Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8964. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\xl8217\Desktop\BH3\project\[P(CH3)4]FRE.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ [P(CH3)4]fre ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81663 H 0.89012 -0.51391 2.18939 H 0. 1.02783 2.18939 H -0.89012 -0.51391 2.18939 C 0. -1.71274 -0.60554 H -0.89012 -2.23548 -0.24527 H 0. -1.72156 -1.69884 H 0.89012 -2.23548 -0.24527 C 1.48327 0.85637 -0.60554 H 1.49092 0.86078 -1.69884 H 1.49092 1.88861 -0.24527 H 2.38104 0.34687 -0.24527 C -1.48327 0.85637 -0.60554 H -2.38104 0.34687 -0.24527 H -1.49092 1.88861 -0.24527 H -1.49092 0.86078 -1.69884 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 1.816632 2 1 0 0.890124 -0.513913 2.189385 3 1 0 0.000000 1.027826 2.189385 4 1 0 -0.890124 -0.513913 2.189385 5 6 0 0.000000 -1.712737 -0.605544 6 1 0 -0.890124 -2.235476 -0.245273 7 1 0 0.000000 -1.721563 -1.698839 8 1 0 0.890124 -2.235476 -0.245273 9 6 0 1.483274 0.856369 -0.605544 10 1 0 1.490918 0.860782 -1.698839 11 1 0 1.490918 1.888608 -0.245273 12 1 0 2.381041 0.346869 -0.245273 13 6 0 -1.483274 0.856369 -0.605544 14 1 0 -2.381041 0.346869 -0.245273 15 1 0 -1.490918 1.888608 -0.245273 16 1 0 -1.490918 0.860782 -1.698839 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.093331 1.780247 0.000000 4 H 1.093331 1.780247 1.780247 0.000000 5 C 2.966548 3.168774 3.914373 3.168774 0.000000 6 H 3.168774 3.472840 4.167616 2.981835 1.093331 7 H 3.914373 4.167616 4.762082 4.167616 1.093331 8 H 3.168774 2.981835 4.167616 3.472840 1.093331 9 C 2.966548 3.168774 3.168774 3.914373 2.966548 10 H 3.914373 4.167616 4.167616 4.762082 3.168774 11 H 3.168774 3.472840 2.981835 4.167616 3.914373 12 H 3.168774 2.981835 3.472840 4.167616 3.168774 13 C 2.966548 3.914373 3.168774 3.168774 2.966548 14 H 3.168774 4.167616 3.472840 2.981835 3.168774 15 H 3.168774 4.167616 2.981835 3.472840 3.914373 16 H 3.914373 4.762082 4.167616 4.167616 3.168774 17 P 1.816632 2.418643 2.418643 2.418643 1.816632 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780247 1.780247 0.000000 9 C 3.914373 3.168774 3.168774 0.000000 10 H 4.167616 2.981835 3.472840 1.093331 0.000000 11 H 4.762082 4.167616 4.167616 1.093331 1.780247 12 H 4.167616 3.472840 2.981835 1.093331 1.780247 13 C 3.168774 3.168774 3.914373 2.966548 3.168774 14 H 2.981835 3.472840 4.167616 3.914373 4.167616 15 H 4.167616 4.167616 4.762082 3.168774 3.472840 16 H 3.472840 2.981835 4.167616 3.168774 2.981835 17 P 2.418643 2.418643 2.418643 1.816632 2.418643 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168774 3.914373 0.000000 14 H 4.167616 4.762082 1.093331 0.000000 15 H 2.981835 4.167616 1.093331 1.780247 0.000000 16 H 3.472840 4.167616 1.093331 1.780247 1.780247 17 P 2.418643 2.418643 1.816632 2.418643 2.418643 16 17 16 H 0.000000 17 P 2.418643 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 1.048833 1.048833 1.048833 2 1 0 1.683650 0.424825 1.683650 3 1 0 1.683650 1.683650 0.424825 4 1 0 0.424825 1.683650 1.683650 5 6 0 -1.048833 -1.048833 1.048833 6 1 0 -1.683650 -0.424825 1.683650 7 1 0 -1.683650 -1.683650 0.424825 8 1 0 -0.424825 -1.683650 1.683650 9 6 0 1.048833 -1.048833 -1.048833 10 1 0 0.424825 -1.683650 -1.683650 11 1 0 1.683650 -0.424825 -1.683650 12 1 0 1.683650 -1.683650 -0.424825 13 6 0 -1.048833 1.048833 -1.048833 14 1 0 -1.683650 1.683650 -0.424825 15 1 0 -0.424825 1.683650 -1.683650 16 1 0 -1.683650 0.424825 -1.683650 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081096 3.3081096 3.3081096 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 262.6479960744 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827171648 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10538200D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.35D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99267 Alpha occ. eigenvalues -- -0.89082 -0.89082 -0.89082 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11014 -0.11014 -0.11014 -0.10152 -0.05114 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29667 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46744 0.47398 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57686 0.57686 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71608 0.71608 0.71608 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81603 0.81603 0.81603 1.09563 Alpha virt. eigenvalues -- 1.09563 1.09563 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23839 1.30715 1.30715 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75091 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93272 1.93272 1.93272 1.96517 Alpha virt. eigenvalues -- 1.96517 1.96517 2.14672 2.14672 2.14672 Alpha virt. eigenvalues -- 2.19087 2.19087 2.19087 2.19389 2.19389 Alpha virt. eigenvalues -- 2.41971 2.47516 2.47516 2.47516 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65359 2.65359 2.65359 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67378 2.95811 3.00639 3.00639 Alpha virt. eigenvalues -- 3.00639 3.22455 3.22455 3.22455 3.24326 Alpha virt. eigenvalues -- 3.24326 3.25158 3.25158 3.25158 3.34980 Alpha virt. eigenvalues -- 4.26245 4.27336 4.27336 4.27336 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37615 -10.37615 -10.37615 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 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 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00134 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 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0.34141 39 3PZ 0.34141 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71150 64 2PY 0.71150 65 2PZ 0.71150 66 3S 0.69087 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 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 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71150 94 2PY 0.71150 95 2PZ 0.71150 96 3S 0.69087 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 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 0.51536 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 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 1.21043 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.15006 131 4PX 0.13224 132 4PY 0.13224 133 4PZ 0.13224 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135567 0.377502 0.377502 0.377502 -0.032237 -0.001793 2 H 0.377502 0.484085 -0.016368 -0.016368 -0.001793 -0.000137 3 H 0.377502 -0.016368 0.484085 -0.016368 0.001667 0.000006 4 H 0.377502 -0.016368 -0.016368 0.484085 -0.001793 0.000785 5 C -0.032237 -0.001793 0.001667 -0.001793 5.135567 0.377502 6 H -0.001793 -0.000137 0.000006 0.000785 0.377502 0.484085 7 H 0.001667 0.000006 -0.000029 0.000006 0.377502 -0.016368 8 H -0.001793 0.000785 0.000006 -0.000137 0.377502 -0.016368 9 C -0.032237 -0.001793 -0.001793 0.001667 -0.032237 0.001667 10 H 0.001667 0.000006 0.000006 -0.000029 -0.001793 0.000006 11 H -0.001793 -0.000137 0.000785 0.000006 0.001667 -0.000029 12 H -0.001793 0.000785 -0.000137 0.000006 -0.001793 0.000006 13 C -0.032237 0.001667 -0.001793 -0.001793 -0.032237 -0.001793 14 H -0.001793 0.000006 -0.000137 0.000785 -0.001793 0.000785 15 H -0.001793 0.000006 0.000785 -0.000137 0.001667 0.000006 16 H 0.001667 -0.000029 0.000006 0.000006 -0.001793 -0.000137 17 P 0.345215 -0.021447 -0.021447 -0.021447 0.345215 -0.021447 7 8 9 10 11 12 1 C 0.001667 -0.001793 -0.032237 0.001667 -0.001793 -0.001793 2 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 3 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 4 H 0.000006 -0.000137 0.001667 -0.000029 0.000006 0.000006 5 C 0.377502 0.377502 -0.032237 -0.001793 0.001667 -0.001793 6 H -0.016368 -0.016368 0.001667 0.000006 -0.000029 0.000006 7 H 0.484085 -0.016368 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016368 0.484085 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135567 0.377502 0.377502 0.377502 10 H 0.000785 -0.000137 0.377502 0.484085 -0.016368 -0.016368 11 H 0.000006 0.000006 0.377502 -0.016368 0.484085 -0.016368 12 H -0.000137 0.000785 0.377502 -0.016368 -0.016368 0.484085 13 C -0.001793 0.001667 -0.032237 -0.001793 -0.001793 0.001667 14 H -0.000137 0.000006 0.001667 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 16 H 0.000785 0.000006 -0.001793 0.000785 -0.000137 0.000006 17 P -0.021447 -0.021447 0.345215 -0.021447 -0.021447 -0.021447 13 14 15 16 17 1 C -0.032237 -0.001793 -0.001793 0.001667 0.345215 2 H 0.001667 0.000006 0.000006 -0.000029 -0.021447 3 H -0.001793 -0.000137 0.000785 0.000006 -0.021447 4 H -0.001793 0.000785 -0.000137 0.000006 -0.021447 5 C -0.032237 -0.001793 0.001667 -0.001793 0.345215 6 H -0.001793 0.000785 0.000006 -0.000137 -0.021447 7 H -0.001793 -0.000137 0.000006 0.000785 -0.021447 8 H 0.001667 0.000006 -0.000029 0.000006 -0.021447 9 C -0.032237 0.001667 -0.001793 -0.001793 0.345215 10 H -0.001793 0.000006 -0.000137 0.000785 -0.021447 11 H -0.001793 0.000006 0.000785 -0.000137 -0.021447 12 H 0.001667 -0.000029 0.000006 0.000006 -0.021447 13 C 5.135567 0.377502 0.377502 0.377502 0.345215 14 H 0.377502 0.484085 -0.016368 -0.016368 -0.021447 15 H 0.377502 -0.016368 0.484085 -0.016368 -0.021447 16 H 0.377502 -0.016368 -0.016368 0.484085 -0.021447 17 P 0.345215 -0.021447 -0.021447 -0.021447 13.151977 Mulliken charges: 1 1 C -0.510820 2 H 0.193229 3 H 0.193229 4 H 0.193229 5 C -0.510820 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 C -0.510820 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 C -0.510820 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068867 5 C 0.068867 9 C 0.068867 13 C 0.068867 17 P 0.724534 APT charges: 1 1 C -0.269714 2 H 0.068685 3 H 0.068685 4 H 0.068685 5 C -0.269714 6 H 0.068685 7 H 0.068685 8 H 0.068685 9 C -0.269714 10 H 0.068685 11 H 0.068685 12 H 0.068685 13 C -0.269714 14 H 0.068685 15 H 0.068685 16 H 0.068685 17 P 1.254640 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063660 5 C -0.063660 9 C -0.063660 13 C -0.063660 17 P 1.254640 Electronic spatial extent (au): = 603.2488 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= -31.2612 YY= -31.2612 ZZ= -31.2612 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= 1.9926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9004 YYYY= -246.9004 ZZZZ= -246.9004 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4058 XXZZ= -74.4058 YYZZ= -74.4058 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626479960744D+02 E-N=-1.693512138174D+03 KE= 4.978520425004D+02 Symmetry A KE= 2.853335761779D+02 Symmetry B1 KE= 7.083948877417D+01 Symmetry B2 KE= 7.083948877417D+01 Symmetry B3 KE= 7.083948877417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342855 106.043710 2 (T2)--O -10.376148 15.881650 3 (T2)--O -10.376148 15.881650 4 (T2)--O -10.376148 15.881650 5 (A1)--O -10.376143 15.882459 6 (A1)--O -6.808259 15.682469 7 (T2)--O -4.969803 14.704888 8 (T2)--O -4.969803 14.704888 9 (T2)--O -4.969803 14.704888 10 (A1)--O -0.992674 1.499248 11 (T2)--O -0.890817 1.374077 12 (T2)--O -0.890817 1.374077 13 (T2)--O -0.890817 1.374077 14 (A1)--O -0.733026 1.627634 15 (T2)--O -0.633710 1.029737 16 (T2)--O -0.633710 1.029737 17 (T2)--O -0.633710 1.029737 18 (E)--O -0.602224 0.965634 19 (E)--O -0.602224 0.965634 20 (T1)--O -0.578737 1.048096 21 (T1)--O -0.578737 1.048096 22 (T1)--O -0.578737 1.048096 23 (T2)--O -0.539275 1.381298 24 (T2)--O -0.539275 1.381298 25 (T2)--O -0.539275 1.381298 26 (T2)--V -0.110145 1.504320 27 (T2)--V -0.110145 1.504320 28 (T2)--V -0.110145 1.504320 29 (A1)--V -0.101521 0.893319 30 (A1)--V -0.051144 2.726110 31 (E)--V -0.041306 0.829255 32 (E)--V -0.041306 0.829255 33 (T2)--V -0.038229 0.862950 34 (T2)--V -0.038229 0.862950 35 (T2)--V -0.038229 0.862950 36 (T2)--V 0.006352 1.143264 37 (T2)--V 0.006352 1.143264 38 (T2)--V 0.006352 1.143264 39 (T1)--V 0.025555 1.012221 40 (T1)--V 0.025555 1.012221 41 (T1)--V 0.025555 1.012221 42 (T2)--V 0.197192 1.952551 43 (T2)--V 0.197192 1.952551 44 (T2)--V 0.197192 1.952551 45 (E)--V 0.247573 1.735139 46 (E)--V 0.247573 1.735139 47 (A1)--V 0.296671 1.650278 48 (T2)--V 0.435790 1.925177 49 (T2)--V 0.435790 1.925177 50 (T2)--V 0.435790 1.925177 51 (T2)--V 0.467438 1.878334 52 (T2)--V 0.467438 1.878334 53 (T2)--V 0.467438 1.878334 54 (A1)--V 0.473982 1.859410 55 (E)--V 0.569759 1.891037 56 (E)--V 0.569759 1.891037 57 (T1)--V 0.576856 1.779343 58 (T1)--V 0.576856 1.779343 59 (T1)--V 0.576856 1.779343 60 (T2)--V 0.685461 2.264890 61 (T2)--V 0.685461 2.264890 62 (T2)--V 0.685461 2.264890 63 (T1)--V 0.697380 2.477577 64 (T1)--V 0.697380 2.477577 65 (T1)--V 0.697380 2.477577 66 (A1)--V 0.711071 2.552031 67 (T2)--V 0.716080 2.657692 68 (T2)--V 0.716080 2.657692 69 (T2)--V 0.716080 2.657692 70 (E)--V 0.741032 2.422015 71 (E)--V 0.741032 2.422015 72 (T2)--V 0.816025 2.752223 73 (T2)--V 0.816025 2.752223 74 (T2)--V 0.816025 2.752223 75 (T2)--V 1.095630 2.254500 76 (T2)--V 1.095630 2.254500 77 (T2)--V 1.095630 2.254500 78 (T1)--V 1.228241 2.454474 79 (T1)--V 1.228241 2.454474 80 (T1)--V 1.228241 2.454474 81 (A1)--V 1.238390 2.314994 82 (E)--V 1.307149 2.553866 83 (E)--V 1.307149 2.553866 84 (T2)--V 1.505627 2.729124 85 (T2)--V 1.505627 2.729124 86 (T2)--V 1.505627 2.729124 87 (A1)--V 1.750906 3.727836 88 (T1)--V 1.852349 2.841539 89 (T1)--V 1.852349 2.841539 90 (T1)--V 1.852349 2.841539 91 (A2)--V 1.853327 2.835618 92 (E)--V 1.874334 3.113431 93 (E)--V 1.874334 3.113431 94 (T2)--V 1.880102 3.197303 95 (T2)--V 1.880102 3.197303 96 (T2)--V 1.880102 3.197303 97 (T1)--V 1.932719 3.277262 98 (T1)--V 1.932719 3.277262 99 (T1)--V 1.932719 3.277262 100 (T2)--V 1.965175 3.591107 101 (T2)--V 1.965175 3.591107 102 (T2)--V 1.965175 3.591107 103 (T1)--V 2.146718 3.208391 104 (T1)--V 2.146718 3.208391 105 (T1)--V 2.146718 3.208391 106 (T2)--V 2.190872 3.327644 107 (T2)--V 2.190872 3.327644 108 (T2)--V 2.190872 3.327644 109 (E)--V 2.193889 3.378891 110 (E)--V 2.193889 3.378891 111 (A1)--V 2.419713 3.507127 112 (T2)--V 2.475165 3.540526 113 (T2)--V 2.475165 3.540526 114 (T2)--V 2.475165 3.540526 115 (E)--V 2.611278 3.783823 116 (E)--V 2.611278 3.783823 117 (T1)--V 2.653586 3.780519 118 (T1)--V 2.653586 3.780519 119 (T1)--V 2.653586 3.780519 120 (T2)--V 2.673782 3.825234 121 (T2)--V 2.673782 3.825234 122 (T2)--V 2.673782 3.825234 123 (A1)--V 2.958108 5.191298 124 (T2)--V 3.006390 4.925588 125 (T2)--V 3.006390 4.925588 126 (T2)--V 3.006390 4.925588 127 (T2)--V 3.224553 5.073061 128 (T2)--V 3.224553 5.073061 129 (T2)--V 3.224553 5.073061 130 (E)--V 3.243258 5.075928 131 (E)--V 3.243258 5.075928 132 (T1)--V 3.251580 5.055071 133 (T1)--V 3.251580 5.055071 134 (T1)--V 3.251580 5.055071 135 (A1)--V 3.349796 10.516196 136 (A1)--V 4.262451 9.986845 137 (T2)--V 4.273355 10.004950 138 (T2)--V 4.273355 10.004950 139 (T2)--V 4.273355 10.004950 Total kinetic energy from orbitals= 4.978520425004D+02 Exact polarizability: 60.539 0.000 60.539 0.000 0.000 60.539 Approx polarizability: 83.316 0.000 83.316 0.000 0.000 83.316 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]fre 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 -10.25531 2 C 1 S Val( 2S) 1.20602 -0.52901 3 C 1 S Ryd( 3S) 0.00141 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.28195 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28195 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28195 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23929 12 C 1 dxz Ryd( 3d) 0.00094 2.23929 13 C 1 dyz Ryd( 3d) 0.00094 2.23929 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70112 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00014 2.35303 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70112 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00014 2.35303 26 H 4 S Val( 1S) 0.70112 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00014 2.35303 29 H 4 py Ryd( 2p) 0.00017 2.37133 30 H 4 pz Ryd( 2p) 0.00017 2.37133 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20602 -0.52901 33 C 5 S Ryd( 3S) 0.00141 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.28195 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28195 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28195 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23929 42 C 5 dxz Ryd( 3d) 0.00094 2.23929 43 C 5 dyz Ryd( 3d) 0.00094 2.23929 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35303 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35303 56 H 8 S Val( 1S) 0.70112 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35303 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20602 -0.52901 63 C 9 S Ryd( 3S) 0.00141 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.28195 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28195 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28195 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23929 72 C 9 dxz Ryd( 3d) 0.00094 2.23929 73 C 9 dyz Ryd( 3d) 0.00094 2.23929 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70112 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35303 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70112 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35303 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35303 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20602 -0.52901 93 C 13 S Ryd( 3S) 0.00141 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.28195 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28195 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28195 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23929 102 C 13 dxz Ryd( 3d) 0.00094 2.23929 103 C 13 dyz Ryd( 3d) 0.00094 2.23929 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35303 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00014 2.35303 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70112 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35303 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49188 122 P 17 S Cor( 2S) 1.99865 -7.46636 123 P 17 S Val( 3S) 1.03714 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25251 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24755 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24755 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24755 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87818 136 P 17 dxz Ryd( 3d) 0.01133 0.87818 137 P 17 dyz Ryd( 3d) 0.01133 0.87818 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65125 139 P 17 dz2 Ryd( 3d) 0.00448 0.65125 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 -1.06010 1.99942 5.05186 0.00882 7.06010 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 -1.06010 1.99942 5.05186 0.00882 7.06010 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 -1.06010 1.99942 5.05186 0.00882 7.06010 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 -1.06010 1.99942 5.05186 0.00882 7.06010 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 1.66638 9.99814 3.28884 0.04665 13.33362 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% 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 49.72327 0.27673 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 31.72747 ( 99.148% of 32) ================== ============================ Total Lewis 49.72327 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27673 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 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. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 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. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 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. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 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. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -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. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0961 0.0961 0.0961 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 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( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0961 -0.0961 -0.0961 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 95.44%) 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( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0961 -0.0961 0.0961 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 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( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0961 0.0961 -0.0961 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) 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. (0.00448) 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( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 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. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -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. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 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. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 224.5 126.0 223.4 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 139(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78605 131(g),135(g),139(g),129(v) 132(v),138(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78605 127(g),135(g),139(g),125(v) 133(v),137(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78605 127(g),131(g),139(g),126(v) 128(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 131(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78605 127(g),131(g),135(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49187 22. CR ( 2) P 17 1.99865 -7.46611 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96554 27. RY*( 2) C 1 0.00094 0.65369 28. RY*( 3) C 1 0.00094 0.65369 29. RY*( 4) C 1 0.00016 0.83848 30. RY*( 5) C 1 0.00001 4.05530 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04845 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74773 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56839 37. RY*( 2) H 2 0.00007 2.06289 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81560 40. RY*( 1) H 3 0.00059 0.56839 41. RY*( 2) H 3 0.00007 2.06289 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81560 44. RY*( 1) H 4 0.00059 0.56839 45. RY*( 2) H 4 0.00007 2.06289 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81560 48. RY*( 1) C 5 0.00114 0.96554 49. RY*( 2) C 5 0.00094 0.65369 50. RY*( 3) C 5 0.00094 0.65369 51. RY*( 4) C 5 0.00016 0.83848 52. RY*( 5) C 5 0.00001 4.05530 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04845 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74773 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56839 59. RY*( 2) H 6 0.00007 2.06289 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81560 62. RY*( 1) H 7 0.00059 0.56839 63. RY*( 2) H 7 0.00007 2.06289 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81560 66. RY*( 1) H 8 0.00059 0.56839 67. RY*( 2) H 8 0.00007 2.06289 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81560 70. RY*( 1) C 9 0.00114 0.96554 71. RY*( 2) C 9 0.00094 0.65369 72. RY*( 3) C 9 0.00094 0.65369 73. RY*( 4) C 9 0.00016 0.83848 74. RY*( 5) C 9 0.00001 4.05530 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04845 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74773 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56839 81. RY*( 2) H 10 0.00007 2.06289 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81560 84. RY*( 1) H 11 0.00059 0.56839 85. RY*( 2) H 11 0.00007 2.06289 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81560 88. RY*( 1) H 12 0.00059 0.56839 89. RY*( 2) H 12 0.00007 2.06289 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81560 92. RY*( 1) C 13 0.00114 0.96554 93. RY*( 2) C 13 0.00094 0.65369 94. RY*( 3) C 13 0.00094 0.65369 95. RY*( 4) C 13 0.00016 0.83848 96. RY*( 5) C 13 0.00001 4.05530 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04845 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74773 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56839 103. RY*( 2) H 14 0.00007 2.06289 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81560 106. RY*( 1) H 15 0.00059 0.56839 107. RY*( 2) H 15 0.00007 2.06289 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81560 110. RY*( 1) H 16 0.00059 0.56839 111. RY*( 2) H 16 0.00007 2.06289 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81560 114. RY*( 1) P 17 0.00546 0.85486 115. RY*( 2) P 17 0.00546 0.85486 116. RY*( 3) P 17 0.00546 0.85486 117. RY*( 4) P 17 0.00448 0.65125 118. RY*( 5) P 17 0.00448 0.65125 119. RY*( 6) P 17 0.00204 0.50080 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 3.25251 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03208 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03208 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03208 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- Total Lewis 49.72327 ( 99.4465%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0028 -0.0025 -0.0011 51.1949 51.1949 51.1950 Low frequencies --- 186.5453 211.3561 211.3561 Diagonal vibrational polarizability: 3.5425628 3.5425629 3.5425628 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.5453 211.2960 211.2960 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 -0.01 0.04 0.00 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 -0.01 0.02 -0.02 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 -0.02 0.02 -0.02 -0.02 0.28 -0.28 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.30 0.00 0.30 0.00 -0.04 0.00 7 1 0.20 -0.20 0.00 -0.28 0.28 0.02 0.02 -0.02 -0.02 8 1 0.00 0.20 0.20 0.02 -0.28 -0.28 0.02 -0.02 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.01 10 1 0.00 0.20 -0.20 0.02 0.28 -0.28 0.02 0.02 -0.02 11 1 0.20 0.00 0.20 0.30 0.00 0.30 0.00 0.04 0.00 12 1 -0.20 -0.20 0.00 -0.28 -0.28 0.02 0.02 0.02 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 14 1 0.20 0.20 0.00 -0.02 -0.02 -0.02 0.28 0.28 0.02 15 1 0.00 -0.20 -0.20 -0.02 -0.02 -0.02 -0.02 -0.28 -0.28 16 1 -0.20 0.00 0.20 0.00 -0.04 0.00 -0.30 0.00 0.30 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.2960 226.8164 226.8164 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.22 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.22 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 10 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 11 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 14 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 15 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 16 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9774 269.9774 269.9774 Red. masses -- 2.4731 2.4731 2.4731 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7987 1.7987 1.7987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.02 -0.10 0.01 0.11 2 1 -0.01 0.24 -0.01 0.11 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.06 -0.05 0.15 0.31 4 1 -0.19 0.06 -0.20 -0.03 0.15 -0.05 -0.32 -0.13 0.04 5 6 -0.09 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 -0.01 -0.18 0.09 0.27 -0.11 7 1 -0.20 0.06 0.20 -0.05 0.13 -0.31 -0.04 0.15 0.02 8 1 -0.18 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.05 -0.10 -0.10 0.01 -0.11 0.03 -0.14 -0.04 10 1 0.20 0.06 -0.20 -0.31 0.15 -0.05 -0.05 -0.14 0.04 11 1 0.01 0.25 0.00 -0.19 0.02 -0.18 0.09 -0.27 -0.11 12 1 0.20 0.06 -0.18 -0.04 -0.13 -0.32 -0.04 -0.15 0.02 13 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.10 -0.01 0.11 14 1 0.20 0.06 0.20 -0.03 -0.13 -0.05 -0.05 -0.14 0.31 15 1 0.19 0.06 0.20 -0.02 -0.15 -0.04 -0.31 0.13 0.04 16 1 0.00 0.26 0.00 0.11 -0.27 0.09 -0.18 -0.01 0.19 17 15 0.00 -0.13 0.00 0.09 0.00 0.10 0.10 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.8628 759.9057 759.9057 Red. masses -- 3.8964 3.6144 3.6144 Frc consts -- 0.8651 1.2297 1.2297 IR Inten -- 0.0000 4.3921 4.3921 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 0.04 -0.02 0.19 0.19 0.18 2 1 0.14 0.14 0.14 -0.15 -0.22 -0.15 0.17 0.18 0.20 3 1 0.14 0.14 0.14 0.13 0.01 0.10 0.21 0.22 0.22 4 1 0.14 0.14 0.14 0.11 0.02 0.13 0.15 0.16 0.17 5 6 -0.15 -0.15 0.15 -0.12 -0.06 0.08 0.01 0.01 -0.07 6 1 -0.14 -0.14 0.14 -0.15 -0.23 0.22 0.17 0.15 -0.06 7 1 -0.14 -0.14 0.14 -0.05 -0.17 0.12 -0.12 -0.11 0.18 8 1 -0.14 -0.14 0.14 0.09 0.01 -0.06 0.12 0.15 -0.03 9 6 0.15 -0.15 -0.15 0.09 -0.07 -0.13 -0.13 0.08 0.07 10 1 0.14 -0.14 -0.14 0.13 -0.18 -0.06 0.10 -0.04 -0.03 11 1 0.14 -0.14 -0.14 0.23 -0.23 -0.15 -0.09 0.16 0.19 12 1 0.14 -0.14 -0.14 -0.04 0.01 0.08 -0.12 0.22 0.20 13 6 -0.15 0.15 -0.15 0.18 -0.16 0.19 0.05 -0.10 0.04 14 1 -0.14 0.14 -0.14 0.13 -0.17 0.13 0.20 -0.11 0.20 15 1 -0.14 0.14 -0.14 0.14 -0.18 0.14 0.13 -0.05 0.17 16 1 -0.14 0.14 -0.14 0.23 -0.25 0.23 -0.08 0.13 -0.05 17 15 0.00 0.00 0.00 -0.07 0.15 -0.07 -0.08 -0.10 -0.13 13 14 15 T2 T1 T1 Frequencies -- 759.9057 830.6703 830.6703 Red. masses -- 3.6144 1.1718 1.1718 Frc consts -- 1.2297 0.4764 0.4764 IR Inten -- 4.3921 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.02 -0.06 0.04 -0.04 0.02 0.02 2 1 0.11 0.04 -0.02 0.23 0.31 0.17 -0.02 -0.14 -0.15 3 1 -0.06 -0.12 -0.15 -0.23 -0.06 -0.22 0.02 -0.14 -0.09 4 1 0.22 0.19 0.13 -0.09 0.06 -0.17 0.23 0.14 0.15 5 6 0.15 0.18 -0.16 -0.02 -0.02 -0.04 0.04 -0.06 -0.02 6 1 0.11 0.07 -0.09 0.15 0.14 -0.02 0.18 0.31 -0.23 7 1 0.21 0.15 -0.19 -0.15 -0.14 0.22 -0.18 0.06 0.09 8 1 0.24 0.20 -0.24 0.09 0.14 0.02 -0.22 -0.06 0.23 9 6 0.12 -0.16 -0.13 -0.02 0.02 -0.04 0.04 0.06 -0.02 10 1 0.23 -0.17 -0.24 0.09 -0.14 0.02 -0.23 0.06 0.23 11 1 0.05 0.01 -0.03 0.15 -0.14 -0.02 0.17 -0.31 -0.23 12 1 0.21 -0.12 -0.18 -0.15 0.14 0.22 -0.17 -0.06 0.08 13 6 -0.03 -0.02 0.04 0.02 0.06 0.04 -0.04 -0.02 0.02 14 1 -0.06 0.14 -0.15 -0.23 0.06 -0.22 0.03 0.14 -0.08 15 1 0.21 -0.17 0.12 -0.09 -0.06 -0.17 0.22 -0.14 0.15 16 1 0.05 0.03 -0.09 0.23 -0.31 0.17 -0.03 0.14 -0.15 17 15 -0.14 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6703 977.0433 977.0433 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.06 0.00 -0.06 -0.03 0.07 -0.03 2 1 -0.11 0.00 0.11 -0.10 0.00 0.10 -0.19 -0.26 -0.19 3 1 0.11 0.21 0.24 0.12 0.22 0.23 0.18 0.01 0.13 4 1 -0.24 -0.21 -0.10 -0.23 -0.22 -0.11 0.13 0.01 0.18 5 6 0.04 0.00 0.04 -0.06 0.00 -0.06 0.03 -0.07 -0.03 6 1 -0.11 0.00 -0.11 0.10 0.00 0.10 0.19 0.26 -0.19 7 1 0.11 0.21 -0.24 -0.12 -0.22 0.23 -0.18 -0.01 0.13 8 1 -0.24 -0.21 0.11 0.23 0.22 -0.11 -0.13 -0.01 0.18 9 6 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.03 -0.07 0.03 10 1 0.24 -0.21 -0.10 -0.23 0.22 0.11 0.13 -0.01 -0.18 11 1 0.11 0.00 0.10 -0.10 0.00 -0.10 -0.19 0.26 0.19 12 1 -0.11 0.21 0.24 0.12 -0.22 -0.23 0.18 -0.01 -0.13 13 6 -0.04 0.00 0.04 -0.06 0.00 0.06 0.03 0.07 0.03 14 1 -0.11 0.21 -0.24 -0.12 0.22 -0.23 -0.18 0.01 -0.13 15 1 0.24 -0.21 0.11 0.23 -0.22 0.11 -0.13 0.01 -0.18 16 1 0.11 0.00 -0.11 0.10 0.00 -0.10 0.19 -0.26 0.19 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 -- 1013.2156 1013.2156 1013.2156 Red. masses -- 1.5956 1.5956 1.5956 Frc consts -- 0.9651 0.9651 0.9651 IR Inten -- 77.6134 77.6134 77.6134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.02 0.08 -0.03 0.04 -0.02 0.03 2 1 0.13 -0.01 -0.15 -0.19 -0.25 -0.17 0.13 0.19 0.14 3 1 -0.11 -0.26 -0.26 0.23 0.03 0.17 -0.09 0.04 -0.03 4 1 0.28 0.27 0.14 0.13 -0.01 0.21 -0.05 0.02 -0.10 5 6 -0.04 0.04 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.17 -0.23 0.16 -0.14 -0.21 0.17 -0.15 -0.01 -0.13 7 1 0.13 -0.02 -0.08 0.19 -0.01 -0.12 0.14 0.27 -0.28 8 1 0.06 -0.04 -0.12 0.17 0.04 -0.21 -0.25 -0.26 0.11 9 6 -0.04 -0.03 0.04 0.02 0.08 -0.03 0.08 0.01 0.07 10 1 0.04 0.04 -0.09 -0.13 -0.02 0.20 -0.28 0.26 0.15 11 1 -0.15 0.19 0.14 0.19 -0.24 -0.16 -0.12 -0.03 -0.16 12 1 0.10 0.02 -0.06 -0.23 0.03 0.18 0.10 -0.27 -0.25 13 6 -0.07 0.01 0.07 0.02 0.08 0.01 0.04 0.04 0.04 14 1 -0.14 0.27 -0.28 -0.19 -0.01 -0.12 -0.13 -0.04 -0.06 15 1 0.25 -0.27 0.11 -0.16 0.03 -0.21 -0.08 -0.02 -0.14 16 1 0.16 -0.02 -0.12 0.14 -0.21 0.16 0.16 -0.23 0.18 17 15 0.06 -0.01 -0.07 0.00 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.5442 1364.5442 1364.5442 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 20.9607 20.9607 20.9607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.04 -0.04 -0.05 0.04 0.04 0.04 2 1 0.09 0.17 0.06 0.11 0.28 0.13 -0.12 -0.26 -0.12 3 1 0.08 0.06 0.17 0.13 0.12 0.28 -0.10 -0.13 -0.27 4 1 0.16 0.08 0.07 0.28 0.11 0.13 -0.27 -0.13 -0.10 5 6 -0.04 -0.04 0.04 0.03 0.03 -0.03 0.04 0.05 -0.04 6 1 0.12 0.26 -0.10 -0.07 -0.20 0.10 -0.12 -0.26 0.12 7 1 0.13 0.10 -0.26 -0.08 -0.09 0.19 -0.10 -0.13 0.27 8 1 0.26 0.11 -0.12 -0.20 -0.07 0.10 -0.27 -0.13 0.10 9 6 -0.05 0.05 0.05 0.03 -0.03 -0.03 -0.03 0.04 0.03 10 1 0.31 -0.13 -0.14 -0.19 0.07 0.09 0.22 -0.11 -0.08 11 1 0.14 -0.31 -0.12 -0.07 0.19 0.09 0.10 -0.22 -0.10 12 1 0.14 -0.12 -0.31 -0.08 0.09 0.19 0.08 -0.11 -0.22 13 6 -0.04 0.03 -0.03 -0.04 0.04 -0.05 -0.03 0.04 -0.03 14 1 0.10 -0.08 0.22 0.13 -0.13 0.29 0.08 -0.11 0.22 15 1 0.21 -0.10 0.09 0.29 -0.11 0.14 0.22 -0.11 0.08 16 1 0.11 -0.21 0.08 0.11 -0.29 0.13 0.10 -0.22 0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.5203 1456.6863 1456.6863 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3430 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.02 0.02 0.00 0.00 -0.02 0.02 2 1 -0.11 -0.24 -0.11 0.19 0.12 -0.10 0.05 -0.16 -0.17 3 1 -0.11 -0.11 -0.24 0.24 -0.23 0.02 -0.11 0.22 0.14 4 1 -0.24 -0.11 -0.11 -0.14 -0.14 0.04 0.02 0.28 -0.26 5 6 -0.04 -0.04 0.04 0.02 -0.02 0.00 0.00 -0.02 -0.02 6 1 0.11 0.24 -0.11 -0.17 -0.16 -0.05 0.10 -0.12 0.19 7 1 0.11 0.11 -0.24 -0.26 0.28 -0.02 -0.04 0.14 -0.14 8 1 0.24 0.11 -0.11 0.14 0.22 0.11 -0.02 0.23 0.24 9 6 0.04 -0.04 -0.04 0.02 0.02 0.00 0.00 0.02 -0.02 10 1 -0.24 0.11 0.11 0.14 -0.22 0.11 -0.02 -0.23 0.24 11 1 -0.11 0.24 0.11 -0.17 0.16 -0.05 0.10 0.12 0.19 12 1 -0.11 0.11 0.24 -0.26 -0.28 -0.02 -0.04 -0.14 -0.14 13 6 -0.04 0.04 -0.04 -0.02 -0.02 0.00 0.00 0.02 0.02 14 1 0.11 -0.11 0.24 0.24 0.23 0.02 -0.11 -0.22 0.14 15 1 0.24 -0.11 0.11 -0.14 0.14 0.04 0.02 -0.28 -0.26 16 1 0.11 -0.24 0.11 0.19 -0.12 -0.10 0.05 0.16 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6863 1463.6457 1463.6457 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 2 1 0.25 0.00 -0.26 0.25 0.00 -0.25 -0.07 -0.17 -0.07 3 1 0.18 -0.07 0.14 0.19 -0.07 0.15 -0.19 0.25 0.08 4 1 -0.14 0.08 -0.18 -0.15 0.07 -0.18 0.08 0.25 -0.19 5 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.02 0.01 6 1 0.26 0.00 0.26 -0.25 0.00 -0.25 0.07 0.17 -0.07 7 1 0.18 -0.08 -0.14 -0.19 0.07 0.15 0.19 -0.25 0.08 8 1 -0.14 0.07 0.18 0.15 -0.07 -0.18 -0.08 -0.25 -0.19 9 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 10 1 0.14 0.07 -0.18 -0.15 -0.07 0.18 0.08 -0.25 0.19 11 1 -0.25 0.00 -0.25 0.25 0.00 0.25 -0.07 0.17 0.07 12 1 -0.18 -0.07 0.14 0.19 0.07 -0.15 -0.19 -0.25 -0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 14 1 -0.18 -0.08 -0.14 -0.19 -0.07 -0.15 0.19 0.25 -0.08 15 1 0.14 0.07 0.18 0.15 0.07 0.18 -0.08 0.25 0.19 16 1 -0.26 0.00 0.26 -0.25 0.00 0.25 0.07 -0.17 0.07 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 -- 1481.8330 1481.8330 1481.8330 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4875 25.4875 25.4875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 0.05 0.12 0.05 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 0.13 -0.20 -0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 -0.08 -0.19 0.13 0.07 0.24 -0.18 5 6 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 -0.04 -0.11 0.04 0.31 0.01 0.30 -0.06 -0.18 0.09 7 1 -0.12 0.18 -0.08 0.24 -0.09 -0.18 -0.18 0.24 -0.08 8 1 0.07 0.18 0.12 -0.19 0.07 0.22 0.07 0.25 0.20 9 6 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 0.01 10 1 0.07 -0.18 0.12 -0.18 -0.09 0.24 -0.08 0.24 -0.18 11 1 -0.04 0.11 0.04 0.30 0.01 0.31 0.09 -0.18 -0.06 12 1 -0.12 -0.18 -0.08 0.22 0.07 -0.19 0.20 0.25 0.07 13 6 0.02 0.00 -0.02 0.00 -0.02 0.00 -0.01 -0.02 -0.01 14 1 -0.23 -0.08 -0.18 0.12 0.17 -0.07 0.19 0.26 -0.08 15 1 0.18 0.08 0.23 -0.07 0.17 0.11 -0.08 0.26 0.19 16 1 -0.31 0.00 0.31 0.04 -0.10 0.04 0.08 -0.19 0.08 17 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.1398 3064.1398 3064.1398 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7146 5.7146 5.7146 IR Inten -- 4.8594 4.8594 4.8594 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 0.16 -0.17 0.16 -0.23 0.23 -0.23 0.05 -0.05 0.05 3 1 0.16 0.16 -0.16 -0.23 -0.23 0.24 0.05 0.05 -0.05 4 1 -0.16 0.16 0.16 0.24 -0.23 -0.23 -0.05 0.05 0.05 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 6 1 0.16 -0.17 -0.16 -0.05 0.06 0.05 -0.23 0.23 0.23 7 1 0.16 0.16 0.16 -0.05 -0.05 -0.05 -0.23 -0.23 -0.24 8 1 -0.16 0.16 -0.16 0.06 -0.06 0.06 0.24 -0.23 0.23 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 0.17 0.17 0.17 0.05 0.05 0.05 0.23 0.23 0.23 11 1 -0.17 -0.18 0.17 -0.05 -0.05 0.05 -0.22 -0.23 0.22 12 1 -0.17 0.17 -0.17 -0.04 0.04 -0.05 -0.23 0.23 -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 -0.22 0.22 0.23 0.06 -0.06 -0.06 15 1 0.17 0.17 -0.17 0.23 0.23 -0.23 -0.05 -0.05 0.05 16 1 -0.17 -0.18 -0.17 -0.22 -0.23 -0.22 0.05 0.05 0.05 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 -- 3065.8596 3157.9357 3157.9357 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7225 6.4976 6.4976 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 0.00 -0.03 0.02 -0.04 0.02 2 1 0.17 -0.17 0.17 0.01 0.00 -0.01 -0.24 0.23 -0.24 3 1 0.17 0.17 -0.17 -0.20 -0.21 0.20 0.12 0.11 -0.12 4 1 -0.17 0.17 0.17 -0.20 0.21 0.20 -0.12 0.11 0.12 5 6 0.01 0.01 -0.01 -0.03 0.00 -0.03 -0.02 0.04 0.02 6 1 -0.17 0.17 0.17 -0.01 0.00 -0.01 0.24 -0.23 -0.24 7 1 -0.17 -0.17 -0.17 0.20 0.21 0.20 -0.12 -0.11 -0.12 8 1 0.17 -0.17 0.17 0.20 -0.21 0.20 0.12 -0.11 0.12 9 6 -0.01 0.01 0.01 0.03 0.00 0.03 0.02 0.04 -0.02 10 1 -0.17 -0.17 -0.17 -0.20 -0.21 -0.20 -0.12 -0.11 -0.12 11 1 0.17 0.17 -0.17 0.01 0.00 0.01 -0.24 -0.23 0.24 12 1 0.17 -0.17 0.17 -0.20 0.21 -0.20 0.12 -0.11 0.12 13 6 0.01 -0.01 0.01 -0.03 0.00 0.03 -0.02 -0.04 -0.02 14 1 -0.17 0.17 0.17 0.20 -0.21 -0.20 -0.12 0.11 0.12 15 1 0.17 0.17 -0.17 0.20 0.21 -0.20 0.12 0.11 -0.12 16 1 -0.17 -0.17 -0.17 -0.01 0.00 0.01 0.24 0.23 0.24 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 -- 3158.4686 3158.4686 3158.4686 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4878 6.4878 6.4878 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.01 0.02 -0.03 0.03 0.00 -0.03 2 1 0.26 -0.26 0.27 0.12 -0.11 0.11 0.01 0.00 0.00 3 1 -0.08 -0.07 0.07 -0.19 -0.19 0.19 -0.20 -0.21 0.20 4 1 0.19 -0.19 -0.20 -0.07 0.08 0.07 -0.20 0.21 0.20 5 6 0.03 -0.02 0.01 -0.01 0.04 0.03 0.03 0.00 0.03 6 1 -0.11 0.11 0.12 0.27 -0.26 -0.26 0.00 0.00 0.01 7 1 -0.07 -0.08 -0.07 -0.20 -0.19 -0.19 -0.20 -0.21 -0.20 8 1 -0.18 0.19 -0.19 0.07 -0.07 0.08 -0.20 0.21 -0.20 9 6 0.03 0.02 0.01 -0.01 -0.04 0.03 -0.03 0.00 -0.03 10 1 -0.19 -0.19 -0.19 0.07 0.07 0.08 0.20 0.21 0.20 11 1 -0.11 -0.11 0.12 0.27 0.26 -0.26 -0.01 0.00 0.00 12 1 -0.07 0.08 -0.07 -0.19 0.18 -0.19 0.20 -0.21 0.20 13 6 -0.03 -0.04 -0.01 0.01 -0.02 -0.03 -0.03 0.00 0.03 14 1 -0.08 0.07 0.07 -0.19 0.19 0.19 0.20 -0.21 -0.20 15 1 0.18 0.18 -0.19 -0.07 -0.08 0.07 0.20 0.21 -0.20 16 1 0.26 0.26 0.27 0.12 0.11 0.11 0.00 0.00 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1356 3160.1356 3160.1356 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4998 6.4998 6.4998 IR Inten -- 3.7129 3.7129 3.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.04 0.01 0.03 0.02 -0.04 0.02 2 1 0.15 -0.14 0.14 0.05 -0.06 0.07 -0.24 0.24 -0.24 3 1 -0.16 -0.15 0.15 0.20 0.21 -0.20 0.14 0.13 -0.13 4 1 -0.02 0.03 0.02 0.26 -0.27 -0.26 -0.12 0.11 0.12 5 6 -0.03 -0.01 -0.04 -0.03 0.03 0.00 0.02 -0.04 -0.02 6 1 -0.08 0.07 0.07 0.16 -0.16 -0.16 -0.23 0.22 0.23 7 1 0.27 0.27 0.26 0.01 0.02 0.01 0.11 0.10 0.10 8 1 0.19 -0.20 0.19 0.16 -0.16 0.17 -0.13 0.13 -0.14 9 6 -0.03 0.01 -0.04 -0.03 -0.03 0.00 -0.02 -0.04 0.02 10 1 0.21 0.22 0.21 0.16 0.16 0.17 0.10 0.10 0.11 11 1 -0.05 -0.04 0.04 0.16 0.15 -0.16 0.24 0.23 -0.24 12 1 0.25 -0.26 0.25 0.01 -0.02 0.01 -0.14 0.13 -0.13 13 6 0.00 -0.03 -0.03 -0.04 -0.01 0.03 -0.02 -0.04 -0.02 14 1 -0.17 0.17 0.17 0.20 -0.21 -0.20 -0.11 0.11 0.11 15 1 -0.01 -0.01 0.00 0.26 0.26 -0.26 0.12 0.12 -0.13 16 1 0.18 0.17 0.17 0.05 0.06 0.07 0.22 0.22 0.22 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 -- 545.55061 545.55061 545.55061 X 0.00000 -0.49011 0.87166 Y 0.00000 0.87166 0.49011 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30811 3.30811 3.30811 Zero-point vibrational energy 402042.7 (Joules/Mol) 96.09051 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.40 304.01 304.01 304.01 326.34 (Kelvin) 326.34 388.44 388.44 388.44 883.21 1093.33 1093.33 1093.33 1195.15 1195.15 1195.15 1405.75 1405.75 1457.79 1457.79 1457.79 1963.27 1963.27 1963.27 1994.89 2095.84 2095.84 2095.84 2105.86 2105.86 2132.02 2132.02 2132.02 4408.61 4408.61 4408.61 4411.08 4543.56 4543.56 4544.33 4544.33 4544.33 4546.72 4546.72 4546.72 Zero-point correction= 0.153130 (Hartree/Particle) Thermal correction to Energy= 0.161490 Thermal correction to Enthalpy= 0.162435 Thermal correction to Gibbs Free Energy= 0.124229 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665681 Sum of electronic and thermal Enthalpies= -500.664737 Sum of electronic and thermal Free Energies= -500.702943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.337 30.077 80.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.559 24.115 19.322 Vibration 1 0.632 1.858 2.262 Vibration 2 0.643 1.824 2.032 Vibration 3 0.643 1.824 2.032 Vibration 4 0.643 1.824 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.722586D-57 -57.141111 -131.572270 Total V=0 0.196624D+14 13.293635 30.609727 Vib (Bot) 0.175983D-68 -68.754530 -158.313156 Vib (Bot) 1 0.107421D+01 0.031091 0.071590 Vib (Bot) 2 0.939501D+00 -0.027103 -0.062406 Vib (Bot) 3 0.939501D+00 -0.027103 -0.062406 Vib (Bot) 4 0.939501D+00 -0.027103 -0.062406 Vib (Bot) 5 0.869563D+00 -0.060699 -0.139765 Vib (Bot) 6 0.869563D+00 -0.060699 -0.139765 Vib (Bot) 7 0.715852D+00 -0.145177 -0.334282 Vib (Bot) 8 0.715852D+00 -0.145177 -0.334282 Vib (Bot) 9 0.715852D+00 -0.145177 -0.334282 Vib (Bot) 10 0.239772D+00 -0.620202 -1.428067 Vib (V=0) 0.478868D+02 1.680216 3.868841 Vib (V=0) 1 0.168488D+01 0.226569 0.521693 Vib (V=0) 2 0.156427D+01 0.194311 0.447417 Vib (V=0) 3 0.156427D+01 0.194311 0.447417 Vib (V=0) 4 0.156427D+01 0.194311 0.447417 Vib (V=0) 5 0.150306D+01 0.176978 0.407506 Vib (V=0) 6 0.150306D+01 0.176978 0.407506 Vib (V=0) 7 0.137318D+01 0.137728 0.317129 Vib (V=0) 8 0.137318D+01 0.137728 0.317129 Vib (V=0) 9 0.137318D+01 0.137728 0.317129 Vib (V=0) 10 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120204D+05 4.079918 9.394358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000278765 2 1 0.000024017 -0.000013866 -0.000141625 3 1 0.000000000 0.000027732 -0.000141625 4 1 -0.000024017 -0.000013866 -0.000141625 5 6 0.000000000 -0.000262822 -0.000092922 6 1 -0.000024017 0.000128904 0.000060282 7 1 0.000000000 0.000142770 0.000021062 8 1 0.000024017 0.000128904 0.000060282 9 6 0.000227611 0.000131411 -0.000092922 10 1 -0.000123642 -0.000071385 0.000021062 11 1 -0.000123642 -0.000043653 0.000060282 12 1 -0.000099626 -0.000085251 0.000060282 13 6 -0.000227611 0.000131411 -0.000092922 14 1 0.000099626 -0.000085251 0.000060282 15 1 0.000123642 -0.000043653 0.000060282 16 1 0.000123642 -0.000071385 0.000021062 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278765 RMS 0.000104859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03902 Eigenvalues --- 0.03933 0.03933 0.03933 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20333 Eigenvalues --- 0.35906 0.35906 0.35906 0.56695 0.65072 Eigenvalues --- 0.65072 0.65072 0.72786 0.72786 0.72786 Eigenvalues --- 0.83649 0.83649 0.83649 0.86571 0.86571 Angle between quadratic step and forces= 51.04 degrees. ClnCor: largest displacement from symmetrization is 1.36D-10 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.90D-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 3.43294 0.00028 0.00000 -0.00020 -0.00020 3.43274 X2 1.68209 0.00002 0.00000 0.00056 0.00056 1.68265 Y2 -0.97116 -0.00001 0.00000 -0.00032 -0.00032 -0.97148 Z2 4.13734 -0.00014 0.00000 -0.00232 -0.00232 4.13502 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94231 0.00003 0.00000 0.00065 0.00065 1.94296 Z3 4.13734 -0.00014 0.00000 -0.00232 -0.00232 4.13502 X4 -1.68209 -0.00002 0.00000 -0.00056 -0.00056 -1.68265 Y4 -0.97116 -0.00001 0.00000 -0.00032 -0.00032 -0.97148 Z4 4.13734 -0.00014 0.00000 -0.00232 -0.00232 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23660 -0.00026 0.00000 0.00019 0.00019 -3.23641 Z5 -1.14431 -0.00009 0.00000 0.00007 0.00007 -1.14425 X6 -1.68209 -0.00002 0.00000 -0.00056 -0.00056 -1.68265 Y6 -4.22444 0.00013 0.00000 0.00208 0.00208 -4.22236 Z6 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25328 0.00014 0.00000 0.00240 0.00240 -3.25088 Z7 -3.21034 0.00002 0.00000 0.00016 0.00016 -3.21018 X8 1.68209 0.00002 0.00000 0.00056 0.00056 1.68265 Y8 -4.22444 0.00013 0.00000 0.00208 0.00208 -4.22236 Z8 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X9 2.80298 0.00023 0.00000 -0.00016 -0.00016 2.80282 Y9 1.61830 0.00013 0.00000 -0.00010 -0.00010 1.61821 Z9 -1.14431 -0.00009 0.00000 0.00007 0.00007 -1.14425 X10 2.81743 -0.00012 0.00000 -0.00208 -0.00208 2.81535 Y10 1.62664 -0.00007 0.00000 -0.00120 -0.00120 1.62544 Z10 -3.21034 0.00002 0.00000 0.00016 0.00016 -3.21018 X11 2.81743 -0.00012 0.00000 -0.00208 -0.00208 2.81535 Y11 3.56895 -0.00004 0.00000 -0.00055 -0.00055 3.56840 Z11 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X12 4.49952 -0.00010 0.00000 -0.00152 -0.00152 4.49800 Y12 0.65549 -0.00009 0.00000 -0.00152 -0.00152 0.65396 Z12 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X13 -2.80298 -0.00023 0.00000 0.00016 0.00016 -2.80282 Y13 1.61830 0.00013 0.00000 -0.00010 -0.00010 1.61821 Z13 -1.14431 -0.00009 0.00000 0.00007 0.00007 -1.14425 X14 -4.49952 0.00010 0.00000 0.00152 0.00152 -4.49800 Y14 0.65549 -0.00009 0.00000 -0.00152 -0.00152 0.65396 Z14 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X15 -2.81743 0.00012 0.00000 0.00208 0.00208 -2.81535 Y15 3.56895 -0.00004 0.00000 -0.00055 -0.00055 3.56840 Z15 -0.46350 0.00006 0.00000 0.00108 0.00108 -0.46242 X16 -2.81743 0.00012 0.00000 0.00208 0.00208 -2.81535 Y16 1.62664 -0.00007 0.00000 -0.00120 -0.00120 1.62544 Z16 -3.21034 0.00002 0.00000 0.00016 0.00016 -3.21018 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? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:47:38 2019.