Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10340. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\qx5117\Desktop\MOD Lab\mini project\PCH4_opt_1_freq_3. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81596 H -0.89014 -0.51392 2.18854 H 0.89014 -0.51392 2.18854 H 0. 1.02784 2.18854 C 0. -1.7121 -0.60532 H -0.89014 -2.23468 -0.24498 H 0. -1.72076 -1.69857 H 0.89014 -2.23468 -0.24498 C -1.48272 0.85605 -0.60532 H -1.49022 1.88822 -0.24498 H -1.49022 0.86038 -1.69857 H -2.38036 0.34646 -0.24498 C 1.48272 0.85605 -0.60532 H 1.49022 0.86038 -1.69857 H 1.49022 1.88822 -0.24498 H 2.38036 0.34646 -0.24498 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 1.815956 2 1 0 -0.890136 -0.513920 2.188541 3 1 0 0.890136 -0.513920 2.188541 4 1 0 0.000000 1.027841 2.188541 5 6 0 0.000000 -1.712099 -0.605319 6 1 0 -0.890136 -2.234683 -0.244985 7 1 0 0.000000 -1.720763 -1.698571 8 1 0 0.890136 -2.234683 -0.244985 9 6 0 -1.482721 0.856050 -0.605319 10 1 0 -1.490224 1.888222 -0.244985 11 1 0 -1.490224 0.860382 -1.698571 12 1 0 -2.380361 0.346461 -0.244985 13 6 0 1.482721 0.856050 -0.605319 14 1 0 1.490224 0.860382 -1.698571 15 1 0 1.490224 1.888222 -0.244985 16 1 0 2.380361 0.346461 -0.244985 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780273 0.000000 4 H 1.093287 1.780273 1.780273 0.000000 5 C 2.965443 3.167590 3.167590 3.913173 0.000000 6 H 3.167590 2.980449 3.471663 4.166348 1.093287 7 H 3.913173 4.166348 4.166348 4.760722 1.093287 8 H 3.167590 3.471663 2.980449 4.166348 1.093287 9 C 2.965443 3.167590 3.913173 3.167590 2.965443 10 H 3.167590 3.471663 4.166348 2.980449 3.913173 11 H 3.913173 4.166348 4.760722 4.166348 3.167590 12 H 3.167590 2.980449 4.166348 3.471663 3.167590 13 C 2.965443 3.913173 3.167590 3.167590 2.965443 14 H 3.913173 4.760722 4.166348 4.166348 3.167590 15 H 3.167590 4.166348 3.471663 2.980449 3.913173 16 H 3.167590 4.166348 2.980449 3.471663 3.167590 17 P 1.815956 2.417885 2.417885 2.417885 1.815956 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780273 1.780273 0.000000 9 C 3.167590 3.167590 3.913173 0.000000 10 H 4.166348 4.166348 4.760722 1.093287 0.000000 11 H 3.471663 2.980449 4.166348 1.093287 1.780273 12 H 2.980449 3.471663 4.166348 1.093287 1.780273 13 C 3.913173 3.167590 3.167590 2.965443 3.167590 14 H 4.166348 2.980449 3.471663 3.167590 3.471663 15 H 4.760722 4.166348 4.166348 3.167590 2.980449 16 H 4.166348 3.471663 2.980449 3.913173 4.166348 17 P 2.417885 2.417885 2.417885 1.815956 2.417885 11 12 13 14 15 11 H 0.000000 12 H 1.780273 0.000000 13 C 3.167590 3.913173 0.000000 14 H 2.980449 4.166348 1.093287 0.000000 15 H 3.471663 4.166348 1.093287 1.780273 0.000000 16 H 4.166348 4.760722 1.093287 1.780273 1.780273 17 P 2.417885 2.417885 1.815956 2.417885 2.417885 16 17 16 H 0.000000 17 P 2.417885 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 1.048442 1.048442 1.048442 2 1 0 0.424326 1.683169 1.683169 3 1 0 1.683169 0.424326 1.683169 4 1 0 1.683169 1.683169 0.424326 5 6 0 -1.048442 -1.048442 1.048442 6 1 0 -1.683169 -0.424326 1.683169 7 1 0 -1.683169 -1.683169 0.424326 8 1 0 -0.424326 -1.683169 1.683169 9 6 0 -1.048442 1.048442 -1.048442 10 1 0 -0.424326 1.683169 -1.683169 11 1 0 -1.683169 0.424326 -1.683169 12 1 0 -1.683169 1.683169 -0.424326 13 6 0 1.048442 -1.048442 -1.048442 14 1 0 0.424326 -1.683169 -1.683169 15 1 0 1.683169 -0.424326 -1.683169 16 1 0 1.683169 -1.683169 -0.424326 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104537 3.3104537 3.3104537 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 262.7297789770 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.41D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030090 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.10557358D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.87D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.70D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.90D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.90D-09 2.54D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.96D-11 1.80D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.37D-13 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34278 -10.37609 -10.37609 -10.37609 -10.37609 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99289 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89091 -0.73298 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53931 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.10996 -0.10996 -0.10996 -0.10158 -0.05069 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03828 -0.03828 -0.03828 Alpha virt. eigenvalues -- 0.00640 0.00640 0.00640 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19727 0.19727 0.19727 0.24765 Alpha virt. eigenvalues -- 0.24765 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46733 0.46733 0.46733 0.47410 0.56958 Alpha virt. eigenvalues -- 0.56958 0.57703 0.57703 0.57703 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69732 0.69732 0.69732 Alpha virt. eigenvalues -- 0.71102 0.71643 0.71643 0.71643 0.74115 Alpha virt. eigenvalues -- 0.74115 0.81631 0.81631 0.81631 1.09584 Alpha virt. eigenvalues -- 1.09584 1.09584 1.22827 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23828 1.30738 1.30738 1.50595 1.50595 Alpha virt. eigenvalues -- 1.50595 1.75141 1.85227 1.85227 1.85227 Alpha virt. eigenvalues -- 1.85326 1.87434 1.87434 1.88002 1.88002 Alpha virt. eigenvalues -- 1.88002 1.93270 1.93270 1.93270 1.96570 Alpha virt. eigenvalues -- 1.96570 1.96570 2.14688 2.14688 2.14688 Alpha virt. eigenvalues -- 2.19131 2.19131 2.19131 2.19427 2.19427 Alpha virt. eigenvalues -- 2.41963 2.47504 2.47504 2.47504 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67394 2.95838 3.00662 3.00662 Alpha virt. eigenvalues -- 3.00662 3.22458 3.22458 3.22458 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25153 3.25153 3.25153 3.34983 Alpha virt. eigenvalues -- 4.26254 4.27355 4.27355 4.27355 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34278 -10.37609 -10.37609 -10.37609 -10.37609 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00047 0.00027 0.00135 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 19 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 24 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 29 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 30 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00011 -0.00016 0.00011 0.00011 34 2PY 0.00005 -0.00016 -0.00011 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00027 0.00047 -0.00027 -0.00135 38 3PY -0.00004 0.00047 0.00027 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 41 4YY -0.00004 0.00447 0.00453 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 45 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 46 6 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 47 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 48 3PX -0.00003 0.00001 0.00006 -0.00009 -0.00008 49 3PY 0.00001 -0.00010 -0.00007 0.00007 0.00009 50 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00009 0.00006 -0.00001 -0.00008 54 3PY -0.00003 0.00006 0.00009 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 57 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 58 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 59 3PY -0.00003 0.00006 0.00001 -0.00009 -0.00008 60 3PZ 0.00003 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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 0.51537 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51537 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71163 64 2PY 0.71163 65 2PZ 0.71163 66 3S 0.69071 67 3PX 0.34137 68 3PY 0.34137 69 3PZ 0.34137 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 0.51537 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71163 94 2PY 0.71163 95 2PZ 0.71163 96 3S 0.69071 97 3PX 0.34137 98 3PY 0.34137 99 3PZ 0.34137 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 0.51537 107 2S 0.27858 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21052 127 3PX 0.79633 128 3PY 0.79633 129 3PZ 0.79633 130 4S 0.14930 131 4PX 0.13213 132 4PY 0.13213 133 4PZ 0.13213 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05771 138 5XZ 0.05771 139 5YZ 0.05771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135719 0.377515 0.377515 0.377515 -0.032315 -0.001800 2 H 0.377515 0.484039 -0.016349 -0.016349 -0.001800 0.000786 3 H 0.377515 -0.016349 0.484039 -0.016349 -0.001800 -0.000138 4 H 0.377515 -0.016349 -0.016349 0.484039 0.001672 0.000006 5 C -0.032315 -0.001800 -0.001800 0.001672 5.135719 0.377515 6 H -0.001800 0.000786 -0.000138 0.000006 0.377515 0.484039 7 H 0.001672 0.000006 0.000006 -0.000029 0.377515 -0.016349 8 H -0.001800 -0.000138 0.000786 0.000006 0.377515 -0.016349 9 C -0.032315 -0.001800 0.001672 -0.001800 -0.032315 -0.001800 10 H -0.001800 -0.000138 0.000006 0.000786 0.001672 0.000006 11 H 0.001672 0.000006 -0.000029 0.000006 -0.001800 -0.000138 12 H -0.001800 0.000786 0.000006 -0.000138 -0.001800 0.000786 13 C -0.032315 0.001672 -0.001800 -0.001800 -0.032315 0.001672 14 H 0.001672 -0.000029 0.000006 0.000006 -0.001800 0.000006 15 H -0.001800 0.000006 -0.000138 0.000786 0.001672 -0.000029 16 H -0.001800 0.000006 0.000786 -0.000138 -0.001800 0.000006 17 P 0.345374 -0.021443 -0.021443 -0.021443 0.345374 -0.021443 7 8 9 10 11 12 1 C 0.001672 -0.001800 -0.032315 -0.001800 0.001672 -0.001800 2 H 0.000006 -0.000138 -0.001800 -0.000138 0.000006 0.000786 3 H 0.000006 0.000786 0.001672 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001800 0.000786 0.000006 -0.000138 5 C 0.377515 0.377515 -0.032315 0.001672 -0.001800 -0.001800 6 H -0.016349 -0.016349 -0.001800 0.000006 -0.000138 0.000786 7 H 0.484039 -0.016349 -0.001800 0.000006 0.000786 -0.000138 8 H -0.016349 0.484039 0.001672 -0.000029 0.000006 0.000006 9 C -0.001800 0.001672 5.135719 0.377515 0.377515 0.377515 10 H 0.000006 -0.000029 0.377515 0.484039 -0.016349 -0.016349 11 H 0.000786 0.000006 0.377515 -0.016349 0.484039 -0.016349 12 H -0.000138 0.000006 0.377515 -0.016349 -0.016349 0.484039 13 C -0.001800 -0.001800 -0.032315 -0.001800 -0.001800 0.001672 14 H 0.000786 -0.000138 -0.001800 -0.000138 0.000786 0.000006 15 H 0.000006 0.000006 -0.001800 0.000786 -0.000138 0.000006 16 H -0.000138 0.000786 0.001672 0.000006 0.000006 -0.000029 17 P -0.021443 -0.021443 0.345374 -0.021443 -0.021443 -0.021443 13 14 15 16 17 1 C -0.032315 0.001672 -0.001800 -0.001800 0.345374 2 H 0.001672 -0.000029 0.000006 0.000006 -0.021443 3 H -0.001800 0.000006 -0.000138 0.000786 -0.021443 4 H -0.001800 0.000006 0.000786 -0.000138 -0.021443 5 C -0.032315 -0.001800 0.001672 -0.001800 0.345374 6 H 0.001672 0.000006 -0.000029 0.000006 -0.021443 7 H -0.001800 0.000786 0.000006 -0.000138 -0.021443 8 H -0.001800 -0.000138 0.000006 0.000786 -0.021443 9 C -0.032315 -0.001800 -0.001800 0.001672 0.345374 10 H -0.001800 -0.000138 0.000786 0.000006 -0.021443 11 H -0.001800 0.000786 -0.000138 0.000006 -0.021443 12 H 0.001672 0.000006 0.000006 -0.000029 -0.021443 13 C 5.135719 0.377515 0.377515 0.377515 0.345374 14 H 0.377515 0.484039 -0.016349 -0.016349 -0.021443 15 H 0.377515 -0.016349 0.484039 -0.016349 -0.021443 16 H 0.377515 -0.016349 -0.016349 0.484039 -0.021443 17 P 0.345374 -0.021443 -0.021443 -0.021443 13.150869 Mulliken charges: 1 1 C -0.510911 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510911 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.510911 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510911 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.724954 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068761 5 C 0.068761 9 C 0.068761 13 C 0.068761 17 P 0.724954 APT charges: 1 1 C -0.269977 2 H 0.068859 3 H 0.068859 4 H 0.068859 5 C -0.269977 6 H 0.068859 7 H 0.068859 8 H 0.068859 9 C -0.269977 10 H 0.068859 11 H 0.068859 12 H 0.068859 13 C -0.269977 14 H 0.068859 15 H 0.068859 16 H 0.068859 17 P 1.253601 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063400 5 C -0.063400 9 C -0.063400 13 C -0.063400 17 P 1.253601 Electronic spatial extent (au): = 602.8919 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= -31.2660 YY= -31.2660 ZZ= -31.2660 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= 1.9767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.7687 YYYY= -246.7687 ZZZZ= -246.7687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3770 XXZZ= -74.3770 YYZZ= -74.3770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627297789770D+02 E-N=-1.693677951202D+03 KE= 4.978566461817D+02 Symmetry A KE= 2.853339753725D+02 Symmetry B1 KE= 7.084089026972D+01 Symmetry B2 KE= 7.084089026972D+01 Symmetry B3 KE= 7.084089026972D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342785 106.043701 2 (T2)--O -10.376091 15.881631 3 (T2)--O -10.376091 15.881631 4 (T2)--O -10.376091 15.881631 5 (A1)--O -10.376086 15.882437 6 (A1)--O -6.808227 15.682422 7 (T2)--O -4.969768 14.704835 8 (T2)--O -4.969768 14.704835 9 (T2)--O -4.969768 14.704835 10 (A1)--O -0.992893 1.499645 11 (T2)--O -0.890907 1.374325 12 (T2)--O -0.890907 1.374325 13 (T2)--O -0.890907 1.374325 14 (A1)--O -0.732984 1.627506 15 (T2)--O -0.633825 1.029823 16 (T2)--O -0.633825 1.029823 17 (T2)--O -0.633825 1.029823 18 (E)--O -0.602309 0.965638 19 (E)--O -0.602309 0.965638 20 (T1)--O -0.578777 1.048197 21 (T1)--O -0.578777 1.048197 22 (T1)--O -0.578777 1.048197 23 (T2)--O -0.539313 1.381633 24 (T2)--O -0.539313 1.381633 25 (T2)--O -0.539313 1.381633 26 (T2)--V -0.109961 1.503780 27 (T2)--V -0.109961 1.503780 28 (T2)--V -0.109961 1.503780 29 (A1)--V -0.101576 0.892771 30 (A1)--V -0.050693 2.727096 31 (E)--V -0.041307 0.829458 32 (E)--V -0.041307 0.829458 33 (T2)--V -0.038278 0.862947 34 (T2)--V -0.038278 0.862947 35 (T2)--V -0.038278 0.862947 36 (T2)--V 0.006405 1.143812 37 (T2)--V 0.006405 1.143812 38 (T2)--V 0.006405 1.143812 39 (T1)--V 0.025576 1.012276 40 (T1)--V 0.025576 1.012276 41 (T1)--V 0.025576 1.012276 42 (T2)--V 0.197267 1.951835 43 (T2)--V 0.197267 1.951835 44 (T2)--V 0.197267 1.951835 45 (E)--V 0.247651 1.735097 46 (E)--V 0.247651 1.735097 47 (A1)--V 0.296715 1.650446 48 (T2)--V 0.435784 1.925155 49 (T2)--V 0.435784 1.925155 50 (T2)--V 0.435784 1.925155 51 (T2)--V 0.467326 1.878636 52 (T2)--V 0.467326 1.878636 53 (T2)--V 0.467326 1.878636 54 (A1)--V 0.474104 1.859964 55 (E)--V 0.569584 1.890775 56 (E)--V 0.569584 1.890775 57 (T1)--V 0.577026 1.779675 58 (T1)--V 0.577026 1.779675 59 (T1)--V 0.577026 1.779675 60 (T2)--V 0.685459 2.264852 61 (T2)--V 0.685459 2.264852 62 (T2)--V 0.685459 2.264852 63 (T1)--V 0.697318 2.477397 64 (T1)--V 0.697318 2.477397 65 (T1)--V 0.697318 2.477397 66 (A1)--V 0.711016 2.552173 67 (T2)--V 0.716430 2.658266 68 (T2)--V 0.716430 2.658266 69 (T2)--V 0.716430 2.658266 70 (E)--V 0.741154 2.422423 71 (E)--V 0.741154 2.422423 72 (T2)--V 0.816313 2.753607 73 (T2)--V 0.816313 2.753607 74 (T2)--V 0.816313 2.753607 75 (T2)--V 1.095841 2.254911 76 (T2)--V 1.095841 2.254911 77 (T2)--V 1.095841 2.254911 78 (T1)--V 1.228269 2.454659 79 (T1)--V 1.228269 2.454659 80 (T1)--V 1.228269 2.454659 81 (A1)--V 1.238280 2.314535 82 (E)--V 1.307380 2.554270 83 (E)--V 1.307380 2.554270 84 (T2)--V 1.505951 2.729660 85 (T2)--V 1.505951 2.729660 86 (T2)--V 1.505951 2.729660 87 (A1)--V 1.751415 3.728478 88 (T1)--V 1.852275 2.841562 89 (T1)--V 1.852275 2.841562 90 (T1)--V 1.852275 2.841562 91 (A2)--V 1.853259 2.835608 92 (E)--V 1.874344 3.113394 93 (E)--V 1.874344 3.113394 94 (T2)--V 1.880021 3.197019 95 (T2)--V 1.880021 3.197019 96 (T2)--V 1.880021 3.197019 97 (T1)--V 1.932696 3.277243 98 (T1)--V 1.932696 3.277243 99 (T1)--V 1.932696 3.277243 100 (T2)--V 1.965696 3.592549 101 (T2)--V 1.965696 3.592549 102 (T2)--V 1.965696 3.592549 103 (T1)--V 2.146878 3.208742 104 (T1)--V 2.146878 3.208742 105 (T1)--V 2.146878 3.208742 106 (T2)--V 2.191306 3.328258 107 (T2)--V 2.191306 3.328258 108 (T2)--V 2.191306 3.328258 109 (E)--V 2.194275 3.379593 110 (E)--V 2.194275 3.379593 111 (A1)--V 2.419632 3.507301 112 (T2)--V 2.475044 3.540463 113 (T2)--V 2.475044 3.540463 114 (T2)--V 2.475044 3.540463 115 (E)--V 2.611373 3.784025 116 (E)--V 2.611373 3.784025 117 (T1)--V 2.653683 3.780618 118 (T1)--V 2.653683 3.780618 119 (T1)--V 2.653683 3.780618 120 (T2)--V 2.673937 3.825528 121 (T2)--V 2.673937 3.825528 122 (T2)--V 2.673937 3.825528 123 (A1)--V 2.958378 5.190541 124 (T2)--V 3.006615 4.925858 125 (T2)--V 3.006615 4.925858 126 (T2)--V 3.006615 4.925858 127 (T2)--V 3.224583 5.073323 128 (T2)--V 3.224583 5.073323 129 (T2)--V 3.224583 5.073323 130 (E)--V 3.243395 5.076233 131 (E)--V 3.243395 5.076233 132 (T1)--V 3.251527 5.055283 133 (T1)--V 3.251527 5.055283 134 (T1)--V 3.251527 5.055283 135 (A1)--V 3.349834 10.517747 136 (A1)--V 4.262535 9.986637 137 (T2)--V 4.273553 10.005473 138 (T2)--V 4.273553 10.005473 139 (T2)--V 4.273553 10.005473 Total kinetic energy from orbitals= 4.978566461817D+02 Exact polarizability: 60.503 0.000 60.503 0.000 0.000 60.503 Approx polarizability: 83.268 0.000 83.268 0.000 0.000 83.268 ******************************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: Title Card Required 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 -10.25521 2 C 1 S Val( 2S) 1.20594 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00837 4 C 1 S Ryd( 4S) 0.00001 4.10834 5 C 1 px Val( 2p) 1.28210 -0.31710 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28210 -0.31710 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28210 -0.31710 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23946 12 C 1 dxz Ryd( 3d) 0.00094 2.23946 13 C 1 dyz Ryd( 3d) 0.00094 2.23946 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75468 15 C 1 dz2 Ryd( 3d) 0.00010 1.75468 16 H 2 S Val( 1S) 0.70111 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00014 2.35318 19 H 2 py Ryd( 2p) 0.00017 2.37138 20 H 2 pz Ryd( 2p) 0.00017 2.37138 21 H 3 S Val( 1S) 0.70111 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00017 2.37138 24 H 3 py Ryd( 2p) 0.00014 2.35318 25 H 3 pz Ryd( 2p) 0.00017 2.37138 26 H 4 S Val( 1S) 0.70111 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00017 2.37138 29 H 4 py Ryd( 2p) 0.00017 2.37138 30 H 4 pz Ryd( 2p) 0.00014 2.35318 31 C 5 S Cor( 1S) 1.99942 -10.25521 32 C 5 S Val( 2S) 1.20594 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00837 34 C 5 S Ryd( 4S) 0.00001 4.10834 35 C 5 px Val( 2p) 1.28210 -0.31710 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28210 -0.31710 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28210 -0.31710 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23946 42 C 5 dxz Ryd( 3d) 0.00094 2.23946 43 C 5 dyz Ryd( 3d) 0.00094 2.23946 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75468 45 C 5 dz2 Ryd( 3d) 0.00010 1.75468 46 H 6 S Val( 1S) 0.70111 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00017 2.37138 49 H 6 py Ryd( 2p) 0.00014 2.35318 50 H 6 pz Ryd( 2p) 0.00017 2.37138 51 H 7 S Val( 1S) 0.70111 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49632 53 H 7 px Ryd( 2p) 0.00017 2.37138 54 H 7 py Ryd( 2p) 0.00017 2.37138 55 H 7 pz Ryd( 2p) 0.00014 2.35318 56 H 8 S Val( 1S) 0.70111 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49632 58 H 8 px Ryd( 2p) 0.00014 2.35318 59 H 8 py Ryd( 2p) 0.00017 2.37138 60 H 8 pz Ryd( 2p) 0.00017 2.37138 61 C 9 S Cor( 1S) 1.99942 -10.25521 62 C 9 S Val( 2S) 1.20594 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00837 64 C 9 S Ryd( 4S) 0.00001 4.10834 65 C 9 px Val( 2p) 1.28210 -0.31710 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28210 -0.31710 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28210 -0.31710 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23946 72 C 9 dxz Ryd( 3d) 0.00094 2.23946 73 C 9 dyz Ryd( 3d) 0.00094 2.23946 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75468 75 C 9 dz2 Ryd( 3d) 0.00010 1.75468 76 H 10 S Val( 1S) 0.70111 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49632 78 H 10 px Ryd( 2p) 0.00014 2.35318 79 H 10 py Ryd( 2p) 0.00017 2.37138 80 H 10 pz Ryd( 2p) 0.00017 2.37138 81 H 11 S Val( 1S) 0.70111 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49632 83 H 11 px Ryd( 2p) 0.00017 2.37138 84 H 11 py Ryd( 2p) 0.00014 2.35318 85 H 11 pz Ryd( 2p) 0.00017 2.37138 86 H 12 S Val( 1S) 0.70111 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49632 88 H 12 px Ryd( 2p) 0.00017 2.37138 89 H 12 py Ryd( 2p) 0.00017 2.37138 90 H 12 pz Ryd( 2p) 0.00014 2.35318 91 C 13 S Cor( 1S) 1.99942 -10.25521 92 C 13 S Val( 2S) 1.20594 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00837 94 C 13 S Ryd( 4S) 0.00001 4.10834 95 C 13 px Val( 2p) 1.28210 -0.31710 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28210 -0.31710 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28210 -0.31710 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23946 102 C 13 dxz Ryd( 3d) 0.00094 2.23946 103 C 13 dyz Ryd( 3d) 0.00094 2.23946 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75468 105 C 13 dz2 Ryd( 3d) 0.00010 1.75468 106 H 14 S Val( 1S) 0.70111 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49632 108 H 14 px Ryd( 2p) 0.00014 2.35318 109 H 14 py Ryd( 2p) 0.00017 2.37138 110 H 14 pz Ryd( 2p) 0.00017 2.37138 111 H 15 S Val( 1S) 0.70111 -0.07626 112 H 15 S Ryd( 2S) 0.00056 0.49632 113 H 15 px Ryd( 2p) 0.00017 2.37138 114 H 15 py Ryd( 2p) 0.00014 2.35318 115 H 15 pz Ryd( 2p) 0.00017 2.37138 116 H 16 S Val( 1S) 0.70111 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49632 118 H 16 px Ryd( 2p) 0.00017 2.37138 119 H 16 py Ryd( 2p) 0.00017 2.37138 120 H 16 pz Ryd( 2p) 0.00014 2.35318 121 P 17 S Cor( 1S) 2.00000 -76.49113 122 P 17 S Cor( 2S) 1.99865 -7.46675 123 P 17 S Val( 3S) 1.03634 -0.56855 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25287 126 P 17 px Cor( 2p) 1.99983 -4.96013 127 P 17 px Val( 3p) 0.75034 -0.24730 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96013 130 P 17 py Val( 3p) 0.75034 -0.24730 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96013 133 P 17 pz Val( 3p) 0.75034 -0.24730 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01134 0.87862 136 P 17 dxz Ryd( 3d) 0.01134 0.87862 137 P 17 dyz Ryd( 3d) 0.01134 0.87862 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65146 139 P 17 dz2 Ryd( 3d) 0.00449 0.65146 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 -1.06048 1.99942 5.05224 0.00883 7.06048 H 2 0.29784 0.00000 0.70111 0.00104 0.70216 H 3 0.29784 0.00000 0.70111 0.00104 0.70216 H 4 0.29784 0.00000 0.70111 0.00104 0.70216 C 5 -1.06048 1.99942 5.05224 0.00883 7.06048 H 6 0.29784 0.00000 0.70111 0.00104 0.70216 H 7 0.29784 0.00000 0.70111 0.00104 0.70216 H 8 0.29784 0.00000 0.70111 0.00104 0.70216 C 9 -1.06048 1.99942 5.05224 0.00883 7.06048 H 10 0.29784 0.00000 0.70111 0.00104 0.70216 H 11 0.29784 0.00000 0.70111 0.00104 0.70216 H 12 0.29784 0.00000 0.70111 0.00104 0.70216 C 13 -1.06048 1.99942 5.05224 0.00883 7.06048 H 14 0.29784 0.00000 0.70111 0.00104 0.70216 H 15 0.29784 0.00000 0.70111 0.00104 0.70216 H 16 0.29784 0.00000 0.70111 0.00104 0.70216 P 17 1.66780 9.99813 3.28736 0.04671 13.33220 ======================================================================= * Total * 1.00000 17.99581 31.90964 0.09456 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90964 ( 99.7176% of 32) Natural Minimal Basis 49.90544 ( 99.8109% of 50) Natural Rydberg Basis 0.09456 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72305 0.27695 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72725 ( 99.148% of 32) ================== ============================ Total Lewis 49.72305 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22659 ( 0.453% of 50) Rydberg non-Lewis 0.05036 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27695 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0145 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98383) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4991 0.0145 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98383) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4991 0.0145 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98032) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98383) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4991 -0.0145 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98383) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4991 0.0145 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98383) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0145 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98032) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98383) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0145 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98383) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4991 0.0145 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98383) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4991 -0.0145 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98032) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98383) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0145 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 14. (1.98383) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0145 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98383) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0145 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98032) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.17%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0563 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0963 0.0963 0.0963 0.0000 0.0000 27. (0.00095) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0030 0.1782 -0.1752 0.1431 0.0021 28. (0.00095) RY*( 3) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1047 0.0021 -0.1431 29. (0.00016) RY*( 4) C 1 s( 23.37%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2579 0.2579 0.2579 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.74%)p 1.18( 6.74%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d51.08( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.92%)d51.04( 98.08%) 36. (0.00059) RY*( 1) H 2 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1672 -0.0990 -0.0990 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.84( 95.42%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.1672 -0.0990 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.84( 95.42%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 -0.0990 -0.1672 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.84( 95.42%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.17%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0563 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0963 -0.0963 -0.0963 0.0000 0.0000 49. (0.00095) RY*( 2) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0030 0.1782 -0.1752 -0.1431 -0.0021 50. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 0.1047 0.0021 -0.1431 51. (0.00016) RY*( 4) C 5 s( 23.37%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2579 -0.2579 -0.2579 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.74%)p 1.18( 6.74%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d51.08( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.92%)d51.04( 98.08%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.1672 -0.0990 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.84( 95.42%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 0.0990 -0.1672 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.84( 95.42%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1672 0.0990 -0.0990 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.84( 95.42%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.17%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0563 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0963 0.0963 -0.0963 0.0000 0.0000 71. (0.00095) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0030 0.1782 0.1752 0.1431 0.0021 72. (0.00095) RY*( 3) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1047 -0.0021 0.1431 73. (0.00016) RY*( 4) C 9 s( 23.37%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2579 0.2579 -0.2579 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.74%)p 1.18( 6.74%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d51.08( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.92%)d51.04( 98.08%) 80. (0.00059) RY*( 1) H 10 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1672 -0.0990 0.0990 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.84( 95.42%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.1672 0.0990 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.84( 95.42%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.0990 -0.0990 0.1672 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.84( 95.42%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.17%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0563 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0963 -0.0963 0.0963 0.0000 0.0000 93. (0.00095) RY*( 2) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0030 0.1782 0.1752 -0.1431 -0.0021 94. (0.00095) RY*( 3) C 13 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1431 95. (0.00016) RY*( 4) C 13 s( 23.37%)p 2.42( 56.67%)d 0.85( 19.96%) 0.0000 0.0306 0.4801 0.0479 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2579 -0.2579 0.2579 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.74%)p 1.18( 6.74%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d51.08( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.92%)d51.04( 98.08%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1672 0.0990 0.0990 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.84( 95.42%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.1672 0.0990 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.84( 95.42%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.0990 0.0990 0.1672 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.84( 95.42%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00547) RY*( 1) P 17 s( 0.00%)p 1.00( 2.59%)d37.59( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00547) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.59( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00547) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.59( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1206 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1206 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1206 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0145 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4991 -0.0145 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00440) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4991 -0.0145 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4991 0.0145 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -0.0145 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0145 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0145 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4991 -0.0145 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4991 0.0145 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0145 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0145 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4991 0.0145 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 225.5 126.0 226.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98383 -0.69148 139(v) 2. BD ( 1) C 1 - H 3 1.98383 -0.69148 135(v) 3. BD ( 1) C 1 - H 4 1.98383 -0.69148 131(v) 4. BD ( 1) C 1 - P 17 1.98032 -0.78634 131(g),135(g),139(g),129(v) 133(v),136(v) 5. BD ( 1) C 5 - H 6 1.98383 -0.69148 139(v) 6. BD ( 1) C 5 - H 7 1.98383 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98383 -0.69148 135(v) 8. BD ( 1) C 5 - P 17 1.98032 -0.78634 127(g),135(g),139(g),126(v) 132(v),137(v) 9. BD ( 1) C 9 - H 10 1.98383 -0.69148 131(v) 10. BD ( 1) C 9 - H 11 1.98383 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98383 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98032 -0.78634 127(g),131(g),139(g),125(v) 130(v),138(v) 13. BD ( 1) C 13 - H 14 1.98383 -0.69148 127(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69148 131(v) 15. BD ( 1) C 13 - H 16 1.98383 -0.69148 135(v) 16. BD ( 1) C 13 - P 17 1.98032 -0.78634 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25519 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25519 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25519 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25519 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49112 22. CR ( 2) P 17 1.99865 -7.46651 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96014 24. CR ( 4) P 17 1.99983 -4.96014 25. CR ( 5) P 17 1.99983 -4.96014 26. RY*( 1) C 1 0.00114 0.96596 27. RY*( 2) C 1 0.00095 0.65356 28. RY*( 3) C 1 0.00095 0.65356 29. RY*( 4) C 1 0.00016 0.83813 30. RY*( 5) C 1 0.00001 4.05547 31. RY*( 6) C 1 0.00001 2.03319 32. RY*( 7) C 1 0.00001 2.04866 33. RY*( 8) C 1 0.00001 2.05985 34. RY*( 9) C 1 0.00001 1.74792 35. RY*( 10) C 1 0.00001 1.74788 36. RY*( 1) H 2 0.00059 0.56875 37. RY*( 2) H 2 0.00007 2.06270 38. RY*( 3) H 2 0.00005 2.14043 39. RY*( 4) H 2 0.00000 2.81567 40. RY*( 1) H 3 0.00059 0.56875 41. RY*( 2) H 3 0.00007 2.06270 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81567 44. RY*( 1) H 4 0.00059 0.56875 45. RY*( 2) H 4 0.00007 2.06270 46. RY*( 3) H 4 0.00005 2.14043 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96596 49. RY*( 2) C 5 0.00095 0.65356 50. RY*( 3) C 5 0.00095 0.65356 51. RY*( 4) C 5 0.00016 0.83813 52. RY*( 5) C 5 0.00001 4.05547 53. RY*( 6) C 5 0.00001 2.03319 54. RY*( 7) C 5 0.00001 2.04866 55. RY*( 8) C 5 0.00001 2.05985 56. RY*( 9) C 5 0.00001 1.74792 57. RY*( 10) C 5 0.00001 1.74788 58. RY*( 1) H 6 0.00059 0.56875 59. RY*( 2) H 6 0.00007 2.06270 60. RY*( 3) H 6 0.00005 2.14043 61. RY*( 4) H 6 0.00000 2.81567 62. RY*( 1) H 7 0.00059 0.56875 63. RY*( 2) H 7 0.00007 2.06270 64. RY*( 3) H 7 0.00005 2.14043 65. RY*( 4) H 7 0.00000 2.81567 66. RY*( 1) H 8 0.00059 0.56875 67. RY*( 2) H 8 0.00007 2.06270 68. RY*( 3) H 8 0.00005 2.14043 69. RY*( 4) H 8 0.00000 2.81567 70. RY*( 1) C 9 0.00114 0.96596 71. RY*( 2) C 9 0.00095 0.65356 72. RY*( 3) C 9 0.00095 0.65356 73. RY*( 4) C 9 0.00016 0.83813 74. RY*( 5) C 9 0.00001 4.05547 75. RY*( 6) C 9 0.00001 2.03319 76. RY*( 7) C 9 0.00001 2.04866 77. RY*( 8) C 9 0.00001 2.05985 78. RY*( 9) C 9 0.00001 1.74792 79. RY*( 10) C 9 0.00001 1.74788 80. RY*( 1) H 10 0.00059 0.56875 81. RY*( 2) H 10 0.00007 2.06270 82. RY*( 3) H 10 0.00005 2.14043 83. RY*( 4) H 10 0.00000 2.81567 84. RY*( 1) H 11 0.00059 0.56875 85. RY*( 2) H 11 0.00007 2.06270 86. RY*( 3) H 11 0.00005 2.14043 87. RY*( 4) H 11 0.00000 2.81567 88. RY*( 1) H 12 0.00059 0.56875 89. RY*( 2) H 12 0.00007 2.06270 90. RY*( 3) H 12 0.00005 2.14043 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) C 13 0.00114 0.96596 93. RY*( 2) C 13 0.00095 0.65356 94. RY*( 3) C 13 0.00095 0.65356 95. RY*( 4) C 13 0.00016 0.83813 96. RY*( 5) C 13 0.00001 4.05547 97. RY*( 6) C 13 0.00001 2.03319 98. RY*( 7) C 13 0.00001 2.04866 99. RY*( 8) C 13 0.00001 2.05985 100. RY*( 9) C 13 0.00001 1.74792 101. RY*( 10) C 13 0.00001 1.74788 102. RY*( 1) H 14 0.00059 0.56875 103. RY*( 2) H 14 0.00007 2.06270 104. RY*( 3) H 14 0.00005 2.14043 105. RY*( 4) H 14 0.00000 2.81567 106. RY*( 1) H 15 0.00059 0.56875 107. RY*( 2) H 15 0.00007 2.06270 108. RY*( 3) H 15 0.00005 2.14043 109. RY*( 4) H 15 0.00000 2.81567 110. RY*( 1) H 16 0.00059 0.56875 111. RY*( 2) H 16 0.00007 2.06270 112. RY*( 3) H 16 0.00005 2.14043 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00547 0.85529 115. RY*( 2) P 17 0.00547 0.85529 116. RY*( 3) P 17 0.00547 0.85529 117. RY*( 4) P 17 0.00449 0.65146 118. RY*( 5) P 17 0.00449 0.65146 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22986 121. RY*( 8) P 17 0.00048 0.22986 122. RY*( 9) P 17 0.00048 0.22986 123. RY*( 10) P 17 0.00000 3.25287 124. BD*( 1) C 1 - H 2 0.00440 0.27757 125. BD*( 1) C 1 - H 3 0.00440 0.27757 126. BD*( 1) C 1 - H 4 0.00440 0.27757 127. BD*( 1) C 1 - P 17 0.04345 0.03261 128. BD*( 1) C 5 - H 6 0.00440 0.27757 129. BD*( 1) C 5 - H 7 0.00440 0.27757 130. BD*( 1) C 5 - H 8 0.00440 0.27757 131. BD*( 1) C 5 - P 17 0.04345 0.03261 132. BD*( 1) C 9 - H 10 0.00440 0.27757 133. BD*( 1) C 9 - H 11 0.00440 0.27757 134. BD*( 1) C 9 - H 12 0.00440 0.27757 135. BD*( 1) C 9 - P 17 0.04345 0.03261 136. BD*( 1) C 13 - H 14 0.00440 0.27757 137. BD*( 1) C 13 - H 15 0.00440 0.27757 138. BD*( 1) C 13 - H 16 0.00440 0.27757 139. BD*( 1) C 13 - P 17 0.04345 0.03261 ------------------------------- Total Lewis 49.72305 ( 99.4461%) Valence non-Lewis 0.22659 ( 0.4532%) Rydberg non-Lewis 0.05036 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0023 -0.0020 -0.0014 23.0634 23.0634 23.0634 Low frequencies --- 160.4414 195.1775 195.1775 Diagonal vibrational polarizability: 3.5326136 3.5326136 3.5326136 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 -- 160.4414 195.1775 195.1775 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0153 0.0230 0.0230 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 -0.02 0.01 0.01 -0.01 -0.01 0.01 2 1 0.00 -0.20 0.20 -0.03 0.11 -0.10 -0.01 -0.28 0.28 3 1 0.20 0.00 -0.20 -0.12 0.02 0.12 0.26 -0.01 -0.26 4 1 -0.20 0.20 0.00 0.08 -0.08 0.01 -0.27 0.27 0.02 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 6 1 -0.20 0.00 -0.20 0.27 -0.02 0.27 0.08 0.01 0.08 7 1 0.20 -0.20 0.00 -0.25 0.25 -0.01 -0.12 0.12 -0.02 8 1 0.00 0.20 0.20 0.01 -0.28 -0.28 -0.03 -0.10 -0.11 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 10 1 0.00 -0.20 -0.20 -0.01 -0.28 -0.28 0.03 -0.10 -0.10 11 1 -0.20 0.00 0.20 -0.27 -0.02 0.27 -0.08 0.01 0.08 12 1 0.20 0.20 0.00 0.26 0.26 -0.01 0.12 0.11 -0.02 13 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.01 0.01 14 1 0.00 0.20 -0.20 0.03 0.10 -0.10 0.01 -0.28 0.28 15 1 0.20 0.00 0.20 0.12 0.02 0.11 -0.26 -0.01 -0.25 16 1 -0.20 -0.20 0.00 -0.08 -0.08 0.01 0.27 0.27 0.02 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 -- 195.1775 222.9793 222.9793 Red. masses -- 1.0255 2.3408 2.3408 Frc consts -- 0.0230 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.08 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.08 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.22 -0.15 0.15 -0.15 0.09 0.25 0.08 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.08 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.08 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.08 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 15 1 -0.21 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -0.08 16 1 0.21 0.22 -0.03 0.15 0.15 0.15 0.09 0.08 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.9077 270.9077 270.9077 Red. masses -- 2.4766 2.4766 2.4766 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7740 1.7740 1.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.04 -0.04 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.04 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.00 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.05 0.10 0.10 -0.14 0.03 0.03 0.00 -0.11 0.11 14 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 15 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.04 16 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.04 0.31 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 615.2150 757.0527 757.0527 Red. masses -- 3.9075 3.5821 3.5821 Frc consts -- 0.8714 1.2096 1.2096 IR Inten -- 0.0000 4.2536 4.2536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.01 0.07 0.07 0.19 0.18 0.18 2 1 -0.14 -0.14 -0.14 0.25 0.19 0.19 0.13 0.15 0.15 3 1 -0.14 -0.14 -0.14 0.03 -0.06 -0.08 0.19 0.21 0.22 4 1 -0.14 -0.14 -0.14 0.04 -0.07 -0.05 0.19 0.22 0.21 5 6 0.15 0.15 -0.15 0.07 0.13 -0.10 0.03 0.01 -0.08 6 1 0.14 0.14 -0.14 0.04 -0.04 0.03 0.18 0.18 -0.09 7 1 0.14 0.14 -0.14 0.14 0.03 -0.08 -0.11 -0.08 0.16 8 1 0.14 0.14 -0.14 0.27 0.19 -0.24 0.10 0.14 -0.02 9 6 0.15 -0.15 0.15 0.07 -0.11 0.13 0.02 -0.08 0.01 10 1 0.14 -0.14 0.14 0.27 -0.24 0.19 0.10 -0.02 0.14 11 1 0.14 -0.14 0.14 0.15 -0.09 0.04 -0.12 0.17 -0.09 12 1 0.14 -0.14 0.14 0.04 0.02 -0.04 0.18 -0.09 0.18 13 6 -0.15 0.15 0.15 0.13 -0.17 -0.17 -0.14 0.09 0.09 14 1 -0.14 0.14 0.14 0.28 -0.24 -0.24 0.07 -0.01 -0.01 15 1 -0.14 0.14 0.14 0.15 -0.10 -0.09 -0.12 0.20 0.22 16 1 -0.14 0.14 0.14 0.15 -0.08 -0.09 -0.12 0.21 0.19 17 15 0.00 0.00 0.00 -0.17 0.04 0.04 -0.06 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 757.0527 823.6491 823.6491 Red. masses -- 3.5821 1.1712 1.1712 Frc consts -- 1.2096 0.4681 0.4681 IR Inten -- 4.2536 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 -0.06 0.04 0.02 -0.02 -0.02 0.04 2 1 0.00 0.07 -0.07 0.32 0.19 0.23 0.11 0.14 0.01 3 1 0.16 0.18 0.09 -0.05 -0.22 -0.23 0.14 0.10 -0.01 4 1 -0.16 -0.10 -0.19 0.05 -0.18 -0.10 -0.14 -0.14 -0.22 5 6 0.18 0.14 -0.14 0.02 -0.04 -0.02 -0.06 0.02 -0.04 6 1 0.16 0.21 -0.23 0.14 0.22 -0.14 0.05 -0.10 0.18 7 1 0.17 0.23 -0.22 -0.14 0.01 0.10 -0.05 -0.23 0.22 8 1 0.03 0.07 -0.08 -0.11 -0.01 0.14 0.32 0.23 -0.19 9 6 -0.18 0.14 -0.14 -0.02 -0.04 -0.02 0.06 0.02 -0.04 10 1 -0.03 0.07 -0.07 0.11 -0.01 0.14 -0.32 0.23 -0.18 11 1 -0.16 0.21 -0.23 -0.14 0.22 -0.14 -0.05 -0.10 0.18 12 1 -0.17 0.23 -0.22 0.14 0.01 0.10 0.05 -0.23 0.22 13 6 0.00 -0.04 0.03 0.06 0.04 0.02 0.02 -0.02 0.04 14 1 0.00 0.06 -0.07 -0.32 0.18 0.23 -0.11 0.14 0.01 15 1 -0.16 0.18 0.09 0.05 -0.22 -0.23 -0.14 0.10 -0.01 16 1 0.16 -0.10 -0.19 -0.05 -0.18 -0.10 0.14 -0.14 -0.22 17 15 0.00 -0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6491 973.4058 973.4058 Red. masses -- 1.1712 1.2989 1.2989 Frc consts -- 0.4681 0.7252 0.7252 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.12 0.01 0.13 0.18 4 1 0.21 0.11 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.11 0.22 0.23 -0.12 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.10 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.12 -0.01 0.13 -0.18 12 1 0.21 -0.11 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.00 0.11 -0.10 0.00 0.10 -0.10 -0.26 0.19 0.19 15 1 -0.21 0.24 0.11 -0.22 0.23 0.12 0.01 -0.13 -0.18 16 1 0.21 -0.11 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 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 -- 1013.3884 1013.3884 1013.3885 Red. masses -- 1.5943 1.5943 1.5943 Frc consts -- 0.9647 0.9647 0.9647 IR Inten -- 77.7801 77.7801 77.7801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.03 -0.02 -0.02 0.04 0.04 2 1 0.02 0.16 -0.13 -0.25 -0.17 -0.19 0.18 0.14 0.14 3 1 0.26 0.25 0.11 0.03 0.18 0.23 0.03 -0.04 -0.09 4 1 -0.27 -0.14 -0.28 -0.02 0.21 0.13 0.03 -0.09 -0.05 5 6 0.02 -0.04 0.04 0.08 -0.03 0.02 0.01 0.07 0.07 6 1 -0.03 0.05 -0.09 0.03 0.18 -0.23 -0.26 -0.25 0.10 7 1 -0.03 0.09 -0.05 -0.02 0.20 -0.12 0.27 0.15 -0.28 8 1 -0.19 -0.14 0.14 -0.25 -0.17 0.19 -0.02 -0.16 -0.12 9 6 -0.04 -0.04 0.04 0.08 0.01 -0.03 0.01 0.07 0.07 10 1 0.23 -0.17 0.17 -0.21 0.17 -0.14 -0.02 -0.12 -0.16 11 1 0.03 0.07 -0.13 -0.01 -0.11 0.18 0.27 -0.28 0.14 12 1 0.03 0.13 -0.07 0.04 -0.21 0.17 -0.26 0.11 -0.25 13 6 -0.01 -0.07 0.07 0.08 0.01 0.02 0.04 0.04 0.04 14 1 0.02 0.13 -0.15 -0.21 0.16 0.14 -0.23 0.17 0.17 15 1 -0.27 0.28 0.14 -0.01 -0.12 -0.18 -0.03 -0.07 -0.13 16 1 0.26 -0.11 -0.25 0.04 -0.21 -0.16 -0.03 -0.13 -0.07 17 15 0.01 0.07 -0.07 -0.09 0.01 0.00 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9725 1361.9725 1361.9725 Red. masses -- 1.2058 1.2058 1.2058 Frc consts -- 1.3178 1.3178 1.3178 IR Inten -- 21.1695 21.1695 21.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.05 0.00 0.00 0.00 -0.05 -0.04 -0.04 2 1 -0.33 -0.14 -0.14 0.00 -0.02 0.02 0.27 0.12 0.12 3 1 -0.13 -0.32 -0.15 -0.01 0.01 0.01 0.13 0.27 0.10 4 1 -0.13 -0.15 -0.32 0.01 -0.01 0.00 0.13 0.10 0.27 5 6 0.00 0.00 0.01 0.05 0.06 -0.06 -0.04 -0.04 0.04 6 1 0.00 0.02 -0.01 -0.14 -0.34 0.16 0.12 0.25 -0.09 7 1 0.02 0.00 -0.01 -0.14 -0.16 0.34 0.12 0.09 -0.25 8 1 0.02 -0.01 -0.03 -0.34 -0.15 0.15 0.24 0.11 -0.11 9 6 0.00 0.01 0.00 -0.05 0.06 -0.06 -0.04 0.04 -0.04 10 1 0.02 -0.03 -0.01 0.35 -0.15 0.15 0.24 -0.10 0.11 11 1 0.02 -0.01 0.00 0.14 -0.35 0.16 0.11 -0.24 0.09 12 1 0.00 -0.01 0.02 0.14 -0.16 0.35 0.12 -0.09 0.24 13 6 -0.06 0.06 0.06 0.00 0.00 0.00 -0.04 0.03 0.03 14 1 0.36 -0.16 -0.16 0.00 -0.02 0.02 0.21 -0.10 -0.10 15 1 0.15 -0.36 -0.16 0.01 0.00 0.01 0.11 -0.22 -0.08 16 1 0.15 -0.16 -0.36 -0.01 -0.01 -0.01 0.11 -0.08 -0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.1233 1454.2125 1454.2125 Red. masses -- 1.1847 1.0489 1.0489 Frc consts -- 1.3469 1.3069 1.3069 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 -0.03 0.00 0.02 0.02 -0.02 0.01 2 1 0.24 0.11 0.11 -0.17 0.03 -0.16 0.10 0.19 -0.11 3 1 0.11 0.24 0.11 0.29 0.03 -0.27 -0.12 -0.14 0.01 4 1 0.11 0.11 0.24 0.24 -0.13 0.14 -0.20 0.23 0.03 5 6 0.04 0.04 -0.04 -0.02 -0.01 -0.02 -0.03 0.02 -0.01 6 1 -0.11 -0.24 0.11 0.21 -0.04 0.23 0.24 0.14 0.13 7 1 -0.11 -0.11 0.24 0.11 -0.01 -0.14 0.29 -0.27 -0.03 8 1 -0.24 -0.11 0.11 -0.10 0.12 0.20 -0.17 -0.16 -0.03 9 6 0.04 -0.04 0.04 0.02 0.00 -0.02 0.03 0.02 -0.01 10 1 -0.24 0.11 -0.11 0.10 0.11 0.19 0.17 -0.16 -0.03 11 1 -0.11 0.24 -0.11 -0.20 -0.03 0.23 -0.24 0.14 0.14 12 1 -0.11 0.11 -0.24 -0.12 -0.01 -0.14 -0.29 -0.26 -0.04 13 6 -0.04 0.04 0.04 0.03 0.01 0.02 -0.02 -0.02 0.01 14 1 0.24 -0.11 -0.11 0.17 0.03 -0.16 -0.10 0.20 -0.12 15 1 0.11 -0.24 -0.11 -0.29 0.04 -0.26 0.11 -0.14 0.01 16 1 0.11 -0.11 -0.24 -0.24 -0.14 0.14 0.20 0.23 0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2125 1461.6866 1461.6866 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.02 -0.01 -0.01 2 1 0.00 0.26 -0.25 0.00 0.25 -0.26 0.17 0.07 0.07 3 1 0.07 -0.14 -0.18 0.07 -0.14 -0.18 -0.25 -0.08 0.19 4 1 -0.08 0.19 0.14 -0.07 0.18 0.14 -0.25 0.19 -0.08 5 6 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.01 -0.01 6 1 0.07 -0.14 0.18 -0.07 0.14 -0.18 0.25 0.08 0.19 7 1 -0.07 0.18 -0.14 0.07 -0.18 0.14 0.25 -0.19 -0.08 8 1 0.00 0.25 0.25 0.00 -0.25 -0.26 -0.17 -0.07 0.07 9 6 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 0.00 -0.26 -0.26 0.00 0.25 0.26 -0.17 0.07 -0.07 11 1 0.08 0.14 -0.18 -0.07 -0.14 0.18 0.25 -0.08 -0.19 12 1 -0.08 -0.18 0.14 0.07 0.18 -0.14 0.25 0.19 0.08 13 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.02 0.01 0.01 14 1 0.00 -0.25 0.26 0.00 -0.25 0.26 0.17 -0.07 -0.07 15 1 0.08 0.14 0.19 0.07 0.14 0.18 -0.25 0.08 -0.19 16 1 -0.07 -0.18 -0.14 -0.07 -0.18 -0.14 -0.25 -0.19 0.08 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 -- 1481.1813 1481.1813 1481.1813 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5176 25.5176 25.5176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 0.00 0.02 -0.01 -0.01 2 1 0.01 -0.30 0.31 0.12 0.06 0.04 0.18 0.08 0.06 3 1 -0.09 0.18 0.24 -0.20 -0.08 0.13 -0.24 -0.08 0.17 4 1 0.07 -0.22 -0.19 -0.20 0.14 -0.07 -0.24 0.19 -0.07 5 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.18 0.07 0.12 0.06 -0.19 0.21 -0.26 -0.07 -0.20 7 1 0.17 -0.11 -0.08 -0.10 0.24 -0.18 -0.25 0.18 0.09 8 1 -0.10 -0.03 0.05 0.01 0.31 0.30 0.19 0.06 -0.09 9 6 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.01 -0.01 10 1 0.11 -0.04 0.05 0.01 0.30 0.31 0.18 -0.09 0.06 11 1 -0.19 0.07 0.13 -0.09 -0.18 0.24 -0.24 0.08 0.17 12 1 -0.19 -0.12 -0.08 0.07 0.22 -0.19 -0.25 -0.20 -0.06 13 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 14 1 0.00 -0.31 0.31 -0.10 0.05 0.03 0.19 -0.07 -0.09 15 1 0.08 0.18 0.23 0.17 -0.08 0.11 -0.26 0.08 -0.20 16 1 -0.08 -0.23 -0.18 0.17 0.12 -0.07 -0.26 -0.19 0.09 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.6462 3063.6462 3063.6462 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7130 5.7130 5.7130 IR Inten -- 4.8900 4.8900 4.8900 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 0.16 0.16 0.25 -0.24 -0.24 0.00 0.00 0.00 3 1 0.15 -0.15 0.15 -0.24 0.25 -0.24 0.00 0.00 0.00 4 1 0.15 0.15 -0.15 -0.24 -0.24 0.25 -0.01 -0.01 0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 0.17 -0.17 -0.16 -0.01 0.01 0.01 0.23 -0.24 -0.23 7 1 0.17 0.17 0.17 -0.01 -0.01 -0.01 0.23 0.23 0.24 8 1 -0.17 0.17 -0.17 0.01 -0.01 0.01 -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 0.01 0.01 -0.01 0.24 0.23 -0.23 11 1 0.16 0.17 0.16 0.00 0.00 0.00 -0.24 -0.24 -0.24 12 1 0.16 -0.16 -0.17 -0.01 0.01 0.01 -0.24 0.24 0.24 13 6 -0.01 0.02 0.02 -0.02 0.02 0.02 0.00 0.00 0.00 14 1 -0.18 -0.18 -0.18 -0.23 -0.22 -0.22 0.00 0.00 0.00 15 1 0.18 0.18 -0.18 0.23 0.23 -0.23 0.00 0.00 0.00 16 1 0.18 -0.18 0.18 0.23 -0.23 0.23 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.7720 3156.9937 3156.9937 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7221 6.4934 6.4934 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 -0.17 0.17 0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 0.17 -0.17 0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 0.17 0.17 -0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 -0.17 0.17 0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 0.17 -0.17 0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.17 0.17 -0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 -0.17 -0.17 -0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 -0.17 0.17 0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 -0.17 -0.17 0.00 0.01 -0.01 0.23 0.24 0.24 15 1 0.17 0.17 -0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 16 1 0.17 -0.17 0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.4938 3157.4938 3157.4938 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4835 6.4835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.01 0.02 -0.03 0.00 -0.03 0.03 2 1 -0.28 0.28 0.28 -0.06 0.07 0.06 0.00 0.00 0.01 3 1 -0.17 0.17 -0.18 0.11 -0.11 0.11 -0.21 0.20 -0.20 4 1 -0.10 -0.12 0.11 -0.17 -0.17 0.17 0.21 0.20 -0.20 5 6 -0.01 0.03 0.02 0.05 -0.02 0.03 0.00 -0.03 -0.03 6 1 0.17 -0.17 -0.17 -0.10 0.11 0.12 -0.21 0.20 0.20 7 1 -0.11 -0.11 -0.11 -0.17 -0.18 -0.17 0.21 0.20 0.20 8 1 0.06 -0.06 0.07 -0.28 0.28 -0.28 0.00 -0.01 0.00 9 6 0.01 0.03 0.02 -0.05 -0.02 0.03 0.00 0.03 0.03 10 1 -0.06 -0.06 0.07 0.28 0.28 -0.28 0.00 0.00 0.01 11 1 -0.17 -0.17 -0.17 0.10 0.11 0.12 -0.21 -0.20 -0.20 12 1 0.11 -0.11 -0.11 0.17 -0.18 -0.17 0.21 -0.20 -0.20 13 6 -0.05 -0.03 -0.02 -0.01 0.02 -0.03 0.00 0.03 -0.03 14 1 0.28 0.28 0.28 0.06 0.07 0.06 0.00 0.01 0.00 15 1 0.17 0.17 -0.18 -0.11 -0.11 0.11 -0.21 -0.20 0.20 16 1 0.10 -0.12 0.11 0.17 -0.17 0.17 0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.4683 3159.4683 3159.4683 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4964 6.4964 6.4964 IR Inten -- 3.7198 3.7198 3.7198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 -0.03 0.00 0.03 -0.04 0.02 0.02 2 1 -0.04 0.04 0.05 0.17 -0.17 -0.17 0.23 -0.23 -0.23 3 1 -0.26 0.25 -0.26 0.00 -0.01 0.01 0.12 -0.12 0.13 4 1 0.22 0.22 -0.21 0.15 0.15 -0.15 0.11 0.12 -0.11 5 6 0.03 -0.02 0.00 0.01 0.04 0.04 -0.04 0.02 -0.02 6 1 -0.14 0.14 0.15 0.23 -0.22 -0.22 0.11 -0.11 -0.12 7 1 0.00 -0.01 0.00 -0.26 -0.26 -0.25 0.12 0.13 0.12 8 1 -0.15 0.16 -0.16 -0.04 0.05 -0.04 0.23 -0.24 0.24 9 6 -0.03 -0.03 0.00 -0.01 0.03 0.04 -0.04 -0.02 0.02 10 1 0.16 0.17 -0.17 0.05 0.06 -0.05 0.22 0.23 -0.23 11 1 0.15 0.15 0.15 -0.22 -0.21 -0.21 0.12 0.12 0.13 12 1 0.00 -0.01 -0.01 0.27 -0.26 -0.26 0.11 -0.12 -0.11 13 6 -0.01 -0.04 0.03 0.02 0.00 0.02 -0.04 -0.02 -0.02 14 1 0.05 0.05 0.06 -0.15 -0.16 -0.16 0.23 0.24 0.24 15 1 0.27 0.26 -0.26 0.00 0.00 0.01 0.11 0.11 -0.12 16 1 -0.22 0.21 -0.21 -0.14 0.15 -0.14 0.12 -0.13 0.13 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 -- 545.16431 545.16431 545.16431 X 0.89259 -0.02376 0.45025 Y -0.37740 -0.58577 0.71725 Z -0.24670 0.81013 0.53182 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15888 0.15888 0.15888 Rotational constants (GHZ): 3.31045 3.31045 3.31045 Zero-point vibrational energy 401198.4 (Joules/Mol) 95.88872 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.84 280.82 280.82 280.82 320.82 (Kelvin) 320.82 389.78 389.78 389.78 885.16 1089.23 1089.23 1089.23 1185.05 1185.05 1185.05 1400.51 1400.51 1458.04 1458.04 1458.04 1959.57 1959.57 1959.57 1998.64 2092.28 2092.28 2092.28 2103.04 2103.04 2131.09 2131.09 2131.09 4407.90 4407.90 4407.90 4410.96 4542.20 4542.20 4542.92 4542.92 4542.92 4545.76 4545.76 4545.76 Zero-point correction= 0.152808 (Hartree/Particle) Thermal correction to Energy= 0.161304 Thermal correction to Enthalpy= 0.162248 Thermal correction to Gibbs Free Energy= 0.123669 Sum of electronic and zero-point Energies= -500.674222 Sum of electronic and thermal Energies= -500.665726 Sum of electronic and thermal Enthalpies= -500.664782 Sum of electronic and thermal Free Energies= -500.703361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.220 30.245 81.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.647 Vibrational 99.442 24.283 20.111 Vibration 1 0.622 1.891 2.545 Vibration 2 0.636 1.847 2.178 Vibration 3 0.636 1.847 2.178 Vibration 4 0.636 1.847 2.178 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.130751D-56 -56.883556 -130.979229 Total V=0 0.253091D+14 13.403277 30.862186 Vib (Bot) 0.318776D-68 -68.496514 -157.719052 Vib (Bot) 1 0.125989D+01 0.100332 0.231023 Vib (Bot) 2 0.102347D+01 0.010076 0.023202 Vib (Bot) 3 0.102347D+01 0.010076 0.023202 Vib (Bot) 4 0.102347D+01 0.010076 0.023202 Vib (Bot) 5 0.885981D+00 -0.052576 -0.121060 Vib (Bot) 6 0.885980D+00 -0.052576 -0.121060 Vib (Bot) 7 0.713055D+00 -0.146877 -0.338197 Vib (Bot) 8 0.713055D+00 -0.146877 -0.338197 Vib (Bot) 9 0.713055D+00 -0.146877 -0.338197 Vib (Bot) 10 0.238906D+00 -0.621773 -1.431684 Vib (V=0) 0.617049D+02 1.790319 4.122363 Vib (V=0) 1 0.185548D+01 0.268455 0.618142 Vib (V=0) 2 0.163908D+01 0.214599 0.494133 Vib (V=0) 3 0.163908D+01 0.214599 0.494133 Vib (V=0) 4 0.163908D+01 0.214599 0.494133 Vib (V=0) 5 0.151733D+01 0.181080 0.416953 Vib (V=0) 6 0.151733D+01 0.181080 0.416953 Vib (V=0) 7 0.137089D+01 0.137002 0.315459 Vib (V=0) 8 0.137089D+01 0.137002 0.315459 Vib (V=0) 9 0.137089D+01 0.137002 0.315459 Vib (V=0) 10 0.105414D+01 0.022900 0.052730 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120076D+05 4.079456 9.393295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000111509 2 1 0.000006327 0.000003653 0.000021619 3 1 -0.000006327 0.000003653 0.000021619 4 1 0.000000000 -0.000007306 0.000021619 5 6 0.000000000 -0.000105132 -0.000037170 6 1 0.000006327 -0.000019165 -0.000010650 7 1 0.000000000 -0.000022818 -0.000000318 8 1 -0.000006327 -0.000019165 -0.000010650 9 6 -0.000091047 0.000052566 -0.000037170 10 1 -0.000019761 0.000004103 -0.000010650 11 1 -0.000019761 0.000011409 -0.000000318 12 1 -0.000013433 0.000015062 -0.000010650 13 6 0.000091047 0.000052566 -0.000037170 14 1 0.000019761 0.000011409 -0.000000318 15 1 0.000019761 0.000004103 -0.000010650 16 1 0.000013433 0.000015062 -0.000010650 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111509 RMS 0.000033132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00098 0.00152 0.00152 0.00152 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03926 0.05250 0.05250 Eigenvalues --- 0.05250 0.06199 0.06199 0.09889 0.09889 Eigenvalues --- 0.09889 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16007 0.16007 0.16007 0.20366 Eigenvalues --- 0.35806 0.35806 0.35806 0.56720 0.65093 Eigenvalues --- 0.65093 0.65093 0.72718 0.72718 0.72718 Eigenvalues --- 0.83539 0.83539 0.83539 0.86510 0.86510 Angle between quadratic step and forces= 45.66 degrees. ClnCor: largest displacement from symmetrization is 7.88D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.56D-15 for atom 3. 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 3.43166 0.00011 0.00000 0.00078 0.00078 3.43244 X2 -1.68211 0.00001 0.00000 0.00005 0.00005 -1.68206 Y2 -0.97117 0.00000 0.00000 0.00003 0.00003 -0.97114 Z2 4.13574 0.00002 0.00000 0.00094 0.00094 4.13668 X3 1.68211 -0.00001 0.00000 -0.00005 -0.00005 1.68206 Y3 -0.97117 0.00000 0.00000 0.00003 0.00003 -0.97114 Z3 4.13574 0.00002 0.00000 0.00094 0.00094 4.13668 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94234 -0.00001 0.00000 -0.00006 -0.00006 1.94228 Z4 4.13574 0.00002 0.00000 0.00094 0.00094 4.13668 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23540 -0.00011 0.00000 -0.00074 -0.00074 -3.23614 Z5 -1.14389 -0.00004 0.00000 -0.00026 -0.00026 -1.14415 X6 -1.68211 0.00001 0.00000 0.00005 0.00005 -1.68206 Y6 -4.22294 -0.00002 0.00000 -0.00088 -0.00088 -4.22381 Z6 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25177 -0.00002 0.00000 -0.00090 -0.00090 -3.25267 Z7 -3.20983 0.00000 0.00000 -0.00026 -0.00026 -3.21009 X8 1.68211 -0.00001 0.00000 -0.00005 -0.00005 1.68206 Y8 -4.22294 -0.00002 0.00000 -0.00088 -0.00088 -4.22381 Z8 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X9 -2.80194 -0.00009 0.00000 -0.00064 -0.00064 -2.80258 Y9 1.61770 0.00005 0.00000 0.00037 0.00037 1.61807 Z9 -1.14389 -0.00004 0.00000 -0.00026 -0.00026 -1.14415 X10 -2.81612 -0.00002 0.00000 -0.00078 -0.00078 -2.81690 Y10 3.56822 0.00000 0.00000 0.00039 0.00039 3.56862 Z10 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X11 -2.81612 -0.00002 0.00000 -0.00078 -0.00078 -2.81690 Y11 1.62589 0.00001 0.00000 0.00045 0.00045 1.62634 Z11 -3.20983 0.00000 0.00000 -0.00026 -0.00026 -3.21009 X12 -4.49823 -0.00001 0.00000 -0.00073 -0.00073 -4.49896 Y12 0.65472 0.00002 0.00000 0.00048 0.00048 0.65520 Z12 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X13 2.80194 0.00009 0.00000 0.00064 0.00064 2.80258 Y13 1.61770 0.00005 0.00000 0.00037 0.00037 1.61807 Z13 -1.14389 -0.00004 0.00000 -0.00026 -0.00026 -1.14415 X14 2.81612 0.00002 0.00000 0.00078 0.00078 2.81690 Y14 1.62589 0.00001 0.00000 0.00045 0.00045 1.62634 Z14 -3.20983 0.00000 0.00000 -0.00026 -0.00026 -3.21009 X15 2.81612 0.00002 0.00000 0.00078 0.00078 2.81690 Y15 3.56822 0.00000 0.00000 0.00039 0.00039 3.56862 Z15 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X16 4.49823 0.00001 0.00000 0.00073 0.00073 4.49896 Y16 0.65472 0.00002 0.00000 0.00048 0.00048 0.65520 Z16 -0.46295 -0.00001 0.00000 -0.00034 -0.00034 -0.46329 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.987822D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:57:29 2019.