Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\SG2317_P+_631G_TD_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [P(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04869 1.04869 1.04869 H 0.42454 1.68344 1.68344 H 1.68344 0.42454 1.68344 H 1.68344 1.68344 0.42454 C -1.04869 -1.04869 1.04869 H -1.68344 -0.42454 1.68344 H -1.68344 -1.68344 0.42454 H -0.42454 -1.68344 1.68344 C -1.04869 1.04869 -1.04869 H -0.42454 1.68344 -1.68344 H -1.68344 0.42454 -1.68344 H -1.68344 1.68344 -0.42454 C 1.04869 -1.04869 -1.04869 H 0.42454 -1.68344 -1.68344 H 1.68344 -0.42454 -1.68344 H 1.68344 -1.68344 -0.42454 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 1.048689 1.048689 1.048689 3 1 0 0.424543 1.683442 1.683442 4 1 0 1.683442 0.424543 1.683442 5 1 0 1.683442 1.683442 0.424543 6 6 0 -1.048689 -1.048689 1.048689 7 1 0 -1.683442 -0.424543 1.683442 8 1 0 -1.683442 -1.683442 0.424543 9 1 0 -0.424543 -1.683442 1.683442 10 6 0 -1.048689 1.048689 -1.048689 11 1 0 -0.424543 1.683442 -1.683442 12 1 0 -1.683442 0.424543 -1.683442 13 1 0 -1.683442 1.683442 -0.424543 14 6 0 1.048689 -1.048689 -1.048689 15 1 0 0.424543 -1.683442 -1.683442 16 1 0 1.683442 -0.424543 -1.683442 17 1 0 1.683442 -1.683442 -0.424543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816383 0.000000 3 H 2.418303 1.093335 0.000000 4 H 2.418303 1.093335 1.780352 0.000000 5 H 2.418303 1.093335 1.780352 1.780352 0.000000 6 C 1.816383 2.966140 3.168259 3.168259 3.913903 7 H 2.418303 3.168259 2.981141 3.472298 4.167054 8 H 2.418303 3.913903 4.167054 4.167054 4.761493 9 H 2.418303 3.168259 3.472298 2.981141 4.167054 10 C 1.816383 2.966140 3.168259 3.913903 3.168259 11 H 2.418303 3.168259 3.472298 4.167054 2.981141 12 H 2.418303 3.913903 4.167054 4.761493 4.167054 13 H 2.418303 3.168259 2.981141 4.167054 3.472298 14 C 1.816383 2.966140 3.913903 3.168259 3.168259 15 H 2.418303 3.913903 4.761493 4.167054 4.167054 16 H 2.418303 3.168259 4.167054 3.472298 2.981141 17 H 2.418303 3.168259 4.167054 2.981141 3.472298 6 7 8 9 10 6 C 0.000000 7 H 1.093335 0.000000 8 H 1.093335 1.780352 0.000000 9 H 1.093335 1.780352 1.780352 0.000000 10 C 2.966140 3.168259 3.168259 3.913903 0.000000 11 H 3.913903 4.167054 4.167054 4.761493 1.093335 12 H 3.168259 3.472298 2.981141 4.167054 1.093335 13 H 3.168259 2.981141 3.472298 4.167054 1.093335 14 C 2.966140 3.913903 3.168259 3.168259 2.966140 15 H 3.168259 4.167054 2.981141 3.472298 3.168259 16 H 3.913903 4.761493 4.167054 4.167054 3.168259 17 H 3.168259 4.167054 3.472298 2.981141 3.913903 11 12 13 14 15 11 H 0.000000 12 H 1.780352 0.000000 13 H 1.780352 1.780352 0.000000 14 C 3.168259 3.168259 3.913903 0.000000 15 H 3.472298 2.981141 4.167054 1.093335 0.000000 16 H 2.981141 3.472298 4.167054 1.093335 1.780352 17 H 4.167054 4.167054 4.761493 1.093335 1.780352 16 17 16 H 0.000000 17 H 1.780352 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 1.048689 1.048689 1.048689 3 1 0 0.424543 1.683442 1.683442 4 1 0 1.683442 0.424543 1.683442 5 1 0 1.683442 1.683442 0.424543 6 6 0 -1.048689 -1.048689 1.048689 7 1 0 -1.683442 -0.424543 1.683442 8 1 0 -1.683442 -1.683442 0.424543 9 1 0 -0.424543 -1.683442 1.683442 10 6 0 -1.048689 1.048689 -1.048689 11 1 0 -0.424543 1.683442 -1.683442 12 1 0 -1.683442 0.424543 -1.683442 13 1 0 -1.683442 1.683442 -0.424543 14 6 0 1.048689 -1.048689 -1.048689 15 1 0 0.424543 -1.683442 -1.683442 16 1 0 1.683442 -0.424543 -1.683442 17 1 0 1.683442 -1.683442 -0.424543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090245 3.3090245 3.3090245 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 262.6792213353 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) = -500.827172297 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 0.10545702D+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= 3.21D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.22D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.85D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.01D-08 2.57D-05. 10 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.02D-11 1.81D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.74D-13 8.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 85 with 12 vectors. Isotropic polarizability for W= 0.000000 60.53 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 -- -77.34280 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80822 -4.96977 -4.96977 -4.96977 -0.99276 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73299 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10156 -0.05097 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19724 0.19724 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29670 0.43576 0.43576 0.43576 Alpha virt. eigenvalues -- 0.46736 0.46736 0.46736 0.47398 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57693 0.57693 0.57693 0.68544 Alpha virt. eigenvalues -- 0.68544 0.68544 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71101 0.71620 0.71620 0.71620 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81613 0.81613 0.81613 1.09574 Alpha virt. eigenvalues -- 1.09574 1.09574 1.22827 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23830 1.30727 1.30727 1.50578 1.50578 Alpha virt. eigenvalues -- 1.50578 1.75111 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87425 1.87425 1.87998 1.87998 Alpha virt. eigenvalues -- 1.87998 1.93264 1.93264 1.93264 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19110 2.19110 2.19110 2.19410 2.19410 Alpha virt. eigenvalues -- 2.41953 2.47497 2.47497 2.47497 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65359 2.65359 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67379 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22450 3.22450 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25149 3.34988 Alpha virt. eigenvalues -- 4.26249 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34280 -10.37614 -10.37614 -10.37614 -10.37613 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 0.01586 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 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 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 0.00135 27 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 28 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 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 -0.00005 -0.00009 0.00000 36 2S -0.00033 0.00082 0.00082 0.00157 0.00047 37 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 38 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 39 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 40 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 41 2S -0.00033 0.00082 0.00157 0.00082 0.00047 42 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 43 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 44 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 45 5 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 46 2S -0.00033 0.00157 0.00082 0.00082 0.00047 47 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 48 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 49 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 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 -0.00135 57 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 58 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 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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0.00000 0.00004 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00005 131 132 133 134 135 131 2S 0.09547 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00026 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00000 0.00005 0.00004 0.20910 136 2S -0.00885 0.00000 0.00013 0.00008 0.08934 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00026 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 1.21037 7 3PX 0.79629 8 3PY 0.79629 9 3PZ 0.79629 10 4S 0.14999 11 4PX 0.13227 12 4PY 0.13227 13 4PZ 0.13227 14 5XX 0.00067 15 5YY 0.00067 16 5ZZ 0.00067 17 5XY 0.05764 18 5XZ 0.05764 19 5YZ 0.05764 20 2 C 1S 1.99197 21 2S 0.68071 22 2PX 0.71153 23 2PY 0.71153 24 2PZ 0.71153 25 3S 0.69080 26 3PX 0.34138 27 3PY 0.34138 28 3PZ 0.34138 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 0.51536 36 2S 0.27859 37 3PX 0.00399 38 3PY 0.00442 39 3PZ 0.00442 40 4 H 1S 0.51536 41 2S 0.27859 42 3PX 0.00442 43 3PY 0.00399 44 3PZ 0.00442 45 5 H 1S 0.51536 46 2S 0.27859 47 3PX 0.00442 48 3PY 0.00442 49 3PZ 0.00399 50 6 C 1S 1.99197 51 2S 0.68071 52 2PX 0.71153 53 2PY 0.71153 54 2PZ 0.71153 55 3S 0.69080 56 3PX 0.34138 57 3PY 0.34138 58 3PZ 0.34138 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 0.51536 66 2S 0.27859 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51536 71 2S 0.27859 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51536 76 2S 0.27859 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68071 82 2PX 0.71153 83 2PY 0.71153 84 2PZ 0.71153 85 3S 0.69080 86 3PX 0.34138 87 3PY 0.34138 88 3PZ 0.34138 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 0.51536 96 2S 0.27859 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51536 101 2S 0.27859 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51536 106 2S 0.27859 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68071 112 2PX 0.71153 113 2PY 0.71153 114 2PZ 0.71153 115 3S 0.69080 116 3PX 0.34138 117 3PY 0.34138 118 3PZ 0.34138 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 0.51536 126 2S 0.27859 127 3PX 0.00399 128 3PY 0.00442 129 3PZ 0.00442 130 16 H 1S 0.51536 131 2S 0.27859 132 3PX 0.00442 133 3PY 0.00399 134 3PZ 0.00442 135 17 H 1S 0.51536 136 2S 0.27859 137 3PX 0.00442 138 3PY 0.00442 139 3PZ 0.00399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.152261 0.345244 -0.021460 -0.021460 -0.021460 0.345244 2 C 0.345244 5.135547 0.377506 0.377506 0.377506 -0.032265 3 H -0.021460 0.377506 0.484077 -0.016357 -0.016357 -0.001796 4 H -0.021460 0.377506 -0.016357 0.484077 -0.016357 -0.001796 5 H -0.021460 0.377506 -0.016357 -0.016357 0.484077 0.001669 6 C 0.345244 -0.032265 -0.001796 -0.001796 0.001669 5.135547 7 H -0.021460 -0.001796 0.000786 -0.000137 0.000006 0.377506 8 H -0.021460 0.001669 0.000006 0.000006 -0.000029 0.377506 9 H -0.021460 -0.001796 -0.000137 0.000786 0.000006 0.377506 10 C 0.345244 -0.032265 -0.001796 0.001669 -0.001796 -0.032265 11 H -0.021460 -0.001796 -0.000137 0.000006 0.000786 0.001669 12 H -0.021460 0.001669 0.000006 -0.000029 0.000006 -0.001796 13 H -0.021460 -0.001796 0.000786 0.000006 -0.000137 -0.001796 14 C 0.345244 -0.032265 0.001669 -0.001796 -0.001796 -0.032265 15 H -0.021460 0.001669 -0.000029 0.000006 0.000006 -0.001796 16 H -0.021460 -0.001796 0.000006 -0.000137 0.000786 0.001669 17 H -0.021460 -0.001796 0.000006 0.000786 -0.000137 -0.001796 7 8 9 10 11 12 1 P -0.021460 -0.021460 -0.021460 0.345244 -0.021460 -0.021460 2 C -0.001796 0.001669 -0.001796 -0.032265 -0.001796 0.001669 3 H 0.000786 0.000006 -0.000137 -0.001796 -0.000137 0.000006 4 H -0.000137 0.000006 0.000786 0.001669 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001796 0.000786 0.000006 6 C 0.377506 0.377506 0.377506 -0.032265 0.001669 -0.001796 7 H 0.484077 -0.016357 -0.016357 -0.001796 0.000006 -0.000137 8 H -0.016357 0.484077 -0.016357 -0.001796 0.000006 0.000786 9 H -0.016357 -0.016357 0.484077 0.001669 -0.000029 0.000006 10 C -0.001796 -0.001796 0.001669 5.135547 0.377506 0.377506 11 H 0.000006 0.000006 -0.000029 0.377506 0.484077 -0.016357 12 H -0.000137 0.000786 0.000006 0.377506 -0.016357 0.484077 13 H 0.000786 -0.000137 0.000006 0.377506 -0.016357 -0.016357 14 C 0.001669 -0.001796 -0.001796 -0.032265 -0.001796 -0.001796 15 H 0.000006 0.000786 -0.000137 -0.001796 -0.000137 0.000786 16 H -0.000029 0.000006 0.000006 -0.001796 0.000786 -0.000137 17 H 0.000006 -0.000137 0.000786 0.001669 0.000006 0.000006 13 14 15 16 17 1 P -0.021460 0.345244 -0.021460 -0.021460 -0.021460 2 C -0.001796 -0.032265 0.001669 -0.001796 -0.001796 3 H 0.000786 0.001669 -0.000029 0.000006 0.000006 4 H 0.000006 -0.001796 0.000006 -0.000137 0.000786 5 H -0.000137 -0.001796 0.000006 0.000786 -0.000137 6 C -0.001796 -0.032265 -0.001796 0.001669 -0.001796 7 H 0.000786 0.001669 0.000006 -0.000029 0.000006 8 H -0.000137 -0.001796 0.000786 0.000006 -0.000137 9 H 0.000006 -0.001796 -0.000137 0.000006 0.000786 10 C 0.377506 -0.032265 -0.001796 -0.001796 0.001669 11 H -0.016357 -0.001796 -0.000137 0.000786 0.000006 12 H -0.016357 -0.001796 0.000786 -0.000137 0.000006 13 H 0.484077 0.001669 0.000006 0.000006 -0.000029 14 C 0.001669 5.135547 0.377506 0.377506 0.377506 15 H 0.000006 0.377506 0.484077 -0.016357 -0.016357 16 H 0.000006 0.377506 -0.016357 0.484077 -0.016357 17 H -0.000029 0.377506 -0.016357 -0.016357 0.484077 Mulliken charges: 1 1 P 0.724281 2 C -0.510743 3 H 0.193224 4 H 0.193224 5 H 0.193224 6 C -0.510743 7 H 0.193224 8 H 0.193224 9 H 0.193224 10 C -0.510743 11 H 0.193224 12 H 0.193224 13 H 0.193224 14 C -0.510743 15 H 0.193224 16 H 0.193224 17 H 0.193224 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724281 2 C 0.068930 6 C 0.068930 10 C 0.068930 14 C 0.068930 APT charges: 1 1 P 1.254864 2 C -0.269829 3 H 0.068704 4 H 0.068704 5 H 0.068704 6 C -0.269829 7 H 0.068704 8 H 0.068704 9 H 0.068704 10 C -0.269829 11 H 0.068704 12 H 0.068704 13 H 0.068704 14 C -0.269829 15 H 0.068704 16 H 0.068704 17 H 0.068704 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.254864 2 C -0.063716 6 C -0.063716 10 C -0.063716 14 C -0.063716 Electronic spatial extent (au): = 603.1064 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8538 YYYY= -246.8538 ZZZZ= -246.8538 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3986 XXZZ= -74.3986 YYZZ= -74.3986 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626792213353D+02 E-N=-1.693575420755D+03 KE= 4.978535052404D+02 Symmetry A KE= 2.853336323610D+02 Symmetry B1 KE= 7.083995762646D+01 Symmetry B2 KE= 7.083995762646D+01 Symmetry B3 KE= 7.083995762646D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342802 106.043706 2 (T2)--O -10.376139 15.881645 3 (T2)--O -10.376139 15.881645 4 (T2)--O -10.376139 15.881645 5 (A1)--O -10.376134 15.882453 6 (A1)--O -6.808224 15.682445 7 (T2)--O -4.969766 14.704863 8 (T2)--O -4.969766 14.704863 9 (T2)--O -4.969766 14.704863 10 (A1)--O -0.992763 1.499363 11 (T2)--O -0.890848 1.374171 12 (T2)--O -0.890848 1.374171 13 (T2)--O -0.890848 1.374171 14 (A1)--O -0.732992 1.627602 15 (T2)--O -0.633759 1.029722 16 (T2)--O -0.633759 1.029722 17 (T2)--O -0.633759 1.029722 18 (E)--O -0.602264 0.965624 19 (E)--O -0.602264 0.965624 20 (T1)--O -0.578759 1.048127 21 (T1)--O -0.578759 1.048127 22 (T1)--O -0.578759 1.048127 23 (T2)--O -0.539278 1.381452 24 (T2)--O -0.539278 1.381452 25 (T2)--O -0.539278 1.381452 26 (T2)--V -0.110083 1.504130 27 (T2)--V -0.110083 1.504130 28 (T2)--V -0.110083 1.504130 29 (A1)--V -0.101565 0.893119 30 (A1)--V -0.050972 2.726398 31 (E)--V -0.041306 0.829345 32 (E)--V -0.041306 0.829345 33 (T2)--V -0.038271 0.862918 34 (T2)--V -0.038271 0.862918 35 (T2)--V -0.038271 0.862918 36 (T2)--V 0.006356 1.143514 37 (T2)--V 0.006356 1.143514 38 (T2)--V 0.006356 1.143514 39 (T1)--V 0.025558 1.012252 40 (T1)--V 0.025558 1.012252 41 (T1)--V 0.025558 1.012252 42 (T2)--V 0.197240 1.952236 43 (T2)--V 0.197240 1.952236 44 (T2)--V 0.197240 1.952236 45 (E)--V 0.247595 1.735162 46 (E)--V 0.247595 1.735162 47 (A1)--V 0.296698 1.650417 48 (T2)--V 0.435760 1.925258 49 (T2)--V 0.435760 1.925258 50 (T2)--V 0.435760 1.925258 51 (T2)--V 0.467364 1.878422 52 (T2)--V 0.467364 1.878422 53 (T2)--V 0.467364 1.878422 54 (A1)--V 0.473984 1.859717 55 (E)--V 0.569702 1.890922 56 (E)--V 0.569702 1.890922 57 (T1)--V 0.576927 1.779515 58 (T1)--V 0.576927 1.779515 59 (T1)--V 0.576927 1.779515 60 (T2)--V 0.685444 2.264928 61 (T2)--V 0.685444 2.264928 62 (T2)--V 0.685444 2.264928 63 (T1)--V 0.697350 2.477449 64 (T1)--V 0.697350 2.477449 65 (T1)--V 0.697350 2.477449 66 (A1)--V 0.711011 2.551996 67 (T2)--V 0.716198 2.657794 68 (T2)--V 0.716198 2.657794 69 (T2)--V 0.716198 2.657794 70 (E)--V 0.741074 2.422148 71 (E)--V 0.741074 2.422148 72 (T2)--V 0.816134 2.752706 73 (T2)--V 0.816134 2.752706 74 (T2)--V 0.816134 2.752706 75 (T2)--V 1.095738 2.254704 76 (T2)--V 1.095738 2.254704 77 (T2)--V 1.095738 2.254704 78 (T1)--V 1.228265 2.454561 79 (T1)--V 1.228265 2.454561 80 (T1)--V 1.228265 2.454561 81 (A1)--V 1.238300 2.314774 82 (E)--V 1.307268 2.554054 83 (E)--V 1.307268 2.554054 84 (T2)--V 1.505785 2.729384 85 (T2)--V 1.505785 2.729384 86 (T2)--V 1.505785 2.729384 87 (A1)--V 1.751113 3.728156 88 (T1)--V 1.852282 2.841517 89 (T1)--V 1.852282 2.841517 90 (T1)--V 1.852282 2.841517 91 (A2)--V 1.853264 2.835575 92 (E)--V 1.874245 3.113332 93 (E)--V 1.874245 3.113332 94 (T2)--V 1.879984 3.197029 95 (T2)--V 1.879984 3.197029 96 (T2)--V 1.879984 3.197029 97 (T1)--V 1.932638 3.277120 98 (T1)--V 1.932638 3.277120 99 (T1)--V 1.932638 3.277120 100 (T2)--V 1.965392 3.591754 101 (T2)--V 1.965392 3.591754 102 (T2)--V 1.965392 3.591754 103 (T1)--V 2.146819 3.208617 104 (T1)--V 2.146819 3.208617 105 (T1)--V 2.146819 3.208617 106 (T2)--V 2.191102 3.327952 107 (T2)--V 2.191102 3.327952 108 (T2)--V 2.191102 3.327952 109 (E)--V 2.194096 3.379210 110 (E)--V 2.194096 3.379210 111 (A1)--V 2.419534 3.507037 112 (T2)--V 2.474971 3.540304 113 (T2)--V 2.474971 3.540304 114 (T2)--V 2.474971 3.540304 115 (E)--V 2.611281 3.783864 116 (E)--V 2.611281 3.783864 117 (T1)--V 2.653589 3.780506 118 (T1)--V 2.653589 3.780506 119 (T1)--V 2.653589 3.780506 120 (T2)--V 2.673794 3.825292 121 (T2)--V 2.673794 3.825292 122 (T2)--V 2.673794 3.825292 123 (A1)--V 2.958162 5.190857 124 (T2)--V 3.006444 4.925615 125 (T2)--V 3.006444 4.925615 126 (T2)--V 3.006444 4.925615 127 (T2)--V 3.224503 5.073057 128 (T2)--V 3.224503 5.073057 129 (T2)--V 3.224503 5.073057 130 (E)--V 3.243250 5.075926 131 (E)--V 3.243250 5.075926 132 (T1)--V 3.251486 5.055042 133 (T1)--V 3.251486 5.055042 134 (T1)--V 3.251486 5.055042 135 (A1)--V 3.349881 10.516762 136 (A1)--V 4.262487 9.986732 137 (T2)--V 4.273442 10.005121 138 (T2)--V 4.273442 10.005121 139 (T2)--V 4.273442 10.005121 Total kinetic energy from orbitals= 4.978535052403D+02 Exact polarizability: 60.528 0.000 60.528 0.000 0.000 60.528 Approx polarizability: 83.304 0.000 83.304 0.000 0.000 83.304 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ frequency 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 -76.49158 2 P 1 S Cor( 2S) 1.99865 -7.46647 3 P 1 S Val( 3S) 1.03685 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50110 5 P 1 S Ryd( 5S) 0.00000 3.25271 6 P 1 px Cor( 2p) 1.99983 -4.96014 7 P 1 px Val( 3p) 0.75051 -0.24748 8 P 1 px Ryd( 4p) 0.00056 0.22888 9 P 1 py Cor( 2p) 1.99983 -4.96014 10 P 1 py Val( 3p) 0.75051 -0.24748 11 P 1 py Ryd( 4p) 0.00056 0.22888 12 P 1 pz Cor( 2p) 1.99983 -4.96014 13 P 1 pz Val( 3p) 0.75051 -0.24748 14 P 1 pz Ryd( 4p) 0.00056 0.22888 15 P 1 dxy Ryd( 3d) 0.01133 0.87837 16 P 1 dxz Ryd( 3d) 0.01133 0.87837 17 P 1 dyz Ryd( 3d) 0.01133 0.87837 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65134 19 P 1 dz2 Ryd( 3d) 0.00449 0.65134 20 C 2 S Cor( 1S) 1.99942 -10.25529 21 C 2 S Val( 2S) 1.20600 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10823 24 C 2 px Val( 2p) 1.28199 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28199 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28199 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23933 31 C 2 dxz Ryd( 3d) 0.00094 2.23933 32 C 2 dyz Ryd( 3d) 0.00094 2.23933 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75460 34 C 2 dz2 Ryd( 3d) 0.00010 1.75460 35 H 3 S Val( 1S) 0.70112 -0.07627 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00014 2.35311 38 H 3 py Ryd( 2p) 0.00017 2.37130 39 H 3 pz Ryd( 2p) 0.00017 2.37130 40 H 4 S Val( 1S) 0.70112 -0.07627 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00017 2.37130 43 H 4 py Ryd( 2p) 0.00014 2.35311 44 H 4 pz Ryd( 2p) 0.00017 2.37130 45 H 5 S Val( 1S) 0.70112 -0.07627 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00017 2.37130 48 H 5 py Ryd( 2p) 0.00017 2.37130 49 H 5 pz Ryd( 2p) 0.00014 2.35311 50 C 6 S Cor( 1S) 1.99942 -10.25529 51 C 6 S Val( 2S) 1.20600 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10823 54 C 6 px Val( 2p) 1.28199 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28199 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28199 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23933 61 C 6 dxz Ryd( 3d) 0.00094 2.23933 62 C 6 dyz Ryd( 3d) 0.00094 2.23933 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75460 64 C 6 dz2 Ryd( 3d) 0.00010 1.75460 65 H 7 S Val( 1S) 0.70112 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37130 68 H 7 py Ryd( 2p) 0.00014 2.35311 69 H 7 pz Ryd( 2p) 0.00017 2.37130 70 H 8 S Val( 1S) 0.70112 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37130 73 H 8 py Ryd( 2p) 0.00017 2.37130 74 H 8 pz Ryd( 2p) 0.00014 2.35311 75 H 9 S Val( 1S) 0.70112 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35311 78 H 9 py Ryd( 2p) 0.00017 2.37130 79 H 9 pz Ryd( 2p) 0.00017 2.37130 80 C 10 S Cor( 1S) 1.99942 -10.25529 81 C 10 S Val( 2S) 1.20600 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10823 84 C 10 px Val( 2p) 1.28199 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28199 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28199 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23933 91 C 10 dxz Ryd( 3d) 0.00094 2.23933 92 C 10 dyz Ryd( 3d) 0.00094 2.23933 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75460 94 C 10 dz2 Ryd( 3d) 0.00010 1.75460 95 H 11 S Val( 1S) 0.70112 -0.07627 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35311 98 H 11 py Ryd( 2p) 0.00017 2.37130 99 H 11 pz Ryd( 2p) 0.00017 2.37130 100 H 12 S Val( 1S) 0.70112 -0.07627 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37130 103 H 12 py Ryd( 2p) 0.00014 2.35311 104 H 12 pz Ryd( 2p) 0.00017 2.37130 105 H 13 S Val( 1S) 0.70112 -0.07627 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37130 108 H 13 py Ryd( 2p) 0.00017 2.37130 109 H 13 pz Ryd( 2p) 0.00014 2.35311 110 C 14 S Cor( 1S) 1.99942 -10.25529 111 C 14 S Val( 2S) 1.20600 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10823 114 C 14 px Val( 2p) 1.28199 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28199 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28199 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23933 121 C 14 dxz Ryd( 3d) 0.00094 2.23933 122 C 14 dyz Ryd( 3d) 0.00094 2.23933 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75460 124 C 14 dz2 Ryd( 3d) 0.00010 1.75460 125 H 15 S Val( 1S) 0.70112 -0.07627 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00014 2.35311 128 H 15 py Ryd( 2p) 0.00017 2.37130 129 H 15 pz Ryd( 2p) 0.00017 2.37130 130 H 16 S Val( 1S) 0.70112 -0.07627 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00017 2.37130 133 H 16 py Ryd( 2p) 0.00014 2.35311 134 H 16 pz Ryd( 2p) 0.00017 2.37130 135 H 17 S Val( 1S) 0.70112 -0.07627 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00017 2.37130 138 H 17 py Ryd( 2p) 0.00017 2.37130 139 H 17 pz Ryd( 2p) 0.00014 2.35311 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 1.66681 9.99814 3.28839 0.04667 13.33319 C 2 -1.06021 1.99942 5.05197 0.00882 7.06021 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 -1.06021 1.99942 5.05197 0.00882 7.06021 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 -1.06021 1.99942 5.05197 0.00882 7.06021 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 -1.06021 1.99942 5.05197 0.00882 7.06021 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 31.90970 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% 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 49.72317 0.27683 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 31.72737 ( 99.148% of 32) ================== ============================ Total Lewis 49.72317 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22651 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27683 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 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 ( 59.57%) 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 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 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 ( 59.57%) 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 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 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 ( 59.57%) 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 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 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 ( 59.57%) 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 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 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( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 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( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00449) 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. (0.00449) 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( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1210 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 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( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 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( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 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( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.88( 95.43%) 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( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 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( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.88( 95.43%) 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. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 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 ( 40.43%) -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 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 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 ( 40.43%) -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 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 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 ( 40.43%) -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 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 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 ( 40.43%) -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 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 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 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 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 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 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 54.5 134.5 54.0 133.4 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 124.8 45.0 123.8 45.0 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 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 55.2 315.0 56.2 315.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 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 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /130. BD*( 1) C 2 - H 5 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 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 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 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 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 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /125. BD*( 1) P 1 - C 6 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 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 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 1.98031 -0.78615 125(g),126(g),127(g),132(v) 135(v),137(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78615 124(g),126(g),127(g),130(v) 134(v),138(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78615 124(g),125(g),127(g),129(v) 133(v),139(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78615 124(g),125(g),126(g),128(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 127(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 125(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 124(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 125(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 126(v) 17. CR ( 1) P 1 2.00000 -76.49157 18. CR ( 2) P 1 1.99865 -7.46622 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96015 20. CR ( 4) P 1 1.99983 -4.96015 21. CR ( 5) P 1 1.99983 -4.96015 22. CR ( 1) C 2 1.99942 -10.25528 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25528 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25528 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25528 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85506 27. RY*( 2) P 1 0.00546 0.85506 28. RY*( 3) P 1 0.00546 0.85506 29. RY*( 4) P 1 0.00449 0.65134 30. RY*( 5) P 1 0.00449 0.65134 31. RY*( 6) P 1 0.00204 0.50083 32. RY*( 7) P 1 0.00048 0.22986 33. RY*( 8) P 1 0.00048 0.22986 34. RY*( 9) P 1 0.00048 0.22986 35. RY*( 10) P 1 0.00000 3.25271 36. RY*( 1) C 2 0.00114 0.96576 37. RY*( 2) C 2 0.00094 0.65366 38. RY*( 3) C 2 0.00094 0.65366 39. RY*( 4) C 2 0.00016 0.83819 40. RY*( 5) C 2 0.00001 4.05540 41. RY*( 6) C 2 0.00001 2.03303 42. RY*( 7) C 2 0.00001 2.04849 43. RY*( 8) C 2 0.00001 2.05967 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56859 47. RY*( 2) H 3 0.00007 2.06275 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81556 50. RY*( 1) H 4 0.00059 0.56859 51. RY*( 2) H 4 0.00007 2.06275 52. RY*( 3) H 4 0.00005 2.14037 53. RY*( 4) H 4 0.00000 2.81556 54. RY*( 1) H 5 0.00059 0.56859 55. RY*( 2) H 5 0.00007 2.06275 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81556 58. RY*( 1) C 6 0.00114 0.96576 59. RY*( 2) C 6 0.00094 0.65366 60. RY*( 3) C 6 0.00094 0.65366 61. RY*( 4) C 6 0.00016 0.83819 62. RY*( 5) C 6 0.00001 4.05540 63. RY*( 6) C 6 0.00001 2.03303 64. RY*( 7) C 6 0.00001 2.04849 65. RY*( 8) C 6 0.00001 2.05967 66. RY*( 9) C 6 0.00001 1.74779 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56859 69. RY*( 2) H 7 0.00007 2.06275 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81556 72. RY*( 1) H 8 0.00059 0.56859 73. RY*( 2) H 8 0.00007 2.06275 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81556 76. RY*( 1) H 9 0.00059 0.56859 77. RY*( 2) H 9 0.00007 2.06275 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81556 80. RY*( 1) C 10 0.00114 0.96576 81. RY*( 2) C 10 0.00094 0.65366 82. RY*( 3) C 10 0.00094 0.65366 83. RY*( 4) C 10 0.00016 0.83819 84. RY*( 5) C 10 0.00001 4.05540 85. RY*( 6) C 10 0.00001 2.03303 86. RY*( 7) C 10 0.00001 2.04849 87. RY*( 8) C 10 0.00001 2.05967 88. RY*( 9) C 10 0.00001 1.74779 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56859 91. RY*( 2) H 11 0.00007 2.06275 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81556 94. RY*( 1) H 12 0.00059 0.56859 95. RY*( 2) H 12 0.00007 2.06275 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81556 98. RY*( 1) H 13 0.00059 0.56859 99. RY*( 2) H 13 0.00007 2.06275 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81556 102. RY*( 1) C 14 0.00114 0.96576 103. RY*( 2) C 14 0.00094 0.65366 104. RY*( 3) C 14 0.00094 0.65366 105. RY*( 4) C 14 0.00016 0.83819 106. RY*( 5) C 14 0.00001 4.05540 107. RY*( 6) C 14 0.00001 2.03303 108. RY*( 7) C 14 0.00001 2.04849 109. RY*( 8) C 14 0.00001 2.05967 110. RY*( 9) C 14 0.00001 1.74779 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56859 113. RY*( 2) H 15 0.00007 2.06275 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81556 116. RY*( 1) H 16 0.00059 0.56859 117. RY*( 2) H 16 0.00007 2.06275 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81556 120. RY*( 1) H 17 0.00059 0.56859 121. RY*( 2) H 17 0.00007 2.06275 122. RY*( 3) H 17 0.00005 2.14037 123. RY*( 4) H 17 0.00000 2.81556 124. BD*( 1) P 1 - C 2 0.04345 0.03226 125. BD*( 1) P 1 - C 6 0.04345 0.03226 126. BD*( 1) P 1 - C 10 0.04345 0.03226 127. BD*( 1) P 1 - C 14 0.04345 0.03226 128. BD*( 1) C 2 - H 3 0.00439 0.27754 129. BD*( 1) C 2 - H 4 0.00439 0.27754 130. BD*( 1) C 2 - H 5 0.00439 0.27754 131. BD*( 1) C 6 - H 7 0.00439 0.27754 132. BD*( 1) C 6 - H 8 0.00439 0.27754 133. BD*( 1) C 6 - H 9 0.00439 0.27754 134. BD*( 1) C 10 - H 11 0.00439 0.27754 135. BD*( 1) C 10 - H 12 0.00439 0.27754 136. BD*( 1) C 10 - H 13 0.00439 0.27754 137. BD*( 1) C 14 - H 15 0.00439 0.27754 138. BD*( 1) C 14 - H 16 0.00439 0.27754 139. BD*( 1) C 14 - H 17 0.00439 0.27754 ------------------------------- Total Lewis 49.72317 ( 99.4463%) Valence non-Lewis 0.22651 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 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 --- -0.0034 -0.0031 -0.0026 50.7931 50.7931 50.7931 Low frequencies --- 187.1415 211.9878 211.9878 Diagonal vibrational polarizability: 3.5434181 3.5434181 3.5434181 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 -- 187.1415 211.9235 211.9235 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0208 0.0271 0.0271 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 0.01 -0.01 0.00 0.01 0.00 -0.01 3 1 0.00 0.20 -0.20 0.03 -0.21 0.21 0.03 0.22 -0.23 4 1 -0.20 0.00 0.20 0.21 -0.03 -0.21 -0.20 0.00 0.20 5 1 0.20 -0.20 0.00 -0.18 0.18 0.00 0.23 -0.22 -0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 7 1 0.20 0.00 0.20 -0.22 0.03 -0.21 -0.19 0.00 -0.19 8 1 -0.20 0.20 0.00 0.19 -0.19 0.00 0.22 -0.22 0.02 9 1 0.00 -0.20 -0.20 -0.03 0.22 0.21 0.03 0.22 0.22 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 11 1 0.00 0.20 0.20 0.03 0.22 0.21 -0.03 0.20 0.20 12 1 0.20 0.00 -0.20 0.22 0.03 -0.21 0.17 0.00 -0.17 13 1 -0.20 -0.20 0.00 -0.19 -0.19 0.00 -0.20 -0.20 0.03 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.00 -0.20 0.20 -0.03 -0.21 0.21 -0.03 0.20 -0.21 16 1 -0.20 0.00 -0.20 -0.21 -0.03 -0.21 0.18 0.00 0.18 17 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.20 -0.20 -0.03 4 5 6 T1 E E Frequencies -- 211.9235 226.8406 226.8406 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0271 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 0.00 0.01 -0.01 0.14 -0.09 -0.06 -0.02 -0.11 0.13 3 1 0.00 -0.17 0.17 0.29 -0.02 0.02 -0.04 -0.17 0.17 4 1 0.20 0.03 -0.20 0.14 -0.18 -0.14 -0.10 -0.23 0.10 5 1 -0.20 0.20 -0.03 0.16 -0.16 -0.12 0.07 -0.07 0.27 6 6 0.00 0.01 0.01 -0.14 0.09 -0.06 0.02 0.11 0.13 7 1 0.20 0.03 0.20 -0.14 0.18 -0.14 0.10 0.23 0.10 8 1 -0.20 0.20 0.03 -0.16 0.16 -0.12 -0.07 0.07 0.27 9 1 0.00 -0.17 -0.17 -0.29 0.02 0.02 0.04 0.17 0.17 10 6 0.00 -0.01 -0.01 -0.14 -0.09 0.06 0.02 -0.11 -0.13 11 1 0.00 0.20 0.20 -0.29 -0.02 -0.02 0.04 -0.17 -0.17 12 1 0.22 -0.03 -0.22 -0.14 -0.18 0.14 0.10 -0.23 -0.10 13 1 -0.22 -0.22 -0.02 -0.16 -0.16 0.12 -0.07 -0.07 -0.27 14 6 0.00 -0.01 0.01 0.14 0.09 0.06 -0.02 0.11 -0.13 15 1 0.00 0.20 -0.20 0.29 0.02 -0.02 -0.04 0.17 -0.17 16 1 0.22 -0.03 0.22 0.14 0.18 0.14 -0.10 0.23 -0.10 17 1 -0.22 -0.22 0.02 0.16 0.16 0.12 0.07 0.07 -0.27 7 8 9 T2 T2 T2 Frequencies -- 269.9969 269.9969 269.9969 Red. masses -- 2.4731 2.4731 2.4731 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8031 1.8031 1.8031 Atom AN X Y Z X Y Z X Y Z 1 15 0.13 0.00 -0.01 0.01 0.02 0.13 0.00 0.13 -0.02 2 6 -0.05 0.09 0.10 0.11 0.09 -0.03 0.08 -0.07 0.10 3 1 -0.25 -0.01 0.01 0.21 0.19 -0.03 0.17 -0.09 0.21 4 1 -0.07 0.18 0.20 0.19 0.16 -0.05 -0.03 -0.28 0.01 5 1 -0.05 0.20 0.21 0.03 0.00 -0.21 0.20 -0.07 0.22 6 6 -0.04 0.10 -0.10 -0.08 -0.10 -0.07 0.11 -0.04 -0.09 7 1 -0.05 0.20 -0.20 -0.20 -0.22 -0.07 0.04 -0.22 0.01 8 1 -0.05 0.20 -0.19 0.03 0.00 -0.29 0.20 -0.07 -0.14 9 1 -0.23 0.01 -0.01 -0.17 -0.21 -0.09 0.23 -0.03 -0.19 10 6 -0.06 -0.10 0.10 0.08 -0.11 -0.06 -0.11 -0.03 -0.09 11 1 -0.26 0.00 0.00 0.15 -0.21 -0.09 -0.21 -0.03 -0.19 12 1 -0.07 -0.19 0.20 0.19 -0.24 -0.05 -0.03 -0.21 0.00 13 1 -0.07 -0.20 0.20 -0.03 -0.02 -0.27 -0.19 -0.05 -0.16 14 6 -0.05 -0.10 -0.09 -0.12 0.08 -0.04 -0.08 -0.06 0.11 15 1 -0.25 -0.01 0.01 -0.23 0.19 -0.03 -0.15 -0.09 0.21 16 1 -0.05 -0.21 -0.20 -0.20 0.14 -0.07 0.03 -0.27 0.02 17 1 -0.07 -0.20 -0.18 -0.04 -0.01 -0.22 -0.19 -0.05 0.24 10 11 12 A1 T2 T2 Frequencies -- 614.2689 760.3289 760.3289 Red. masses -- 3.8951 3.6114 3.6114 Frc consts -- 0.8659 1.2301 1.2301 IR Inten -- 0.0000 4.3871 4.3871 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.18 0.02 -0.12 -0.01 0.14 2 6 -0.15 -0.15 -0.15 -0.15 -0.10 -0.14 -0.04 -0.01 0.03 3 1 -0.14 -0.14 -0.14 -0.04 -0.11 -0.03 0.17 0.15 0.07 4 1 -0.14 -0.14 -0.14 -0.23 -0.28 -0.24 0.08 0.02 -0.06 5 1 -0.14 -0.14 -0.14 -0.04 -0.13 -0.06 -0.11 -0.16 -0.20 6 6 0.15 0.15 -0.15 -0.11 -0.06 0.12 0.15 0.18 -0.15 7 1 0.14 0.14 -0.14 -0.23 -0.28 0.21 0.08 0.05 -0.09 8 1 0.14 0.14 -0.14 0.02 -0.06 -0.02 0.24 0.18 -0.23 9 1 0.14 0.14 -0.14 -0.03 -0.11 0.00 0.20 0.16 -0.22 10 6 0.15 -0.15 0.15 0.10 -0.05 0.11 -0.06 0.02 0.02 11 1 0.14 -0.14 0.14 0.00 -0.08 -0.02 0.17 -0.14 0.07 12 1 0.14 -0.14 0.14 0.22 -0.28 0.21 0.04 0.02 -0.09 13 1 0.14 -0.14 0.14 -0.03 -0.06 -0.02 -0.11 0.18 -0.20 14 6 -0.15 0.15 0.15 0.14 -0.08 -0.13 0.14 -0.17 -0.13 15 1 -0.14 0.14 0.14 0.01 -0.08 0.00 0.20 -0.14 -0.22 16 1 -0.14 0.14 0.14 0.22 -0.28 -0.24 0.05 -0.01 -0.06 17 1 -0.14 0.14 0.14 0.03 -0.13 -0.06 0.24 -0.17 -0.23 13 14 15 T2 T1 T1 Frequencies -- 760.3289 830.7316 830.7316 Red. masses -- 3.6114 1.1718 1.1718 Frc consts -- 1.2301 0.4765 0.4765 IR Inten -- 4.3871 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.14 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.17 -0.13 0.04 0.00 -0.04 0.04 -0.04 0.00 3 1 -0.23 -0.16 -0.24 -0.24 -0.21 -0.10 -0.24 -0.11 -0.21 4 1 -0.05 0.01 -0.03 -0.11 0.00 0.10 0.10 0.24 0.21 5 1 -0.22 -0.14 -0.19 0.11 0.21 0.24 -0.10 0.11 0.00 6 6 0.04 -0.01 0.03 0.04 0.00 0.04 -0.04 0.04 0.00 7 1 -0.04 0.04 -0.09 -0.11 0.00 -0.11 -0.11 -0.24 0.21 8 1 0.07 0.16 -0.17 0.11 0.21 -0.24 0.11 -0.10 0.00 9 1 -0.20 -0.16 0.11 -0.24 -0.21 0.11 0.24 0.10 -0.21 10 6 -0.15 0.19 -0.16 -0.04 0.00 0.04 0.04 0.04 0.00 11 1 -0.23 0.19 -0.24 0.24 -0.21 0.11 -0.24 0.11 -0.20 12 1 -0.11 0.07 -0.09 0.11 0.00 -0.11 0.11 -0.24 0.20 13 1 -0.22 0.16 -0.20 -0.11 0.21 -0.24 -0.11 -0.11 0.00 14 6 0.01 0.03 0.06 -0.04 0.00 -0.04 -0.04 -0.04 0.00 15 1 -0.20 0.18 0.11 0.24 -0.21 -0.10 0.24 -0.11 -0.21 16 1 -0.10 0.04 -0.03 0.11 0.00 0.10 -0.11 0.24 0.21 17 1 0.07 -0.13 -0.16 -0.11 0.21 0.24 0.11 0.11 0.00 16 17 18 T1 E E Frequencies -- 830.7316 977.1752 977.1752 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4765 0.7294 0.7294 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 -0.04 0.04 -0.01 -0.05 0.06 -0.07 0.04 0.02 3 1 0.00 0.11 -0.11 0.04 0.13 -0.07 0.26 0.17 0.20 4 1 0.21 0.24 0.11 0.21 0.20 0.08 -0.04 -0.16 -0.20 5 1 -0.21 -0.11 -0.24 -0.21 -0.14 -0.24 0.03 -0.16 -0.09 6 6 0.00 -0.04 -0.04 0.01 0.05 0.06 0.07 -0.04 0.02 7 1 0.21 0.24 -0.10 -0.21 -0.20 0.08 0.04 0.16 -0.20 8 1 -0.21 -0.11 0.24 0.21 0.14 -0.24 -0.03 0.16 -0.09 9 1 0.00 0.11 0.11 -0.04 -0.13 -0.07 -0.26 -0.17 0.20 10 6 0.00 0.04 0.04 0.01 -0.05 -0.06 0.07 0.04 -0.02 11 1 0.00 -0.11 -0.11 -0.04 0.13 0.07 -0.26 0.17 -0.20 12 1 0.21 -0.24 0.11 -0.21 0.20 -0.08 0.04 -0.16 0.20 13 1 -0.21 0.11 -0.24 0.21 -0.14 0.24 -0.03 -0.16 0.09 14 6 0.00 0.04 -0.04 -0.01 0.05 -0.06 -0.07 -0.04 -0.02 15 1 0.00 -0.11 0.11 0.04 -0.13 0.07 0.26 -0.17 -0.20 16 1 0.21 -0.24 -0.11 0.21 -0.20 -0.08 -0.04 0.16 0.20 17 1 -0.21 0.11 0.24 -0.21 0.14 0.24 0.03 0.16 0.09 19 20 21 T2 T2 T2 Frequencies -- 1013.3634 1013.3634 1013.3634 Red. masses -- 1.5959 1.5959 1.5959 Frc consts -- 0.9656 0.9656 0.9656 IR Inten -- 77.5885 77.5885 77.5885 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.09 -0.02 0.08 0.01 -0.04 0.04 0.03 0.08 2 6 0.03 -0.08 0.03 -0.08 0.00 0.06 -0.01 0.01 -0.05 3 1 -0.16 -0.01 -0.24 0.26 0.25 0.13 -0.07 -0.11 0.01 4 1 0.20 0.28 0.21 0.11 -0.03 -0.16 -0.14 -0.13 -0.05 5 1 -0.23 0.01 -0.15 -0.11 -0.26 -0.25 0.09 0.05 0.09 6 6 0.04 -0.08 0.00 -0.06 0.02 0.02 -0.05 -0.03 -0.08 7 1 0.12 0.22 -0.20 -0.09 -0.18 0.17 0.22 0.12 0.04 8 1 -0.17 0.07 0.07 0.05 -0.10 0.04 -0.20 -0.24 0.30 9 1 -0.22 -0.08 0.24 0.11 0.05 -0.12 0.19 0.25 -0.03 10 6 -0.01 -0.07 -0.01 -0.08 -0.02 0.05 -0.02 -0.05 -0.06 11 1 0.12 -0.01 0.17 0.29 -0.25 0.17 0.01 0.10 0.12 12 1 -0.12 0.16 -0.11 0.07 0.08 -0.20 -0.23 0.25 -0.14 13 1 0.17 -0.02 0.13 -0.07 0.26 -0.22 0.20 -0.06 0.17 14 6 0.00 -0.07 0.04 -0.06 -0.04 0.02 -0.06 -0.01 -0.07 15 1 0.06 0.07 -0.16 0.15 -0.05 -0.16 0.27 -0.26 -0.14 16 1 -0.20 0.22 0.12 -0.13 0.22 0.20 0.13 0.00 0.13 17 1 0.23 -0.09 -0.22 0.09 0.10 0.00 -0.09 0.23 0.22 22 23 24 T2 T2 T2 Frequencies -- 1364.5743 1364.5743 1364.5743 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3194 1.3194 1.3194 IR Inten -- 21.0416 21.0416 21.0416 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 0.25 0.09 0.12 -0.24 -0.11 -0.11 -0.25 -0.12 -0.09 4 1 0.09 0.25 0.12 -0.11 -0.24 -0.09 -0.11 -0.25 -0.11 5 1 0.11 0.11 0.24 -0.11 -0.09 -0.24 -0.09 -0.12 -0.25 6 6 0.04 0.04 -0.04 0.04 0.04 -0.04 0.04 0.04 -0.04 7 1 -0.09 -0.24 0.12 -0.12 -0.25 0.09 -0.11 -0.24 0.11 8 1 -0.11 -0.11 0.24 -0.12 -0.09 0.25 -0.09 -0.12 0.24 9 1 -0.24 -0.09 0.12 -0.24 -0.11 0.11 -0.24 -0.12 0.09 10 6 -0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 11 1 0.25 -0.10 0.12 -0.24 0.11 -0.11 0.24 -0.11 0.09 12 1 0.10 -0.25 0.12 -0.12 0.24 -0.09 0.11 -0.24 0.11 13 1 0.11 -0.11 0.25 -0.12 0.09 -0.24 0.09 -0.11 0.24 14 6 0.04 -0.04 -0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 15 1 -0.24 0.09 0.11 -0.25 0.11 0.11 0.25 -0.12 -0.09 16 1 -0.09 0.24 0.11 -0.12 0.25 0.09 0.11 -0.24 -0.11 17 1 -0.10 0.10 0.23 -0.12 0.09 0.25 0.09 -0.12 -0.25 25 26 27 A1 T1 T1 Frequencies -- 1386.5557 1456.6937 1456.6937 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3432 1.3106 1.3106 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 0.02 -0.02 0.00 -0.02 0.00 0.02 3 1 -0.24 -0.11 -0.11 0.14 0.18 -0.07 -0.14 0.08 -0.18 4 1 -0.11 -0.24 -0.11 -0.18 -0.14 0.08 0.26 0.00 -0.26 5 1 -0.11 -0.11 -0.24 -0.26 0.26 0.00 0.18 -0.07 0.14 6 6 -0.04 -0.04 0.04 -0.02 0.02 0.00 -0.02 0.00 -0.02 7 1 0.11 0.24 -0.11 0.18 0.14 0.07 0.26 0.00 0.26 8 1 0.11 0.11 -0.24 0.25 -0.26 0.00 0.18 -0.07 -0.14 9 1 0.24 0.11 -0.11 -0.14 -0.18 -0.08 -0.14 0.07 0.18 10 6 -0.04 0.04 -0.04 0.02 0.02 0.00 0.02 0.00 -0.02 11 1 0.24 -0.11 0.11 0.14 -0.18 -0.07 0.14 0.07 0.18 12 1 0.11 -0.24 0.11 -0.18 0.14 0.07 -0.26 0.00 0.26 13 1 0.11 -0.11 0.24 -0.25 -0.25 0.00 -0.18 -0.08 -0.14 14 6 0.04 -0.04 -0.04 -0.02 -0.02 0.00 0.02 0.00 0.02 15 1 -0.24 0.11 0.11 -0.14 0.18 -0.07 0.14 0.07 -0.18 16 1 -0.11 0.24 0.11 0.18 -0.14 0.07 -0.25 0.00 -0.25 17 1 -0.11 0.11 0.24 0.26 0.26 0.00 -0.18 -0.07 0.14 28 29 30 T1 E E Frequencies -- 1456.6937 1463.6540 1463.6540 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 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 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 3 1 0.00 -0.26 0.26 -0.02 -0.26 0.25 -0.17 -0.04 -0.09 4 1 -0.07 0.14 0.18 -0.04 0.15 0.16 0.26 0.07 -0.20 5 1 0.08 -0.18 -0.14 0.10 -0.20 -0.14 0.24 -0.17 0.10 6 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 7 1 -0.07 0.14 -0.18 0.04 -0.15 0.16 -0.26 -0.07 -0.20 8 1 0.07 -0.18 0.14 -0.10 0.20 -0.14 -0.24 0.17 0.10 9 1 0.00 -0.25 -0.25 0.02 0.26 0.25 0.17 0.04 -0.09 10 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 11 1 0.00 0.26 0.26 0.02 -0.26 -0.25 0.17 -0.04 0.09 12 1 -0.07 -0.14 0.18 0.04 0.15 -0.16 -0.26 0.07 0.20 13 1 0.07 0.18 -0.14 -0.10 -0.20 0.14 -0.24 -0.17 -0.10 14 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 15 1 0.00 0.26 -0.26 -0.02 0.26 -0.25 -0.17 0.04 0.09 16 1 -0.08 -0.14 -0.18 -0.04 -0.15 -0.16 0.26 -0.07 0.20 17 1 0.07 0.18 0.14 0.10 0.20 0.14 0.24 0.17 -0.10 31 32 33 T2 T2 T2 Frequencies -- 1481.8660 1481.8660 1481.8660 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4763 25.4763 25.4763 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 2 6 0.00 -0.02 0.02 0.02 0.00 -0.01 0.02 -0.01 -0.01 3 1 0.01 0.31 -0.30 0.11 0.01 0.08 0.18 0.08 0.07 4 1 0.06 -0.19 -0.21 -0.20 -0.05 0.15 -0.25 -0.08 0.18 5 1 -0.10 0.24 0.17 -0.18 0.10 -0.10 -0.25 0.19 -0.07 6 6 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 7 1 -0.17 -0.10 -0.09 0.10 -0.17 0.24 -0.25 -0.08 -0.19 8 1 -0.19 0.15 0.05 -0.06 0.21 -0.19 -0.25 0.18 0.08 9 1 0.11 0.08 -0.01 -0.01 0.30 0.31 0.18 0.07 -0.08 10 6 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 11 1 -0.11 0.08 -0.01 0.02 0.30 0.31 0.18 -0.08 0.07 12 1 0.18 -0.10 -0.10 -0.10 -0.17 0.24 -0.25 0.08 0.18 13 1 0.19 0.15 0.05 0.05 0.21 -0.19 -0.25 -0.19 -0.07 14 6 0.00 -0.02 0.02 -0.02 0.00 -0.01 0.02 0.01 0.01 15 1 -0.01 0.31 -0.30 -0.11 0.01 0.08 0.18 -0.07 -0.08 16 1 -0.05 -0.19 -0.21 0.19 -0.05 0.15 -0.25 0.08 -0.19 17 1 0.10 0.24 0.17 0.17 0.09 -0.10 -0.25 -0.19 0.08 34 35 36 T2 T2 T2 Frequencies -- 3064.0643 3064.0643 3064.0643 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7143 5.7143 5.7143 IR Inten -- 4.8601 4.8601 4.8601 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 0.02 0.02 0.01 0.01 0.02 0.02 3 1 0.14 -0.13 -0.13 0.18 -0.18 -0.18 0.18 -0.18 -0.18 4 1 -0.14 0.14 -0.14 -0.18 0.18 -0.18 -0.18 0.18 -0.18 5 1 -0.13 -0.13 0.14 -0.18 -0.18 0.19 -0.18 -0.18 0.18 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.17 0.18 0.17 0.15 -0.15 -0.15 -0.17 0.18 0.17 8 1 -0.17 -0.17 -0.17 0.15 0.15 0.16 -0.17 -0.17 -0.18 9 1 0.17 -0.17 0.17 -0.15 0.15 -0.15 0.18 -0.18 0.18 10 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 11 1 -0.20 -0.19 0.19 0.15 0.14 -0.14 0.16 0.16 -0.16 12 1 0.20 0.20 0.20 -0.14 -0.15 -0.14 -0.15 -0.16 -0.15 13 1 0.19 -0.19 -0.20 -0.15 0.15 0.15 -0.15 0.15 0.16 14 6 -0.01 0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 15 1 -0.16 -0.16 -0.16 -0.19 -0.18 -0.18 0.16 0.16 0.16 16 1 0.16 0.16 -0.16 0.18 0.19 -0.18 -0.15 -0.15 0.15 17 1 0.15 -0.15 0.16 0.19 -0.19 0.19 -0.15 0.15 -0.15 37 38 39 A1 E E Frequencies -- 3065.7834 3157.9135 3157.9135 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7222 6.4976 6.4976 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 0.01 -0.04 0.03 0.04 -0.01 -0.03 3 1 0.17 -0.17 -0.17 -0.04 0.04 0.05 -0.23 0.23 0.23 4 1 -0.17 0.17 -0.17 -0.22 0.22 -0.22 -0.07 0.08 -0.08 5 1 -0.17 -0.17 0.17 0.18 0.18 -0.18 -0.15 -0.16 0.15 6 6 -0.01 -0.01 0.01 -0.01 0.04 0.03 -0.04 0.01 -0.03 7 1 0.17 -0.17 -0.17 0.22 -0.22 -0.22 0.07 -0.08 -0.08 8 1 0.17 0.17 0.17 -0.18 -0.18 -0.18 0.15 0.16 0.15 9 1 -0.17 0.17 -0.17 0.04 -0.04 0.05 0.23 -0.23 0.23 10 6 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.04 -0.01 0.03 11 1 -0.17 -0.17 0.17 0.04 0.04 -0.05 0.23 0.23 -0.23 12 1 0.17 0.17 0.17 0.22 0.22 0.22 0.07 0.08 0.08 13 1 0.17 -0.17 -0.17 -0.18 0.18 0.18 0.15 -0.16 -0.15 14 6 0.01 -0.01 -0.01 0.01 0.04 -0.03 0.04 0.01 0.03 15 1 0.17 0.17 0.17 -0.04 -0.04 -0.05 -0.23 -0.23 -0.23 16 1 -0.17 -0.17 0.17 -0.22 -0.22 0.22 -0.07 -0.08 0.08 17 1 -0.17 0.17 -0.17 0.18 -0.18 0.18 -0.15 0.16 -0.15 40 41 42 T1 T1 T1 Frequencies -- 3158.4487 3158.4487 3158.4487 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4877 6.4877 6.4877 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 -0.03 0.00 0.03 -0.03 0.03 0.00 0.00 -0.03 0.03 3 1 0.20 -0.21 -0.20 0.20 -0.20 -0.21 0.00 -0.01 0.01 4 1 -0.01 0.00 0.00 0.20 -0.20 0.21 -0.21 0.20 -0.20 5 1 0.20 0.21 -0.20 0.00 0.01 0.00 0.21 0.20 -0.20 6 6 -0.03 0.00 -0.03 0.03 -0.03 0.00 0.00 -0.03 -0.03 7 1 0.00 0.00 -0.01 -0.20 0.20 0.21 -0.21 0.20 0.20 8 1 0.20 0.21 0.20 0.01 0.00 0.00 0.21 0.20 0.20 9 1 0.20 -0.21 0.20 -0.20 0.20 -0.21 0.00 -0.01 0.00 10 6 0.03 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.03 0.03 11 1 -0.20 -0.21 0.20 0.20 0.20 -0.21 0.00 0.00 0.01 12 1 0.00 0.00 -0.01 0.20 0.20 0.21 -0.21 -0.20 -0.20 13 1 -0.20 0.21 0.20 -0.01 0.00 0.00 0.21 -0.20 -0.20 14 6 0.03 0.00 0.03 0.03 0.03 0.00 0.00 0.03 -0.03 15 1 -0.20 -0.21 -0.20 -0.20 -0.20 -0.21 0.00 0.01 -0.01 16 1 0.01 0.00 0.00 -0.20 -0.20 0.21 -0.21 -0.20 0.20 17 1 -0.20 0.21 -0.20 0.00 0.01 0.00 0.21 -0.20 0.20 43 44 45 T2 T2 T2 Frequencies -- 3160.1130 3160.1130 3160.1130 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4997 6.4997 6.4997 IR Inten -- 3.7138 3.7138 3.7138 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 0.04 -0.02 -0.02 -0.02 0.04 0.04 -0.02 -0.02 3 1 0.12 -0.12 -0.12 0.12 -0.13 -0.12 -0.23 0.23 0.23 4 1 0.23 -0.23 0.23 -0.12 0.11 -0.11 -0.12 0.12 -0.13 5 1 -0.13 -0.12 0.12 0.24 0.24 -0.23 -0.11 -0.12 0.11 6 6 -0.02 0.04 0.02 0.02 0.02 0.04 0.04 -0.02 0.02 7 1 0.23 -0.23 -0.23 0.13 -0.12 -0.12 -0.11 0.11 0.12 8 1 -0.13 -0.12 -0.12 -0.23 -0.23 -0.22 -0.12 -0.13 -0.12 9 1 0.12 -0.11 0.12 -0.11 0.12 -0.11 -0.23 0.24 -0.24 10 6 0.02 0.04 0.02 -0.02 0.02 0.04 0.04 0.02 -0.02 11 1 -0.12 -0.12 0.13 0.13 0.13 -0.12 -0.22 -0.23 0.23 12 1 -0.24 -0.23 -0.24 -0.12 -0.11 -0.11 -0.12 -0.12 -0.13 13 1 0.13 -0.12 -0.12 0.24 -0.24 -0.23 -0.11 0.12 0.11 14 6 0.02 0.04 -0.02 0.02 -0.02 0.04 0.04 0.02 0.02 15 1 -0.12 -0.12 -0.13 -0.11 -0.12 -0.11 -0.23 -0.24 -0.24 16 1 -0.23 -0.23 0.23 0.13 0.12 -0.12 -0.11 -0.11 0.12 17 1 0.12 -0.11 0.12 -0.23 0.23 -0.23 -0.12 0.13 -0.13 ------------------- - 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 -- 545.39978 545.39978 545.39978 X 0.10290 0.00000 0.99469 Y 0.99469 0.00000 -0.10290 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30902 3.30902 3.30902 Zero-point vibrational energy 402072.2 (Joules/Mol) 96.09757 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 269.25 304.91 304.91 304.91 326.37 (Kelvin) 326.37 388.46 388.46 388.46 883.79 1093.94 1093.94 1093.94 1195.24 1195.24 1195.24 1405.94 1405.94 1458.00 1458.00 1458.00 1963.32 1963.32 1963.32 1994.94 2095.85 2095.85 2095.85 2105.87 2105.87 2132.07 2132.07 2132.07 4408.50 4408.50 4408.50 4410.97 4543.53 4543.53 4544.30 4544.30 4544.30 4546.69 4546.69 4546.69 Zero-point correction= 0.153141 (Hartree/Particle) Thermal correction to Energy= 0.161497 Thermal correction to Enthalpy= 0.162441 Thermal correction to Gibbs Free Energy= 0.124248 Sum of electronic and zero-point Energies= -500.674031 Sum of electronic and thermal Energies= -500.665675 Sum of electronic and thermal Enthalpies= -500.664731 Sum of electronic and thermal Free Energies= -500.702925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.341 30.069 80.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.563 24.107 19.297 Vibration 1 0.632 1.857 2.256 Vibration 2 0.643 1.823 2.027 Vibration 3 0.643 1.823 2.027 Vibration 4 0.643 1.823 2.027 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.708310D-57 -57.149776 -131.592223 Total V=0 0.195051D+14 13.290148 30.601697 Vib (Bot) 0.172578D-68 -68.763016 -158.332694 Vib (Bot) 1 0.107056D+01 0.029613 0.068186 Vib (Bot) 2 0.936482D+00 -0.028501 -0.065625 Vib (Bot) 3 0.936482D+00 -0.028501 -0.065625 Vib (Bot) 4 0.936482D+00 -0.028501 -0.065625 Vib (Bot) 5 0.869461D+00 -0.060750 -0.139882 Vib (Bot) 6 0.869461D+00 -0.060750 -0.139882 Vib (Bot) 7 0.715793D+00 -0.145213 -0.334365 Vib (Bot) 8 0.715793D+00 -0.145213 -0.334365 Vib (Bot) 9 0.715793D+00 -0.145213 -0.334365 Vib (Bot) 10 0.239511D+00 -0.620674 -1.429154 Vib (V=0) 0.475236D+02 1.676909 3.861225 Vib (V=0) 1 0.168157D+01 0.225715 0.519728 Vib (V=0) 2 0.156160D+01 0.193570 0.445712 Vib (V=0) 3 0.156160D+01 0.193570 0.445712 Vib (V=0) 4 0.156160D+01 0.193570 0.445712 Vib (V=0) 5 0.150298D+01 0.176952 0.407447 Vib (V=0) 6 0.150298D+01 0.176952 0.407447 Vib (V=0) 7 0.137313D+01 0.137712 0.317094 Vib (V=0) 8 0.137313D+01 0.137712 0.317094 Vib (V=0) 9 0.137313D+01 0.137712 0.317094 Vib (V=0) 10 0.105441D+01 0.023008 0.052977 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120154D+05 4.079738 9.393943 ***** 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 0.000185667 0.000185667 0.000185667 3 1 -0.000079779 -0.000061780 -0.000061780 4 1 -0.000061780 -0.000079779 -0.000061780 5 1 -0.000061780 -0.000061780 -0.000079779 6 6 -0.000185667 -0.000185667 0.000185667 7 1 0.000061780 0.000079779 -0.000061780 8 1 0.000061780 0.000061780 -0.000079779 9 1 0.000079779 0.000061780 -0.000061780 10 6 -0.000185667 0.000185667 -0.000185667 11 1 0.000079779 -0.000061780 0.000061780 12 1 0.000061780 -0.000079779 0.000061780 13 1 0.000061780 -0.000061780 0.000079779 14 6 0.000185667 -0.000185667 -0.000185667 15 1 -0.000079779 0.000061780 0.000061780 16 1 -0.000061780 0.000079779 0.000061780 17 1 -0.000061780 0.000061780 0.000079779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185667 RMS 0.000106793 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 --- 0.00134 0.00178 0.00178 0.00178 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03904 Eigenvalues --- 0.03934 0.03934 0.03934 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16042 0.16042 0.16042 0.20345 Eigenvalues --- 0.35916 0.35916 0.35916 0.56701 0.65103 Eigenvalues --- 0.65103 0.65103 0.72787 0.72787 0.72787 Eigenvalues --- 0.83654 0.83654 0.83654 0.86574 0.86574 Angle between quadratic step and forces= 52.89 degrees. ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 17. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.36D-16 for atom 2. 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 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 Y2 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 Z2 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 X3 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 Y3 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Z3 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 X4 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Y4 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 Z4 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 X5 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Y5 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Z5 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 X6 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 Y6 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 Z6 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 X7 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Y7 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 Z7 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 X8 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Y8 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Z8 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 X9 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 Y9 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Z9 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 X10 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 Y10 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 Z10 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 X11 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 Y11 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Z11 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 X12 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Y12 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 Z12 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 X13 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Y13 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Z13 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 X14 1.98174 0.00019 0.00000 0.00016 0.00016 1.98189 Y14 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 Z14 -1.98174 -0.00019 0.00000 -0.00016 -0.00016 -1.98189 X15 0.80227 -0.00008 0.00000 -0.00133 -0.00133 0.80094 Y15 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Z15 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 X16 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Y16 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 Z16 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 X17 3.18124 -0.00006 0.00000 -0.00068 -0.00068 3.18056 Y17 -3.18124 0.00006 0.00000 0.00068 0.00068 -3.18056 Z17 -0.80227 0.00008 0.00000 0.00133 0.00133 -0.80094 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-1.314624D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| SG2317|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[P(CH3)4]+ frequency||1,1|P,0.,0.,0.|C,1.048689,1.048689,1.0 48689|H,0.424543,1.683442,1.683442|H,1.683442,0.424543,1.683442|H,1.68 3442,1.683442,0.424543|C,-1.048689,-1.048689,1.048689|H,-1.683442,-0.4 24543,1.683442|H,-1.683442,-1.683442,0.424543|H,-0.424543,-1.683442,1. 683442|C,-1.048689,1.048689,-1.048689|H,-0.424543,1.683442,-1.683442|H ,-1.683442,0.424543,-1.683442|H,-1.683442,1.683442,-0.424543|C,1.04868 9,-1.048689,-1.048689|H,0.424543,-1.683442,-1.683442|H,1.683442,-0.424 543,-1.683442|H,1.683442,-1.683442,-0.424543||Version=EM64W-G09RevD.01 |State=1-A1|HF=-500.8271723|RMSD=7.750e-009|RMSF=1.068e-004|ZeroPoint= 0.1531412|Thermal=0.1614968|Dipole=0.,0.,0.|DipoleDeriv=1.2548637,0.,0 .,0.,1.2548637,0.,0.,0.,1.2548637,-0.2698288,0.0056661,0.0056661,0.005 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:09:35 2019.