Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11844. 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 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\PMe4\PME4_FREQ_JH3416V3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; -------------- PMe4_Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81599 H -0.89014 -0.51392 2.18849 H 0.89014 -0.51392 2.18849 H 0. 1.02784 2.18849 C 0. -1.71213 -0.60533 H -0.89014 -2.23463 -0.24497 H 0. -1.72071 -1.69856 H 0.89014 -2.23463 -0.24497 C -1.48275 0.85606 -0.60533 H -1.49018 1.8882 -0.24497 H -1.49018 0.86036 -1.69856 H -2.38032 0.34643 -0.24497 C 1.48275 0.85606 -0.60533 H 2.38032 0.34643 -0.24497 H 1.49018 0.86036 -1.69856 H 1.49018 1.8882 -0.24497 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.815985 2 1 0 -0.890139 -0.513922 2.188486 3 1 0 0.890139 -0.513922 2.188486 4 1 0 0.000000 1.027844 2.188486 5 6 0 0.000000 -1.712127 -0.605328 6 1 0 -0.890139 -2.234632 -0.244965 7 1 0 0.000000 -1.720710 -1.698556 8 1 0 0.890139 -2.234632 -0.244965 9 6 0 -1.482746 0.856064 -0.605328 10 1 0 -1.490179 1.888199 -0.244965 11 1 0 -1.490179 0.860355 -1.698556 12 1 0 -2.380318 0.346433 -0.244965 13 6 0 1.482746 0.856064 -0.605328 14 1 0 2.380318 0.346433 -0.244965 15 1 0 1.490179 0.860355 -1.698556 16 1 0 1.490179 1.888199 -0.244965 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093261 0.000000 3 H 1.093261 1.780278 0.000000 4 H 1.093261 1.780278 1.780278 0.000000 5 C 2.965492 3.167561 3.167561 3.913163 0.000000 6 H 3.167561 2.980357 3.471587 4.166267 1.093261 7 H 3.913163 4.166267 4.166267 4.760635 1.093261 8 H 3.167561 3.471587 2.980357 4.166267 1.093261 9 C 2.965492 3.167561 3.913163 3.167561 2.965492 10 H 3.167561 3.471587 4.166267 2.980357 3.913163 11 H 3.913163 4.166267 4.760635 4.166267 3.167561 12 H 3.167561 2.980357 4.166267 3.471587 3.167561 13 C 2.965492 3.913163 3.167561 3.167561 2.965492 14 H 3.167561 4.166267 2.980357 3.471587 3.167561 15 H 3.913163 4.760635 4.166267 4.166267 3.167561 16 H 3.167561 4.166267 3.471587 2.980357 3.913163 17 P 1.815985 2.417837 2.417837 2.417837 1.815985 6 7 8 9 10 6 H 0.000000 7 H 1.780278 0.000000 8 H 1.780278 1.780278 0.000000 9 C 3.167561 3.167561 3.913163 0.000000 10 H 4.166267 4.166267 4.760635 1.093261 0.000000 11 H 3.471587 2.980357 4.166267 1.093261 1.780278 12 H 2.980357 3.471587 4.166267 1.093261 1.780278 13 C 3.913163 3.167561 3.167561 2.965492 3.167561 14 H 4.166267 3.471587 2.980357 3.913163 4.166267 15 H 4.166267 2.980357 3.471587 3.167561 3.471587 16 H 4.760635 4.166267 4.166267 3.167561 2.980357 17 P 2.417837 2.417837 2.417837 1.815985 2.417837 11 12 13 14 15 11 H 0.000000 12 H 1.780278 0.000000 13 C 3.167561 3.913163 0.000000 14 H 4.166267 4.760635 1.093261 0.000000 15 H 2.980357 4.166267 1.093261 1.780278 0.000000 16 H 3.471587 4.166267 1.093261 1.780278 1.780278 17 P 2.417837 2.417837 1.815985 2.417837 2.417837 16 17 16 H 0.000000 17 P 2.417837 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048460 1.048460 1.048460 2 1 0 0.424292 1.683139 1.683139 3 1 0 1.683139 0.424292 1.683139 4 1 0 1.683139 1.683139 0.424292 5 6 0 -1.048460 -1.048460 1.048460 6 1 0 -1.683139 -0.424292 1.683139 7 1 0 -1.683139 -1.683139 0.424292 8 1 0 -0.424292 -1.683139 1.683139 9 6 0 -1.048460 1.048460 -1.048460 10 1 0 -0.424292 1.683139 -1.683139 11 1 0 -1.683139 0.424292 -1.683139 12 1 0 -1.683139 1.683139 -0.424292 13 6 0 1.048460 -1.048460 -1.048460 14 1 0 1.683139 -1.683139 -0.424292 15 1 0 0.424292 -1.683139 -1.683139 16 1 0 1.683139 -0.424292 -1.683139 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104194 3.3104194 3.3104194 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 262.7294443922 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= 3.41D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -500.827030075 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.10557097D+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=59212783. 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= 3.87D+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= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.71D-04 4.33D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.90D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.92D-09 2.54D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.96D-11 1.80D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.38D-13 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34278 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99289 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89091 -0.73298 -0.63383 Alpha occ. eigenvalues -- -0.63383 -0.63383 -0.60232 -0.60232 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57879 -0.53931 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.10996 -0.10996 -0.10996 -0.10158 -0.05071 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03828 -0.03828 -0.03828 Alpha virt. eigenvalues -- 0.00640 0.00640 0.00640 0.02559 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19728 0.19728 0.19728 0.24764 Alpha virt. eigenvalues -- 0.24764 0.29674 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46730 0.46730 0.46730 0.47408 0.56958 Alpha virt. eigenvalues -- 0.56958 0.57701 0.57701 0.57701 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69734 0.69734 0.69734 Alpha virt. eigenvalues -- 0.71103 0.71641 0.71641 0.71641 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81633 0.81633 0.81633 1.09586 Alpha virt. eigenvalues -- 1.09586 1.09586 1.22827 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23827 1.30739 1.30739 1.50596 1.50596 Alpha virt. eigenvalues -- 1.50596 1.75142 1.85226 1.85226 1.85226 Alpha virt. eigenvalues -- 1.85324 1.87432 1.87432 1.88000 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93271 1.93271 1.93271 1.96571 Alpha virt. eigenvalues -- 1.96571 1.96571 2.14694 2.14694 2.14694 Alpha virt. eigenvalues -- 2.19137 2.19137 2.19137 2.19436 2.19436 Alpha virt. eigenvalues -- 2.41957 2.47498 2.47498 2.47498 2.61143 Alpha virt. eigenvalues -- 2.61143 2.65374 2.65374 2.65374 2.67398 Alpha virt. eigenvalues -- 2.67398 2.67398 2.95846 3.00671 3.00671 Alpha virt. eigenvalues -- 3.00671 3.22462 3.22462 3.22462 3.24342 Alpha virt. eigenvalues -- 3.24342 3.25155 3.25155 3.25155 3.34984 Alpha virt. eigenvalues -- 4.26254 4.27356 4.27356 4.27356 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34278 -10.37609 -10.37609 -10.37609 -10.37608 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00047 0.00027 0.00135 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 19 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 24 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 29 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 30 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00011 -0.00016 0.00011 0.00011 34 2PY 0.00005 -0.00016 -0.00011 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00027 0.00047 -0.00027 -0.00135 38 3PY -0.00004 0.00047 0.00027 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 41 4YY -0.00004 0.00447 0.00453 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 45 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 46 6 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 47 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 48 3PX -0.00003 0.00001 0.00006 -0.00009 -0.00008 49 3PY 0.00001 -0.00010 -0.00007 0.00007 0.00009 50 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00009 0.00006 -0.00001 -0.00008 54 3PY -0.00003 0.00006 0.00009 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 57 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 58 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 59 3PY -0.00003 0.00006 0.00001 -0.00009 -0.00008 60 3PZ 0.00003 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0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71163 64 2PY 0.71163 65 2PZ 0.71163 66 3S 0.69070 67 3PX 0.34136 68 3PY 0.34136 69 3PZ 0.34136 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51538 77 2S 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71163 94 2PY 0.71163 95 2PZ 0.71163 96 3S 0.69070 97 3PX 0.34136 98 3PY 0.34136 99 3PZ 0.34136 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51538 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51538 112 2S 0.27857 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27857 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21052 127 3PX 0.79633 128 3PY 0.79633 129 3PZ 0.79633 130 4S 0.14934 131 4PX 0.13215 132 4PY 0.13215 133 4PZ 0.13215 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05770 138 5XZ 0.05770 139 5YZ 0.05770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135683 0.377522 0.377522 0.377522 -0.032312 -0.001800 2 H 0.377522 0.484036 -0.016347 -0.016347 -0.001800 0.000786 3 H 0.377522 -0.016347 0.484036 -0.016347 -0.001800 -0.000138 4 H 0.377522 -0.016347 -0.016347 0.484036 0.001672 0.000006 5 C -0.032312 -0.001800 -0.001800 0.001672 5.135683 0.377522 6 H -0.001800 0.000786 -0.000138 0.000006 0.377522 0.484036 7 H 0.001672 0.000006 0.000006 -0.000029 0.377522 -0.016347 8 H -0.001800 -0.000138 0.000786 0.000006 0.377522 -0.016347 9 C -0.032312 -0.001800 0.001672 -0.001800 -0.032312 -0.001800 10 H -0.001800 -0.000138 0.000006 0.000786 0.001672 0.000006 11 H 0.001672 0.000006 -0.000029 0.000006 -0.001800 -0.000138 12 H -0.001800 0.000786 0.000006 -0.000138 -0.001800 0.000786 13 C -0.032312 0.001672 -0.001800 -0.001800 -0.032312 0.001672 14 H -0.001800 0.000006 0.000786 -0.000138 -0.001800 0.000006 15 H 0.001672 -0.000029 0.000006 0.000006 -0.001800 0.000006 16 H -0.001800 0.000006 -0.000138 0.000786 0.001672 -0.000029 17 P 0.345357 -0.021449 -0.021449 -0.021449 0.345357 -0.021449 7 8 9 10 11 12 1 C 0.001672 -0.001800 -0.032312 -0.001800 0.001672 -0.001800 2 H 0.000006 -0.000138 -0.001800 -0.000138 0.000006 0.000786 3 H 0.000006 0.000786 0.001672 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001800 0.000786 0.000006 -0.000138 5 C 0.377522 0.377522 -0.032312 0.001672 -0.001800 -0.001800 6 H -0.016347 -0.016347 -0.001800 0.000006 -0.000138 0.000786 7 H 0.484036 -0.016347 -0.001800 0.000006 0.000786 -0.000138 8 H -0.016347 0.484036 0.001672 -0.000029 0.000006 0.000006 9 C -0.001800 0.001672 5.135683 0.377522 0.377522 0.377522 10 H 0.000006 -0.000029 0.377522 0.484036 -0.016347 -0.016347 11 H 0.000786 0.000006 0.377522 -0.016347 0.484036 -0.016347 12 H -0.000138 0.000006 0.377522 -0.016347 -0.016347 0.484036 13 C -0.001800 -0.001800 -0.032312 -0.001800 -0.001800 0.001672 14 H -0.000138 0.000786 0.001672 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001800 -0.000138 0.000786 0.000006 16 H 0.000006 0.000006 -0.001800 0.000786 -0.000138 0.000006 17 P -0.021449 -0.021449 0.345357 -0.021449 -0.021449 -0.021449 13 14 15 16 17 1 C -0.032312 -0.001800 0.001672 -0.001800 0.345357 2 H 0.001672 0.000006 -0.000029 0.000006 -0.021449 3 H -0.001800 0.000786 0.000006 -0.000138 -0.021449 4 H -0.001800 -0.000138 0.000006 0.000786 -0.021449 5 C -0.032312 -0.001800 -0.001800 0.001672 0.345357 6 H 0.001672 0.000006 0.000006 -0.000029 -0.021449 7 H -0.001800 -0.000138 0.000786 0.000006 -0.021449 8 H -0.001800 0.000786 -0.000138 0.000006 -0.021449 9 C -0.032312 0.001672 -0.001800 -0.001800 0.345357 10 H -0.001800 0.000006 -0.000138 0.000786 -0.021449 11 H -0.001800 0.000006 0.000786 -0.000138 -0.021449 12 H 0.001672 -0.000029 0.000006 0.000006 -0.021449 13 C 5.135683 0.377522 0.377522 0.377522 0.345357 14 H 0.377522 0.484036 -0.016347 -0.016347 -0.021449 15 H 0.377522 -0.016347 0.484036 -0.016347 -0.021449 16 H 0.377522 -0.016347 -0.016347 0.484036 -0.021449 17 P 0.345357 -0.021449 -0.021449 -0.021449 13.151070 Mulliken charges: 1 1 C -0.510888 2 H 0.193222 3 H 0.193222 4 H 0.193222 5 C -0.510888 6 H 0.193222 7 H 0.193222 8 H 0.193222 9 C -0.510888 10 H 0.193222 11 H 0.193222 12 H 0.193222 13 C -0.510888 14 H 0.193222 15 H 0.193222 16 H 0.193222 17 P 0.724886 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068778 5 C 0.068778 9 C 0.068778 13 C 0.068778 17 P 0.724886 APT charges: 1 1 C -0.269939 2 H 0.068858 3 H 0.068858 4 H 0.068858 5 C -0.269939 6 H 0.068858 7 H 0.068858 8 H 0.068858 9 C -0.269939 10 H 0.068858 11 H 0.068858 12 H 0.068858 13 C -0.269939 14 H 0.068858 15 H 0.068858 16 H 0.068858 17 P 1.253460 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063365 5 C -0.063365 9 C -0.063365 13 C -0.063365 17 P 1.253460 Electronic spatial extent (au): = 602.8923 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= -31.2665 YY= -31.2665 ZZ= -31.2665 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= 1.9745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.7716 YYYY= -246.7716 ZZZZ= -246.7716 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3801 XXZZ= -74.3801 YYZZ= -74.3801 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627294443922D+02 E-N=-1.693677476216D+03 KE= 4.978569733814D+02 Symmetry A KE= 2.853341110311D+02 Symmetry B1 KE= 7.084095411677D+01 Symmetry B2 KE= 7.084095411677D+01 Symmetry B3 KE= 7.084095411677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342778 106.043701 2 (T2)--O -10.376089 15.881630 3 (T2)--O -10.376089 15.881630 4 (T2)--O -10.376089 15.881630 5 (A1)--O -10.376084 15.882435 6 (A1)--O -6.808222 15.682422 7 (T2)--O -4.969763 14.704835 8 (T2)--O -4.969763 14.704835 9 (T2)--O -4.969763 14.704835 10 (A1)--O -0.992892 1.499604 11 (T2)--O -0.890914 1.374329 12 (T2)--O -0.890914 1.374329 13 (T2)--O -0.890914 1.374329 14 (A1)--O -0.732978 1.627583 15 (T2)--O -0.633831 1.029781 16 (T2)--O -0.633831 1.029781 17 (T2)--O -0.633831 1.029781 18 (E)--O -0.602323 0.965655 19 (E)--O -0.602323 0.965655 20 (T1)--O -0.578792 1.048214 21 (T1)--O -0.578792 1.048214 22 (T1)--O -0.578792 1.048214 23 (T2)--O -0.539306 1.381688 24 (T2)--O -0.539306 1.381688 25 (T2)--O -0.539306 1.381688 26 (T2)--V -0.109957 1.503839 27 (T2)--V -0.109957 1.503839 28 (T2)--V -0.109957 1.503839 29 (A1)--V -0.101582 0.892722 30 (A1)--V -0.050713 2.727011 31 (E)--V -0.041289 0.829448 32 (E)--V -0.041289 0.829448 33 (T2)--V -0.038283 0.862894 34 (T2)--V -0.038283 0.862894 35 (T2)--V -0.038283 0.862894 36 (T2)--V 0.006401 1.143833 37 (T2)--V 0.006401 1.143833 38 (T2)--V 0.006401 1.143833 39 (T1)--V 0.025585 1.012244 40 (T1)--V 0.025585 1.012244 41 (T1)--V 0.025585 1.012244 42 (T2)--V 0.197276 1.951747 43 (T2)--V 0.197276 1.951747 44 (T2)--V 0.197276 1.951747 45 (E)--V 0.247637 1.735059 46 (E)--V 0.247637 1.735059 47 (A1)--V 0.296737 1.650535 48 (T2)--V 0.435769 1.925190 49 (T2)--V 0.435769 1.925190 50 (T2)--V 0.435769 1.925190 51 (T2)--V 0.467298 1.878569 52 (T2)--V 0.467298 1.878569 53 (T2)--V 0.467298 1.878569 54 (A1)--V 0.474079 1.859950 55 (E)--V 0.569582 1.890781 56 (E)--V 0.569582 1.890781 57 (T1)--V 0.577005 1.779682 58 (T1)--V 0.577005 1.779682 59 (T1)--V 0.577005 1.779682 60 (T2)--V 0.685465 2.264947 61 (T2)--V 0.685465 2.264947 62 (T2)--V 0.685465 2.264947 63 (T1)--V 0.697338 2.477403 64 (T1)--V 0.697338 2.477403 65 (T1)--V 0.697338 2.477403 66 (A1)--V 0.711028 2.552175 67 (T2)--V 0.716412 2.658235 68 (T2)--V 0.716412 2.658235 69 (T2)--V 0.716412 2.658235 70 (E)--V 0.741169 2.422454 71 (E)--V 0.741169 2.422454 72 (T2)--V 0.816334 2.753565 73 (T2)--V 0.816334 2.753565 74 (T2)--V 0.816334 2.753565 75 (T2)--V 1.095856 2.254963 76 (T2)--V 1.095856 2.254963 77 (T2)--V 1.095856 2.254963 78 (T1)--V 1.228271 2.454670 79 (T1)--V 1.228271 2.454670 80 (T1)--V 1.228271 2.454670 81 (A1)--V 1.238267 2.314510 82 (E)--V 1.307389 2.554294 83 (E)--V 1.307389 2.554294 84 (T2)--V 1.505961 2.729678 85 (T2)--V 1.505961 2.729678 86 (T2)--V 1.505961 2.729678 87 (A1)--V 1.751415 3.728529 88 (T1)--V 1.852261 2.841556 89 (T1)--V 1.852261 2.841556 90 (T1)--V 1.852261 2.841556 91 (A2)--V 1.853244 2.835606 92 (E)--V 1.874319 3.113366 93 (E)--V 1.874319 3.113366 94 (T2)--V 1.880005 3.196988 95 (T2)--V 1.880005 3.196988 96 (T2)--V 1.880005 3.196988 97 (T1)--V 1.932708 3.277210 98 (T1)--V 1.932708 3.277210 99 (T1)--V 1.932708 3.277210 100 (T2)--V 1.965711 3.592554 101 (T2)--V 1.965711 3.592554 102 (T2)--V 1.965711 3.592554 103 (T1)--V 2.146935 3.208861 104 (T1)--V 2.146935 3.208861 105 (T1)--V 2.146935 3.208861 106 (T2)--V 2.191374 3.328362 107 (T2)--V 2.191374 3.328362 108 (T2)--V 2.191374 3.328362 109 (E)--V 2.194356 3.379704 110 (E)--V 2.194356 3.379704 111 (A1)--V 2.419569 3.507248 112 (T2)--V 2.474984 3.540383 113 (T2)--V 2.474984 3.540383 114 (T2)--V 2.474984 3.540383 115 (E)--V 2.611428 3.784089 116 (E)--V 2.611428 3.784089 117 (T1)--V 2.653737 3.780673 118 (T1)--V 2.653737 3.780673 119 (T1)--V 2.653737 3.780673 120 (T2)--V 2.673979 3.825574 121 (T2)--V 2.673979 3.825574 122 (T2)--V 2.673979 3.825574 123 (A1)--V 2.958461 5.190774 124 (T2)--V 3.006706 4.925988 125 (T2)--V 3.006706 4.925988 126 (T2)--V 3.006706 4.925988 127 (T2)--V 3.224615 5.073472 128 (T2)--V 3.224615 5.073472 129 (T2)--V 3.224615 5.073472 130 (E)--V 3.243425 5.076362 131 (E)--V 3.243425 5.076362 132 (T1)--V 3.251548 5.055429 133 (T1)--V 3.251548 5.055429 134 (T1)--V 3.251548 5.055429 135 (A1)--V 3.349837 10.517600 136 (A1)--V 4.262542 9.986598 137 (T2)--V 4.273559 10.005453 138 (T2)--V 4.273559 10.005453 139 (T2)--V 4.273559 10.005453 Total kinetic energy from orbitals= 4.978569733815D+02 Exact polarizability: 60.502 0.000 60.502 0.000 0.000 60.502 Approx polarizability: 83.267 0.000 83.267 0.000 0.000 83.267 ******************************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: PMe4_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 C 1 S Cor( 1S) 1.99942 -10.25520 2 C 1 S Val( 2S) 1.20592 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00834 4 C 1 S Ryd( 4S) 0.00001 4.10835 5 C 1 px Val( 2p) 1.28209 -0.31709 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28209 -0.31709 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28209 -0.31709 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23949 12 C 1 dxz Ryd( 3d) 0.00094 2.23949 13 C 1 dyz Ryd( 3d) 0.00094 2.23949 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75470 15 C 1 dz2 Ryd( 3d) 0.00010 1.75470 16 H 2 S Val( 1S) 0.70112 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49631 18 H 2 px Ryd( 2p) 0.00014 2.35324 19 H 2 py Ryd( 2p) 0.00017 2.37139 20 H 2 pz Ryd( 2p) 0.00017 2.37139 21 H 3 S Val( 1S) 0.70112 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49631 23 H 3 px Ryd( 2p) 0.00017 2.37139 24 H 3 py Ryd( 2p) 0.00014 2.35324 25 H 3 pz Ryd( 2p) 0.00017 2.37139 26 H 4 S Val( 1S) 0.70112 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49631 28 H 4 px Ryd( 2p) 0.00017 2.37139 29 H 4 py Ryd( 2p) 0.00017 2.37139 30 H 4 pz Ryd( 2p) 0.00014 2.35324 31 C 5 S Cor( 1S) 1.99942 -10.25520 32 C 5 S Val( 2S) 1.20592 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00834 34 C 5 S Ryd( 4S) 0.00001 4.10835 35 C 5 px Val( 2p) 1.28209 -0.31709 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28209 -0.31709 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28209 -0.31709 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23949 42 C 5 dxz Ryd( 3d) 0.00094 2.23949 43 C 5 dyz Ryd( 3d) 0.00094 2.23949 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75470 45 C 5 dz2 Ryd( 3d) 0.00010 1.75470 46 H 6 S Val( 1S) 0.70112 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49631 48 H 6 px Ryd( 2p) 0.00017 2.37139 49 H 6 py Ryd( 2p) 0.00014 2.35324 50 H 6 pz Ryd( 2p) 0.00017 2.37139 51 H 7 S Val( 1S) 0.70112 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00017 2.37139 54 H 7 py Ryd( 2p) 0.00017 2.37139 55 H 7 pz Ryd( 2p) 0.00014 2.35324 56 H 8 S Val( 1S) 0.70112 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00014 2.35324 59 H 8 py Ryd( 2p) 0.00017 2.37139 60 H 8 pz Ryd( 2p) 0.00017 2.37139 61 C 9 S Cor( 1S) 1.99942 -10.25520 62 C 9 S Val( 2S) 1.20592 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00834 64 C 9 S Ryd( 4S) 0.00001 4.10835 65 C 9 px Val( 2p) 1.28209 -0.31709 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28209 -0.31709 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28209 -0.31709 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23949 72 C 9 dxz Ryd( 3d) 0.00094 2.23949 73 C 9 dyz Ryd( 3d) 0.00094 2.23949 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75470 75 C 9 dz2 Ryd( 3d) 0.00010 1.75470 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49631 78 H 10 px Ryd( 2p) 0.00014 2.35324 79 H 10 py Ryd( 2p) 0.00017 2.37139 80 H 10 pz Ryd( 2p) 0.00017 2.37139 81 H 11 S Val( 1S) 0.70112 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49631 83 H 11 px Ryd( 2p) 0.00017 2.37139 84 H 11 py Ryd( 2p) 0.00014 2.35324 85 H 11 pz Ryd( 2p) 0.00017 2.37139 86 H 12 S Val( 1S) 0.70112 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00017 2.37139 89 H 12 py Ryd( 2p) 0.00017 2.37139 90 H 12 pz Ryd( 2p) 0.00014 2.35324 91 C 13 S Cor( 1S) 1.99942 -10.25520 92 C 13 S Val( 2S) 1.20592 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00834 94 C 13 S Ryd( 4S) 0.00001 4.10835 95 C 13 px Val( 2p) 1.28209 -0.31709 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28209 -0.31709 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28209 -0.31709 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23949 102 C 13 dxz Ryd( 3d) 0.00094 2.23949 103 C 13 dyz Ryd( 3d) 0.00094 2.23949 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75470 105 C 13 dz2 Ryd( 3d) 0.00010 1.75470 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49631 108 H 14 px Ryd( 2p) 0.00017 2.37139 109 H 14 py Ryd( 2p) 0.00017 2.37139 110 H 14 pz Ryd( 2p) 0.00014 2.35324 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49631 113 H 15 px Ryd( 2p) 0.00014 2.35324 114 H 15 py Ryd( 2p) 0.00017 2.37139 115 H 15 pz Ryd( 2p) 0.00017 2.37139 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00017 2.37139 119 H 16 py Ryd( 2p) 0.00014 2.35324 120 H 16 pz Ryd( 2p) 0.00017 2.37139 121 P 17 S Cor( 1S) 2.00000 -76.49116 122 P 17 S Cor( 2S) 1.99865 -7.46673 123 P 17 S Val( 3S) 1.03639 -0.56857 124 P 17 S Ryd( 4S) 0.00204 0.50110 125 P 17 S Ryd( 5S) 0.00000 3.25286 126 P 17 px Cor( 2p) 1.99983 -4.96013 127 P 17 px Val( 3p) 0.75034 -0.24731 128 P 17 px Ryd( 4p) 0.00056 0.22891 129 P 17 py Cor( 2p) 1.99983 -4.96013 130 P 17 py Val( 3p) 0.75034 -0.24731 131 P 17 py Ryd( 4p) 0.00056 0.22891 132 P 17 pz Cor( 2p) 1.99983 -4.96013 133 P 17 pz Val( 3p) 0.75034 -0.24731 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.01134 0.87862 136 P 17 dxz Ryd( 3d) 0.01134 0.87862 137 P 17 dyz Ryd( 3d) 0.01134 0.87862 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65145 139 P 17 dz2 Ryd( 3d) 0.00449 0.65145 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06043 1.99942 5.05218 0.00883 7.06043 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06043 1.99942 5.05218 0.00883 7.06043 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06043 1.99942 5.05218 0.00883 7.06043 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06043 1.99942 5.05218 0.00883 7.06043 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66774 9.99813 3.28742 0.04670 13.33226 ======================================================================= * Total * 1.00000 17.99581 31.90963 0.09456 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90963 ( 99.7176% of 32) Natural Minimal Basis 49.90544 ( 99.8109% of 50) Natural Rydberg Basis 0.09456 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72305 0.27695 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72725 ( 99.148% of 32) ================== ============================ Total Lewis 49.72305 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22659 ( 0.453% of 50) Rydberg non-Lewis 0.05036 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27695 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98383) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98383) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98032) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98383) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98383) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98383) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98032) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98383) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98383) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98383) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98032) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98383) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98383) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98383) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 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. (1.98032) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0963 0.0963 0.0963 0.0000 0.0000 27. (0.00095) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 -0.1752 0.1431 0.0021 28. (0.00095) RY*( 3) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1047 0.0021 -0.1431 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2579 0.2579 0.2579 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.74%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d51.07( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1673 -0.0990 -0.0990 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.82( 95.42%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.1673 -0.0990 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.82( 95.42%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.0990 -0.1673 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.82( 95.42%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0963 -0.0963 -0.0963 0.0000 0.0000 49. (0.00095) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 -0.1752 -0.1431 -0.0021 50. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 0.1047 0.0021 -0.1431 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2579 -0.2579 -0.2579 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.74%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d51.07( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.1673 -0.0990 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.82( 95.42%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.0990 -0.1673 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.82( 95.42%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1673 0.0990 -0.0990 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.82( 95.42%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0963 0.0963 -0.0963 0.0000 0.0000 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 0.1752 0.1431 0.0021 72. (0.00095) RY*( 3) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1047 -0.0021 0.1431 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2579 0.2579 -0.2579 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.74%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d51.07( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 80. (0.00059) RY*( 1) H 10 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1673 -0.0990 0.0990 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.82( 95.42%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.1673 0.0990 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.82( 95.42%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.0990 0.1673 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.82( 95.42%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.17%)p 0.59( 36.05%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0963 -0.0963 0.0963 0.0000 0.0000 93. (0.00095) RY*( 2) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1431 -0.0021 94. (0.00095) RY*( 3) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1431 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2579 -0.2579 0.2579 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.74%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d51.07( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.0990 0.1673 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.82( 95.42%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1673 0.0990 0.0990 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.82( 95.42%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.1673 0.0990 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.82( 95.42%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00547) RY*( 1) P 17 s( 0.00%)p 1.00( 2.59%)d37.61( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00547) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.61( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00547) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.61( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1205 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00440) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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. (0.04345) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98383 -0.69150 139(v) 2. BD ( 1) C 1 - H 3 1.98383 -0.69150 135(v) 3. BD ( 1) C 1 - H 4 1.98383 -0.69150 131(v) 4. BD ( 1) C 1 - P 17 1.98032 -0.78632 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98383 -0.69150 139(v) 6. BD ( 1) C 5 - H 7 1.98383 -0.69150 127(v) 7. BD ( 1) C 5 - H 8 1.98383 -0.69150 135(v) 8. BD ( 1) C 5 - P 17 1.98032 -0.78632 127(g),135(g),139(g),126(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98383 -0.69150 131(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69150 127(v) 11. BD ( 1) C 9 - H 12 1.98383 -0.69150 139(v) 12. BD ( 1) C 9 - P 17 1.98032 -0.78632 127(g),131(g),139(g),125(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98383 -0.69150 135(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69150 127(v) 15. BD ( 1) C 13 - H 16 1.98383 -0.69150 131(v) 16. BD ( 1) C 13 - P 17 1.98032 -0.78632 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25519 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25519 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25519 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25519 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49115 22. CR ( 2) P 17 1.99865 -7.46648 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96013 24. CR ( 4) P 17 1.99983 -4.96013 25. CR ( 5) P 17 1.99983 -4.96013 26. RY*( 1) C 1 0.00114 0.96595 27. RY*( 2) C 1 0.00095 0.65355 28. RY*( 3) C 1 0.00095 0.65355 29. RY*( 4) C 1 0.00016 0.83809 30. RY*( 5) C 1 0.00001 4.05546 31. RY*( 6) C 1 0.00001 2.03322 32. RY*( 7) C 1 0.00001 2.04869 33. RY*( 8) C 1 0.00001 2.05986 34. RY*( 9) C 1 0.00001 1.74795 35. RY*( 10) C 1 0.00001 1.74791 36. RY*( 1) H 2 0.00059 0.56879 37. RY*( 2) H 2 0.00007 2.06267 38. RY*( 3) H 2 0.00005 2.14044 39. RY*( 4) H 2 0.00000 2.81569 40. RY*( 1) H 3 0.00059 0.56879 41. RY*( 2) H 3 0.00007 2.06267 42. RY*( 3) H 3 0.00005 2.14044 43. RY*( 4) H 3 0.00000 2.81569 44. RY*( 1) H 4 0.00059 0.56879 45. RY*( 2) H 4 0.00007 2.06267 46. RY*( 3) H 4 0.00005 2.14044 47. RY*( 4) H 4 0.00000 2.81569 48. RY*( 1) C 5 0.00114 0.96595 49. RY*( 2) C 5 0.00095 0.65355 50. RY*( 3) C 5 0.00095 0.65355 51. RY*( 4) C 5 0.00016 0.83809 52. RY*( 5) C 5 0.00001 4.05546 53. RY*( 6) C 5 0.00001 2.03322 54. RY*( 7) C 5 0.00001 2.04869 55. RY*( 8) C 5 0.00001 2.05986 56. RY*( 9) C 5 0.00001 1.74795 57. RY*( 10) C 5 0.00001 1.74791 58. RY*( 1) H 6 0.00059 0.56879 59. RY*( 2) H 6 0.00007 2.06267 60. RY*( 3) H 6 0.00005 2.14044 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56879 63. RY*( 2) H 7 0.00007 2.06267 64. RY*( 3) H 7 0.00005 2.14044 65. RY*( 4) H 7 0.00000 2.81569 66. RY*( 1) H 8 0.00059 0.56879 67. RY*( 2) H 8 0.00007 2.06267 68. RY*( 3) H 8 0.00005 2.14044 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96595 71. RY*( 2) C 9 0.00095 0.65355 72. RY*( 3) C 9 0.00095 0.65355 73. RY*( 4) C 9 0.00016 0.83809 74. RY*( 5) C 9 0.00001 4.05546 75. RY*( 6) C 9 0.00001 2.03322 76. RY*( 7) C 9 0.00001 2.04869 77. RY*( 8) C 9 0.00001 2.05986 78. RY*( 9) C 9 0.00001 1.74795 79. RY*( 10) C 9 0.00001 1.74791 80. RY*( 1) H 10 0.00059 0.56879 81. RY*( 2) H 10 0.00007 2.06267 82. RY*( 3) H 10 0.00005 2.14044 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56879 85. RY*( 2) H 11 0.00007 2.06267 86. RY*( 3) H 11 0.00005 2.14044 87. RY*( 4) H 11 0.00000 2.81569 88. RY*( 1) H 12 0.00059 0.56879 89. RY*( 2) H 12 0.00007 2.06267 90. RY*( 3) H 12 0.00005 2.14044 91. RY*( 4) H 12 0.00000 2.81569 92. RY*( 1) C 13 0.00114 0.96595 93. RY*( 2) C 13 0.00095 0.65355 94. RY*( 3) C 13 0.00095 0.65355 95. RY*( 4) C 13 0.00016 0.83809 96. RY*( 5) C 13 0.00001 4.05546 97. RY*( 6) C 13 0.00001 2.03322 98. RY*( 7) C 13 0.00001 2.04869 99. RY*( 8) C 13 0.00001 2.05986 100. RY*( 9) C 13 0.00001 1.74795 101. RY*( 10) C 13 0.00001 1.74791 102. RY*( 1) H 14 0.00059 0.56879 103. RY*( 2) H 14 0.00007 2.06267 104. RY*( 3) H 14 0.00005 2.14044 105. RY*( 4) H 14 0.00000 2.81569 106. RY*( 1) H 15 0.00059 0.56879 107. RY*( 2) H 15 0.00007 2.06267 108. RY*( 3) H 15 0.00005 2.14044 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56879 111. RY*( 2) H 16 0.00007 2.06267 112. RY*( 3) H 16 0.00005 2.14044 113. RY*( 4) H 16 0.00000 2.81569 114. RY*( 1) P 17 0.00547 0.85530 115. RY*( 2) P 17 0.00547 0.85530 116. RY*( 3) P 17 0.00547 0.85530 117. RY*( 4) P 17 0.00449 0.65145 118. RY*( 5) P 17 0.00449 0.65145 119. RY*( 6) P 17 0.00204 0.50083 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25286 124. BD*( 1) C 1 - H 2 0.00440 0.27761 125. BD*( 1) C 1 - H 3 0.00440 0.27761 126. BD*( 1) C 1 - H 4 0.00440 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03258 128. BD*( 1) C 5 - H 6 0.00440 0.27761 129. BD*( 1) C 5 - H 7 0.00440 0.27761 130. BD*( 1) C 5 - H 8 0.00440 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03258 132. BD*( 1) C 9 - H 10 0.00440 0.27761 133. BD*( 1) C 9 - H 11 0.00440 0.27761 134. BD*( 1) C 9 - H 12 0.00440 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03258 136. BD*( 1) C 13 - H 14 0.00440 0.27761 137. BD*( 1) C 13 - H 15 0.00440 0.27761 138. BD*( 1) C 13 - H 16 0.00440 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03258 ------------------------------- Total Lewis 49.72305 ( 99.4461%) Valence non-Lewis 0.22659 ( 0.4532%) Rydberg non-Lewis 0.05036 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0026 -0.0016 -0.0010 22.8333 22.8333 22.8333 Low frequencies --- 159.9394 194.7757 194.7757 Diagonal vibrational polarizability: 3.5321952 3.5321952 3.5321952 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 -- 159.9394 194.7757 194.7757 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 -0.04 0.03 -0.03 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 -0.05 0.02 0.05 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 0.01 -0.01 0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 6 1 -0.20 0.00 -0.20 0.01 0.02 0.01 0.28 -0.02 0.28 7 1 0.20 -0.20 0.00 -0.05 0.05 -0.02 -0.28 0.28 -0.02 8 1 0.00 0.20 0.20 -0.04 -0.03 -0.04 0.00 -0.30 -0.30 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 10 1 0.00 -0.20 -0.20 0.04 -0.03 -0.04 0.00 -0.30 -0.30 11 1 -0.20 0.00 0.20 -0.01 0.02 0.01 -0.28 -0.02 0.28 12 1 0.20 0.20 0.00 0.05 0.05 -0.02 0.28 0.28 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.01 14 1 -0.20 -0.20 0.00 0.28 0.28 0.02 -0.01 -0.01 0.02 15 1 0.00 0.20 -0.20 0.00 -0.30 0.30 0.04 0.04 -0.03 16 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.05 0.02 0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.7757 222.9237 222.9237 Red. masses -- 1.0255 2.3407 2.3407 Frc consts -- 0.0229 0.0685 0.0685 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.08 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.08 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.08 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.08 0.25 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.08 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.08 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.08 -0.25 15 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 16 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.8358 270.8358 270.8358 Red. masses -- 2.4763 2.4763 2.4763 Frc consts -- 0.1070 0.1070 0.1070 IR Inten -- 1.7732 1.7732 1.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.04 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.04 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.05 0.10 0.10 -0.14 0.03 0.03 0.00 -0.11 0.11 14 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.04 0.31 15 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 16 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 615.1663 756.9934 756.9934 Red. masses -- 3.9078 3.5821 3.5821 Frc consts -- 0.8713 1.2094 1.2094 IR Inten -- 0.0000 4.2489 4.2489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.02 0.08 0.07 0.19 0.17 0.17 2 1 -0.14 -0.14 -0.14 0.26 0.19 0.20 0.12 0.14 0.14 3 1 -0.14 -0.14 -0.14 0.04 -0.05 -0.07 0.19 0.21 0.22 4 1 -0.14 -0.14 -0.14 0.05 -0.06 -0.04 0.19 0.22 0.21 5 6 0.15 0.15 -0.15 0.07 0.13 -0.10 0.02 0.00 -0.07 6 1 0.14 0.14 -0.14 0.04 -0.04 0.03 0.18 0.18 -0.09 7 1 0.14 0.14 -0.14 0.14 0.03 -0.07 -0.12 -0.09 0.17 8 1 0.14 0.14 -0.14 0.27 0.20 -0.24 0.09 0.13 -0.01 9 6 0.15 -0.15 0.15 0.07 -0.11 0.13 0.02 -0.07 0.01 10 1 0.14 -0.14 0.14 0.27 -0.24 0.20 0.09 -0.01 0.13 11 1 0.14 -0.14 0.14 0.15 -0.08 0.04 -0.12 0.17 -0.09 12 1 0.14 -0.14 0.14 0.05 0.02 -0.03 0.18 -0.09 0.18 13 6 -0.15 0.15 0.15 0.13 -0.16 -0.16 -0.15 0.10 0.10 14 1 -0.14 0.14 0.14 0.14 -0.07 -0.08 -0.13 0.22 0.20 15 1 -0.14 0.14 0.14 0.28 -0.24 -0.24 0.06 0.00 0.00 16 1 -0.14 0.14 0.14 0.15 -0.09 -0.08 -0.13 0.20 0.22 17 15 0.00 0.00 0.00 -0.17 0.04 0.04 -0.06 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.9934 823.5569 823.5569 Red. masses -- 3.5821 1.1711 1.1711 Frc consts -- 1.2094 0.4680 0.4680 IR Inten -- 4.2489 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 -0.03 0.03 -0.06 0.03 0.03 2 1 0.01 0.07 -0.06 -0.02 0.06 -0.08 0.34 0.22 0.22 3 1 0.16 0.18 0.09 0.15 0.18 0.08 0.00 -0.16 -0.22 4 1 -0.16 -0.09 -0.18 -0.15 -0.06 -0.16 -0.01 -0.22 -0.18 5 6 0.18 0.14 -0.14 -0.06 0.03 -0.03 0.00 -0.03 -0.03 6 1 0.17 0.22 -0.23 -0.01 -0.18 0.22 0.15 0.16 -0.06 7 1 0.17 0.23 -0.22 0.01 -0.22 0.16 -0.15 -0.08 0.18 8 1 0.04 0.08 -0.08 0.34 0.22 -0.23 0.02 0.08 0.06 9 6 -0.18 0.14 -0.14 0.06 0.03 -0.03 0.00 -0.03 -0.03 10 1 -0.03 0.07 -0.07 -0.34 0.22 -0.22 -0.02 0.08 0.06 11 1 -0.16 0.22 -0.23 0.01 -0.18 0.22 -0.15 0.16 -0.06 12 1 -0.16 0.23 -0.22 -0.01 -0.22 0.16 0.15 -0.08 0.18 13 6 0.00 -0.04 0.03 0.00 -0.03 0.03 0.06 0.03 0.03 14 1 0.16 -0.09 -0.18 0.15 -0.06 -0.16 0.01 -0.22 -0.18 15 1 0.01 0.06 -0.07 0.02 0.06 -0.08 -0.34 0.23 0.22 16 1 -0.16 0.18 0.09 -0.15 0.18 0.08 -0.01 -0.16 -0.22 17 15 0.00 -0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.5569 973.3496 973.3496 Red. masses -- 1.1711 1.2990 1.2990 Frc consts -- 0.4680 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.10 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.12 0.01 0.13 0.18 4 1 0.21 0.11 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.11 0.22 0.23 -0.12 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.11 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.10 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.20 0.24 -0.11 0.22 -0.23 0.12 -0.01 0.13 -0.18 12 1 0.20 -0.11 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.21 -0.10 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 15 1 0.00 0.10 -0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 16 1 -0.21 0.24 0.11 -0.22 0.23 0.12 0.01 -0.13 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.3497 1013.3497 1013.3497 Red. masses -- 1.5944 1.5944 1.5944 Frc consts -- 0.9647 0.9647 0.9647 IR Inten -- 77.7659 77.7659 77.7659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.08 -0.03 -0.03 -0.02 0.04 0.04 2 1 0.00 0.14 -0.14 -0.25 -0.18 -0.18 0.18 0.14 0.14 3 1 0.27 0.27 0.13 0.01 0.15 0.22 0.03 -0.04 -0.09 4 1 -0.27 -0.12 -0.27 0.01 0.22 0.15 0.03 -0.09 -0.04 5 6 0.03 -0.04 0.04 0.08 -0.03 0.02 0.01 0.07 0.07 6 1 -0.03 0.06 -0.11 0.04 0.17 -0.22 -0.26 -0.25 0.10 7 1 -0.03 0.11 -0.06 -0.02 0.19 -0.12 0.27 0.15 -0.28 8 1 -0.21 -0.15 0.16 -0.23 -0.15 0.18 -0.02 -0.16 -0.12 9 6 -0.03 -0.04 0.04 0.08 0.02 -0.03 0.01 0.07 0.07 10 1 0.21 -0.15 0.15 -0.23 0.18 -0.15 -0.02 -0.12 -0.16 11 1 0.03 0.06 -0.11 -0.02 -0.12 0.20 0.27 -0.28 0.15 12 1 0.03 0.11 -0.06 0.04 -0.22 0.17 -0.26 0.10 -0.25 13 6 0.00 -0.07 0.07 0.08 0.02 0.02 0.04 0.04 0.04 14 1 0.27 -0.13 -0.27 0.01 -0.20 -0.14 -0.03 -0.13 -0.07 15 1 0.00 0.14 -0.14 -0.21 0.15 0.15 -0.23 0.17 0.17 16 1 -0.27 0.27 0.13 0.01 -0.14 -0.20 -0.03 -0.07 -0.13 17 15 0.00 0.07 -0.07 -0.09 0.01 0.01 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.8690 1361.8690 1361.8690 Red. masses -- 1.2057 1.2057 1.2057 Frc consts -- 1.3176 1.3176 1.3176 IR Inten -- 21.1632 21.1632 21.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.06 0.04 0.04 0.04 2 1 0.01 -0.01 0.02 -0.35 -0.14 -0.15 -0.24 -0.11 -0.10 3 1 0.00 0.02 0.01 -0.14 -0.34 -0.16 -0.12 -0.25 -0.09 4 1 0.02 -0.01 0.01 -0.14 -0.16 -0.34 -0.11 -0.10 -0.25 5 6 0.03 0.04 -0.04 -0.01 -0.01 0.01 0.06 0.05 -0.05 6 1 -0.09 -0.23 0.11 0.02 0.07 -0.04 -0.16 -0.35 0.14 7 1 -0.08 -0.11 0.23 0.04 0.02 -0.06 -0.16 -0.14 0.35 8 1 -0.23 -0.10 0.09 0.07 0.01 -0.05 -0.35 -0.15 0.15 9 6 -0.06 0.06 -0.06 0.01 -0.01 0.02 0.02 -0.01 0.02 10 1 0.40 -0.18 0.17 -0.08 0.02 -0.05 -0.10 0.05 -0.05 11 1 0.17 -0.40 0.18 -0.02 0.08 -0.04 -0.06 0.11 -0.03 12 1 0.17 -0.18 0.40 -0.04 0.03 -0.07 -0.06 0.03 -0.11 13 6 -0.03 0.03 0.02 -0.05 0.05 0.05 0.04 -0.03 -0.03 14 1 0.06 -0.07 -0.16 0.14 -0.15 -0.33 -0.11 0.08 0.21 15 1 0.16 -0.08 -0.05 0.33 -0.14 -0.15 -0.21 0.09 0.10 16 1 0.08 -0.15 -0.06 0.13 -0.33 -0.15 -0.10 0.21 0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0225 1454.1798 1454.1798 Red. masses -- 1.1847 1.0489 1.0489 Frc consts -- 1.3467 1.3068 1.3068 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.01 -0.02 0.01 0.03 -0.01 -0.02 2 1 0.24 0.11 0.11 0.06 0.20 -0.15 0.19 0.02 0.13 3 1 0.11 0.24 0.11 -0.04 -0.12 -0.05 -0.31 -0.07 0.26 4 1 0.11 0.11 0.24 -0.14 0.19 0.07 -0.28 0.19 -0.12 5 6 0.04 0.04 -0.04 -0.03 0.02 -0.01 0.01 0.01 0.02 6 1 -0.11 -0.24 0.11 0.28 0.13 0.18 -0.14 0.07 -0.19 7 1 -0.11 -0.11 0.24 0.31 -0.26 -0.07 -0.04 -0.05 0.12 8 1 -0.24 -0.11 0.11 -0.19 -0.13 0.02 0.06 -0.15 -0.20 9 6 0.04 -0.04 0.04 0.03 0.02 -0.01 -0.01 0.01 0.02 10 1 -0.24 0.11 -0.11 0.19 -0.13 0.02 -0.06 -0.15 -0.20 11 1 -0.11 0.24 -0.11 -0.28 0.12 0.19 0.14 0.07 -0.19 12 1 -0.11 0.11 -0.24 -0.31 -0.26 -0.07 0.04 -0.05 0.13 13 6 -0.04 0.04 0.04 -0.01 -0.02 0.01 -0.03 -0.01 -0.02 14 1 0.11 -0.11 -0.24 0.14 0.19 0.07 0.28 0.18 -0.13 15 1 0.24 -0.11 -0.11 -0.06 0.20 -0.15 -0.19 0.02 0.13 16 1 0.11 -0.24 -0.11 0.04 -0.13 -0.05 0.31 -0.07 0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.1798 1461.6547 1461.6547 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3068 1.3130 1.3130 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 -0.25 0.25 -0.17 -0.07 -0.07 3 1 -0.08 0.14 0.18 -0.07 0.14 0.18 0.25 0.08 -0.19 4 1 0.07 -0.18 -0.14 0.07 -0.18 -0.14 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.18 0.07 -0.14 0.18 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 -0.07 0.18 -0.14 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 0.25 0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 10 1 0.00 0.26 0.26 0.00 -0.25 -0.25 0.17 -0.07 0.07 11 1 -0.07 -0.14 0.18 0.07 0.14 -0.18 -0.25 0.08 0.19 12 1 0.08 0.18 -0.14 -0.07 -0.18 0.14 -0.25 -0.19 -0.08 13 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.08 0.18 0.14 0.07 0.18 0.14 0.25 0.19 -0.08 15 1 0.00 0.26 -0.26 0.00 0.25 -0.25 -0.17 0.07 0.07 16 1 -0.07 -0.14 -0.18 -0.07 -0.14 -0.18 0.25 -0.08 0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1508 1481.1508 1481.1508 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5149 25.5149 25.5149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 0.31 -0.31 0.12 0.04 0.05 -0.18 -0.07 -0.07 3 1 0.08 -0.18 -0.23 -0.20 -0.08 0.14 0.24 0.07 -0.18 4 1 -0.08 0.23 0.18 -0.20 0.13 -0.08 0.24 -0.18 0.07 5 6 0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.18 -0.08 -0.12 0.07 -0.19 0.22 0.25 0.07 0.20 7 1 -0.18 0.13 0.07 -0.09 0.24 -0.18 0.24 -0.17 -0.09 8 1 0.11 0.05 -0.04 0.01 0.31 0.30 -0.18 -0.06 0.09 9 6 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 -0.11 0.05 -0.04 0.01 0.30 0.31 -0.18 0.09 -0.05 11 1 0.18 -0.08 -0.12 -0.10 -0.18 0.24 0.24 -0.09 -0.17 12 1 0.19 0.13 0.07 0.06 0.21 -0.19 0.25 0.20 0.06 13 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.08 0.23 0.18 0.17 0.11 -0.07 0.26 0.19 -0.08 15 1 0.00 0.31 -0.31 -0.10 0.04 0.04 -0.19 0.08 0.08 16 1 -0.08 -0.18 -0.23 0.17 -0.07 0.11 0.26 -0.08 0.20 17 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.8495 3063.8495 3063.8495 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7137 5.7137 5.7137 IR Inten -- 4.8885 4.8885 4.8885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.17 -0.16 -0.16 -0.24 0.24 0.24 0.02 -0.02 -0.02 3 1 -0.16 0.16 -0.16 0.24 -0.24 0.24 -0.03 0.03 -0.03 4 1 -0.16 -0.16 0.16 0.24 0.24 -0.24 -0.02 -0.02 0.02 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.15 0.15 0.15 0.00 0.00 0.00 -0.25 0.25 0.25 7 1 -0.15 -0.15 -0.15 -0.01 -0.01 -0.01 -0.25 -0.25 -0.25 8 1 0.16 -0.15 0.15 0.01 -0.01 0.01 0.25 -0.24 0.24 9 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 10 1 0.19 0.18 -0.18 -0.02 -0.01 0.01 -0.22 -0.22 0.22 11 1 -0.18 -0.18 -0.18 0.01 0.01 0.01 0.22 0.23 0.22 12 1 -0.18 0.18 0.18 0.02 -0.02 -0.02 0.22 -0.22 -0.23 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.17 0.17 -0.17 -0.23 0.23 -0.24 0.00 0.00 0.00 15 1 0.18 0.17 0.17 0.23 0.23 0.23 0.00 0.00 0.00 16 1 -0.17 -0.17 0.17 -0.23 -0.24 0.23 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.9753 3157.2455 3157.2455 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7228 6.4945 6.4945 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 0.17 0.17 0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 15 1 0.17 0.17 0.17 0.00 0.01 -0.01 0.23 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.7451 3157.7451 3157.7451 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4846 6.4846 6.4846 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.05 -0.03 -0.02 0.00 -0.03 0.03 2 1 -0.06 0.06 0.05 -0.28 0.28 0.28 0.00 -0.01 0.00 3 1 0.12 -0.11 0.11 -0.17 0.17 -0.18 -0.21 0.20 -0.20 4 1 -0.17 -0.17 0.17 -0.10 -0.12 0.11 0.21 0.20 -0.20 5 6 0.05 -0.02 0.03 -0.01 0.03 0.02 0.00 -0.03 -0.03 6 1 -0.11 0.11 0.12 0.17 -0.16 -0.17 -0.21 0.20 0.20 7 1 -0.16 -0.18 -0.17 -0.11 -0.11 -0.11 0.21 0.20 0.20 8 1 -0.28 0.28 -0.28 0.06 -0.05 0.06 0.00 -0.01 0.00 9 6 -0.05 -0.02 0.03 0.01 0.03 0.02 0.00 0.03 0.03 10 1 0.28 0.28 -0.28 -0.06 -0.05 0.06 0.00 0.00 0.01 11 1 0.11 0.11 0.12 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 12 1 0.17 -0.18 -0.17 0.12 -0.11 -0.11 0.21 -0.20 -0.20 13 6 -0.01 0.02 -0.03 -0.05 -0.03 -0.02 0.00 0.03 -0.03 14 1 0.17 -0.17 0.17 0.11 -0.12 0.11 0.21 -0.20 0.20 15 1 0.06 0.06 0.05 0.28 0.28 0.28 0.00 0.00 -0.01 16 1 -0.12 -0.11 0.11 0.16 0.16 -0.17 -0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.7197 3159.7197 3159.7197 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4975 6.4975 6.4975 IR Inten -- 3.7225 3.7225 3.7225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 -0.03 0.02 0.01 -0.04 0.02 0.02 2 1 -0.02 0.03 0.02 0.17 -0.17 -0.17 0.23 -0.23 -0.23 3 1 0.24 -0.23 0.23 0.12 -0.13 0.13 0.10 -0.11 0.11 4 1 -0.26 -0.25 0.25 0.03 0.04 -0.03 0.13 0.13 -0.13 5 6 -0.03 0.01 -0.02 -0.01 0.04 0.04 -0.04 0.02 -0.02 6 1 0.03 -0.04 -0.04 0.27 -0.26 -0.26 0.11 -0.11 -0.12 7 1 0.13 0.13 0.13 -0.23 -0.23 -0.22 0.12 0.12 0.12 8 1 0.17 -0.18 0.18 0.04 -0.03 0.04 0.22 -0.23 0.23 9 6 0.03 0.00 -0.02 0.00 0.04 0.04 -0.04 -0.02 0.02 10 1 -0.15 -0.16 0.16 -0.03 -0.02 0.04 0.24 0.24 -0.24 11 1 -0.02 -0.03 -0.03 -0.26 -0.25 -0.26 0.12 0.12 0.13 12 1 -0.12 0.12 0.12 0.24 -0.23 -0.23 0.12 -0.13 -0.12 13 6 -0.01 0.04 -0.04 0.03 0.02 0.01 -0.04 -0.02 -0.02 14 1 0.27 -0.26 0.26 -0.03 0.03 -0.03 0.11 -0.12 0.11 15 1 0.04 0.05 0.03 -0.16 -0.16 -0.17 0.23 0.23 0.24 16 1 -0.23 -0.22 0.22 -0.12 -0.12 0.13 0.13 0.13 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.16996 545.16996 545.16996 X 0.62157 0.78335 0.00000 Y 0.78335 -0.62157 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15887 0.15887 0.15887 Rotational constants (GHZ): 3.31042 3.31042 3.31042 Zero-point vibrational energy 401194.8 (Joules/Mol) 95.88785 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.12 280.24 280.24 280.24 320.74 (Kelvin) 320.74 389.67 389.67 389.67 885.09 1089.14 1089.14 1089.14 1184.91 1184.91 1184.91 1400.43 1400.43 1457.98 1457.98 1457.98 1959.42 1959.42 1959.42 1998.49 2092.24 2092.24 2092.24 2102.99 2102.99 2131.04 2131.04 2131.04 4408.19 4408.19 4408.19 4411.25 4542.57 4542.57 4543.29 4543.29 4543.29 4546.13 4546.13 4546.13 Zero-point correction= 0.152807 (Hartree/Particle) Thermal correction to Energy= 0.161306 Thermal correction to Enthalpy= 0.162250 Thermal correction to Gibbs Free Energy= 0.123661 Sum of electronic and zero-point Energies= -500.674223 Sum of electronic and thermal Energies= -500.665724 Sum of electronic and thermal Enthalpies= -500.664780 Sum of electronic and thermal Free Energies= -500.703369 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.221 30.249 81.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.647 Vibrational 99.444 24.287 20.132 Vibration 1 0.622 1.891 2.551 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.591 Vibration 8 0.675 1.727 1.591 Vibration 9 0.675 1.727 1.591 Vibration 10 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.131803D-56 -56.880073 -130.971209 Total V=0 0.254756D+14 13.406124 30.868741 Vib (Bot) 0.321338D-68 -68.493038 -157.711048 Vib (Bot) 1 0.126404D+01 0.101760 0.234311 Vib (Bot) 2 0.102574D+01 0.011037 0.025413 Vib (Bot) 3 0.102574D+01 0.011037 0.025413 Vib (Bot) 4 0.102574D+01 0.011037 0.025413 Vib (Bot) 5 0.886223D+00 -0.052457 -0.120787 Vib (Bot) 6 0.886223D+00 -0.052457 -0.120787 Vib (Bot) 7 0.713270D+00 -0.146746 -0.337895 Vib (Bot) 8 0.713270D+00 -0.146746 -0.337895 Vib (Bot) 9 0.713270D+00 -0.146746 -0.337895 Vib (Bot) 10 0.238937D+00 -0.621716 -1.431554 Vib (V=0) 0.621097D+02 1.793159 4.128901 Vib (V=0) 1 0.185933D+01 0.269357 0.620218 Vib (V=0) 2 0.164111D+01 0.215138 0.495375 Vib (V=0) 3 0.164111D+01 0.215138 0.495375 Vib (V=0) 4 0.164111D+01 0.215138 0.495375 Vib (V=0) 5 0.151754D+01 0.181141 0.417091 Vib (V=0) 6 0.151754D+01 0.181141 0.417091 Vib (V=0) 7 0.137107D+01 0.137058 0.315588 Vib (V=0) 8 0.137107D+01 0.137058 0.315588 Vib (V=0) 9 0.137107D+01 0.137058 0.315588 Vib (V=0) 10 0.105416D+01 0.022906 0.052742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120078D+05 4.079463 9.393311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000066947 2 1 -0.000003931 -0.000002270 0.000034944 3 1 0.000003931 -0.000002270 0.000034944 4 1 0.000000000 0.000004539 0.000034944 5 6 0.000000000 -0.000063118 -0.000022316 6 1 -0.000003931 -0.000033702 -0.000009508 7 1 0.000000000 -0.000031433 -0.000015928 8 1 0.000003931 -0.000033702 -0.000009508 9 6 -0.000054662 0.000031559 -0.000022316 10 1 -0.000027221 0.000020256 -0.000009508 11 1 -0.000027221 0.000015716 -0.000015928 12 1 -0.000031153 0.000013447 -0.000009508 13 6 0.000054662 0.000031559 -0.000022316 14 1 0.000031153 0.000013447 -0.000009508 15 1 0.000027221 0.000015716 -0.000015928 16 1 0.000027221 0.000020256 -0.000009508 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066947 RMS 0.000025371 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 --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00723 0.00723 0.00723 0.03883 Eigenvalues --- 0.03883 0.03883 0.03925 0.05249 0.05249 Eigenvalues --- 0.05249 0.06199 0.06199 0.09889 0.09889 Eigenvalues --- 0.09889 0.10176 0.10176 0.10176 0.11146 Eigenvalues --- 0.11146 0.16007 0.16007 0.16007 0.20366 Eigenvalues --- 0.35808 0.35808 0.35808 0.56717 0.65087 Eigenvalues --- 0.65087 0.65087 0.72731 0.72731 0.72731 Eigenvalues --- 0.83551 0.83551 0.83551 0.86525 0.86525 Angle between quadratic step and forces= 27.22 degrees. ClnCor: largest displacement from symmetrization is 7.86D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.14D-15 for atom 14. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43172 0.00007 0.00000 0.00073 0.00073 3.43244 X2 -1.68212 0.00000 0.00000 0.00006 0.00006 -1.68206 Y2 -0.97117 0.00000 0.00000 0.00003 0.00003 -0.97114 Z2 4.13564 0.00003 0.00000 0.00104 0.00104 4.13668 X3 1.68212 0.00000 0.00000 -0.00006 -0.00006 1.68206 Y3 -0.97117 0.00000 0.00000 0.00003 0.00003 -0.97114 Z3 4.13564 0.00003 0.00000 0.00104 0.00104 4.13668 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94234 0.00000 0.00000 -0.00006 -0.00006 1.94228 Z4 4.13564 0.00003 0.00000 0.00104 0.00104 4.13668 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23545 -0.00006 0.00000 -0.00068 -0.00068 -3.23614 Z5 -1.14391 -0.00002 0.00000 -0.00024 -0.00024 -1.14415 X6 -1.68212 0.00000 0.00000 0.00006 0.00006 -1.68206 Y6 -4.22284 -0.00003 0.00000 -0.00097 -0.00097 -4.22381 Z6 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25167 -0.00003 0.00000 -0.00100 -0.00100 -3.25267 Z7 -3.20981 -0.00002 0.00000 -0.00029 -0.00029 -3.21009 X8 1.68212 0.00000 0.00000 -0.00006 -0.00006 1.68206 Y8 -4.22284 -0.00003 0.00000 -0.00097 -0.00097 -4.22381 Z8 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X9 -2.80198 -0.00005 0.00000 -0.00059 -0.00059 -2.80258 Y9 1.61773 0.00003 0.00000 0.00034 0.00034 1.61807 Z9 -1.14391 -0.00002 0.00000 -0.00024 -0.00024 -1.14415 X10 -2.81603 -0.00003 0.00000 -0.00087 -0.00087 -2.81690 Y10 3.56818 0.00002 0.00000 0.00044 0.00044 3.56862 Z10 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X11 -2.81603 -0.00003 0.00000 -0.00087 -0.00087 -2.81690 Y11 1.62584 0.00002 0.00000 0.00050 0.00050 1.62634 Z11 -3.20981 -0.00002 0.00000 -0.00029 -0.00029 -3.21009 X12 -4.49815 -0.00003 0.00000 -0.00081 -0.00081 -4.49896 Y12 0.65466 0.00001 0.00000 0.00053 0.00053 0.65520 Z12 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X13 2.80198 0.00005 0.00000 0.00059 0.00059 2.80258 Y13 1.61773 0.00003 0.00000 0.00034 0.00034 1.61807 Z13 -1.14391 -0.00002 0.00000 -0.00024 -0.00024 -1.14415 X14 4.49815 0.00003 0.00000 0.00081 0.00081 4.49896 Y14 0.65466 0.00001 0.00000 0.00053 0.00053 0.65520 Z14 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X15 2.81603 0.00003 0.00000 0.00087 0.00087 2.81690 Y15 1.62584 0.00002 0.00000 0.00050 0.00050 1.62634 Z15 -3.20981 -0.00002 0.00000 -0.00029 -0.00029 -3.21009 X16 2.81603 0.00003 0.00000 0.00087 0.00087 2.81690 Y16 3.56818 0.00002 0.00000 0.00044 0.00044 3.56862 Z16 -0.46292 -0.00001 0.00000 -0.00038 -0.00038 -0.46329 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.140751D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| JH3416|14-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||PMe4_Frequency||1,1|C,0.0000000012,0 .0000000019,1.81598538|H,-0.8901390814,-0.5139220376,2.18848634|H,0.89 0139085,-0.5139220364,2.1884863388|H,0.0000000008,1.0278440809,2.18848 63378|C,0.0000000007,-1.7121274363,-0.6053284582|H,-0.8901390819,-2.23 46320549,-0.244965098|H,0.,-1.7207100166,-1.6985561351|H,0.8901390845, -2.2346320538,-0.2449650992|C,-1.4827458548,0.8560637162,-0.6053284599 |H,-1.4901785868,1.8881990848,-0.2449651019|H,-1.4901785871,0.86035500 46,-1.6985561368|H,-2.3803176689,0.3464329663,-0.2449650997|C,1.482745 8528,0.8560637182,-0.6053284619|H,2.3803176682,0.3464329694,-0.2449651 029|H,1.4901785836,0.8603550066,-1.6985561388|H,1.4901785839,1.8881990 867,-0.2449651039|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=- 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THOREAU Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:52:50 2019.