 0.11 0.00 -0.21 0.11 0.24 16 1 -0.28 0.22 0.23 0.24 -0.11 -0.21 0.00 -0.11 0.11 17 1 -0.08 0.00 -0.01 -0.10 0.24 0.21 0.21 -0.24 -0.11 16 17 18 T1 E E Frequencies -- 830.7317 977.0713 977.0713 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4765 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.04 -0.06 0.02 0.05 0.02 -0.06 0.05 3 1 -0.11 0.00 0.11 0.05 -0.06 -0.14 0.21 0.26 0.16 4 1 0.11 0.21 0.24 -0.07 -0.21 -0.19 -0.20 -0.06 -0.18 5 1 -0.24 -0.21 -0.10 0.25 0.21 0.15 -0.08 0.04 -0.15 6 6 0.04 0.00 0.04 0.06 -0.02 0.05 -0.02 0.06 0.05 7 1 -0.11 0.00 -0.11 -0.05 0.06 -0.14 -0.21 -0.26 0.16 8 1 0.11 0.21 -0.24 0.07 0.21 -0.19 0.20 0.06 -0.18 9 1 -0.24 -0.21 0.11 -0.25 -0.21 0.15 0.08 -0.04 -0.15 10 6 -0.04 0.00 0.04 0.06 0.02 -0.05 -0.02 -0.06 -0.05 11 1 0.24 -0.21 0.11 -0.25 0.21 -0.15 0.08 0.04 0.15 12 1 0.10 0.00 -0.11 -0.05 -0.06 0.14 -0.21 0.26 -0.16 13 1 -0.10 0.21 -0.24 0.07 -0.21 0.19 0.20 -0.06 0.18 14 6 -0.04 0.00 -0.04 -0.06 -0.02 -0.05 0.02 0.06 -0.05 15 1 -0.10 0.20 0.24 -0.07 0.21 0.19 -0.20 0.06 0.18 16 1 0.24 -0.20 -0.11 0.25 -0.21 -0.15 -0.08 -0.04 0.15 17 1 0.10 0.00 0.11 0.05 0.06 0.14 0.21 -0.26 -0.16 19 20 21 T2 T2 T2 Frequencies -- 1013.2267 1013.2267 1013.2267 Red. masses -- 1.5953 1.5953 1.5953 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.6103 77.6103 77.6103 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 0.00 0.09 0.09 -0.01 0.04 0.01 0.09 0.00 2 6 0.05 0.01 -0.08 -0.07 0.03 -0.01 0.02 -0.08 0.02 3 1 -0.19 -0.09 0.07 -0.10 -0.21 -0.21 0.16 0.21 0.16 4 1 0.16 0.23 0.27 0.07 -0.13 -0.04 -0.20 -0.01 -0.15 5 1 -0.22 -0.26 -0.07 0.17 0.08 0.17 -0.14 -0.01 -0.20 6 6 0.01 -0.03 -0.06 -0.08 0.02 -0.05 0.02 -0.08 -0.03 7 1 0.19 0.19 -0.08 0.06 -0.10 0.20 0.18 0.23 -0.16 8 1 -0.15 -0.08 0.15 -0.06 -0.26 0.21 -0.22 -0.03 0.17 9 1 0.05 0.13 0.05 0.28 0.23 -0.17 -0.13 0.01 0.20 10 6 0.05 -0.01 -0.08 -0.06 -0.02 -0.01 -0.03 -0.08 -0.02 11 1 -0.23 0.26 -0.08 0.15 -0.08 0.14 0.15 -0.01 0.22 12 1 -0.19 0.08 0.07 -0.08 0.18 -0.19 -0.18 0.24 -0.18 13 1 0.16 -0.23 0.27 0.04 0.13 -0.06 0.22 0.00 0.15 14 6 0.01 0.03 -0.06 -0.08 -0.01 -0.05 -0.03 -0.08 0.02 15 1 -0.16 0.08 0.16 -0.09 0.26 0.23 0.20 0.01 -0.13 16 1 0.05 -0.13 0.06 0.26 -0.23 -0.14 0.17 -0.03 -0.22 17 1 0.20 -0.20 -0.09 0.08 0.07 0.18 -0.16 0.23 0.18 22 23 24 T2 T2 T2 Frequencies -- 1364.5786 1364.5786 1364.5786 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 20.9456 20.9456 20.9456 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.04 0.04 0.04 -0.04 -0.04 -0.04 3 1 -0.11 -0.24 -0.09 -0.11 -0.24 -0.11 0.09 0.25 0.12 4 1 -0.11 -0.09 -0.24 -0.09 -0.12 -0.24 0.11 0.11 0.25 5 1 -0.24 -0.10 -0.11 -0.24 -0.12 -0.09 0.25 0.09 0.12 6 6 0.04 0.04 -0.04 0.04 0.04 -0.04 0.04 0.04 -0.04 7 1 -0.11 -0.24 0.09 -0.11 -0.26 0.11 -0.09 -0.24 0.11 8 1 -0.11 -0.09 0.24 -0.10 -0.12 0.26 -0.11 -0.10 0.23 9 1 -0.24 -0.10 0.11 -0.26 -0.12 0.10 -0.24 -0.09 0.11 10 6 0.04 -0.04 0.04 -0.04 0.04 -0.04 -0.04 0.04 -0.04 11 1 -0.25 0.11 -0.11 0.25 -0.12 0.09 0.24 -0.09 0.11 12 1 -0.12 0.25 -0.09 0.11 -0.24 0.11 0.09 -0.24 0.11 13 1 -0.12 0.09 -0.25 0.09 -0.12 0.25 0.11 -0.10 0.23 14 6 0.04 -0.04 -0.04 -0.03 0.04 0.03 0.04 -0.04 -0.04 15 1 -0.12 0.09 0.25 0.09 -0.11 -0.23 -0.11 0.11 0.25 16 1 -0.25 0.11 0.11 0.23 -0.11 -0.09 -0.25 0.09 0.12 17 1 -0.12 0.25 0.09 0.10 -0.23 -0.10 -0.09 0.25 0.12 25 26 27 A1 T1 T1 Frequencies -- 1386.5532 1456.7059 1456.7059 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3430 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.00 0.02 -0.02 0.02 -0.02 0.00 3 1 -0.11 -0.24 -0.11 -0.07 0.14 0.18 -0.18 -0.14 0.08 4 1 -0.11 -0.11 -0.24 0.08 -0.18 -0.14 -0.26 0.25 0.00 5 1 -0.24 -0.11 -0.11 0.00 -0.26 0.26 0.14 0.18 -0.07 6 6 -0.04 -0.04 0.04 0.00 0.02 0.02 -0.02 0.02 0.00 7 1 0.11 0.24 -0.11 -0.08 0.14 -0.18 0.18 0.14 0.07 8 1 0.11 0.11 -0.24 0.07 -0.18 0.14 0.26 -0.26 0.00 9 1 0.24 0.11 -0.11 0.00 -0.25 -0.25 -0.14 -0.18 -0.08 10 6 -0.04 0.04 -0.04 0.00 -0.02 -0.02 0.02 0.02 0.00 11 1 0.24 -0.11 0.11 0.00 0.26 0.26 0.14 -0.18 -0.07 12 1 0.11 -0.24 0.11 -0.07 -0.14 0.18 -0.18 0.14 0.08 13 1 0.11 -0.11 0.24 0.08 0.18 -0.14 -0.25 -0.25 0.00 14 6 0.04 -0.04 -0.04 0.00 -0.02 0.02 -0.02 -0.02 0.00 15 1 -0.11 0.11 0.24 0.07 0.18 0.14 0.26 0.26 0.00 16 1 -0.24 0.11 0.11 0.00 0.25 -0.26 -0.14 0.18 -0.08 17 1 -0.11 0.24 0.11 -0.08 -0.14 -0.18 0.18 -0.14 0.07 28 29 30 T1 E E Frequencies -- 1456.7059 1463.6645 1463.6645 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 3 1 -0.26 0.00 0.26 0.25 -0.01 -0.26 0.08 0.17 0.05 4 1 -0.18 0.07 -0.14 0.17 -0.06 0.15 0.20 -0.26 -0.08 5 1 0.14 -0.08 0.18 -0.14 0.08 -0.19 -0.09 -0.25 0.18 6 6 0.02 0.00 0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 7 1 -0.26 0.00 -0.26 -0.25 0.01 -0.26 -0.08 -0.17 0.05 8 1 -0.18 0.07 0.14 -0.17 0.06 0.15 -0.20 0.26 -0.08 9 1 0.14 -0.07 -0.18 0.14 -0.08 -0.19 0.09 0.25 0.18 10 6 -0.02 0.00 0.02 0.02 0.00 -0.02 0.01 0.02 0.01 11 1 -0.14 -0.07 -0.18 0.14 0.08 0.19 0.09 -0.25 -0.18 12 1 0.26 0.00 -0.26 -0.25 -0.01 0.26 -0.08 0.17 -0.05 13 1 0.18 0.08 0.14 -0.17 -0.06 -0.15 -0.20 -0.26 0.08 14 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 15 1 0.18 0.07 -0.14 0.17 0.06 -0.15 0.20 0.26 0.08 16 1 -0.14 -0.07 0.18 -0.14 -0.08 0.19 -0.09 0.25 -0.18 17 1 0.26 0.00 0.26 0.25 0.01 0.26 0.08 -0.17 -0.05 31 32 33 T2 T2 T2 Frequencies -- 1481.8464 1481.8464 1481.8464 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4895 25.4895 25.4895 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.01 3 1 -0.26 0.04 0.30 0.17 0.10 -0.09 -0.06 -0.18 -0.08 4 1 -0.16 0.00 -0.20 0.21 -0.21 0.01 -0.18 0.24 0.08 5 1 0.14 -0.14 0.25 -0.15 -0.14 0.02 0.07 0.25 -0.19 6 6 0.00 -0.02 -0.01 -0.02 0.01 -0.02 0.01 -0.02 -0.01 7 1 0.09 -0.10 0.17 0.30 0.05 0.26 -0.07 -0.18 0.08 8 1 -0.02 0.14 -0.15 0.26 -0.16 -0.13 -0.18 0.24 -0.08 9 1 -0.01 0.21 0.21 -0.20 -0.01 0.15 0.07 0.24 0.18 10 6 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 11 1 0.13 0.16 0.26 -0.14 0.13 0.01 -0.08 0.25 0.18 12 1 -0.26 -0.05 0.30 0.17 -0.09 -0.09 0.08 -0.18 0.06 13 1 -0.15 0.01 -0.20 0.20 0.20 0.01 0.20 0.25 -0.07 14 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 15 1 -0.01 -0.13 -0.14 0.25 0.14 -0.14 0.19 0.26 0.08 16 1 -0.01 -0.19 0.20 -0.20 0.00 0.16 -0.08 0.25 -0.19 17 1 0.09 0.09 0.17 0.30 -0.04 0.26 0.08 -0.19 -0.07 34 35 36 T2 T2 T2 Frequencies -- 3064.0032 3064.0032 3064.0032 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7141 5.7141 5.7141 IR Inten -- 4.8589 4.8589 4.8589 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 3 1 0.16 -0.16 0.16 -0.13 0.13 -0.13 0.20 -0.20 0.20 4 1 0.16 0.16 -0.17 -0.13 -0.13 0.13 0.20 0.20 -0.20 5 1 -0.16 0.16 0.16 0.14 -0.13 -0.13 -0.20 0.20 0.20 6 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.02 7 1 -0.17 0.17 0.17 -0.14 0.14 0.14 0.19 -0.19 -0.19 8 1 -0.17 -0.17 -0.18 -0.14 -0.14 -0.14 0.18 0.18 0.19 9 1 0.17 -0.17 0.17 0.14 -0.14 0.14 -0.19 0.18 -0.18 10 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 11 1 -0.18 -0.17 0.17 0.19 0.19 -0.19 0.13 0.13 -0.13 12 1 0.17 0.18 0.17 -0.19 -0.19 -0.19 -0.13 -0.13 -0.13 13 1 0.18 -0.18 -0.18 -0.19 0.19 0.19 -0.13 0.13 0.13 14 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 15 1 -0.16 0.16 -0.16 -0.19 0.19 -0.20 -0.14 0.14 -0.14 16 1 0.16 0.15 0.15 0.20 0.20 0.20 0.14 0.14 0.14 17 1 -0.15 -0.16 0.15 -0.19 -0.20 0.19 -0.14 -0.15 0.14 37 38 39 A1 E E Frequencies -- 3065.7232 3157.7767 3157.7767 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7220 6.4970 6.4970 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.04 -0.01 -0.03 0.01 -0.04 0.03 3 1 -0.17 0.17 -0.17 -0.06 0.06 -0.07 -0.23 0.22 -0.23 4 1 -0.17 -0.17 0.17 -0.16 -0.17 0.16 0.17 0.16 -0.17 5 1 0.17 -0.17 -0.17 -0.22 0.23 0.23 -0.06 0.05 0.07 6 6 -0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.01 0.04 0.03 7 1 0.17 -0.17 -0.17 0.06 -0.06 -0.07 0.23 -0.22 -0.23 8 1 0.17 0.17 0.17 0.16 0.17 0.16 -0.17 -0.16 -0.17 9 1 -0.17 0.17 -0.17 0.22 -0.23 0.23 0.06 -0.05 0.07 10 6 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.01 -0.04 -0.03 11 1 -0.17 -0.17 0.17 0.22 0.23 -0.23 0.06 0.05 -0.07 12 1 0.17 0.17 0.17 0.06 0.06 0.07 0.23 0.22 0.23 13 1 0.17 -0.17 -0.17 0.16 -0.17 -0.16 -0.17 0.16 0.17 14 6 0.01 -0.01 -0.01 0.04 0.01 0.03 0.01 0.04 -0.03 15 1 -0.17 0.17 -0.17 -0.16 0.17 -0.16 0.17 -0.16 0.17 16 1 0.17 0.17 0.17 -0.22 -0.23 -0.23 -0.06 -0.05 -0.07 17 1 -0.17 -0.17 0.17 -0.06 -0.06 0.07 -0.23 -0.22 0.23 40 41 42 T1 T1 T1 Frequencies -- 3158.3093 3158.3093 3158.3093 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4871 6.4871 6.4871 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 -0.03 0.03 0.00 -0.03 0.00 0.03 3 1 0.21 -0.20 0.20 0.20 -0.20 0.21 -0.01 0.00 0.01 4 1 -0.21 -0.20 0.20 0.00 0.01 0.00 0.20 0.21 -0.20 5 1 0.00 0.00 -0.01 0.20 -0.20 -0.21 0.20 -0.21 -0.20 6 6 0.00 0.03 0.03 0.03 -0.03 0.00 -0.03 0.00 -0.03 7 1 0.21 -0.20 -0.20 -0.20 0.20 0.21 -0.01 0.00 0.00 8 1 -0.21 -0.20 -0.20 0.01 0.00 0.00 0.20 0.21 0.20 9 1 0.00 0.01 0.00 -0.20 0.20 -0.21 0.20 -0.21 0.20 10 6 0.00 -0.03 -0.03 -0.03 -0.03 0.00 0.03 0.00 -0.03 11 1 0.00 0.00 -0.01 0.20 0.20 -0.21 -0.20 -0.21 0.20 12 1 0.21 0.20 0.20 0.20 0.20 0.21 0.01 0.00 -0.01 13 1 -0.21 0.20 0.20 0.00 -0.01 0.00 -0.20 0.21 0.20 14 6 0.00 -0.03 0.03 0.03 0.03 0.00 0.03 0.00 0.03 15 1 -0.21 0.20 -0.20 0.01 0.00 0.00 -0.20 0.21 -0.20 16 1 0.00 -0.01 0.00 -0.20 -0.20 -0.21 -0.20 -0.21 -0.20 17 1 0.21 0.20 -0.20 -0.20 -0.20 0.21 0.00 0.00 0.01 43 44 45 T2 T2 T2 Frequencies -- 3159.9769 3159.9769 3159.9769 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4991 6.4991 6.4991 IR Inten -- 3.7117 3.7117 3.7117 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.02 3 1 -0.13 0.12 -0.12 -0.10 0.10 -0.11 0.24 -0.24 0.24 4 1 0.23 0.23 -0.23 -0.13 -0.13 0.13 -0.12 -0.11 0.11 5 1 0.12 -0.12 -0.11 -0.22 0.23 0.23 0.13 -0.13 -0.14 6 6 0.02 0.02 0.04 0.04 -0.02 0.02 -0.02 0.04 0.02 7 1 0.13 -0.12 -0.12 -0.10 0.10 0.11 0.24 -0.24 -0.24 8 1 -0.24 -0.24 -0.23 -0.12 -0.13 -0.12 -0.12 -0.11 -0.11 9 1 -0.12 0.13 -0.12 -0.22 0.23 -0.22 0.13 -0.13 0.14 10 6 -0.02 0.02 0.04 0.04 0.02 -0.02 0.02 0.04 0.02 11 1 0.12 0.12 -0.11 -0.24 -0.24 0.24 -0.10 -0.10 0.11 12 1 -0.13 -0.12 -0.12 -0.13 -0.13 -0.14 -0.23 -0.22 -0.22 13 1 0.23 -0.23 -0.23 -0.11 0.12 0.11 0.13 -0.12 -0.12 14 6 0.02 -0.02 0.04 0.04 0.02 0.02 0.02 0.04 -0.02 15 1 -0.23 0.23 -0.23 -0.11 0.12 -0.11 0.13 -0.12 0.13 16 1 -0.12 -0.13 -0.12 -0.24 -0.24 -0.24 -0.10 -0.10 -0.11 17 1 0.12 0.12 -0.11 -0.13 -0.13 0.14 -0.23 -0.22 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 545.58122 545.58122 545.58122 X 0.00000 0.64414 0.76491 Y 0.00000 0.76491 -0.64414 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) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30792 3.30792 3.30792 Zero-point vibrational energy 402039.9 (Joules/Mol) 96.08984 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.79 304.32 304.32 304.32 326.38 (Kelvin) 326.38 388.49 388.49 388.49 883.10 1093.23 1093.23 1093.23 1195.24 1195.24 1195.24 1405.79 1405.79 1457.81 1457.81 1457.81 1963.32 1963.32 1963.32 1994.94 2095.87 2095.87 2095.87 2105.88 2105.88 2132.04 2132.04 2132.04 4408.41 4408.41 4408.41 4410.89 4543.33 4543.33 4544.10 4544.10 4544.10 4546.50 4546.50 4546.50 Zero-point correction= 0.153129 (Hartree/Particle) Thermal correction to Energy= 0.161488 Thermal correction to Enthalpy= 0.162432 Thermal correction to Gibbs Free Energy= 0.124230 Sum of electronic and zero-point Energies= -500.674043 Sum of electronic and thermal Energies= -500.665684 Sum of electronic and thermal Enthalpies= -500.664740 Sum of electronic and thermal Free Energies= -500.702941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.335 30.075 80.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.650 Vibrational 99.558 24.114 19.313 Vibration 1 0.632 1.858 2.259 Vibration 2 0.643 1.823 2.031 Vibration 3 0.643 1.823 2.031 Vibration 4 0.643 1.823 2.031 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 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.721311D-57 -57.141877 -131.574035 Total V=0 0.196056D+14 13.292381 30.606837 Vib (Bot) 0.175658D-68 -68.755333 -158.315005 Vib (Bot) 1 0.107254D+01 0.030414 0.070030 Vib (Bot) 2 0.938468D+00 -0.027581 -0.063507 Vib (Bot) 3 0.938468D+00 -0.027581 -0.063507 Vib (Bot) 4 0.938468D+00 -0.027581 -0.063507 Vib (Bot) 5 0.869447D+00 -0.060757 -0.139898 Vib (Bot) 6 0.869447D+00 -0.060757 -0.139898 Vib (Bot) 7 0.715733D+00 -0.145249 -0.334449 Vib (Bot) 8 0.715733D+00 -0.145249 -0.334449 Vib (Bot) 9 0.715733D+00 -0.145249 -0.334449 Vib (Bot) 10 0.239821D+00 -0.620113 -1.427864 Vib (V=0) 0.477447D+02 1.678925 3.865867 Vib (V=0) 1 0.168336D+01 0.226177 0.520792 Vib (V=0) 2 0.156335D+01 0.194057 0.446833 Vib (V=0) 3 0.156335D+01 0.194057 0.446833 Vib (V=0) 4 0.156335D+01 0.194057 0.446833 Vib (V=0) 5 0.150296D+01 0.176949 0.407440 Vib (V=0) 6 0.150296D+01 0.176949 0.407440 Vib (V=0) 7 0.137308D+01 0.137697 0.317058 Vib (V=0) 8 0.137308D+01 0.137697 0.317058 Vib (V=0) 9 0.137308D+01 0.137697 0.317058 Vib (V=0) 10 0.105454D+01 0.023063 0.053104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120214D+05 4.079954 9.394442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000163353 0.000163353 0.000163353 3 1 -0.000078958 -0.000102757 -0.000078958 4 1 -0.000078958 -0.000078958 -0.000102757 5 1 -0.000102757 -0.000078958 -0.000078958 6 6 -0.000163353 -0.000163353 0.000163353 7 1 0.000078958 0.000102757 -0.000078958 8 1 0.000078958 0.000078958 -0.000102757 9 1 0.000102757 0.000078958 -0.000078958 10 6 -0.000163353 0.000163353 -0.000163353 11 1 0.000102757 -0.000078958 0.000078958 12 1 0.000078958 -0.000102757 0.000078958 13 1 0.000078958 -0.000078958 0.000102757 14 6 0.000163353 -0.000163353 -0.000163353 15 1 -0.000078958 0.000078958 0.000102757 16 1 -0.000102757 0.000078958 0.000078958 17 1 -0.000078958 0.000102757 0.000078958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163353 RMS 0.000108152 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 --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03901 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16038 0.16038 0.16038 0.20331 Eigenvalues --- 0.35902 0.35902 0.35902 0.56691 0.65064 Eigenvalues --- 0.65064 0.65064 0.72779 0.72779 0.72779 Eigenvalues --- 0.83641 0.83641 0.83641 0.86563 0.86563 Angle between quadratic step and forces= 51.24 degrees. ClnCor: largest displacement from symmetrization is 5.39D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.51D-28 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 Y2 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 Z2 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 X3 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y3 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 Z3 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X4 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y4 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z4 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 X5 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 Y5 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z5 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X6 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 Y6 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 Z6 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 X7 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y7 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 Z7 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X8 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y8 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z8 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 X9 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 Y9 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z9 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X10 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 Y10 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 Z10 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 X11 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 Y11 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z11 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X12 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y12 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 Z12 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X13 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y13 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z13 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 X14 1.98206 0.00016 0.00000 -0.00017 -0.00017 1.98189 Y14 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 Z14 -1.98206 -0.00016 0.00000 0.00017 0.00017 -1.98189 X15 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y15 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z15 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 X16 0.80289 -0.00010 0.00000 -0.00195 -0.00195 0.80094 Y16 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z16 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X17 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y17 -0.80289 0.00010 0.00000 0.00195 0.00195 -0.80094 Z17 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-2.150640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|SB10 16|24-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||PR+_freq||1,1|P,0.,0.,0.|C,1.04886,1.04886,1.04886|H,1.683702,0. 424873,1.683702|H,1.683702,1.683702,0.424873|H,0.424873,1.683702,1.683 702|C,-1.04886,-1.04886,1.04886|H,-1.683702,-0.424873,1.683702|H,-1.68 3702,-1.683702,0.424873|H,-0.424873,-1.683702,1.683702|C,-1.04886,1.04 886,-1.04886|H,-0.424873,1.683702,-1.683702|H,-1.683702,0.424873,-1.68 3702|H,-1.683702,1.683702,-0.424873|C,1.04886,-1.04886,-1.04886|H,1.68 3702,-1.683702,-0.424873|H,0.424873,-1.683702,-1.683702|H,1.683702,-0. 424873,-1.683702||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8271715| RMSD=7.686e-009|RMSF=1.082e-004|ZeroPoint=0.1531289|Thermal=0.1614877| Dipole=0.,0.,0.|DipoleDeriv=1.2546013,0.,0.,0.,1.2546013,0.,0.,0.,1.25 46013,-0.2696859,0.0058402,0.0058402,0.0058402,-0.2696859,0.0058402,0. 0058402,0.0058402,-0.2696859,0.0776341,0.0303222,-0.0402833,-0.0020704 ,0.0507673,-0.0020704,-0.0402833,0.0303222,0.0776341,0.0776341,-0.0402 833,0.0303222,-0.0402833,0.0776341,0.0303222,-0.0020704,-0.0020705,0.0 507673,0.0507673,-0.0020704,-0.0020705,0.0303222,0.0776341,-0.0402833, 0.0303222,-0.0402833,0.0776341,-0.2696859,0.0058402,-0.0058402,0.00584 02,-0.2696859,-0.0058402,-0.0058402,-0.0058402,-0.2696859,0.0776341,0. 0303222,0.0402833,-0.0020705,0.0507673,0.0020704,0.0402833,-0.0303222, 0.0776341,0.0776341,-0.0402833,-0.0303222,-0.0402833,0.0776341,-0.0303 222,0.0020704,0.0020704,0.0507673,0.0507673,-0.0020704,0.0020704,0.030 3222,0.0776341,0.0402833,-0.0303222,0.0402833,0.0776341,-0.2696859,-0. 0058402,0.0058402,-0.0058402,-0.2696859,-0.0058402,0.0058402,-0.005840 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:14:08 2018.