Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6628. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------------------------------------------------- Optimisation and frequency analysis for the P(CH3)4+ cation ----------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.82 H 0. 1.0088 2.17667 H -0.87365 -0.5044 2.17667 H 0.87365 -0.5044 2.17667 C 0. -1.71591 -0.60667 H -0.87365 -2.22031 -0.25 H 0. -1.71591 -1.67666 H 0.87365 -2.22031 -0.25 C -1.48602 0.85796 -0.60667 H -1.48602 1.86676 -0.25 H -1.48602 0.85796 -1.67666 H -2.35967 0.35355 -0.25 C 1.48602 0.85796 -0.60667 H 2.35967 0.35355 -0.25 H 1.48602 0.85796 -1.67666 H 1.48602 1.86676 -0.25 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.820000 3 1 0 0.000000 1.008804 2.176666 4 1 0 -0.873650 -0.504402 2.176666 5 1 0 0.873650 -0.504402 2.176666 6 6 0 0.000000 -1.715913 -0.606667 7 1 0 -0.873650 -2.220315 -0.250001 8 1 0 0.000000 -1.715913 -1.676665 9 1 0 0.873650 -2.220315 -0.250001 10 6 0 -1.486024 0.857956 -0.606667 11 1 0 -1.486024 1.866760 -0.250001 12 1 0 -1.486024 0.857956 -1.676665 13 1 0 -2.359674 0.353554 -0.250001 14 6 0 1.486024 0.857956 -0.606667 15 1 0 2.359674 0.353554 -0.250001 16 1 0 1.486024 0.857956 -1.676665 17 1 0 1.486024 1.866760 -0.250001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399075 1.069998 0.000000 4 H 2.399075 1.069998 1.747300 0.000000 5 H 2.399075 1.069998 1.747300 1.747300 0.000000 6 C 1.820000 2.972048 3.895000 3.158792 3.158792 7 H 2.399075 3.158792 4.132697 2.972048 3.447626 8 H 2.399075 3.895000 4.719348 4.132697 4.132697 9 H 2.399075 3.158792 4.132697 3.447626 2.972048 10 C 1.820000 2.972048 3.158792 3.158792 3.895000 11 H 2.399075 3.158792 2.972048 3.447626 4.132697 12 H 2.399075 3.895000 4.132697 4.132697 4.719348 13 H 2.399075 3.158792 3.447626 2.972048 4.132697 14 C 1.820000 2.972048 3.158792 3.895000 3.158792 15 H 2.399075 3.158792 3.447626 4.132697 2.972048 16 H 2.399075 3.895000 4.132697 4.719348 4.132697 17 H 2.399075 3.158792 2.972048 4.132697 3.447626 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.972048 3.158792 3.158792 3.895000 0.000000 11 H 3.895000 4.132697 4.132697 4.719348 1.069998 12 H 3.158792 3.447626 2.972048 4.132697 1.069998 13 H 3.158792 2.972048 3.447626 4.132697 1.069998 14 C 2.972048 3.895000 3.158792 3.158792 2.972048 15 H 3.158792 4.132697 3.447626 2.972048 3.895000 16 H 3.158792 4.132697 2.972048 3.447626 3.158792 17 H 3.895000 4.719348 4.132697 4.132697 3.158792 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 H 1.747300 1.747300 0.000000 14 C 3.158792 3.158792 3.895000 0.000000 15 H 4.132697 4.132697 4.719348 1.069998 0.000000 16 H 3.447626 2.972048 4.132697 1.069998 1.747300 17 H 2.972048 3.447626 4.132697 1.069998 1.747300 16 17 16 H 0.000000 17 H 1.747300 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.050778 1.050778 1.050778 3 1 0 1.668541 1.668541 0.433014 4 1 0 0.433014 1.668541 1.668541 5 1 0 1.668541 0.433014 1.668541 6 6 0 -1.050778 -1.050778 1.050778 7 1 0 -1.668541 -0.433014 1.668541 8 1 0 -1.668541 -1.668541 0.433014 9 1 0 -0.433014 -1.668541 1.668541 10 6 0 -1.050778 1.050778 -1.050778 11 1 0 -0.433014 1.668541 -1.668541 12 1 0 -1.668541 0.433014 -1.668541 13 1 0 -1.668541 1.668541 -0.433014 14 6 0 1.050778 -1.050778 -1.050778 15 1 0 1.668541 -1.668541 -0.433014 16 1 0 0.433014 -1.668541 -1.668541 17 1 0 1.668541 -0.433014 -1.668541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161004 3.3161004 3.3161004 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 263.7075860892 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= 3.47D-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) (E) (E) (T2) (T2) (T2) (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) (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 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) = -500.822767940 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0052 ********************************************************************** 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) (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) (T2) (T2) (T2) (A1) (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 -- -77.34213 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99535 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10833 -0.10833 -0.10833 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03509 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19818 0.19818 0.19818 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30158 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47428 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23404 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75463 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90161 1.90161 Alpha virt. eigenvalues -- 1.90161 1.96714 1.96714 1.96714 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49599 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69947 2.69947 2.69947 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03095 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28714 Alpha virt. eigenvalues -- 3.28714 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26289 4.27593 4.27593 4.27593 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- 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-0.00073 0.00024 0.00024 0.00022 -0.00405 132 3PX -0.00003 0.00001 0.00001 -0.00004 0.00006 133 3PY -0.00004 0.00001 -0.00002 0.00001 0.00000 134 3PZ 0.00000 -0.00002 0.00001 0.00001 0.00005 135 17 H 1S -0.00097 0.00136 0.00143 0.00136 -0.00036 136 2S -0.00073 0.00024 0.00022 0.00024 -0.00405 137 3PX -0.00004 0.00001 0.00001 -0.00002 0.00000 138 3PY -0.00003 0.00001 -0.00004 0.00001 0.00006 139 3PZ 0.00000 -0.00002 0.00001 0.00001 0.00005 126 127 128 129 130 126 2S 0.09145 127 3PX 0.00000 0.00029 128 3PY 0.00000 0.00000 0.00029 129 3PZ 0.00000 0.00000 0.00000 0.00028 130 16 H 1S -0.00405 0.00005 0.00000 0.00006 0.21239 131 2S -0.00875 0.00009 0.00000 0.00014 0.08787 132 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00405 0.00000 0.00005 0.00006 -0.00036 136 2S -0.00875 0.00000 0.00009 0.00014 -0.00405 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00005 138 3PY 0.00014 0.00000 0.00000 0.00000 0.00006 139 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 2S 0.09145 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00029 134 3PZ 0.00000 0.00000 0.00000 0.00029 135 17 H 1S -0.00405 0.00006 0.00005 0.00000 0.21239 136 2S -0.00875 0.00014 0.00009 0.00000 0.08787 137 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00014 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09145 137 3PX 0.00000 0.00029 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98953 3 2PX 1.98890 4 2PY 1.98890 5 2PZ 1.98890 6 3S 1.21020 7 3PX 0.79674 8 3PY 0.79674 9 3PZ 0.79674 10 4S 0.15914 11 4PX 0.13407 12 4PY 0.13407 13 4PZ 0.13407 14 5XX 0.00054 15 5YY 0.00054 16 5ZZ 0.00054 17 5XY 0.05679 18 5XZ 0.05679 19 5YZ 0.05679 20 2 C 1S 1.99198 21 2S 0.68196 22 2PX 0.72011 23 2PY 0.72011 24 2PZ 0.72011 25 3S 0.67806 26 3PX 0.33624 27 3PY 0.33624 28 3PZ 0.33624 29 4XX -0.01153 30 4YY -0.01153 31 4ZZ -0.01153 32 4XY 0.00749 33 4XZ 0.00749 34 4YZ 0.00749 35 3 H 1S 0.52434 36 2S 0.26853 37 3PX 0.00459 38 3PY 0.00459 39 3PZ 0.00427 40 4 H 1S 0.52434 41 2S 0.26853 42 3PX 0.00427 43 3PY 0.00459 44 3PZ 0.00459 45 5 H 1S 0.52434 46 2S 0.26853 47 3PX 0.00459 48 3PY 0.00427 49 3PZ 0.00459 50 6 C 1S 1.99198 51 2S 0.68196 52 2PX 0.72011 53 2PY 0.72011 54 2PZ 0.72011 55 3S 0.67806 56 3PX 0.33624 57 3PY 0.33624 58 3PZ 0.33624 59 4XX -0.01153 60 4YY -0.01153 61 4ZZ -0.01153 62 4XY 0.00749 63 4XZ 0.00749 64 4YZ 0.00749 65 7 H 1S 0.52434 66 2S 0.26853 67 3PX 0.00459 68 3PY 0.00427 69 3PZ 0.00459 70 8 H 1S 0.52434 71 2S 0.26853 72 3PX 0.00459 73 3PY 0.00459 74 3PZ 0.00427 75 9 H 1S 0.52434 76 2S 0.26853 77 3PX 0.00427 78 3PY 0.00459 79 3PZ 0.00459 80 10 C 1S 1.99198 81 2S 0.68196 82 2PX 0.72011 83 2PY 0.72011 84 2PZ 0.72011 85 3S 0.67806 86 3PX 0.33624 87 3PY 0.33624 88 3PZ 0.33624 89 4XX -0.01153 90 4YY -0.01153 91 4ZZ -0.01153 92 4XY 0.00749 93 4XZ 0.00749 94 4YZ 0.00749 95 11 H 1S 0.52434 96 2S 0.26853 97 3PX 0.00427 98 3PY 0.00459 99 3PZ 0.00459 100 12 H 1S 0.52434 101 2S 0.26853 102 3PX 0.00459 103 3PY 0.00427 104 3PZ 0.00459 105 13 H 1S 0.52434 106 2S 0.26853 107 3PX 0.00459 108 3PY 0.00459 109 3PZ 0.00427 110 14 C 1S 1.99198 111 2S 0.68196 112 2PX 0.72011 113 2PY 0.72011 114 2PZ 0.72011 115 3S 0.67806 116 3PX 0.33624 117 3PY 0.33624 118 3PZ 0.33624 119 4XX -0.01153 120 4YY -0.01153 121 4ZZ -0.01153 122 4XY 0.00749 123 4XZ 0.00749 124 4YZ 0.00749 125 15 H 1S 0.52434 126 2S 0.26853 127 3PX 0.00459 128 3PY 0.00459 129 3PZ 0.00427 130 16 H 1S 0.52434 131 2S 0.26853 132 3PX 0.00427 133 3PY 0.00459 134 3PZ 0.00459 135 17 H 1S 0.52434 136 2S 0.26853 137 3PX 0.00459 138 3PY 0.00427 139 3PZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.173236 0.345997 -0.022392 -0.022392 -0.022392 0.345997 2 C 0.345997 5.118029 0.381922 0.381922 0.381922 -0.031710 3 H -0.022392 0.381922 0.480436 -0.016513 -0.016513 0.001703 4 H -0.022392 0.381922 -0.016513 0.480436 -0.016513 -0.001807 5 H -0.022392 0.381922 -0.016513 -0.016513 0.480436 -0.001807 6 C 0.345997 -0.031710 0.001703 -0.001807 -0.001807 5.118029 7 H -0.022392 -0.001807 0.000006 0.000799 -0.000152 0.381922 8 H -0.022392 0.001703 -0.000031 0.000006 0.000006 0.381922 9 H -0.022392 -0.001807 0.000006 -0.000152 0.000799 0.381922 10 C 0.345997 -0.031710 -0.001807 -0.001807 0.001703 -0.031710 11 H -0.022392 -0.001807 0.000799 -0.000152 0.000006 0.001703 12 H -0.022392 0.001703 0.000006 0.000006 -0.000031 -0.001807 13 H -0.022392 -0.001807 -0.000152 0.000799 0.000006 -0.001807 14 C 0.345997 -0.031710 -0.001807 0.001703 -0.001807 -0.031710 15 H -0.022392 -0.001807 -0.000152 0.000006 0.000799 -0.001807 16 H -0.022392 0.001703 0.000006 -0.000031 0.000006 -0.001807 17 H -0.022392 -0.001807 0.000799 0.000006 -0.000152 0.001703 7 8 9 10 11 12 1 P -0.022392 -0.022392 -0.022392 0.345997 -0.022392 -0.022392 2 C -0.001807 0.001703 -0.001807 -0.031710 -0.001807 0.001703 3 H 0.000006 -0.000031 0.000006 -0.001807 0.000799 0.000006 4 H 0.000799 0.000006 -0.000152 -0.001807 -0.000152 0.000006 5 H -0.000152 0.000006 0.000799 0.001703 0.000006 -0.000031 6 C 0.381922 0.381922 0.381922 -0.031710 0.001703 -0.001807 7 H 0.480436 -0.016513 -0.016513 -0.001807 0.000006 -0.000152 8 H -0.016513 0.480436 -0.016513 -0.001807 0.000006 0.000799 9 H -0.016513 -0.016513 0.480436 0.001703 -0.000031 0.000006 10 C -0.001807 -0.001807 0.001703 5.118029 0.381922 0.381922 11 H 0.000006 0.000006 -0.000031 0.381922 0.480436 -0.016513 12 H -0.000152 0.000799 0.000006 0.381922 -0.016513 0.480436 13 H 0.000799 -0.000152 0.000006 0.381922 -0.016513 -0.016513 14 C 0.001703 -0.001807 -0.001807 -0.031710 -0.001807 -0.001807 15 H 0.000006 -0.000152 0.000799 0.001703 0.000006 0.000006 16 H 0.000006 0.000799 -0.000152 -0.001807 -0.000152 0.000799 17 H -0.000031 0.000006 0.000006 -0.001807 0.000799 -0.000152 13 14 15 16 17 1 P -0.022392 0.345997 -0.022392 -0.022392 -0.022392 2 C -0.001807 -0.031710 -0.001807 0.001703 -0.001807 3 H -0.000152 -0.001807 -0.000152 0.000006 0.000799 4 H 0.000799 0.001703 0.000006 -0.000031 0.000006 5 H 0.000006 -0.001807 0.000799 0.000006 -0.000152 6 C -0.001807 -0.031710 -0.001807 -0.001807 0.001703 7 H 0.000799 0.001703 0.000006 0.000006 -0.000031 8 H -0.000152 -0.001807 -0.000152 0.000799 0.000006 9 H 0.000006 -0.001807 0.000799 -0.000152 0.000006 10 C 0.381922 -0.031710 0.001703 -0.001807 -0.001807 11 H -0.016513 -0.001807 0.000006 -0.000152 0.000799 12 H -0.016513 -0.001807 0.000006 0.000799 -0.000152 13 H 0.480436 0.001703 -0.000031 0.000006 0.000006 14 C 0.001703 5.118029 0.381922 0.381922 0.381922 15 H -0.000031 0.381922 0.480436 -0.016513 -0.016513 16 H 0.000006 0.381922 -0.016513 0.480436 -0.016513 17 H 0.000006 0.381922 -0.016513 -0.016513 0.480436 Mulliken charges: 1 1 P 0.711477 2 C -0.508926 3 H 0.193686 4 H 0.193686 5 H 0.193686 6 C -0.508926 7 H 0.193686 8 H 0.193686 9 H 0.193686 10 C -0.508926 11 H 0.193686 12 H 0.193686 13 H 0.193686 14 C -0.508926 15 H 0.193686 16 H 0.193686 17 H 0.193686 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711477 2 C 0.072131 6 C 0.072131 10 C 0.072131 14 C 0.072131 Electronic spatial extent (au): = 600.2135 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= -31.2409 YY= -31.2409 ZZ= -31.2409 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= 2.0675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5871 YYYY= -244.5871 ZZZZ= -244.5871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0322 XXZZ= -74.0322 YYZZ= -74.0322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637075860892D+02 E-N=-1.695834104112D+03 KE= 4.982226209823D+02 Symmetry A KE= 2.854300230515D+02 Symmetry B1 KE= 7.093086597693D+01 Symmetry B2 KE= 7.093086597693D+01 Symmetry B3 KE= 7.093086597693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342125 106.043693 2 (T2)--O -10.370863 15.879731 3 (T2)--O -10.370863 15.879731 4 (T2)--O -10.370863 15.879731 5 (A1)--O -10.370858 15.880454 6 (A1)--O -6.807750 15.682216 7 (T2)--O -4.969272 14.704709 8 (T2)--O -4.969272 14.704709 9 (T2)--O -4.969272 14.704709 10 (A1)--O -0.995346 1.491598 11 (T2)--O -0.897468 1.381766 12 (T2)--O -0.897468 1.381766 13 (T2)--O -0.897468 1.381766 14 (A1)--O -0.736993 1.654098 15 (T2)--O -0.638331 1.031944 16 (T2)--O -0.638331 1.031944 17 (T2)--O -0.638331 1.031944 18 (E)--O -0.608452 0.981476 19 (E)--O -0.608452 0.981476 20 (T1)--O -0.585436 1.064854 21 (T1)--O -0.585436 1.064854 22 (T1)--O -0.585436 1.064854 23 (T2)--O -0.540278 1.402428 24 (T2)--O -0.540278 1.402428 25 (T2)--O -0.540278 1.402428 26 (T2)--V -0.108328 1.525979 27 (T2)--V -0.108328 1.525979 28 (T2)--V -0.108328 1.525979 29 (A1)--V -0.098462 0.868318 30 (A1)--V -0.054109 2.713523 31 (T2)--V -0.035088 0.835067 32 (T2)--V -0.035088 0.835067 33 (T2)--V -0.035088 0.835067 34 (E)--V -0.033674 0.821483 35 (E)--V -0.033674 0.821483 36 (T2)--V 0.009730 1.127496 37 (T2)--V 0.009730 1.127496 38 (T2)--V 0.009730 1.127496 39 (T1)--V 0.033162 0.992779 40 (T1)--V 0.033162 0.992779 41 (T1)--V 0.033162 0.992779 42 (T2)--V 0.198178 1.929280 43 (T2)--V 0.198178 1.929280 44 (T2)--V 0.198178 1.929280 45 (E)--V 0.241686 1.704958 46 (E)--V 0.241686 1.704958 47 (A1)--V 0.301585 1.666395 48 (T2)--V 0.436041 1.938945 49 (T2)--V 0.436041 1.938945 50 (T2)--V 0.436041 1.938945 51 (T2)--V 0.461681 1.830392 52 (T2)--V 0.461681 1.830392 53 (T2)--V 0.461681 1.830392 54 (A1)--V 0.474280 1.851452 55 (T1)--V 0.568023 1.766700 56 (T1)--V 0.568023 1.766700 57 (T1)--V 0.568023 1.766700 58 (E)--V 0.569460 1.891666 59 (E)--V 0.569460 1.891666 60 (T2)--V 0.695280 2.298576 61 (T2)--V 0.695280 2.298576 62 (T2)--V 0.695280 2.298576 63 (T1)--V 0.710614 2.500928 64 (T1)--V 0.710614 2.500928 65 (T1)--V 0.710614 2.500928 66 (T2)--V 0.716602 2.684400 67 (T2)--V 0.716602 2.684400 68 (T2)--V 0.716602 2.684400 69 (A1)--V 0.731656 2.587869 70 (E)--V 0.752491 2.450752 71 (E)--V 0.752491 2.450752 72 (T2)--V 0.834657 2.769352 73 (T2)--V 0.834657 2.769352 74 (T2)--V 0.834657 2.769352 75 (T2)--V 1.102851 2.276842 76 (T2)--V 1.102851 2.276842 77 (T2)--V 1.102851 2.276842 78 (T1)--V 1.225466 2.457919 79 (T1)--V 1.225466 2.457919 80 (T1)--V 1.225466 2.457919 81 (A1)--V 1.234042 2.319450 82 (E)--V 1.305435 2.561195 83 (E)--V 1.305435 2.561195 84 (T2)--V 1.500227 2.729171 85 (T2)--V 1.500227 2.729171 86 (T2)--V 1.500227 2.729171 87 (A1)--V 1.754625 3.743121 88 (T1)--V 1.858516 2.853215 89 (T1)--V 1.858516 2.853215 90 (T1)--V 1.858516 2.853215 91 (A2)--V 1.859074 2.850143 92 (E)--V 1.895350 3.132043 93 (E)--V 1.895350 3.132043 94 (T2)--V 1.901606 3.247501 95 (T2)--V 1.901606 3.247501 96 (T2)--V 1.901606 3.247501 97 (T1)--V 1.967137 3.305876 98 (T1)--V 1.967137 3.305876 99 (T1)--V 1.967137 3.305876 100 (T2)--V 1.977262 3.571399 101 (T2)--V 1.977262 3.571399 102 (T2)--V 1.977262 3.571399 103 (T1)--V 2.167481 3.248922 104 (T1)--V 2.167481 3.248922 105 (T1)--V 2.167481 3.248922 106 (T2)--V 2.213881 3.370867 107 (T2)--V 2.213881 3.370867 108 (T2)--V 2.213881 3.370867 109 (E)--V 2.224548 3.432423 110 (E)--V 2.224548 3.432423 111 (A1)--V 2.438533 3.540328 112 (T2)--V 2.495988 3.568811 113 (T2)--V 2.495988 3.568811 114 (T2)--V 2.495988 3.568811 115 (E)--V 2.656661 3.837870 116 (E)--V 2.656661 3.837870 117 (T1)--V 2.699466 3.833564 118 (T1)--V 2.699466 3.833564 119 (T1)--V 2.699466 3.833564 120 (T2)--V 2.718310 3.877855 121 (T2)--V 2.718310 3.877855 122 (T2)--V 2.718310 3.877855 123 (A1)--V 3.030947 5.367591 124 (T2)--V 3.076034 5.036918 125 (T2)--V 3.076034 5.036918 126 (T2)--V 3.076034 5.036918 127 (T2)--V 3.269221 5.208045 128 (T2)--V 3.269221 5.208045 129 (T2)--V 3.269221 5.208045 130 (E)--V 3.287138 5.205342 131 (E)--V 3.287138 5.205342 132 (T1)--V 3.293043 5.189421 133 (T1)--V 3.293043 5.189421 134 (T1)--V 3.293043 5.189421 135 (A1)--V 3.350814 10.456879 136 (A1)--V 4.262895 9.972398 137 (T2)--V 4.275925 10.009136 138 (T2)--V 4.275925 10.009136 139 (T2)--V 4.275925 10.009136 Total kinetic energy from orbitals= 4.982226209822D+02 ******************************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: Optimisation and frequency analysis for the P(CH3)4+ cation Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.50071 2 P 1 S Cor( 2S) 1.99873 -7.46130 3 P 1 S Val( 3S) 1.04703 -0.57151 4 P 1 S Ryd( 4S) 0.00183 0.50199 5 P 1 S Ryd( 5S) 0.00000 3.25128 6 P 1 px Cor( 2p) 1.99984 -4.95994 7 P 1 px Val( 3p) 0.75329 -0.24858 8 P 1 px Ryd( 4p) 0.00049 0.23145 9 P 1 py Cor( 2p) 1.99984 -4.95994 10 P 1 py Val( 3p) 0.75329 -0.24858 11 P 1 py Ryd( 4p) 0.00049 0.23145 12 P 1 pz Cor( 2p) 1.99984 -4.95994 13 P 1 pz Val( 3p) 0.75329 -0.24858 14 P 1 pz Ryd( 4p) 0.00049 0.23145 15 P 1 dxy Ryd( 3d) 0.01114 0.87894 16 P 1 dxz Ryd( 3d) 0.01114 0.87894 17 P 1 dyz Ryd( 3d) 0.01114 0.87894 18 P 1 dx2y2 Ryd( 3d) 0.00439 0.65132 19 P 1 dz2 Ryd( 3d) 0.00439 0.65132 20 C 2 S Cor( 1S) 1.99941 -10.24576 21 C 2 S Val( 2S) 1.19228 -0.51317 22 C 2 S Ryd( 3S) 0.00157 1.00134 23 C 2 S Ryd( 4S) 0.00002 4.11803 24 C 2 px Val( 2p) 1.27948 -0.31066 25 C 2 px Ryd( 3p) 0.00153 0.48426 26 C 2 py Val( 2p) 1.27948 -0.31066 27 C 2 py Ryd( 3p) 0.00153 0.48426 28 C 2 pz Val( 2p) 1.27948 -0.31066 29 C 2 pz Ryd( 3p) 0.00153 0.48426 30 C 2 dxy Ryd( 3d) 0.00092 2.26844 31 C 2 dxz Ryd( 3d) 0.00092 2.26844 32 C 2 dyz Ryd( 3d) 0.00092 2.26844 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.77411 34 C 2 dz2 Ryd( 3d) 0.00010 1.77411 35 H 3 S Val( 1S) 0.70661 -0.06013 36 H 3 S Ryd( 2S) 0.00060 0.48583 37 H 3 px Ryd( 2p) 0.00017 2.39646 38 H 3 py Ryd( 2p) 0.00017 2.39646 39 H 3 pz Ryd( 2p) 0.00015 2.38397 40 H 4 S Val( 1S) 0.70661 -0.06013 41 H 4 S Ryd( 2S) 0.00060 0.48583 42 H 4 px Ryd( 2p) 0.00015 2.38397 43 H 4 py Ryd( 2p) 0.00017 2.39646 44 H 4 pz Ryd( 2p) 0.00017 2.39646 45 H 5 S Val( 1S) 0.70661 -0.06013 46 H 5 S Ryd( 2S) 0.00060 0.48583 47 H 5 px Ryd( 2p) 0.00017 2.39646 48 H 5 py Ryd( 2p) 0.00015 2.38397 49 H 5 pz Ryd( 2p) 0.00017 2.39646 50 C 6 S Cor( 1S) 1.99941 -10.24576 51 C 6 S Val( 2S) 1.19228 -0.51317 52 C 6 S Ryd( 3S) 0.00157 1.00134 53 C 6 S Ryd( 4S) 0.00002 4.11803 54 C 6 px Val( 2p) 1.27948 -0.31066 55 C 6 px Ryd( 3p) 0.00153 0.48426 56 C 6 py Val( 2p) 1.27948 -0.31066 57 C 6 py Ryd( 3p) 0.00153 0.48426 58 C 6 pz Val( 2p) 1.27948 -0.31066 59 C 6 pz Ryd( 3p) 0.00153 0.48426 60 C 6 dxy Ryd( 3d) 0.00092 2.26844 61 C 6 dxz Ryd( 3d) 0.00092 2.26844 62 C 6 dyz Ryd( 3d) 0.00092 2.26844 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.77411 64 C 6 dz2 Ryd( 3d) 0.00010 1.77411 65 H 7 S Val( 1S) 0.70661 -0.06013 66 H 7 S Ryd( 2S) 0.00060 0.48583 67 H 7 px Ryd( 2p) 0.00017 2.39646 68 H 7 py Ryd( 2p) 0.00015 2.38397 69 H 7 pz Ryd( 2p) 0.00017 2.39646 70 H 8 S Val( 1S) 0.70661 -0.06013 71 H 8 S Ryd( 2S) 0.00060 0.48583 72 H 8 px Ryd( 2p) 0.00017 2.39646 73 H 8 py Ryd( 2p) 0.00017 2.39646 74 H 8 pz Ryd( 2p) 0.00015 2.38397 75 H 9 S Val( 1S) 0.70661 -0.06013 76 H 9 S Ryd( 2S) 0.00060 0.48583 77 H 9 px Ryd( 2p) 0.00015 2.38397 78 H 9 py Ryd( 2p) 0.00017 2.39646 79 H 9 pz Ryd( 2p) 0.00017 2.39646 80 C 10 S Cor( 1S) 1.99941 -10.24576 81 C 10 S Val( 2S) 1.19228 -0.51317 82 C 10 S Ryd( 3S) 0.00157 1.00134 83 C 10 S Ryd( 4S) 0.00002 4.11803 84 C 10 px Val( 2p) 1.27948 -0.31066 85 C 10 px Ryd( 3p) 0.00153 0.48426 86 C 10 py Val( 2p) 1.27948 -0.31066 87 C 10 py Ryd( 3p) 0.00153 0.48426 88 C 10 pz Val( 2p) 1.27948 -0.31066 89 C 10 pz Ryd( 3p) 0.00153 0.48426 90 C 10 dxy Ryd( 3d) 0.00092 2.26844 91 C 10 dxz Ryd( 3d) 0.00092 2.26844 92 C 10 dyz Ryd( 3d) 0.00092 2.26844 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.77411 94 C 10 dz2 Ryd( 3d) 0.00010 1.77411 95 H 11 S Val( 1S) 0.70661 -0.06013 96 H 11 S Ryd( 2S) 0.00060 0.48583 97 H 11 px Ryd( 2p) 0.00015 2.38397 98 H 11 py Ryd( 2p) 0.00017 2.39646 99 H 11 pz Ryd( 2p) 0.00017 2.39646 100 H 12 S Val( 1S) 0.70661 -0.06013 101 H 12 S Ryd( 2S) 0.00060 0.48583 102 H 12 px Ryd( 2p) 0.00017 2.39646 103 H 12 py Ryd( 2p) 0.00015 2.38397 104 H 12 pz Ryd( 2p) 0.00017 2.39646 105 H 13 S Val( 1S) 0.70661 -0.06013 106 H 13 S Ryd( 2S) 0.00060 0.48583 107 H 13 px Ryd( 2p) 0.00017 2.39646 108 H 13 py Ryd( 2p) 0.00017 2.39646 109 H 13 pz Ryd( 2p) 0.00015 2.38397 110 C 14 S Cor( 1S) 1.99941 -10.24576 111 C 14 S Val( 2S) 1.19228 -0.51317 112 C 14 S Ryd( 3S) 0.00157 1.00134 113 C 14 S Ryd( 4S) 0.00002 4.11803 114 C 14 px Val( 2p) 1.27948 -0.31066 115 C 14 px Ryd( 3p) 0.00153 0.48426 116 C 14 py Val( 2p) 1.27948 -0.31066 117 C 14 py Ryd( 3p) 0.00153 0.48426 118 C 14 pz Val( 2p) 1.27948 -0.31066 119 C 14 pz Ryd( 3p) 0.00153 0.48426 120 C 14 dxy Ryd( 3d) 0.00092 2.26844 121 C 14 dxz Ryd( 3d) 0.00092 2.26844 122 C 14 dyz Ryd( 3d) 0.00092 2.26844 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.77411 124 C 14 dz2 Ryd( 3d) 0.00010 1.77411 125 H 15 S Val( 1S) 0.70661 -0.06013 126 H 15 S Ryd( 2S) 0.00060 0.48583 127 H 15 px Ryd( 2p) 0.00017 2.39646 128 H 15 py Ryd( 2p) 0.00017 2.39646 129 H 15 pz Ryd( 2p) 0.00015 2.38397 130 H 16 S Val( 1S) 0.70661 -0.06013 131 H 16 S Ryd( 2S) 0.00060 0.48583 132 H 16 px Ryd( 2p) 0.00015 2.38397 133 H 16 py Ryd( 2p) 0.00017 2.39646 134 H 16 pz Ryd( 2p) 0.00017 2.39646 135 H 17 S Val( 1S) 0.70661 -0.06013 136 H 17 S Ryd( 2S) 0.00060 0.48583 137 H 17 px Ryd( 2p) 0.00017 2.39646 138 H 17 py Ryd( 2p) 0.00015 2.38397 139 H 17 pz Ryd( 2p) 0.00017 2.39646 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.64932 9.99826 3.30690 0.04552 13.35068 C 2 -1.03925 1.99941 5.03072 0.00912 7.03925 H 3 0.29231 0.00000 0.70661 0.00108 0.70769 H 4 0.29231 0.00000 0.70661 0.00108 0.70769 H 5 0.29231 0.00000 0.70661 0.00108 0.70769 C 6 -1.03925 1.99941 5.03072 0.00912 7.03925 H 7 0.29231 0.00000 0.70661 0.00108 0.70769 H 8 0.29231 0.00000 0.70661 0.00108 0.70769 H 9 0.29231 0.00000 0.70661 0.00108 0.70769 C 10 -1.03925 1.99941 5.03072 0.00912 7.03925 H 11 0.29231 0.00000 0.70661 0.00108 0.70769 H 12 0.29231 0.00000 0.70661 0.00108 0.70769 H 13 0.29231 0.00000 0.70661 0.00108 0.70769 C 14 -1.03925 1.99941 5.03072 0.00912 7.03925 H 15 0.29231 0.00000 0.70661 0.00108 0.70769 H 16 0.29231 0.00000 0.70661 0.00108 0.70769 H 17 0.29231 0.00000 0.70661 0.00108 0.70769 ======================================================================= * Total * 1.00000 17.99588 31.90917 0.09495 50.00000 Natural Population -------------------------------------------------------- Core 17.99588 ( 99.9771% of 18) Valence 31.90917 ( 99.7162% of 32) Natural Minimal Basis 49.90505 ( 99.8101% of 50) Natural Rydberg Basis 0.09495 ( 0.1899% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.05)3p( 2.26)3d( 0.04) C 2 [core]2S( 1.19)2p( 3.84) H 3 1S( 0.71) H 4 1S( 0.71) H 5 1S( 0.71) C 6 [core]2S( 1.19)2p( 3.84) H 7 1S( 0.71) H 8 1S( 0.71) H 9 1S( 0.71) C 10 [core]2S( 1.19)2p( 3.84) H 11 1S( 0.71) H 12 1S( 0.71) H 13 1S( 0.71) C 14 [core]2S( 1.19)2p( 3.84) H 15 1S( 0.71) H 16 1S( 0.71) H 17 1S( 0.71) 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 49.72475 0.27525 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99587 ( 99.977% of 18) Valence Lewis 31.72888 ( 99.153% of 32) ================== ============================ Total Lewis 49.72475 ( 99.449% of 50) ----------------------------------------------------- Valence non-Lewis 0.22551 ( 0.451% of 50) Rydberg non-Lewis 0.04974 ( 0.099% of 50) ================== ============================ Total non-Lewis 0.27525 ( 0.551% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98013) BD ( 1) P 1 - C 2 ( 40.69%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0528 0.0528 0.0528 0.0000 0.0000 ( 59.31%) 0.7701* C 2 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 -0.5022 0.0109 -0.5022 0.0109 0.0165 0.0165 0.0165 0.0000 0.0000 2. (1.98013) BD ( 1) P 1 - C 6 ( 40.69%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0528 -0.0528 -0.0528 0.0000 0.0000 ( 59.31%) 0.7701* C 6 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 0.5022 -0.0109 -0.5022 0.0109 0.0165 -0.0165 -0.0165 0.0000 0.0000 3. (1.98013) BD ( 1) P 1 - C 10 ( 40.69%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0528 0.0528 -0.0528 0.0000 0.0000 ( 59.31%) 0.7701* C 10 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 -0.5022 0.0109 0.5022 -0.0109 -0.0165 0.0165 -0.0165 0.0000 0.0000 4. (1.98013) BD ( 1) P 1 - C 14 ( 40.69%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0528 -0.0528 0.0528 0.0000 0.0000 ( 59.31%) 0.7701* C 14 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 0.5022 -0.0109 0.5022 -0.0109 -0.0165 -0.0165 0.0165 0.0000 0.0000 5. (1.98403) BD ( 1) C 2 - H 3 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.4972 0.0124 -0.5025 0.0137 0.0098 -0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0137 0.0099 6. (1.98403) BD ( 1) C 2 - H 4 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 0.4972 0.0124 0.4972 0.0124 -0.0122 -0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 -0.0137 -0.0137 7. (1.98403) BD ( 1) C 2 - H 5 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.5025 0.0137 0.4972 0.0124 -0.0122 0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0099 -0.0137 8. (1.98403) BD ( 1) C 6 - H 7 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.5025 -0.0137 0.4972 0.0124 -0.0122 -0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0099 -0.0137 9. (1.98403) BD ( 1) C 6 - H 8 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.4972 -0.0124 -0.5025 0.0137 0.0098 0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0137 0.0099 10. (1.98403) BD ( 1) C 6 - H 9 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 -0.4972 -0.0124 0.4972 0.0124 -0.0122 0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 0.0137 -0.0137 11. (1.98403) BD ( 1) C 10 - H 11 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 0.4972 0.0124 -0.4972 -0.0124 0.0122 -0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 -0.0137 0.0137 12. (1.98403) BD ( 1) C 10 - H 12 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.5025 0.0137 -0.4972 -0.0124 0.0122 0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0099 0.0137 13. (1.98403) BD ( 1) C 10 - H 13 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.4972 0.0124 0.5025 -0.0137 -0.0098 -0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0137 -0.0099 14. (1.98403) BD ( 1) C 14 - H 15 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.4972 -0.0124 0.5025 -0.0137 -0.0098 0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0137 -0.0099 15. (1.98403) BD ( 1) C 14 - H 16 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 -0.4972 -0.0124 -0.4972 -0.0124 0.0122 0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 0.0137 0.0137 16. (1.98403) BD ( 1) C 14 - H 17 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.5025 -0.0137 -0.4972 -0.0124 0.0122 -0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0099 0.0137 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99873) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99984) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99984) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99984) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99940) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00528) RY*( 1) P 1 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.9860 0.0000 0.0000 0.0000 0.0000 27. (0.00528) RY*( 2) P 1 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 28. (0.00528) RY*( 3) P 1 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 29. (0.00439) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00439) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00183) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00041) RY*( 7) P 1 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.1287 0.0000 0.0000 0.0000 0.0000 33. (0.00041) RY*( 8) P 1 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1287 0.0000 0.0000 34. (0.00041) RY*( 9) P 1 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 0.1287 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00121) RY*( 1) C 2 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 0.0122 0.3561 0.0122 0.3561 0.0122 0.3561 0.0893 0.0893 0.0893 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 -0.0001 -0.0141 -0.0037 0.1781 -0.1745 0.1453 0.0026 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 -0.0022 -0.3786 0.0046 0.7816 0.2036 -0.0986 -0.1050 0.0026 -0.1453 39. (0.00014) RY*( 4) C 2 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 0.0160 -0.4260 0.0160 -0.4260 0.0160 -0.4260 0.2601 0.2601 0.2601 0.0000 0.0000 40. (0.00000) RY*( 5) C 2 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 41. (0.00001) RY*( 6) C 2 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 42. (0.00001) RY*( 7) C 2 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 43. (0.00001) RY*( 8) C 2 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 46. (0.00062) RY*( 1) H 3 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 -0.0997 -0.1749 47. (0.00007) RY*( 2) H 3 s( 4.86%)p19.57( 95.14%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00062) RY*( 1) H 4 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.1749 -0.0997 -0.0997 51. (0.00007) RY*( 2) H 4 s( 4.86%)p19.57( 95.14%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00062) RY*( 1) H 5 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 -0.1749 -0.0997 55. (0.00007) RY*( 2) H 5 s( 4.86%)p19.57( 95.14%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00121) RY*( 1) C 6 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 -0.0122 -0.3561 -0.0122 -0.3561 0.0122 0.3561 0.0893 -0.0893 -0.0893 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 0.0001 0.0141 0.0037 0.1781 -0.1745 -0.1453 -0.0026 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 0.0022 0.3786 0.0046 0.7816 0.2036 0.0986 0.1050 0.0026 -0.1453 61. (0.00014) RY*( 4) C 6 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 -0.0160 0.4260 -0.0160 0.4260 0.0160 -0.4260 0.2601 -0.2601 -0.2601 0.0000 0.0000 62. (0.00000) RY*( 5) C 6 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 63. (0.00001) RY*( 6) C 6 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 64. (0.00001) RY*( 7) C 6 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 65. (0.00001) RY*( 8) C 6 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 68. (0.00062) RY*( 1) H 7 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 0.1749 -0.0997 69. (0.00007) RY*( 2) H 7 s( 4.86%)p19.57( 95.14%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00062) RY*( 1) H 8 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 0.0997 -0.1749 73. (0.00007) RY*( 2) H 8 s( 4.86%)p19.57( 95.14%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00062) RY*( 1) H 9 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.1749 0.0997 -0.0997 77. (0.00007) RY*( 2) H 9 s( 4.86%)p19.57( 95.14%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00121) RY*( 1) C 10 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 -0.0122 -0.3561 0.0122 0.3561 -0.0122 -0.3561 -0.0893 0.0893 -0.0893 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 0.0001 0.0141 0.0037 0.1781 0.1745 0.1453 0.0026 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 0.0022 0.3786 0.0046 0.7816 0.2036 0.0986 -0.1050 -0.0026 0.1453 83. (0.00014) RY*( 4) C 10 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 -0.0160 0.4260 0.0160 -0.4260 -0.0160 0.4260 -0.2601 0.2601 -0.2601 0.0000 0.0000 84. (0.00000) RY*( 5) C 10 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 85. (0.00001) RY*( 6) C 10 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 86. (0.00001) RY*( 7) C 10 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 87. (0.00001) RY*( 8) C 10 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 90. (0.00062) RY*( 1) H 11 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.1749 -0.0997 0.0997 91. (0.00007) RY*( 2) H 11 s( 4.86%)p19.57( 95.14%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00062) RY*( 1) H 12 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 -0.1749 0.0997 95. (0.00007) RY*( 2) H 12 s( 4.86%)p19.57( 95.14%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00062) RY*( 1) H 13 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 0.0997 -0.0997 0.1749 99. (0.00007) RY*( 2) H 13 s( 4.86%)p19.57( 95.14%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00121) RY*( 1) C 14 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7681 0.0671 0.0122 0.3561 -0.0122 -0.3561 -0.0122 -0.3561 -0.0893 -0.0893 0.0893 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 -0.0001 -0.0141 -0.0037 0.1781 0.1745 -0.1453 -0.0026 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 -0.0022 -0.3786 0.0046 0.7816 0.2036 -0.0986 0.1050 -0.0026 0.1453 105. (0.00014) RY*( 4) C 14 s( 25.17%)p 2.17( 54.53%)d 0.81( 20.30%) 0.0000 0.0319 0.4965 0.0647 0.0160 -0.4260 -0.0160 0.4260 -0.0160 0.4260 -0.2601 -0.2601 0.2601 0.0000 0.0000 106. (0.00000) RY*( 5) C 14 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 107. (0.00001) RY*( 6) C 14 s( 5.67%)p 1.19( 6.76%)d15.43( 87.57%) 108. (0.00001) RY*( 7) C 14 s( 5.14%)p 1.31( 6.72%)d17.15( 88.14%) 109. (0.00001) RY*( 8) C 14 s( 4.78%)p 1.40( 6.68%)d18.51( 88.54%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.98%)d49.50( 98.02%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.98%)d49.47( 98.02%) 112. (0.00062) RY*( 1) H 15 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 0.0997 0.1749 113. (0.00007) RY*( 2) H 15 s( 4.86%)p19.57( 95.14%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00062) RY*( 1) H 16 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.1749 0.0997 0.0997 117. (0.00007) RY*( 2) H 16 s( 4.86%)p19.57( 95.14%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00062) RY*( 1) H 17 s( 94.95%)p 0.05( 5.05%) -0.0017 0.9744 -0.0997 0.1749 0.0997 121. (0.00007) RY*( 2) H 17 s( 4.86%)p19.57( 95.14%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04291) BD*( 1) P 1 - C 2 ( 59.31%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0528 0.0528 0.0528 0.0000 0.0000 ( 40.69%) -0.6379* C 2 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 -0.5022 0.0109 -0.5022 0.0109 0.0165 0.0165 0.0165 0.0000 0.0000 125. (0.04291) BD*( 1) P 1 - C 6 ( 59.31%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0528 -0.0528 -0.0528 0.0000 0.0000 ( 40.69%) -0.6379* C 6 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 0.5022 -0.0109 -0.5022 0.0109 0.0165 -0.0165 -0.0165 0.0000 0.0000 126. (0.04291) BD*( 1) P 1 - C 10 ( 59.31%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0528 0.0528 -0.0528 0.0000 0.0000 ( 40.69%) -0.6379* C 10 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 -0.5022 0.0109 0.5022 -0.0109 -0.0165 0.0165 -0.0165 0.0000 0.0000 127. (0.04291) BD*( 1) P 1 - C 14 ( 59.31%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0528 -0.0528 0.0528 0.0000 0.0000 ( 40.69%) -0.6379* C 14 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 0.5022 -0.0109 0.5022 -0.0109 -0.0165 -0.0165 0.0165 0.0000 0.0000 128. (0.00449) BD*( 1) C 2 - H 3 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.4972 -0.0124 0.5025 -0.0137 -0.0098 0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0137 -0.0099 129. (0.00449) BD*( 1) C 2 - H 4 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 -0.4972 -0.0124 -0.4972 -0.0124 0.0122 0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 0.0137 0.0137 130. (0.00449) BD*( 1) C 2 - H 5 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.5025 -0.0137 -0.4972 -0.0124 0.0122 -0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0099 0.0137 131. (0.00449) BD*( 1) C 6 - H 7 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.5025 0.0137 -0.4972 -0.0124 0.0122 0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0099 0.0137 132. (0.00449) BD*( 1) C 6 - H 8 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.4972 0.0124 0.5025 -0.0137 -0.0098 -0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0137 -0.0099 133. (0.00449) BD*( 1) C 6 - H 9 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 0.4972 0.0124 -0.4972 -0.0124 0.0122 -0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 -0.0137 0.0137 134. (0.00449) BD*( 1) C 10 - H 11 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 -0.4972 -0.0124 0.4972 0.0124 -0.0122 0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 0.0137 -0.0137 135. (0.00449) BD*( 1) C 10 - H 12 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.5025 -0.0137 0.4972 0.0124 -0.0122 -0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0099 -0.0137 136. (0.00449) BD*( 1) C 10 - H 13 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.4972 -0.0124 -0.5025 0.0137 0.0098 0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0137 0.0099 137. (0.00449) BD*( 1) C 14 - H 15 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.4972 0.0124 -0.5025 0.0137 0.0098 -0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0137 0.0099 138. (0.00449) BD*( 1) C 14 - H 16 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 0.4972 0.0124 0.4972 0.0124 -0.0122 -0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 -0.0137 -0.0137 139. (0.00449) BD*( 1) C 14 - H 17 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.5025 0.0137 0.4972 0.0124 -0.0122 0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0099 -0.0137 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 125.3 45.0 124.2 45.0 1.1 -- -- -- 6. BD ( 1) C 2 - H 4 54.7 135.0 54.2 133.8 1.1 -- -- -- 7. BD ( 1) C 2 - H 5 54.7 315.0 54.2 316.2 1.1 -- -- -- 8. BD ( 1) C 6 - H 7 54.7 135.0 54.2 136.2 1.1 -- -- -- 9. BD ( 1) C 6 - H 8 125.3 225.0 124.2 225.0 1.1 -- -- -- 10. BD ( 1) C 6 - H 9 54.7 315.0 54.2 313.8 1.1 -- -- -- 11. BD ( 1) C 10 - H 11 125.3 45.0 125.8 46.2 1.1 -- -- -- 12. BD ( 1) C 10 - H 12 125.3 225.0 125.8 223.8 1.1 -- -- -- 13. BD ( 1) C 10 - H 13 54.7 135.0 55.8 135.0 1.1 -- -- -- 14. BD ( 1) C 14 - H 15 54.7 315.0 55.8 315.0 1.1 -- -- -- 15. BD ( 1) C 14 - H 16 125.3 225.0 125.8 226.2 1.1 -- -- -- 16. BD ( 1) C 14 - H 17 125.3 45.0 125.8 43.8 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.65 0.81 0.033 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.65 0.81 0.033 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.65 0.81 0.033 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.17 1.09 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.17 1.09 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.65 0.81 0.033 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.65 0.81 0.033 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.65 0.81 0.033 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.65 0.81 0.033 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.65 0.81 0.033 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.65 0.81 0.033 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.65 0.81 0.033 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.65 0.81 0.033 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.65 0.81 0.033 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.17 1.09 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 5. BD ( 1) C 2 - H 3 /129. BD*( 1) C 2 - H 4 0.61 1.01 0.022 5. BD ( 1) C 2 - H 3 /130. BD*( 1) C 2 - H 5 0.61 1.01 0.022 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 6. BD ( 1) C 2 - H 4 /128. BD*( 1) C 2 - H 3 0.61 1.01 0.022 6. BD ( 1) C 2 - H 4 /130. BD*( 1) C 2 - H 5 0.61 1.01 0.022 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 7. BD ( 1) C 2 - H 5 /128. BD*( 1) C 2 - H 3 0.61 1.01 0.022 7. BD ( 1) C 2 - H 5 /129. BD*( 1) C 2 - H 4 0.61 1.01 0.022 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 8. BD ( 1) C 6 - H 7 /132. BD*( 1) C 6 - H 8 0.61 1.01 0.022 8. BD ( 1) C 6 - H 7 /133. BD*( 1) C 6 - H 9 0.61 1.01 0.022 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 9. BD ( 1) C 6 - H 8 /131. BD*( 1) C 6 - H 7 0.61 1.01 0.022 9. BD ( 1) C 6 - H 8 /133. BD*( 1) C 6 - H 9 0.61 1.01 0.022 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 10. BD ( 1) C 6 - H 9 /131. BD*( 1) C 6 - H 7 0.61 1.01 0.022 10. BD ( 1) C 6 - H 9 /132. BD*( 1) C 6 - H 8 0.61 1.01 0.022 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 11. BD ( 1) C 10 - H 11 /135. BD*( 1) C 10 - H 12 0.61 1.01 0.022 11. BD ( 1) C 10 - H 11 /136. BD*( 1) C 10 - H 13 0.61 1.01 0.022 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 12. BD ( 1) C 10 - H 12 /134. BD*( 1) C 10 - H 11 0.61 1.01 0.022 12. BD ( 1) C 10 - H 12 /136. BD*( 1) C 10 - H 13 0.61 1.01 0.022 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 13. BD ( 1) C 10 - H 13 /134. BD*( 1) C 10 - H 11 0.61 1.01 0.022 13. BD ( 1) C 10 - H 13 /135. BD*( 1) C 10 - H 12 0.61 1.01 0.022 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 14. BD ( 1) C 14 - H 15 /138. BD*( 1) C 14 - H 16 0.61 1.01 0.022 14. BD ( 1) C 14 - H 15 /139. BD*( 1) C 14 - H 17 0.61 1.01 0.022 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 15. BD ( 1) C 14 - H 16 /137. BD*( 1) C 14 - H 15 0.61 1.01 0.022 15. BD ( 1) C 14 - H 16 /139. BD*( 1) C 14 - H 17 0.61 1.01 0.022 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 16. BD ( 1) C 14 - H 17 /137. BD*( 1) C 14 - H 15 0.61 1.01 0.022 16. BD ( 1) C 14 - H 17 /138. BD*( 1) C 14 - H 16 0.61 1.01 0.022 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.71 7.49 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.71 7.49 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.71 7.49 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.71 7.49 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.57 10.81 0.070 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.57 10.81 0.070 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.57 10.81 0.070 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.57 10.81 0.070 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.57 10.81 0.070 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.57 10.81 0.070 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.57 10.81 0.070 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.57 10.81 0.070 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.57 10.81 0.070 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.57 10.81 0.070 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.57 10.81 0.070 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.57 10.81 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98013 -0.78075 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98013 -0.78075 124(g),126(g),127(g),128(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98013 -0.78075 124(g),125(g),127(g),130(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98013 -0.78075 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98403 -0.70039 125(v),129(g),130(g) 6. BD ( 1) C 2 - H 4 1.98403 -0.70039 127(v),128(g),130(g) 7. BD ( 1) C 2 - H 5 1.98403 -0.70039 126(v),128(g),129(g) 8. BD ( 1) C 6 - H 7 1.98403 -0.70039 127(v),132(g),133(g) 9. BD ( 1) C 6 - H 8 1.98403 -0.70039 124(v),131(g),133(g) 10. BD ( 1) C 6 - H 9 1.98403 -0.70039 126(v),131(g),132(g) 11. BD ( 1) C 10 - H 11 1.98403 -0.70039 125(v),135(g),136(g) 12. BD ( 1) C 10 - H 12 1.98403 -0.70039 124(v),134(g),136(g) 13. BD ( 1) C 10 - H 13 1.98403 -0.70039 127(v),134(g),135(g) 14. BD ( 1) C 14 - H 15 1.98403 -0.70039 126(v),138(g),139(g) 15. BD ( 1) C 14 - H 16 1.98403 -0.70039 124(v),137(g),139(g) 16. BD ( 1) C 14 - H 17 1.98403 -0.70039 125(v),137(g),138(g) 17. CR ( 1) P 1 2.00000 -76.50071 18. CR ( 2) P 1 1.99873 -7.46098 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99984 -4.95994 20. CR ( 4) P 1 1.99984 -4.95994 21. CR ( 5) P 1 1.99984 -4.95994 22. CR ( 1) C 2 1.99940 -10.24574 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99940 -10.24574 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99940 -10.24574 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99940 -10.24574 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00528 0.85497 27. RY*( 2) P 1 0.00528 0.85497 28. RY*( 3) P 1 0.00528 0.85497 29. RY*( 4) P 1 0.00439 0.65132 30. RY*( 5) P 1 0.00439 0.65132 31. RY*( 6) P 1 0.00183 0.50178 32. RY*( 7) P 1 0.00041 0.23356 33. RY*( 8) P 1 0.00041 0.23356 34. RY*( 9) P 1 0.00041 0.23356 35. RY*( 10) P 1 0.00000 3.25128 36. RY*( 1) C 2 0.00121 0.95273 37. RY*( 2) C 2 0.00094 0.64577 38. RY*( 3) C 2 0.00094 0.64577 39. RY*( 4) C 2 0.00014 0.85810 40. RY*( 5) C 2 0.00000 4.05241 41. RY*( 6) C 2 0.00001 2.06127 42. RY*( 7) C 2 0.00001 2.07689 43. RY*( 8) C 2 0.00001 2.08769 44. RY*( 9) C 2 0.00001 1.76720 45. RY*( 10) C 2 0.00001 1.76716 46. RY*( 1) H 3 0.00062 0.56297 47. RY*( 2) H 3 0.00007 2.07603 48. RY*( 3) H 3 0.00005 2.15794 49. RY*( 4) H 3 0.00000 2.86065 50. RY*( 1) H 4 0.00062 0.56297 51. RY*( 2) H 4 0.00007 2.07603 52. RY*( 3) H 4 0.00005 2.15794 53. RY*( 4) H 4 0.00000 2.86065 54. RY*( 1) H 5 0.00062 0.56297 55. RY*( 2) H 5 0.00007 2.07603 56. RY*( 3) H 5 0.00005 2.15794 57. RY*( 4) H 5 0.00000 2.86065 58. RY*( 1) C 6 0.00121 0.95273 59. RY*( 2) C 6 0.00094 0.64577 60. RY*( 3) C 6 0.00094 0.64577 61. RY*( 4) C 6 0.00014 0.85810 62. RY*( 5) C 6 0.00000 4.05241 63. RY*( 6) C 6 0.00001 2.06127 64. RY*( 7) C 6 0.00001 2.07689 65. RY*( 8) C 6 0.00001 2.08769 66. RY*( 9) C 6 0.00001 1.76720 67. RY*( 10) C 6 0.00001 1.76716 68. RY*( 1) H 7 0.00062 0.56297 69. RY*( 2) H 7 0.00007 2.07603 70. RY*( 3) H 7 0.00005 2.15794 71. RY*( 4) H 7 0.00000 2.86065 72. RY*( 1) H 8 0.00062 0.56297 73. RY*( 2) H 8 0.00007 2.07603 74. RY*( 3) H 8 0.00005 2.15794 75. RY*( 4) H 8 0.00000 2.86065 76. RY*( 1) H 9 0.00062 0.56297 77. RY*( 2) H 9 0.00007 2.07603 78. RY*( 3) H 9 0.00005 2.15794 79. RY*( 4) H 9 0.00000 2.86065 80. RY*( 1) C 10 0.00121 0.95273 81. RY*( 2) C 10 0.00094 0.64577 82. RY*( 3) C 10 0.00094 0.64577 83. RY*( 4) C 10 0.00014 0.85810 84. RY*( 5) C 10 0.00000 4.05241 85. RY*( 6) C 10 0.00001 2.06127 86. RY*( 7) C 10 0.00001 2.07689 87. RY*( 8) C 10 0.00001 2.08769 88. RY*( 9) C 10 0.00001 1.76720 89. RY*( 10) C 10 0.00001 1.76716 90. RY*( 1) H 11 0.00062 0.56297 91. RY*( 2) H 11 0.00007 2.07603 92. RY*( 3) H 11 0.00005 2.15794 93. RY*( 4) H 11 0.00000 2.86065 94. RY*( 1) H 12 0.00062 0.56297 95. RY*( 2) H 12 0.00007 2.07603 96. RY*( 3) H 12 0.00005 2.15794 97. RY*( 4) H 12 0.00000 2.86065 98. RY*( 1) H 13 0.00062 0.56297 99. RY*( 2) H 13 0.00007 2.07603 100. RY*( 3) H 13 0.00005 2.15794 101. RY*( 4) H 13 0.00000 2.86065 102. RY*( 1) C 14 0.00121 0.95273 103. RY*( 2) C 14 0.00094 0.64577 104. RY*( 3) C 14 0.00094 0.64577 105. RY*( 4) C 14 0.00014 0.85810 106. RY*( 5) C 14 0.00000 4.05241 107. RY*( 6) C 14 0.00001 2.06127 108. RY*( 7) C 14 0.00001 2.07689 109. RY*( 8) C 14 0.00001 2.08769 110. RY*( 9) C 14 0.00001 1.76720 111. RY*( 10) C 14 0.00001 1.76716 112. RY*( 1) H 15 0.00062 0.56297 113. RY*( 2) H 15 0.00007 2.07603 114. RY*( 3) H 15 0.00005 2.15794 115. RY*( 4) H 15 0.00000 2.86065 116. RY*( 1) H 16 0.00062 0.56297 117. RY*( 2) H 16 0.00007 2.07603 118. RY*( 3) H 16 0.00005 2.15794 119. RY*( 4) H 16 0.00000 2.86065 120. RY*( 1) H 17 0.00062 0.56297 121. RY*( 2) H 17 0.00007 2.07603 122. RY*( 3) H 17 0.00005 2.15794 123. RY*( 4) H 17 0.00000 2.86065 124. BD*( 1) P 1 - C 2 0.04291 0.02934 125. BD*( 1) P 1 - C 6 0.04291 0.02934 126. BD*( 1) P 1 - C 10 0.04291 0.02934 127. BD*( 1) P 1 - C 14 0.04291 0.02934 128. BD*( 1) C 2 - H 3 0.00449 0.31337 129. BD*( 1) C 2 - H 4 0.00449 0.31337 130. BD*( 1) C 2 - H 5 0.00449 0.31337 131. BD*( 1) C 6 - H 7 0.00449 0.31337 132. BD*( 1) C 6 - H 8 0.00449 0.31337 133. BD*( 1) C 6 - H 9 0.00449 0.31337 134. BD*( 1) C 10 - H 11 0.00449 0.31337 135. BD*( 1) C 10 - H 12 0.00449 0.31337 136. BD*( 1) C 10 - H 13 0.00449 0.31337 137. BD*( 1) C 14 - H 15 0.00449 0.31337 138. BD*( 1) C 14 - H 16 0.00449 0.31337 139. BD*( 1) C 14 - H 17 0.00449 0.31337 ------------------------------- Total Lewis 49.72475 ( 99.4495%) Valence non-Lewis 0.22551 ( 0.4510%) Rydberg non-Lewis 0.04974 ( 0.0995%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.018247682 3 1 0.000000000 0.015133825 0.005983129 4 1 -0.013106277 -0.007566912 0.005983129 5 1 0.013106277 -0.007566912 0.005983129 6 6 0.000000000 0.017204080 0.006082561 7 1 -0.013106277 -0.008163252 0.005139777 8 1 0.000000000 -0.000596339 -0.016262683 9 1 0.013106277 -0.008163252 0.005139777 10 6 0.014899170 -0.008602040 0.006082561 11 1 -0.000516445 0.015431994 0.005139777 12 1 -0.000516445 0.000298170 -0.016262683 13 1 -0.013622722 -0.007268743 0.005139777 14 6 -0.014899170 -0.008602040 0.006082561 15 1 0.013622722 -0.007268743 0.005139777 16 1 0.000516445 0.000298170 -0.016262683 17 1 0.000516445 0.015431994 0.005139777 ------------------------------------------------------------------- Cartesian Forces: Max 0.018247682 RMS 0.009403668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016262683 RMS 0.006230118 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.38983452D-03 EMin= 8.99689933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636293 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R2 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R3 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R5 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R6 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R7 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R8 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R9 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R10 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R11 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R12 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R13 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R14 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R15 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R16 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A8 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A9 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A10 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A11 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A12 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A13 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A14 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A15 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A16 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A17 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A18 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A19 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A20 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A21 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A22 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A23 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A24 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A25 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A26 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A27 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A28 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A29 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A30 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.016263 0.000450 NO RMS Force 0.006230 0.000300 NO Maximum Displacement 0.042315 0.001800 NO RMS Displacement 0.016366 0.001200 NO Predicted change in Energy=-4.288095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.819380 3 1 0 0.000000 1.028809 2.187260 4 1 0 -0.890974 -0.514404 2.187260 5 1 0 0.890974 -0.514404 2.187260 6 6 0 0.000000 -1.715328 -0.606460 7 1 0 -0.890974 -2.233637 -0.244102 8 1 0 0.000000 -1.719232 -1.699057 9 1 0 0.890974 -2.233637 -0.244102 10 6 0 -1.485517 0.857664 -0.606460 11 1 0 -1.488899 1.888425 -0.244102 12 1 0 -1.488899 0.859616 -1.699057 13 1 0 -2.379873 0.345212 -0.244102 14 6 0 1.485517 0.857664 -0.606460 15 1 0 2.379873 0.345212 -0.244102 16 1 0 1.488899 0.859616 -1.699057 17 1 0 1.488899 1.888425 -0.244102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819380 0.000000 3 H 2.417138 1.092604 0.000000 4 H 2.417138 1.092604 1.781949 0.000000 5 H 2.417138 1.092604 1.781949 1.781949 0.000000 6 C 1.819380 2.971034 3.916013 3.168742 3.168742 7 H 2.417138 3.168742 4.165202 2.977798 3.470248 8 H 2.417138 3.916013 4.759747 4.165202 4.165202 9 H 2.417138 3.168742 4.165202 3.470248 2.977798 10 C 1.819380 2.971034 3.168742 3.168742 3.916013 11 H 2.417138 3.168742 2.977798 3.470248 4.165202 12 H 2.417138 3.916013 4.165202 4.165202 4.759747 13 H 2.417138 3.168742 3.470248 2.977798 4.165202 14 C 1.819380 2.971034 3.168742 3.916013 3.168742 15 H 2.417138 3.168742 3.470248 4.165202 2.977798 16 H 2.417138 3.916013 4.165202 4.759747 4.165202 17 H 2.417138 3.168742 2.977798 4.165202 3.470248 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.092604 1.781949 0.000000 9 H 1.092604 1.781949 1.781949 0.000000 10 C 2.971034 3.168742 3.168742 3.916013 0.000000 11 H 3.916013 4.165202 4.165202 4.759747 1.092604 12 H 3.168742 3.470248 2.977798 4.165202 1.092604 13 H 3.168742 2.977798 3.470248 4.165202 1.092604 14 C 2.971034 3.916013 3.168742 3.168742 2.971034 15 H 3.168742 4.165202 3.470248 2.977798 3.916013 16 H 3.168742 4.165202 2.977798 3.470248 3.168742 17 H 3.916013 4.759747 4.165202 4.165202 3.168742 11 12 13 14 15 11 H 0.000000 12 H 1.781949 0.000000 13 H 1.781949 1.781949 0.000000 14 C 3.168742 3.168742 3.916013 0.000000 15 H 4.165202 4.165202 4.759747 1.092604 0.000000 16 H 3.470248 2.977798 4.165202 1.092604 1.781949 17 H 2.977798 3.470248 4.165202 1.092604 1.781949 16 17 16 H 0.000000 17 H 1.781949 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.050419 1.050419 1.050419 3 1 0 1.682825 1.682825 0.422796 4 1 0 0.422796 1.682825 1.682825 5 1 0 1.682825 0.422796 1.682825 6 6 0 -1.050419 -1.050419 1.050419 7 1 0 -1.682825 -0.422796 1.682825 8 1 0 -1.682825 -1.682825 0.422796 9 1 0 -0.422796 -1.682825 1.682825 10 6 0 -1.050419 1.050419 -1.050419 11 1 0 -0.422796 1.682825 -1.682825 12 1 0 -1.682825 0.422796 -1.682825 13 1 0 -1.682825 1.682825 -0.422796 14 6 0 1.050419 -1.050419 -1.050419 15 1 0 1.682825 -1.682825 -0.422796 16 1 0 0.422796 -1.682825 -1.682825 17 1 0 1.682825 -0.422796 -1.682825 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3024676 3.3024676 3.3024676 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 262.4782530023 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= 3.45D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.826992151 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.002505194 3 1 0.000000000 0.000175795 0.000577377 4 1 -0.000152243 -0.000087898 0.000577377 5 1 0.000152243 -0.000087898 0.000577377 6 6 0.000000000 0.002361919 0.000835065 7 1 -0.000152243 -0.000573656 -0.000109588 8 1 0.000000000 -0.000485758 -0.000358200 9 1 0.000152243 -0.000573656 -0.000109588 10 6 0.002045482 -0.001180960 0.000835065 11 1 -0.000420679 0.000418674 -0.000109588 12 1 -0.000420679 0.000242879 -0.000358200 13 1 -0.000572922 0.000154981 -0.000109588 14 6 -0.002045482 -0.001180960 0.000835065 15 1 0.000572922 0.000154981 -0.000109588 16 1 0.000420679 0.000242879 -0.000358200 17 1 0.000420679 0.000418674 -0.000109588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505194 RMS 0.000760227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773062 RMS 0.000347529 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4711D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37616 RFO step: Lambda=-4.75059216D-05 EMin= 8.99689933D-03 Quartic linear search produced a step of 0.03026. Iteration 1 RMS(Cart)= 0.00155328 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 8.66D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R2 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R3 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R4 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R5 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R6 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R7 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R8 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R9 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R10 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R11 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R12 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R13 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R14 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R15 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R16 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A8 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A9 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A10 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A11 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A12 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A13 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A14 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A15 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A16 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A17 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A18 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A19 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A20 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A21 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A22 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A23 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A24 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A25 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A26 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A27 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A28 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A29 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A30 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.681230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.817662 3 1 0 0.000000 1.028258 2.189084 4 1 0 -0.890497 -0.514129 2.189084 5 1 0 0.890497 -0.514129 2.189084 6 6 0 0.000000 -1.713708 -0.605887 7 1 0 -0.890497 -2.235265 -0.244969 8 1 0 0.000000 -1.721136 -1.699145 9 1 0 0.890497 -2.235265 -0.244969 10 6 0 -1.484115 0.856854 -0.605887 11 1 0 -1.490547 1.888825 -0.244969 12 1 0 -1.490547 0.860568 -1.699145 13 1 0 -2.381044 0.346439 -0.244969 14 6 0 1.484115 0.856854 -0.605887 15 1 0 2.381044 0.346439 -0.244969 16 1 0 1.490547 0.860568 -1.699145 17 1 0 1.490547 1.888825 -0.244969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817662 0.000000 3 H 2.418554 1.093283 0.000000 4 H 2.418554 1.093283 1.780994 0.000000 5 H 2.418554 1.093283 1.780994 1.780994 0.000000 6 C 1.817662 2.968230 3.915385 3.169202 3.169202 7 H 2.418554 3.169202 4.167515 2.981095 3.472588 8 H 2.418554 3.915385 4.762089 4.167515 4.167515 9 H 2.418554 3.169202 4.167515 3.472588 2.981095 10 C 1.817662 2.968230 3.169202 3.169202 3.915385 11 H 2.418554 3.169202 2.981095 3.472588 4.167515 12 H 2.418554 3.915385 4.167515 4.167515 4.762089 13 H 2.418554 3.169202 3.472588 2.981095 4.167515 14 C 1.817662 2.968230 3.169202 3.915385 3.169202 15 H 2.418554 3.169202 3.472588 4.167515 2.981095 16 H 2.418554 3.915385 4.167515 4.762089 4.167515 17 H 2.418554 3.169202 2.981095 4.167515 3.472588 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.093283 1.780994 0.000000 9 H 1.093283 1.780994 1.780994 0.000000 10 C 2.968230 3.169202 3.169202 3.915385 0.000000 11 H 3.915385 4.167515 4.167515 4.762089 1.093283 12 H 3.169202 3.472588 2.981095 4.167515 1.093283 13 H 3.169202 2.981095 3.472588 4.167515 1.093283 14 C 2.968230 3.915385 3.169202 3.169202 2.968230 15 H 3.169202 4.167515 3.472588 2.981095 3.915385 16 H 3.169202 4.167515 2.981095 3.472588 3.169202 17 H 3.915385 4.762089 4.167515 4.167515 3.169202 11 12 13 14 15 11 H 0.000000 12 H 1.780994 0.000000 13 H 1.780994 1.780994 0.000000 14 C 3.169202 3.169202 3.915385 0.000000 15 H 4.167515 4.167515 4.762089 1.093283 0.000000 16 H 3.472588 2.981095 4.167515 1.093283 1.780994 17 H 2.981095 3.472588 4.167515 1.093283 1.780994 16 17 16 H 0.000000 17 H 1.780994 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.049428 1.049428 1.049428 3 1 0 1.683653 1.683653 0.424299 4 1 0 0.424299 1.683653 1.683653 5 1 0 1.683653 0.424299 1.683653 6 6 0 -1.049428 -1.049428 1.049428 7 1 0 -1.683653 -0.424299 1.683653 8 1 0 -1.683653 -1.683653 0.424299 9 1 0 -0.424299 -1.683653 1.683653 10 6 0 -1.049428 1.049428 -1.049428 11 1 0 -0.424299 1.683653 -1.683653 12 1 0 -1.683653 0.424299 -1.683653 13 1 0 -1.683653 1.683653 -0.424299 14 6 0 1.049428 -1.049428 -1.049428 15 1 0 1.683653 -1.683653 -0.424299 16 1 0 0.424299 -1.683653 -1.683653 17 1 0 1.683653 -0.424299 -1.683653 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3055922 3.3055922 3.3055922 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 262.5631530653 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= 3.43D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) 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. SCF Done: E(RB3LYP) = -500.827026576 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000723562 3 1 0.000000000 -0.000065171 0.000105783 4 1 0.000056440 0.000032585 0.000105783 5 1 -0.000056440 0.000032585 0.000105783 6 6 0.000000000 0.000682181 0.000241187 7 1 0.000056440 -0.000088872 -0.000065983 8 1 0.000000000 -0.000121457 0.000026182 9 1 -0.000056440 -0.000088872 -0.000065983 10 6 0.000590786 -0.000341091 0.000241187 11 1 -0.000105185 -0.000004442 -0.000065983 12 1 -0.000105185 0.000060729 0.000026182 13 1 -0.000048745 0.000093314 -0.000065983 14 6 -0.000590786 -0.000341091 0.000241187 15 1 0.000048745 0.000093314 -0.000065983 16 1 0.000105185 0.000060729 0.000026182 17 1 0.000105185 -0.000004442 -0.000065983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723562 RMS 0.000211411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406212 RMS 0.000112687 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-05 DEPred=-2.68D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5194D-01 5.3113D-02 Trust test= 1.28D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06083 Eigenvalues --- 0.11904 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22733 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73875351D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36698 -0.36698 Iteration 1 RMS(Cart)= 0.00059513 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R2 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R3 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R4 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R5 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R6 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R7 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R8 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R9 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R10 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R11 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R12 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R13 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R14 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R15 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R16 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A8 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A9 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A10 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A11 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A12 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A13 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A14 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A15 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A16 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A17 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A18 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A19 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A20 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A21 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A22 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A23 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A24 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A25 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A26 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A27 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A28 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A29 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A30 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.692528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 0.000000 1.027862 2.189065 4 1 0 -0.890155 -0.513931 2.189065 5 1 0 0.890155 -0.513931 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 -1.483093 0.856264 -0.605470 11 1 0 -1.490646 1.888487 -0.245149 12 1 0 -1.490646 0.860625 -1.698766 13 1 0 -2.380801 0.346694 -0.245149 14 6 0 1.483093 0.856264 -0.605470 15 1 0 2.380801 0.346694 -0.245149 16 1 0 1.490646 0.860625 -1.698766 17 1 0 1.490646 1.888487 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.913971 3.168350 3.168350 7 H 2.418369 3.168350 4.167161 2.981292 3.472406 8 H 2.418369 3.913971 4.761602 4.167161 4.167161 9 H 2.418369 3.168350 4.167161 3.472406 2.981292 10 C 1.816411 2.966186 3.168350 3.168350 3.913971 11 H 2.418369 3.168350 2.981292 3.472406 4.167161 12 H 2.418369 3.913971 4.167161 4.167161 4.761602 13 H 2.418369 3.168350 3.472406 2.981292 4.167161 14 C 1.816411 2.966186 3.168350 3.913971 3.168350 15 H 2.418369 3.168350 3.472406 4.167161 2.981292 16 H 2.418369 3.913971 4.167161 4.761602 4.167161 17 H 2.418369 3.168350 2.981292 4.167161 3.472406 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.168350 3.168350 3.913971 0.000000 11 H 3.913971 4.167161 4.167161 4.761602 1.093331 12 H 3.168350 3.472406 2.981292 4.167161 1.093331 13 H 3.168350 2.981292 3.472406 4.167161 1.093331 14 C 2.966186 3.913971 3.168350 3.168350 2.966186 15 H 3.168350 4.167161 3.472406 2.981292 3.913971 16 H 3.168350 4.167161 2.981292 3.472406 3.168350 17 H 3.913971 4.761602 4.167161 4.167161 3.168350 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 4.167161 4.167161 4.761602 1.093331 0.000000 16 H 3.472406 2.981292 4.167161 1.093331 1.780310 17 H 2.981292 3.472406 4.167161 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 1 0 1.683480 0.424611 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 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 262.6750267581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) 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. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000006967 3 1 0.000000000 -0.000029204 -0.000007179 4 1 0.000025292 0.000014602 -0.000007179 5 1 -0.000025292 0.000014602 -0.000007179 6 6 0.000000000 -0.000006568 -0.000002322 7 1 0.000025292 0.000011636 -0.000011374 8 1 0.000000000 -0.000002966 0.000029927 9 1 -0.000025292 0.000011636 -0.000011374 10 6 -0.000005688 0.000003284 -0.000002322 11 1 -0.000002569 -0.000027721 -0.000011374 12 1 -0.000002569 0.000001483 0.000029927 13 1 0.000022723 0.000016085 -0.000011374 14 6 0.000005688 0.000003284 -0.000002322 15 1 -0.000022723 0.000016085 -0.000011374 16 1 0.000002569 0.000001483 0.000029927 17 1 0.000002569 -0.000027721 -0.000011374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029927 RMS 0.000014718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029902 RMS 0.000012015 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-06 DEPred=-3.69D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 7.5194D-01 2.2567D-02 Trust test= 1.03D+00 RLast= 7.52D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06071 Eigenvalues --- 0.11733 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22785 Eigenvalues --- 0.24602 0.24602 0.24602 0.37181 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.01159855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10902 -0.14908 0.04006 Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 6.43D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R2 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R3 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R4 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R9 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R10 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R11 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R12 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R13 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R14 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R15 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R16 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A8 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A12 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A13 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A14 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A18 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A19 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A20 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A24 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A25 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A26 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A27 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A28 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A29 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A30 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.742962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9283 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9283 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9283 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0103 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0103 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0103 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9283 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9283 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9283 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0103 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0103 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0103 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9283 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9283 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9283 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0103 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0103 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0103 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9283 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9283 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9283 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0103 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0103 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 0.000000 1.027862 2.189065 4 1 0 -0.890155 -0.513931 2.189065 5 1 0 0.890155 -0.513931 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 -1.483093 0.856264 -0.605470 11 1 0 -1.490646 1.888487 -0.245149 12 1 0 -1.490646 0.860625 -1.698766 13 1 0 -2.380801 0.346694 -0.245149 14 6 0 1.483093 0.856264 -0.605470 15 1 0 2.380801 0.346694 -0.245149 16 1 0 1.490646 0.860625 -1.698766 17 1 0 1.490646 1.888487 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.913971 3.168350 3.168350 7 H 2.418369 3.168350 4.167161 2.981292 3.472406 8 H 2.418369 3.913971 4.761602 4.167161 4.167161 9 H 2.418369 3.168350 4.167161 3.472406 2.981292 10 C 1.816411 2.966186 3.168350 3.168350 3.913971 11 H 2.418369 3.168350 2.981292 3.472406 4.167161 12 H 2.418369 3.913971 4.167161 4.167161 4.761602 13 H 2.418369 3.168350 3.472406 2.981292 4.167161 14 C 1.816411 2.966186 3.168350 3.913971 3.168350 15 H 2.418369 3.168350 3.472406 4.167161 2.981292 16 H 2.418369 3.913971 4.167161 4.761602 4.167161 17 H 2.418369 3.168350 2.981292 4.167161 3.472406 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.168350 3.168350 3.913971 0.000000 11 H 3.913971 4.167161 4.167161 4.761602 1.093331 12 H 3.168350 3.472406 2.981292 4.167161 1.093331 13 H 3.168350 2.981292 3.472406 4.167161 1.093331 14 C 2.966186 3.913971 3.168350 3.168350 2.966186 15 H 3.168350 4.167161 3.472406 2.981292 3.913971 16 H 3.168350 4.167161 2.981292 3.472406 3.168350 17 H 3.913971 4.761602 4.167161 4.167161 3.168350 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 4.167161 4.167161 4.761602 1.093331 0.000000 16 H 3.472406 2.981292 4.167161 1.093331 1.780310 17 H 2.981292 3.472406 4.167161 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 1 0 1.683480 0.424611 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 8 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 9 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 12 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 13 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 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0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00026 133 3PY 0.00000 0.00000 0.00028 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00005 0.00004 0.00000 0.20910 136 2S -0.00885 0.00013 0.00008 0.00000 0.08934 137 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00026 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21060 7 3PX 0.79623 8 3PY 0.79623 9 3PZ 0.79623 10 4S 0.14949 11 4PX 0.13212 12 4PY 0.13212 13 4PZ 0.13212 14 5XX 0.00065 15 5YY 0.00065 16 5ZZ 0.00065 17 5XY 0.05764 18 5XZ 0.05764 19 5YZ 0.05764 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.71154 23 2PY 0.71154 24 2PZ 0.71154 25 3S 0.69087 26 3PX 0.34143 27 3PY 0.34143 28 3PZ 0.34143 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51536 36 2S 0.27860 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51536 41 2S 0.27860 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51536 46 2S 0.27860 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.71154 53 2PY 0.71154 54 2PZ 0.71154 55 3S 0.69087 56 3PX 0.34143 57 3PY 0.34143 58 3PZ 0.34143 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51536 66 2S 0.27860 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51536 71 2S 0.27860 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51536 76 2S 0.27860 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.71154 83 2PY 0.71154 84 2PZ 0.71154 85 3S 0.69087 86 3PX 0.34143 87 3PY 0.34143 88 3PZ 0.34143 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51536 96 2S 0.27860 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51536 101 2S 0.27860 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51536 106 2S 0.27860 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.71154 113 2PY 0.71154 114 2PZ 0.71154 115 3S 0.69087 116 3PX 0.34143 117 3PY 0.34143 118 3PZ 0.34143 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51536 126 2S 0.27860 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51536 131 2S 0.27860 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51536 136 2S 0.27860 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150926 0.345274 -0.021436 -0.021436 -0.021436 0.345274 2 C 0.345274 5.135734 0.377506 0.377506 0.377506 -0.032265 3 H -0.021436 0.377506 0.484061 -0.016360 -0.016360 0.001668 4 H -0.021436 0.377506 -0.016360 0.484061 -0.016360 -0.001795 5 H -0.021436 0.377506 -0.016360 -0.016360 0.484061 -0.001795 6 C 0.345274 -0.032265 0.001668 -0.001795 -0.001795 5.135734 7 H -0.021436 -0.001795 0.000006 0.000785 -0.000137 0.377506 8 H -0.021436 0.001668 -0.000029 0.000006 0.000006 0.377506 9 H -0.021436 -0.001795 0.000006 -0.000137 0.000785 0.377506 10 C 0.345274 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 11 H -0.021436 -0.001795 0.000785 -0.000137 0.000006 0.001668 12 H -0.021436 0.001668 0.000006 0.000006 -0.000029 -0.001795 13 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 -0.001795 14 C 0.345274 -0.032265 -0.001795 0.001668 -0.001795 -0.032265 15 H -0.021436 -0.001795 -0.000137 0.000006 0.000785 -0.001795 16 H -0.021436 0.001668 0.000006 -0.000029 0.000006 -0.001795 17 H -0.021436 -0.001795 0.000785 0.000006 -0.000137 0.001668 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021436 0.345274 -0.021436 -0.021436 2 C -0.001795 0.001668 -0.001795 -0.032265 -0.001795 0.001668 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 4 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 5 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 6 C 0.377506 0.377506 0.377506 -0.032265 0.001668 -0.001795 7 H 0.484061 -0.016360 -0.016360 -0.001795 0.000006 -0.000137 8 H -0.016360 0.484061 -0.016360 -0.001795 0.000006 0.000785 9 H -0.016360 -0.016360 0.484061 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135734 0.377506 0.377506 11 H 0.000006 0.000006 -0.000029 0.377506 0.484061 -0.016360 12 H -0.000137 0.000785 0.000006 0.377506 -0.016360 0.484061 13 H 0.000785 -0.000137 0.000006 0.377506 -0.016360 -0.016360 14 C 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021436 0.345274 -0.021436 -0.021436 -0.021436 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000785 0.001668 0.000006 -0.000029 0.000006 5 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 6 C -0.001795 -0.032265 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377506 -0.032265 0.001668 -0.001795 -0.001795 11 H -0.016360 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016360 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484061 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135734 0.377506 0.377506 0.377506 15 H -0.000029 0.377506 0.484061 -0.016360 -0.016360 16 H 0.000006 0.377506 -0.016360 0.484061 -0.016360 17 H 0.000006 0.377506 -0.016360 -0.016360 0.484061 Mulliken charges: 1 1 P 0.725208 2 C -0.510967 3 H 0.193222 4 H 0.193222 5 H 0.193222 6 C -0.510967 7 H 0.193222 8 H 0.193222 9 H 0.193222 10 C -0.510967 11 H 0.193222 12 H 0.193222 13 H 0.193222 14 C -0.510967 15 H 0.193222 16 H 0.193222 17 H 0.193222 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725208 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 Electronic spatial extent (au): = 603.1289 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2638 ZZ= -31.2638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8617 YYYY= -246.8617 ZZZZ= -246.8617 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750267581D+02 E-N=-1.693566635832D+03 KE= 4.978534111664D+02 Symmetry A KE= 2.853337857343D+02 Symmetry B1 KE= 7.083987514400D+01 Symmetry B2 KE= 7.083987514400D+01 Symmetry B3 KE= 7.083987514400D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376128 15.881644 3 (T2)--O -10.376128 15.881644 4 (T2)--O -10.376128 15.881644 5 (A1)--O -10.376123 15.882452 6 (A1)--O -6.808267 15.682459 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992739 1.499388 11 (T2)--O -0.890843 1.374154 12 (T2)--O -0.890843 1.374154 13 (T2)--O -0.890843 1.374154 14 (A1)--O -0.732995 1.627646 15 (T2)--O -0.633742 1.029712 16 (T2)--O -0.633742 1.029712 17 (T2)--O -0.633742 1.029712 18 (E)--O -0.602255 0.965620 19 (E)--O -0.602255 0.965620 20 (T1)--O -0.578753 1.048111 21 (T1)--O -0.578753 1.048111 22 (T1)--O -0.578753 1.048111 23 (T2)--O -0.539279 1.381443 24 (T2)--O -0.539279 1.381443 25 (T2)--O -0.539279 1.381443 26 (T2)--V -0.110055 1.504121 27 (T2)--V -0.110055 1.504121 28 (T2)--V -0.110055 1.504121 29 (A1)--V -0.101543 0.893069 30 (A1)--V -0.051001 2.726465 31 (E)--V -0.041293 0.829334 32 (E)--V -0.041293 0.829334 33 (T2)--V -0.038246 0.863002 34 (T2)--V -0.038246 0.863002 35 (T2)--V -0.038246 0.863002 36 (T2)--V 0.006367 1.143579 37 (T2)--V 0.006367 1.143579 38 (T2)--V 0.006367 1.143579 39 (T1)--V 0.025556 1.012237 40 (T1)--V 0.025556 1.012237 41 (T1)--V 0.025556 1.012237 42 (T2)--V 0.197215 1.952179 43 (T2)--V 0.197215 1.952179 44 (T2)--V 0.197215 1.952179 45 (E)--V 0.247608 1.735113 46 (E)--V 0.247608 1.735113 47 (A1)--V 0.296713 1.650412 48 (T2)--V 0.435784 1.925067 49 (T2)--V 0.435784 1.925067 50 (T2)--V 0.435784 1.925067 51 (T2)--V 0.467388 1.878558 52 (T2)--V 0.467388 1.878558 53 (T2)--V 0.467388 1.878558 54 (A1)--V 0.474023 1.859489 55 (E)--V 0.569666 1.890968 56 (E)--V 0.569666 1.890968 57 (T1)--V 0.576903 1.779501 58 (T1)--V 0.576903 1.779501 59 (T1)--V 0.576903 1.779501 60 (T2)--V 0.685453 2.264882 61 (T2)--V 0.685453 2.264882 62 (T2)--V 0.685453 2.264882 63 (T1)--V 0.697353 2.477480 64 (T1)--V 0.697353 2.477480 65 (T1)--V 0.697353 2.477480 66 (A1)--V 0.711032 2.552027 67 (T2)--V 0.716188 2.657840 68 (T2)--V 0.716188 2.657840 69 (T2)--V 0.716188 2.657840 70 (E)--V 0.741075 2.422147 71 (E)--V 0.741075 2.422147 72 (T2)--V 0.816115 2.752662 73 (T2)--V 0.816115 2.752662 74 (T2)--V 0.816115 2.752662 75 (T2)--V 1.095681 2.254644 76 (T2)--V 1.095681 2.254644 77 (T2)--V 1.095681 2.254644 78 (T1)--V 1.228257 2.454543 79 (T1)--V 1.228257 2.454543 80 (T1)--V 1.228257 2.454543 81 (A1)--V 1.238404 2.314782 82 (E)--V 1.307237 2.554018 83 (E)--V 1.307237 2.554018 84 (T2)--V 1.505771 2.729321 85 (T2)--V 1.505771 2.729321 86 (T2)--V 1.505771 2.729321 87 (A1)--V 1.751083 3.728064 88 (T1)--V 1.852304 2.841530 89 (T1)--V 1.852304 2.841530 90 (T1)--V 1.852304 2.841530 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113367 93 (E)--V 1.874287 3.113367 94 (T2)--V 1.880026 3.197113 95 (T2)--V 1.880026 3.197113 96 (T2)--V 1.880026 3.197113 97 (T1)--V 1.932665 3.277179 98 (T1)--V 1.932665 3.277179 99 (T1)--V 1.932665 3.277179 100 (T2)--V 1.965347 3.591628 101 (T2)--V 1.965347 3.591628 102 (T2)--V 1.965347 3.591628 103 (T1)--V 2.146786 3.208550 104 (T1)--V 2.146786 3.208550 105 (T1)--V 2.146786 3.208550 106 (T2)--V 2.191041 3.327878 107 (T2)--V 2.191041 3.327878 108 (T2)--V 2.191041 3.327878 109 (E)--V 2.194039 3.379145 110 (E)--V 2.194039 3.379145 111 (A1)--V 2.419612 3.507098 112 (T2)--V 2.475046 3.540404 113 (T2)--V 2.475046 3.540404 114 (T2)--V 2.475046 3.540404 115 (E)--V 2.611288 3.783863 116 (E)--V 2.611288 3.783863 117 (T1)--V 2.653594 3.780518 118 (T1)--V 2.653594 3.780518 119 (T1)--V 2.653594 3.780518 120 (T2)--V 2.673804 3.825294 121 (T2)--V 2.673804 3.825294 122 (T2)--V 2.673804 3.825294 123 (A1)--V 2.958160 5.191072 124 (T2)--V 3.006439 4.925619 125 (T2)--V 3.006439 4.925619 126 (T2)--V 3.006439 4.925619 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243268 5.075948 131 (E)--V 3.243268 5.075948 132 (T1)--V 3.251517 5.055066 133 (T1)--V 3.251517 5.055066 134 (T1)--V 3.251517 5.055066 135 (A1)--V 3.349710 10.516671 136 (A1)--V 4.262492 9.986758 137 (T2)--V 4.273419 10.005121 138 (T2)--V 4.273419 10.005121 139 (T2)--V 4.273419 10.005121 Total kinetic energy from orbitals= 4.978534111663D+02 ******************************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: Optimisation and frequency analysis for the P(CH3)4+ cation Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46653 3 P 1 S Val( 3S) 1.03687 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50112 5 P 1 S Ryd( 5S) 0.00000 3.25253 6 P 1 px Cor( 2p) 1.99983 -4.96019 7 P 1 px Val( 3p) 0.75042 -0.24743 8 P 1 px Ryd( 4p) 0.00056 0.22889 9 P 1 py Cor( 2p) 1.99983 -4.96019 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22889 12 P 1 pz Cor( 2p) 1.99983 -4.96019 13 P 1 pz Val( 3p) 0.75042 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22889 15 P 1 dxy Ryd( 3d) 0.01133 0.87832 16 P 1 dxz Ryd( 3d) 0.01133 0.87832 17 P 1 dyz Ryd( 3d) 0.01133 0.87832 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65130 19 P 1 dz2 Ryd( 3d) 0.00448 0.65130 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.28200 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28200 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28200 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23933 31 C 2 dxz Ryd( 3d) 0.00094 2.23933 32 C 2 dyz Ryd( 3d) 0.00094 2.23933 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75461 34 C 2 dz2 Ryd( 3d) 0.00010 1.75461 35 H 3 S Val( 1S) 0.70112 -0.07626 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00017 2.37132 38 H 3 py Ryd( 2p) 0.00017 2.37132 39 H 3 pz Ryd( 2p) 0.00014 2.35308 40 H 4 S Val( 1S) 0.70112 -0.07626 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00014 2.35308 43 H 4 py Ryd( 2p) 0.00017 2.37132 44 H 4 pz Ryd( 2p) 0.00017 2.37132 45 H 5 S Val( 1S) 0.70112 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00017 2.37132 48 H 5 py Ryd( 2p) 0.00014 2.35308 49 H 5 pz Ryd( 2p) 0.00017 2.37132 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.28200 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28200 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28200 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23933 61 C 6 dxz Ryd( 3d) 0.00094 2.23933 62 C 6 dyz Ryd( 3d) 0.00094 2.23933 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75461 64 C 6 dz2 Ryd( 3d) 0.00010 1.75461 65 H 7 S Val( 1S) 0.70112 -0.07626 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37132 68 H 7 py Ryd( 2p) 0.00014 2.35308 69 H 7 pz Ryd( 2p) 0.00017 2.37132 70 H 8 S Val( 1S) 0.70112 -0.07626 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37132 73 H 8 py Ryd( 2p) 0.00017 2.37132 74 H 8 pz Ryd( 2p) 0.00014 2.35308 75 H 9 S Val( 1S) 0.70112 -0.07626 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35308 78 H 9 py Ryd( 2p) 0.00017 2.37132 79 H 9 pz Ryd( 2p) 0.00017 2.37132 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10822 84 C 10 px Val( 2p) 1.28200 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28200 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28200 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23933 91 C 10 dxz Ryd( 3d) 0.00094 2.23933 92 C 10 dyz Ryd( 3d) 0.00094 2.23933 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75461 94 C 10 dz2 Ryd( 3d) 0.00010 1.75461 95 H 11 S Val( 1S) 0.70112 -0.07626 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35308 98 H 11 py Ryd( 2p) 0.00017 2.37132 99 H 11 pz Ryd( 2p) 0.00017 2.37132 100 H 12 S Val( 1S) 0.70112 -0.07626 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37132 103 H 12 py Ryd( 2p) 0.00014 2.35308 104 H 12 pz Ryd( 2p) 0.00017 2.37132 105 H 13 S Val( 1S) 0.70112 -0.07626 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37132 108 H 13 py Ryd( 2p) 0.00017 2.37132 109 H 13 pz Ryd( 2p) 0.00014 2.35308 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.28200 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28200 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28200 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23933 121 C 14 dxz Ryd( 3d) 0.00094 2.23933 122 C 14 dyz Ryd( 3d) 0.00094 2.23933 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75461 124 C 14 dz2 Ryd( 3d) 0.00010 1.75461 125 H 15 S Val( 1S) 0.70112 -0.07626 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00017 2.37132 128 H 15 py Ryd( 2p) 0.00017 2.37132 129 H 15 pz Ryd( 2p) 0.00014 2.35308 130 H 16 S Val( 1S) 0.70112 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00014 2.35308 133 H 16 py Ryd( 2p) 0.00017 2.37132 134 H 16 pz Ryd( 2p) 0.00017 2.37132 135 H 17 S Val( 1S) 0.70112 -0.07626 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00017 2.37132 138 H 17 py Ryd( 2p) 0.00014 2.35308 139 H 17 pz Ryd( 2p) 0.00017 2.37132 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66706 9.99814 3.28813 0.04667 13.33294 C 2 -1.06026 1.99942 5.05202 0.00882 7.06026 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06026 1.99942 5.05202 0.00882 7.06026 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06026 1.99942 5.05202 0.00882 7.06026 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.89( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.89( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.89( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.89( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78613 124(g),126(g),127(g),128(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 124(g),125(g),127(g),130(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 126(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 125(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46628 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85500 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50085 32. RY*( 7) P 1 0.00048 0.22988 33. RY*( 8) P 1 0.00048 0.22988 34. RY*( 9) P 1 0.00048 0.22988 35. RY*( 10) P 1 0.00000 3.25253 36. RY*( 1) C 2 0.00114 0.96567 37. RY*( 2) C 2 0.00094 0.65363 38. RY*( 3) C 2 0.00094 0.65363 39. RY*( 4) C 2 0.00016 0.83836 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 2.03305 42. RY*( 7) C 2 0.00001 2.04852 43. RY*( 8) C 2 0.00001 2.05969 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56858 47. RY*( 2) H 3 0.00007 2.06277 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81557 50. RY*( 1) H 4 0.00059 0.56858 51. RY*( 2) H 4 0.00007 2.06277 52. RY*( 3) H 4 0.00005 2.14037 53. RY*( 4) H 4 0.00000 2.81557 54. RY*( 1) H 5 0.00059 0.56858 55. RY*( 2) H 5 0.00007 2.06277 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81557 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65363 60. RY*( 3) C 6 0.00094 0.65363 61. RY*( 4) C 6 0.00016 0.83836 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 2.03305 64. RY*( 7) C 6 0.00001 2.04852 65. RY*( 8) C 6 0.00001 2.05969 66. RY*( 9) C 6 0.00001 1.74779 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56858 69. RY*( 2) H 7 0.00007 2.06277 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81557 72. RY*( 1) H 8 0.00059 0.56858 73. RY*( 2) H 8 0.00007 2.06277 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81557 76. RY*( 1) H 9 0.00059 0.56858 77. RY*( 2) H 9 0.00007 2.06277 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81557 80. RY*( 1) C 10 0.00114 0.96567 81. RY*( 2) C 10 0.00094 0.65363 82. RY*( 3) C 10 0.00094 0.65363 83. RY*( 4) C 10 0.00016 0.83836 84. RY*( 5) C 10 0.00001 4.05532 85. RY*( 6) C 10 0.00001 2.03305 86. RY*( 7) C 10 0.00001 2.04852 87. RY*( 8) C 10 0.00001 2.05969 88. RY*( 9) C 10 0.00001 1.74779 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00007 2.06277 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81557 94. RY*( 1) H 12 0.00059 0.56858 95. RY*( 2) H 12 0.00007 2.06277 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81557 98. RY*( 1) H 13 0.00059 0.56858 99. RY*( 2) H 13 0.00007 2.06277 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81557 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65363 104. RY*( 3) C 14 0.00094 0.65363 105. RY*( 4) C 14 0.00016 0.83836 106. RY*( 5) C 14 0.00001 4.05532 107. RY*( 6) C 14 0.00001 2.03305 108. RY*( 7) C 14 0.00001 2.04852 109. RY*( 8) C 14 0.00001 2.05969 110. RY*( 9) C 14 0.00001 1.74779 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56858 113. RY*( 2) H 15 0.00007 2.06277 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81557 116. RY*( 1) H 16 0.00059 0.56858 117. RY*( 2) H 16 0.00007 2.06277 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81557 120. RY*( 1) H 17 0.00059 0.56858 121. RY*( 2) H 17 0.00007 2.06277 122. RY*( 3) H 17 0.00005 2.14037 123. RY*( 4) H 17 0.00000 2.81557 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03227 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27755 129. BD*( 1) C 2 - H 4 0.00439 0.27755 130. BD*( 1) C 2 - H 5 0.00439 0.27755 131. BD*( 1) C 6 - H 7 0.00439 0.27755 132. BD*( 1) C 6 - H 8 0.00439 0.27755 133. BD*( 1) C 6 - H 9 0.00439 0.27755 134. BD*( 1) C 10 - H 11 0.00439 0.27755 135. BD*( 1) C 10 - H 12 0.00439 0.27755 136. BD*( 1) C 10 - H 13 0.00439 0.27755 137. BD*( 1) C 14 - H 15 0.00439 0.27755 138. BD*( 1) C 14 - H 16 0.00439 0.27755 139. BD*( 1) C 14 - H 17 0.00439 0.27755 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| AAB1817|17-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom =connectivity integral=grid=ultrafine||Optimisation and frequency anal ysis for the P(CH3)4+ cation||1,1|P,0.,-0.000000001,0.0000000012|C,-0. 0000000012,-0.0000000063,1.8164107804|H,-0.0000000008,1.0278623386,2.1 890651642|H,-0.8901549051,-0.5139311798,2.189065159|H,0.8901549014,-0. 513931181,2.1890651603|C,-0.0000000007,-1.7125285051,-0.6054702636|H,- 0.8901549046,-2.2351808161,-0.245149436|H,0.,-1.7212496394,-1.69876630 39|H,0.8901549019,-2.2351808173,-0.2451494348|C,-1.4830931898,0.856264 2547,-0.6054702571|H,-1.490645916,1.8884871685,-0.2451494243|H,-1.4906 459157,0.8606248267,-1.6987662973|H,-2.3808008203,0.3466936501,-0.2451 494294|C,1.4830931918,0.8562642527,-0.605470255|H,2.3808008211,0.34669 36469,-0.2451494262|H,1.4906459192,0.8606248247,-1.6987662952|H,1.4906 459189,1.8884871665,-0.2451494222||Version=EM64W-G09RevD.01|State=1-A1 |HF=-500.8270304|RMSD=4.838e-009|RMSF=1.472e-005|Dipole=0.,0.,0.|Quadr upole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 14:23:16 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk" ----------------------------------------------------------- Optimisation and frequency analysis for the P(CH3)4+ cation ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,-0.000000001,0.0000000012 C,0,-0.0000000012,-0.0000000063,1.8164107804 H,0,-0.0000000008,1.0278623386,2.1890651642 H,0,-0.8901549051,-0.5139311798,2.189065159 H,0,0.8901549014,-0.513931181,2.1890651603 C,0,-0.0000000007,-1.7125285051,-0.6054702636 H,0,-0.8901549046,-2.2351808161,-0.245149436 H,0,0.,-1.7212496394,-1.6987663039 H,0,0.8901549019,-2.2351808173,-0.2451494348 C,0,-1.4830931898,0.8562642547,-0.6054702571 H,0,-1.490645916,1.8884871685,-0.2451494243 H,0,-1.4906459157,0.8606248267,-1.6987662973 H,0,-2.3808008203,0.3466936501,-0.2451494294 C,0,1.4830931918,0.8562642527,-0.605470255 H,0,2.3808008211,0.3466936469,-0.2451494262 H,0,1.4906459192,0.8606248247,-1.6987662952 H,0,1.4906459189,1.8884871665,-0.2451494222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8164 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8164 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9283 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.9283 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.9283 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.0103 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.0103 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.0103 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.9283 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.9283 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.9283 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.0103 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0103 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0103 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.9283 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.9283 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.9283 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.0103 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.0103 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.0103 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.9283 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.9283 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 109.9283 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0103 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.0103 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.0103 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -60.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.0 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.0 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 60.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.0 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.0 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 60.0 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -60.0 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 0.000000 1.027862 2.189065 4 1 0 -0.890155 -0.513931 2.189065 5 1 0 0.890155 -0.513931 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 -1.483093 0.856264 -0.605470 11 1 0 -1.490646 1.888487 -0.245149 12 1 0 -1.490646 0.860625 -1.698766 13 1 0 -2.380801 0.346694 -0.245149 14 6 0 1.483093 0.856264 -0.605470 15 1 0 2.380801 0.346694 -0.245149 16 1 0 1.490646 0.860625 -1.698766 17 1 0 1.490646 1.888487 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.913971 3.168350 3.168350 7 H 2.418369 3.168350 4.167161 2.981292 3.472406 8 H 2.418369 3.913971 4.761602 4.167161 4.167161 9 H 2.418369 3.168350 4.167161 3.472406 2.981292 10 C 1.816411 2.966186 3.168350 3.168350 3.913971 11 H 2.418369 3.168350 2.981292 3.472406 4.167161 12 H 2.418369 3.913971 4.167161 4.167161 4.761602 13 H 2.418369 3.168350 3.472406 2.981292 4.167161 14 C 1.816411 2.966186 3.168350 3.913971 3.168350 15 H 2.418369 3.168350 3.472406 4.167161 2.981292 16 H 2.418369 3.913971 4.167161 4.761602 4.167161 17 H 2.418369 3.168350 2.981292 4.167161 3.472406 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.168350 3.168350 3.913971 0.000000 11 H 3.913971 4.167161 4.167161 4.761602 1.093331 12 H 3.168350 3.472406 2.981292 4.167161 1.093331 13 H 3.168350 2.981292 3.472406 4.167161 1.093331 14 C 2.966186 3.913971 3.168350 3.168350 2.966186 15 H 3.168350 4.167161 3.472406 2.981292 3.913971 16 H 3.168350 4.167161 2.981292 3.472406 3.168350 17 H 3.913971 4.761602 4.167161 4.167161 3.168350 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 4.167161 4.167161 4.761602 1.093331 0.000000 16 H 3.472406 2.981292 4.167161 1.093331 1.780310 17 H 2.981292 3.472406 4.167161 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 1.683480 0.424611 4 1 0 0.424611 1.683480 1.683480 5 1 0 1.683480 0.424611 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088983 3.3088983 3.3088983 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 262.6750267581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\aab1817_pcat_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -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 0.10545231D+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= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-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= 4.73D-04 4.36D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-13 8.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19721 0.19721 0.19721 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19104 2.19104 2.19104 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00051 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 9 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00264 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00264 0.00000 13 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 19 5YZ 0.00000 0.00000 0.00005 0.00000 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 23 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 24 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00047 0.00027 0.00135 27 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 28 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 29 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 30 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 31 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 32 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 33 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 34 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 35 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 36 2S -0.00033 0.00157 0.00082 0.00082 0.00047 37 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 38 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 39 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 40 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 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0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00026 133 3PY 0.00000 0.00000 0.00028 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00005 0.00004 0.00000 0.20910 136 2S -0.00885 0.00013 0.00008 0.00000 0.08934 137 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00026 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21060 7 3PX 0.79623 8 3PY 0.79623 9 3PZ 0.79623 10 4S 0.14949 11 4PX 0.13212 12 4PY 0.13212 13 4PZ 0.13212 14 5XX 0.00065 15 5YY 0.00065 16 5ZZ 0.00065 17 5XY 0.05764 18 5XZ 0.05764 19 5YZ 0.05764 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.71154 23 2PY 0.71154 24 2PZ 0.71154 25 3S 0.69087 26 3PX 0.34143 27 3PY 0.34143 28 3PZ 0.34143 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51536 36 2S 0.27860 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51536 41 2S 0.27860 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51536 46 2S 0.27860 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.71154 53 2PY 0.71154 54 2PZ 0.71154 55 3S 0.69087 56 3PX 0.34143 57 3PY 0.34143 58 3PZ 0.34143 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51536 66 2S 0.27860 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51536 71 2S 0.27860 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51536 76 2S 0.27860 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.71154 83 2PY 0.71154 84 2PZ 0.71154 85 3S 0.69087 86 3PX 0.34143 87 3PY 0.34143 88 3PZ 0.34143 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51536 96 2S 0.27860 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51536 101 2S 0.27860 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51536 106 2S 0.27860 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.71154 113 2PY 0.71154 114 2PZ 0.71154 115 3S 0.69087 116 3PX 0.34143 117 3PY 0.34143 118 3PZ 0.34143 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51536 126 2S 0.27860 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51536 131 2S 0.27860 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51536 136 2S 0.27860 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150926 0.345274 -0.021436 -0.021436 -0.021436 0.345274 2 C 0.345274 5.135734 0.377506 0.377506 0.377506 -0.032265 3 H -0.021436 0.377506 0.484061 -0.016360 -0.016360 0.001668 4 H -0.021436 0.377506 -0.016360 0.484061 -0.016360 -0.001795 5 H -0.021436 0.377506 -0.016360 -0.016360 0.484061 -0.001795 6 C 0.345274 -0.032265 0.001668 -0.001795 -0.001795 5.135734 7 H -0.021436 -0.001795 0.000006 0.000785 -0.000137 0.377506 8 H -0.021436 0.001668 -0.000029 0.000006 0.000006 0.377506 9 H -0.021436 -0.001795 0.000006 -0.000137 0.000785 0.377506 10 C 0.345274 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 11 H -0.021436 -0.001795 0.000785 -0.000137 0.000006 0.001668 12 H -0.021436 0.001668 0.000006 0.000006 -0.000029 -0.001795 13 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 -0.001795 14 C 0.345274 -0.032265 -0.001795 0.001668 -0.001795 -0.032265 15 H -0.021436 -0.001795 -0.000137 0.000006 0.000785 -0.001795 16 H -0.021436 0.001668 0.000006 -0.000029 0.000006 -0.001795 17 H -0.021436 -0.001795 0.000785 0.000006 -0.000137 0.001668 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021436 0.345274 -0.021436 -0.021436 2 C -0.001795 0.001668 -0.001795 -0.032265 -0.001795 0.001668 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 4 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 5 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 6 C 0.377506 0.377506 0.377506 -0.032265 0.001668 -0.001795 7 H 0.484061 -0.016360 -0.016360 -0.001795 0.000006 -0.000137 8 H -0.016360 0.484061 -0.016360 -0.001795 0.000006 0.000785 9 H -0.016360 -0.016360 0.484061 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135734 0.377506 0.377506 11 H 0.000006 0.000006 -0.000029 0.377506 0.484061 -0.016360 12 H -0.000137 0.000785 0.000006 0.377506 -0.016360 0.484061 13 H 0.000785 -0.000137 0.000006 0.377506 -0.016360 -0.016360 14 C 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021436 0.345274 -0.021436 -0.021436 -0.021436 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000785 0.001668 0.000006 -0.000029 0.000006 5 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 6 C -0.001795 -0.032265 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377506 -0.032265 0.001668 -0.001795 -0.001795 11 H -0.016360 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016360 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484061 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135734 0.377506 0.377506 0.377506 15 H -0.000029 0.377506 0.484061 -0.016360 -0.016360 16 H 0.000006 0.377506 -0.016360 0.484061 -0.016360 17 H 0.000006 0.377506 -0.016360 -0.016360 0.484061 Mulliken charges: 1 1 P 0.725208 2 C -0.510967 3 H 0.193222 4 H 0.193222 5 H 0.193222 6 C -0.510967 7 H 0.193222 8 H 0.193222 9 H 0.193222 10 C -0.510967 11 H 0.193222 12 H 0.193222 13 H 0.193222 14 C -0.510967 15 H 0.193222 16 H 0.193222 17 H 0.193222 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725208 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 APT charges: 1 1 P 1.252895 2 C -0.269652 3 H 0.068809 4 H 0.068809 5 H 0.068809 6 C -0.269652 7 H 0.068809 8 H 0.068809 9 H 0.068809 10 C -0.269652 11 H 0.068809 12 H 0.068809 13 H 0.068809 14 C -0.269652 15 H 0.068809 16 H 0.068809 17 H 0.068809 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252895 2 C -0.063224 6 C -0.063224 10 C -0.063224 14 C -0.063224 Electronic spatial extent (au): = 603.1289 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2638 ZZ= -31.2638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8617 YYYY= -246.8617 ZZZZ= -246.8617 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3993 XXZZ= -74.3993 YYZZ= -74.3993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750267581D+02 E-N=-1.693566636620D+03 KE= 4.978534114794D+02 Symmetry A KE= 2.853337858809D+02 Symmetry B1 KE= 7.083987519951D+01 Symmetry B2 KE= 7.083987519951D+01 Symmetry B3 KE= 7.083987519951D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342852 106.043707 2 (T2)--O -10.376128 15.881644 3 (T2)--O -10.376128 15.881644 4 (T2)--O -10.376128 15.881644 5 (A1)--O -10.376123 15.882452 6 (A1)--O -6.808267 15.682459 7 (T2)--O -4.969810 14.704873 8 (T2)--O -4.969810 14.704873 9 (T2)--O -4.969810 14.704873 10 (A1)--O -0.992739 1.499388 11 (T2)--O -0.890843 1.374154 12 (T2)--O -0.890843 1.374154 13 (T2)--O -0.890843 1.374154 14 (A1)--O -0.732995 1.627646 15 (T2)--O -0.633742 1.029712 16 (T2)--O -0.633742 1.029712 17 (T2)--O -0.633742 1.029712 18 (E)--O -0.602255 0.965620 19 (E)--O -0.602255 0.965620 20 (T1)--O -0.578753 1.048111 21 (T1)--O -0.578753 1.048111 22 (T1)--O -0.578753 1.048111 23 (T2)--O -0.539279 1.381443 24 (T2)--O -0.539279 1.381443 25 (T2)--O -0.539279 1.381443 26 (T2)--V -0.110055 1.504121 27 (T2)--V -0.110055 1.504121 28 (T2)--V -0.110055 1.504121 29 (A1)--V -0.101543 0.893069 30 (A1)--V -0.051001 2.726465 31 (E)--V -0.041293 0.829334 32 (E)--V -0.041293 0.829334 33 (T2)--V -0.038246 0.863002 34 (T2)--V -0.038246 0.863002 35 (T2)--V -0.038246 0.863002 36 (T2)--V 0.006367 1.143579 37 (T2)--V 0.006367 1.143579 38 (T2)--V 0.006367 1.143579 39 (T1)--V 0.025556 1.012237 40 (T1)--V 0.025556 1.012237 41 (T1)--V 0.025556 1.012237 42 (T2)--V 0.197214 1.952179 43 (T2)--V 0.197214 1.952179 44 (T2)--V 0.197214 1.952179 45 (E)--V 0.247608 1.735113 46 (E)--V 0.247608 1.735113 47 (A1)--V 0.296713 1.650412 48 (T2)--V 0.435784 1.925067 49 (T2)--V 0.435784 1.925067 50 (T2)--V 0.435784 1.925067 51 (T2)--V 0.467388 1.878559 52 (T2)--V 0.467388 1.878559 53 (T2)--V 0.467388 1.878559 54 (A1)--V 0.474023 1.859489 55 (E)--V 0.569666 1.890968 56 (E)--V 0.569666 1.890968 57 (T1)--V 0.576903 1.779501 58 (T1)--V 0.576903 1.779501 59 (T1)--V 0.576903 1.779501 60 (T2)--V 0.685453 2.264882 61 (T2)--V 0.685453 2.264882 62 (T2)--V 0.685453 2.264882 63 (T1)--V 0.697353 2.477480 64 (T1)--V 0.697353 2.477480 65 (T1)--V 0.697353 2.477480 66 (A1)--V 0.711032 2.552027 67 (T2)--V 0.716188 2.657840 68 (T2)--V 0.716188 2.657840 69 (T2)--V 0.716188 2.657840 70 (E)--V 0.741075 2.422147 71 (E)--V 0.741075 2.422147 72 (T2)--V 0.816115 2.752662 73 (T2)--V 0.816115 2.752662 74 (T2)--V 0.816115 2.752662 75 (T2)--V 1.095681 2.254644 76 (T2)--V 1.095681 2.254644 77 (T2)--V 1.095681 2.254644 78 (T1)--V 1.228257 2.454543 79 (T1)--V 1.228257 2.454543 80 (T1)--V 1.228257 2.454543 81 (A1)--V 1.238404 2.314782 82 (E)--V 1.307237 2.554018 83 (E)--V 1.307237 2.554018 84 (T2)--V 1.505771 2.729321 85 (T2)--V 1.505771 2.729321 86 (T2)--V 1.505771 2.729321 87 (A1)--V 1.751083 3.728064 88 (T1)--V 1.852304 2.841530 89 (T1)--V 1.852304 2.841530 90 (T1)--V 1.852304 2.841530 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113367 93 (E)--V 1.874287 3.113367 94 (T2)--V 1.880026 3.197113 95 (T2)--V 1.880026 3.197113 96 (T2)--V 1.880026 3.197113 97 (T1)--V 1.932665 3.277179 98 (T1)--V 1.932665 3.277179 99 (T1)--V 1.932665 3.277179 100 (T2)--V 1.965347 3.591628 101 (T2)--V 1.965347 3.591628 102 (T2)--V 1.965347 3.591628 103 (T1)--V 2.146786 3.208550 104 (T1)--V 2.146786 3.208550 105 (T1)--V 2.146786 3.208550 106 (T2)--V 2.191041 3.327878 107 (T2)--V 2.191041 3.327878 108 (T2)--V 2.191041 3.327878 109 (E)--V 2.194039 3.379145 110 (E)--V 2.194039 3.379145 111 (A1)--V 2.419612 3.507098 112 (T2)--V 2.475046 3.540404 113 (T2)--V 2.475046 3.540404 114 (T2)--V 2.475046 3.540404 115 (E)--V 2.611288 3.783863 116 (E)--V 2.611288 3.783863 117 (T1)--V 2.653594 3.780518 118 (T1)--V 2.653594 3.780518 119 (T1)--V 2.653594 3.780518 120 (T2)--V 2.673804 3.825294 121 (T2)--V 2.673804 3.825294 122 (T2)--V 2.673804 3.825294 123 (A1)--V 2.958160 5.191072 124 (T2)--V 3.006439 4.925619 125 (T2)--V 3.006439 4.925619 126 (T2)--V 3.006439 4.925619 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243268 5.075948 131 (E)--V 3.243268 5.075948 132 (T1)--V 3.251517 5.055066 133 (T1)--V 3.251517 5.055066 134 (T1)--V 3.251517 5.055066 135 (A1)--V 3.349710 10.516671 136 (A1)--V 4.262492 9.986758 137 (T2)--V 4.273419 10.005121 138 (T2)--V 4.273419 10.005121 139 (T2)--V 4.273419 10.005121 Total kinetic energy from orbitals= 4.978534114794D+02 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 ******************************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: Optimisation and frequency analysis for the P(CH3)4+ cation Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46653 3 P 1 S Val( 3S) 1.03687 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50112 5 P 1 S Ryd( 5S) 0.00000 3.25253 6 P 1 px Cor( 2p) 1.99983 -4.96019 7 P 1 px Val( 3p) 0.75042 -0.24743 8 P 1 px Ryd( 4p) 0.00056 0.22889 9 P 1 py Cor( 2p) 1.99983 -4.96019 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22889 12 P 1 pz Cor( 2p) 1.99983 -4.96019 13 P 1 pz Val( 3p) 0.75042 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22889 15 P 1 dxy Ryd( 3d) 0.01133 0.87832 16 P 1 dxz Ryd( 3d) 0.01133 0.87832 17 P 1 dyz Ryd( 3d) 0.01133 0.87832 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65130 19 P 1 dz2 Ryd( 3d) 0.00448 0.65130 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.28200 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28200 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28200 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23933 31 C 2 dxz Ryd( 3d) 0.00094 2.23933 32 C 2 dyz Ryd( 3d) 0.00094 2.23933 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75461 34 C 2 dz2 Ryd( 3d) 0.00010 1.75461 35 H 3 S Val( 1S) 0.70112 -0.07626 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00017 2.37132 38 H 3 py Ryd( 2p) 0.00017 2.37132 39 H 3 pz Ryd( 2p) 0.00014 2.35308 40 H 4 S Val( 1S) 0.70112 -0.07626 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00014 2.35308 43 H 4 py Ryd( 2p) 0.00017 2.37132 44 H 4 pz Ryd( 2p) 0.00017 2.37132 45 H 5 S Val( 1S) 0.70112 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00017 2.37132 48 H 5 py Ryd( 2p) 0.00014 2.35308 49 H 5 pz Ryd( 2p) 0.00017 2.37132 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.28200 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28200 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28200 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23933 61 C 6 dxz Ryd( 3d) 0.00094 2.23933 62 C 6 dyz Ryd( 3d) 0.00094 2.23933 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75461 64 C 6 dz2 Ryd( 3d) 0.00010 1.75461 65 H 7 S Val( 1S) 0.70112 -0.07626 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37132 68 H 7 py Ryd( 2p) 0.00014 2.35308 69 H 7 pz Ryd( 2p) 0.00017 2.37132 70 H 8 S Val( 1S) 0.70112 -0.07626 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37132 73 H 8 py Ryd( 2p) 0.00017 2.37132 74 H 8 pz Ryd( 2p) 0.00014 2.35308 75 H 9 S Val( 1S) 0.70112 -0.07626 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35308 78 H 9 py Ryd( 2p) 0.00017 2.37132 79 H 9 pz Ryd( 2p) 0.00017 2.37132 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10822 84 C 10 px Val( 2p) 1.28200 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28200 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28200 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23933 91 C 10 dxz Ryd( 3d) 0.00094 2.23933 92 C 10 dyz Ryd( 3d) 0.00094 2.23933 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75461 94 C 10 dz2 Ryd( 3d) 0.00010 1.75461 95 H 11 S Val( 1S) 0.70112 -0.07626 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35308 98 H 11 py Ryd( 2p) 0.00017 2.37132 99 H 11 pz Ryd( 2p) 0.00017 2.37132 100 H 12 S Val( 1S) 0.70112 -0.07626 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37132 103 H 12 py Ryd( 2p) 0.00014 2.35308 104 H 12 pz Ryd( 2p) 0.00017 2.37132 105 H 13 S Val( 1S) 0.70112 -0.07626 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37132 108 H 13 py Ryd( 2p) 0.00017 2.37132 109 H 13 pz Ryd( 2p) 0.00014 2.35308 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.28200 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28200 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28200 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23933 121 C 14 dxz Ryd( 3d) 0.00094 2.23933 122 C 14 dyz Ryd( 3d) 0.00094 2.23933 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75461 124 C 14 dz2 Ryd( 3d) 0.00010 1.75461 125 H 15 S Val( 1S) 0.70112 -0.07626 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00017 2.37132 128 H 15 py Ryd( 2p) 0.00017 2.37132 129 H 15 pz Ryd( 2p) 0.00014 2.35308 130 H 16 S Val( 1S) 0.70112 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00014 2.35308 133 H 16 py Ryd( 2p) 0.00017 2.37132 134 H 16 pz Ryd( 2p) 0.00017 2.37132 135 H 17 S Val( 1S) 0.70112 -0.07626 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00017 2.37132 138 H 17 py Ryd( 2p) 0.00014 2.35308 139 H 17 pz Ryd( 2p) 0.00017 2.37132 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66706 9.99814 3.28813 0.04667 13.33294 C 2 -1.06026 1.99942 5.05202 0.00882 7.06026 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06026 1.99942 5.05202 0.00882 7.06026 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06026 1.99942 5.05202 0.00882 7.06026 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.89( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.89( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.89( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.89( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78613 124(g),126(g),127(g),128(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 124(g),125(g),127(g),130(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 126(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 125(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46628 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85500 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50085 32. RY*( 7) P 1 0.00048 0.22988 33. RY*( 8) P 1 0.00048 0.22988 34. RY*( 9) P 1 0.00048 0.22988 35. RY*( 10) P 1 0.00000 3.25253 36. RY*( 1) C 2 0.00114 0.96567 37. RY*( 2) C 2 0.00094 0.65363 38. RY*( 3) C 2 0.00094 0.65363 39. RY*( 4) C 2 0.00016 0.83836 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 2.03305 42. RY*( 7) C 2 0.00001 2.04852 43. RY*( 8) C 2 0.00001 2.05969 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56858 47. RY*( 2) H 3 0.00007 2.06277 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81557 50. RY*( 1) H 4 0.00059 0.56858 51. RY*( 2) H 4 0.00007 2.06277 52. RY*( 3) H 4 0.00005 2.14037 53. RY*( 4) H 4 0.00000 2.81557 54. RY*( 1) H 5 0.00059 0.56858 55. RY*( 2) H 5 0.00007 2.06277 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81557 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65363 60. RY*( 3) C 6 0.00094 0.65363 61. RY*( 4) C 6 0.00016 0.83836 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 2.03305 64. RY*( 7) C 6 0.00001 2.04852 65. RY*( 8) C 6 0.00001 2.05969 66. RY*( 9) C 6 0.00001 1.74779 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56858 69. RY*( 2) H 7 0.00007 2.06277 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81557 72. RY*( 1) H 8 0.00059 0.56858 73. RY*( 2) H 8 0.00007 2.06277 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81557 76. RY*( 1) H 9 0.00059 0.56858 77. RY*( 2) H 9 0.00007 2.06277 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81557 80. RY*( 1) C 10 0.00114 0.96567 81. RY*( 2) C 10 0.00094 0.65363 82. RY*( 3) C 10 0.00094 0.65363 83. RY*( 4) C 10 0.00016 0.83836 84. RY*( 5) C 10 0.00001 4.05532 85. RY*( 6) C 10 0.00001 2.03305 86. RY*( 7) C 10 0.00001 2.04852 87. RY*( 8) C 10 0.00001 2.05969 88. RY*( 9) C 10 0.00001 1.74779 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00007 2.06277 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81557 94. RY*( 1) H 12 0.00059 0.56858 95. RY*( 2) H 12 0.00007 2.06277 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81557 98. RY*( 1) H 13 0.00059 0.56858 99. RY*( 2) H 13 0.00007 2.06277 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81557 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65363 104. RY*( 3) C 14 0.00094 0.65363 105. RY*( 4) C 14 0.00016 0.83836 106. RY*( 5) C 14 0.00001 4.05532 107. RY*( 6) C 14 0.00001 2.03305 108. RY*( 7) C 14 0.00001 2.04852 109. RY*( 8) C 14 0.00001 2.05969 110. RY*( 9) C 14 0.00001 1.74779 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56858 113. RY*( 2) H 15 0.00007 2.06277 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81557 116. RY*( 1) H 16 0.00059 0.56858 117. RY*( 2) H 16 0.00007 2.06277 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81557 120. RY*( 1) H 17 0.00059 0.56858 121. RY*( 2) H 17 0.00007 2.06277 122. RY*( 3) H 17 0.00005 2.14037 123. RY*( 4) H 17 0.00000 2.81557 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03227 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27755 129. BD*( 1) C 2 - H 4 0.00439 0.27755 130. BD*( 1) C 2 - H 5 0.00439 0.27755 131. BD*( 1) C 6 - H 7 0.00439 0.27755 132. BD*( 1) C 6 - H 8 0.00439 0.27755 133. BD*( 1) C 6 - H 9 0.00439 0.27755 134. BD*( 1) C 10 - H 11 0.00439 0.27755 135. BD*( 1) C 10 - H 12 0.00439 0.27755 136. BD*( 1) C 10 - H 13 0.00439 0.27755 137. BD*( 1) C 14 - H 15 0.00439 0.27755 138. BD*( 1) C 14 - H 16 0.00439 0.27755 139. BD*( 1) C 14 - H 17 0.00439 0.27755 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0016 0.0011 25.3087 25.3087 25.3087 Low frequencies --- 161.2549 195.7495 195.7495 Diagonal vibrational polarizability: 3.5293529 3.5293529 3.5293529 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 -- 161.2549 195.7494 195.7494 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 3 1 0.20 -0.20 0.00 -0.30 0.30 0.00 0.01 -0.01 -0.04 4 1 0.00 0.20 -0.20 -0.02 -0.27 0.28 0.02 0.03 -0.03 5 1 -0.20 0.00 0.20 0.28 0.02 -0.28 0.01 0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 7 1 0.20 0.00 0.20 0.28 0.02 0.29 0.01 0.02 0.01 8 1 -0.20 0.20 0.00 -0.30 0.30 0.00 0.01 -0.01 0.04 9 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.28 0.02 0.03 0.03 10 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 11 1 0.00 0.20 0.20 0.02 -0.01 -0.01 -0.02 0.28 0.28 12 1 0.20 0.00 -0.20 0.03 -0.02 -0.03 0.28 -0.02 -0.28 13 1 -0.20 -0.20 0.00 -0.01 -0.01 -0.04 -0.30 -0.30 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.01 -0.02 0.04 -0.30 -0.30 0.00 16 1 0.00 -0.20 0.20 0.02 0.00 0.00 -0.02 0.28 -0.28 17 1 -0.20 0.00 -0.20 0.03 -0.02 0.04 0.28 -0.02 0.28 4 5 6 T1 E E Frequencies -- 195.7494 223.1027 223.1027 Red. masses -- 1.0255 2.3417 2.3417 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 -0.19 0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 0.03 -0.22 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 5 1 0.22 -0.03 -0.22 -0.15 -0.15 0.15 -0.09 0.25 0.09 6 6 -0.01 0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 -0.21 0.03 -0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 0.18 -0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 -0.03 0.21 0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 10 6 0.01 0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 11 1 0.03 0.21 0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 12 1 0.21 0.03 -0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 13 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 14 6 -0.01 -0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 15 1 0.18 0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 16 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 17 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 7 8 9 T2 T2 T2 Frequencies -- 271.0723 271.0723 271.0723 Red. masses -- 2.4777 2.4777 2.4777 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7724 1.7724 1.7724 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.09 -0.01 0.09 -0.09 0.00 2 6 0.10 0.10 -0.04 0.02 0.02 0.14 -0.11 0.11 0.00 3 1 0.01 0.01 -0.23 0.10 0.10 0.29 -0.18 0.18 0.00 4 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 -0.31 0.04 -0.14 5 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 -0.04 0.31 0.14 6 6 -0.10 -0.10 -0.06 0.04 0.04 -0.13 -0.11 0.11 0.00 7 1 -0.20 -0.20 -0.07 -0.02 -0.03 -0.14 -0.04 0.31 -0.14 8 1 0.01 0.01 -0.27 0.10 0.10 -0.25 -0.18 0.18 0.00 9 1 -0.20 -0.20 -0.07 -0.02 -0.02 -0.14 -0.31 0.04 0.14 10 6 0.09 -0.11 -0.05 -0.11 -0.10 0.00 0.03 -0.03 0.14 11 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.13 -0.04 0.04 0.14 12 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 -0.04 0.04 0.14 13 1 -0.01 -0.02 -0.25 -0.18 -0.18 0.02 0.10 -0.10 0.27 14 6 -0.11 0.09 -0.05 -0.10 -0.11 0.00 0.03 -0.03 -0.14 15 1 -0.02 -0.01 -0.25 -0.18 -0.18 0.02 0.10 -0.10 -0.27 16 1 -0.22 0.19 -0.05 -0.30 -0.06 0.14 -0.04 0.04 -0.14 17 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 -0.04 0.04 -0.14 10 11 12 A1 T2 T2 Frequencies -- 614.4772 756.3423 756.3423 Red. masses -- 3.9100 3.5893 3.5893 Frc consts -- 0.8698 1.2098 1.2098 IR Inten -- 0.0000 4.2749 4.2749 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.12 0.12 0.04 -0.12 0.13 -0.03 2 6 -0.15 -0.15 -0.15 -0.17 -0.17 -0.19 -0.02 0.05 0.01 3 1 -0.14 -0.14 -0.14 -0.12 -0.12 -0.10 0.11 -0.02 0.05 4 1 -0.14 -0.14 -0.14 -0.21 -0.23 -0.18 0.18 0.08 0.17 5 1 -0.14 -0.14 -0.14 -0.23 -0.22 -0.18 -0.10 -0.18 -0.14 6 6 0.15 0.15 -0.15 -0.11 -0.11 0.16 -0.06 0.01 0.02 7 1 0.14 0.14 -0.14 -0.22 -0.21 0.14 -0.10 -0.19 0.18 8 1 0.14 0.14 -0.14 -0.02 -0.02 -0.03 0.02 -0.11 0.06 9 1 0.14 0.14 -0.14 -0.20 -0.22 0.14 0.17 0.08 -0.13 10 6 0.15 -0.15 0.15 0.01 0.06 -0.02 0.16 -0.16 0.19 11 1 0.14 -0.14 0.14 -0.18 0.09 -0.18 0.21 -0.22 0.18 12 1 0.14 -0.14 0.14 0.09 -0.17 0.13 0.23 -0.22 0.19 13 1 0.14 -0.14 0.14 -0.12 -0.01 -0.06 0.11 -0.12 0.09 14 6 -0.15 0.15 0.15 0.06 0.01 -0.02 0.12 -0.11 -0.16 15 1 -0.14 0.14 0.14 -0.01 -0.12 -0.06 0.02 -0.03 0.02 16 1 -0.14 0.14 0.14 -0.17 0.09 0.13 0.20 -0.22 -0.14 17 1 -0.14 0.14 0.14 0.09 -0.19 -0.18 0.23 -0.21 -0.15 13 14 15 T2 T1 T1 Frequencies -- 756.3423 823.8482 823.8482 Red. masses -- 3.5893 1.1711 1.1711 Frc consts -- 1.2098 0.4683 0.4683 IR Inten -- 4.2749 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.08 -0.03 0.02 -0.04 0.02 0.04 0.02 -0.06 3 1 -0.19 -0.21 -0.26 -0.13 0.01 -0.09 0.19 0.23 0.33 4 1 0.06 0.07 -0.03 -0.12 -0.01 -0.15 -0.21 -0.23 -0.04 5 1 0.03 -0.01 -0.09 0.13 0.21 0.15 -0.19 -0.12 0.04 6 6 0.14 0.16 -0.11 0.02 -0.04 -0.02 0.04 0.02 0.06 7 1 0.04 0.03 -0.10 0.13 0.21 -0.14 -0.19 -0.12 -0.04 8 1 0.25 0.22 -0.28 -0.13 0.01 0.09 0.19 0.23 -0.33 9 1 0.11 0.08 -0.16 -0.12 -0.01 0.14 -0.21 -0.23 0.04 10 6 -0.10 0.08 -0.04 -0.02 0.04 0.06 -0.04 -0.02 0.02 11 1 0.06 -0.06 -0.03 0.12 -0.19 -0.04 0.21 -0.13 0.15 12 1 0.02 0.02 -0.10 0.23 -0.21 0.04 -0.01 0.12 -0.14 13 1 -0.19 0.22 -0.26 -0.23 0.19 -0.33 0.01 0.13 -0.09 14 6 0.14 -0.16 -0.11 -0.02 0.04 -0.06 -0.04 -0.02 -0.02 15 1 0.25 -0.22 -0.28 -0.23 0.19 0.33 0.01 0.13 0.09 16 1 0.11 -0.07 -0.16 0.12 -0.19 0.04 0.21 -0.13 -0.14 17 1 0.03 -0.02 -0.09 0.23 -0.21 -0.04 -0.01 0.12 0.14 16 17 18 T1 E E Frequencies -- 823.8482 973.4626 973.4626 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4683 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 0.07 3 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 -0.26 4 1 -0.24 -0.11 -0.21 0.23 0.12 0.22 0.13 0.18 0.01 5 1 0.11 0.24 0.21 -0.12 -0.23 -0.22 0.18 0.13 0.01 6 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 0.07 7 1 -0.11 -0.24 0.21 0.12 0.23 -0.22 -0.18 -0.13 0.01 8 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 -0.26 9 1 0.24 0.11 -0.21 -0.23 -0.12 0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 -0.07 11 1 -0.24 0.11 -0.21 -0.23 0.12 -0.22 -0.13 0.18 -0.01 12 1 0.11 -0.24 0.21 0.12 -0.23 0.22 -0.18 0.13 -0.01 13 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 -0.07 15 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 0.26 16 1 0.24 -0.11 -0.21 0.23 -0.12 -0.22 0.13 -0.18 -0.01 17 1 -0.11 0.24 0.21 -0.12 0.23 0.22 0.18 -0.13 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.3531 1013.3531 1013.3531 Red. masses -- 1.5929 1.5929 1.5929 Frc consts -- 0.9637 0.9637 0.9637 IR Inten -- 77.7243 77.7243 77.7243 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 -0.07 -0.01 -0.02 -0.03 0.09 0.06 0.06 0.03 2 6 -0.07 0.07 0.01 0.03 0.04 -0.08 -0.03 -0.03 0.00 3 1 0.12 -0.16 -0.03 0.23 0.20 0.29 -0.08 -0.09 -0.11 4 1 0.28 0.15 0.27 -0.13 -0.22 0.03 0.01 0.03 -0.02 5 1 -0.10 -0.25 -0.26 -0.25 -0.19 -0.03 0.03 0.00 -0.04 6 6 -0.07 0.07 0.01 -0.01 0.00 -0.06 -0.05 -0.04 -0.06 7 1 -0.14 -0.28 0.27 0.14 0.09 0.01 0.18 0.10 0.03 8 1 0.15 -0.13 -0.02 -0.09 -0.12 0.14 -0.20 -0.21 0.28 9 1 0.25 0.10 -0.26 0.14 0.17 -0.05 0.11 0.18 0.02 10 6 -0.04 0.04 0.04 0.04 0.01 -0.07 -0.06 -0.07 -0.03 11 1 0.08 -0.14 -0.02 -0.23 0.23 -0.11 0.20 -0.04 0.24 12 1 0.13 -0.07 -0.03 -0.14 0.03 0.08 -0.19 0.30 -0.25 13 1 -0.17 0.17 -0.23 0.09 -0.19 0.19 0.19 0.07 0.08 14 6 -0.04 0.04 -0.02 0.00 0.05 -0.08 -0.08 -0.06 -0.03 15 1 -0.13 0.14 0.18 -0.22 0.12 0.24 0.07 0.20 0.09 16 1 0.05 -0.09 0.02 0.05 -0.16 0.09 0.30 -0.19 -0.25 17 1 0.09 -0.04 0.03 0.25 -0.24 -0.10 -0.04 0.20 0.25 22 23 24 T2 T2 T2 Frequencies -- 1361.9520 1361.9520 1361.9520 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0328 21.0328 21.0328 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.06 0.06 0.05 -0.04 -0.04 -0.04 3 1 0.03 0.00 0.03 -0.15 -0.15 -0.35 0.10 0.11 0.23 4 1 0.03 0.01 0.03 -0.35 -0.16 -0.14 0.24 0.09 0.11 5 1 0.02 0.04 0.01 -0.16 -0.35 -0.14 0.09 0.24 0.12 6 6 0.00 0.01 -0.01 0.06 0.06 -0.05 0.04 0.04 -0.04 7 1 -0.01 -0.03 0.03 -0.16 -0.34 0.14 -0.09 -0.25 0.12 8 1 0.00 -0.03 0.03 -0.15 -0.15 0.34 -0.11 -0.11 0.24 9 1 -0.04 -0.02 0.01 -0.34 -0.16 0.14 -0.25 -0.09 0.12 10 6 -0.06 0.06 -0.06 0.00 0.00 0.00 -0.03 0.03 -0.03 11 1 0.37 -0.17 0.16 0.00 -0.01 -0.01 0.20 -0.07 0.10 12 1 0.17 -0.37 0.16 -0.01 0.01 0.01 0.07 -0.20 0.10 13 1 0.16 -0.16 0.38 -0.02 -0.02 0.00 0.09 -0.09 0.19 14 6 -0.05 0.05 0.05 0.00 0.00 0.00 0.04 -0.04 -0.05 15 1 0.13 -0.13 -0.31 -0.02 -0.02 0.00 -0.13 0.13 0.28 16 1 0.31 -0.14 -0.12 0.01 -0.01 0.01 -0.29 0.11 0.13 17 1 0.14 -0.31 -0.12 -0.01 0.00 -0.01 -0.11 0.29 0.13 25 26 27 A1 T1 T1 Frequencies -- 1389.1125 1454.2776 1454.2776 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 -0.01 0.02 0.00 0.02 0.01 -0.03 3 1 -0.11 -0.11 -0.24 0.17 -0.19 -0.02 -0.09 -0.06 -0.20 4 1 -0.24 -0.11 -0.11 -0.09 -0.15 0.08 0.11 -0.22 0.30 5 1 -0.11 -0.24 -0.11 0.11 0.11 -0.02 -0.24 0.09 0.31 6 6 -0.04 -0.04 0.04 -0.01 0.02 0.00 0.02 0.01 0.03 7 1 0.11 0.24 -0.11 0.11 0.11 0.02 -0.25 0.09 -0.31 8 1 0.11 0.11 -0.24 0.18 -0.19 0.02 -0.09 -0.06 0.20 9 1 0.24 0.11 -0.11 -0.09 -0.15 -0.08 0.11 -0.22 -0.30 10 6 -0.04 0.04 -0.04 0.01 -0.02 -0.03 -0.02 -0.01 0.00 11 1 0.24 -0.11 0.11 0.09 0.24 0.31 -0.11 0.11 0.02 12 1 0.11 -0.24 0.11 -0.22 -0.11 0.30 0.15 -0.09 -0.08 13 1 0.11 -0.11 0.24 -0.06 0.09 -0.20 0.19 0.18 0.02 14 6 0.04 -0.04 -0.04 0.01 -0.02 0.03 -0.02 -0.01 0.00 15 1 -0.11 0.11 0.24 -0.06 0.09 0.20 0.19 0.17 -0.02 16 1 -0.24 0.11 0.11 0.09 0.25 -0.31 -0.11 0.11 -0.02 17 1 -0.11 0.24 0.11 -0.22 -0.11 -0.30 0.15 -0.09 0.08 28 29 30 T1 E E Frequencies -- 1454.2776 1461.7438 1461.7438 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 3 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 -0.17 4 1 0.14 0.18 -0.07 -0.14 -0.18 0.07 0.08 -0.19 0.25 5 1 -0.18 -0.14 0.08 0.18 0.14 -0.07 -0.19 0.08 0.25 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 7 1 0.18 0.14 0.07 -0.18 -0.14 -0.07 0.19 -0.08 0.25 8 1 0.25 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 -0.17 9 1 -0.14 -0.18 -0.08 0.14 0.18 0.07 -0.08 0.19 0.25 10 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 11 1 0.14 -0.18 -0.08 0.14 -0.18 -0.07 -0.08 -0.19 -0.25 12 1 -0.18 0.14 0.07 -0.18 0.14 0.07 0.19 0.08 -0.25 13 1 -0.25 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 0.17 14 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 15 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 0.17 16 1 -0.14 0.18 -0.07 -0.14 0.18 -0.07 0.08 0.19 -0.25 17 1 0.18 -0.14 0.08 0.18 -0.14 0.07 -0.19 -0.08 -0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.2195 1481.2195 1481.2195 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5220 25.5220 25.5220 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 -0.02 0.02 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 3 1 0.31 -0.31 0.00 0.05 0.04 0.11 0.07 0.08 0.18 4 1 -0.18 -0.23 0.08 -0.08 0.13 -0.19 -0.07 0.19 -0.24 5 1 0.23 0.18 -0.08 0.13 -0.07 -0.19 0.18 -0.08 -0.24 6 6 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 7 1 0.23 0.18 0.08 0.12 -0.07 0.18 -0.19 0.08 -0.25 8 1 0.31 -0.31 0.00 0.05 0.04 -0.10 -0.08 -0.07 0.18 9 1 -0.18 -0.23 -0.08 -0.08 0.12 0.18 0.08 -0.19 -0.25 10 6 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 11 1 -0.07 -0.13 -0.19 -0.19 0.22 0.07 -0.07 -0.19 -0.25 12 1 0.12 0.08 -0.19 0.23 -0.18 -0.09 0.18 0.08 -0.24 13 1 0.04 -0.05 0.11 0.31 0.31 0.01 0.07 -0.08 0.18 14 6 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 15 1 0.04 -0.05 -0.11 0.31 0.31 0.00 -0.08 0.07 0.18 16 1 -0.07 -0.12 0.18 -0.18 0.23 -0.08 0.08 0.18 -0.25 17 1 0.12 0.08 0.18 0.22 -0.18 0.08 -0.19 -0.07 -0.25 34 35 36 T2 T2 T2 Frequencies -- 3063.2961 3063.2961 3063.2961 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7117 5.7117 5.7117 IR Inten -- 4.8824 4.8824 4.8824 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 -0.02 -0.02 0.02 -0.23 -0.23 0.24 0.16 0.16 -0.17 4 1 0.02 -0.02 -0.02 0.24 -0.24 -0.24 -0.16 0.16 0.16 5 1 -0.01 0.01 -0.01 -0.24 0.24 -0.24 0.16 -0.16 0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.02 -0.02 -0.02 -0.23 0.24 0.23 -0.17 0.17 0.17 8 1 0.02 0.02 0.02 -0.23 -0.23 -0.23 -0.17 -0.17 -0.17 9 1 -0.01 0.01 -0.01 0.24 -0.23 0.23 0.17 -0.17 0.17 10 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.26 0.25 -0.25 0.01 0.00 0.00 -0.14 -0.14 0.14 12 1 -0.25 -0.26 -0.25 0.00 0.00 0.00 0.14 0.14 0.14 13 1 -0.25 0.25 0.25 0.00 0.00 0.00 0.14 -0.14 -0.15 14 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 15 1 -0.21 0.21 -0.22 0.00 0.00 0.00 -0.19 0.19 -0.20 16 1 0.22 0.22 0.22 0.00 0.00 0.00 0.19 0.19 0.19 17 1 -0.22 -0.22 0.22 0.01 0.01 -0.01 -0.19 -0.19 0.19 37 38 39 A1 E E Frequencies -- 3065.4154 3156.6149 3156.6149 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7208 6.4919 6.4919 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 4 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 5 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 6 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 8 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 9 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 13 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 16 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 17 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3157.1109 3157.1109 3157.1109 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4819 6.4819 6.4819 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.03 0.02 -0.05 -0.03 0.03 0.00 3 1 -0.06 -0.05 0.05 -0.28 -0.29 0.28 0.00 0.01 0.00 4 1 0.11 -0.11 -0.12 -0.16 0.17 0.16 0.20 -0.20 -0.21 5 1 0.17 -0.17 0.17 0.12 -0.11 0.11 0.20 -0.20 0.21 6 6 -0.02 0.03 0.01 0.03 0.02 0.05 0.03 -0.03 0.00 7 1 0.17 -0.16 -0.17 0.12 -0.11 -0.11 -0.20 0.20 0.21 8 1 -0.06 -0.05 -0.05 -0.28 -0.29 -0.28 0.01 0.00 0.00 9 1 0.11 -0.11 0.12 -0.17 0.18 -0.16 -0.20 0.20 -0.21 10 6 0.02 -0.03 -0.05 -0.03 -0.02 0.01 -0.03 -0.03 0.00 11 1 -0.11 -0.12 0.11 0.17 0.17 -0.17 0.20 0.20 -0.21 12 1 0.18 0.17 0.16 0.11 0.11 0.12 0.20 0.20 0.21 13 1 -0.29 0.28 0.28 0.05 -0.06 -0.05 0.00 -0.01 0.00 14 6 0.02 -0.03 0.05 -0.03 -0.02 -0.01 0.03 0.03 0.00 15 1 -0.29 0.28 -0.28 0.05 -0.06 0.05 0.01 0.00 0.00 16 1 -0.11 -0.12 -0.11 0.16 0.17 0.17 -0.20 -0.20 -0.21 17 1 0.17 0.16 -0.16 0.11 0.11 -0.12 -0.20 -0.20 0.21 43 44 45 T2 T2 T2 Frequencies -- 3159.0828 3159.0828 3159.0828 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4948 6.4948 6.4948 IR Inten -- 3.7183 3.7183 3.7183 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.04 3 1 -0.07 -0.05 0.06 -0.15 -0.16 0.15 0.24 0.24 -0.23 4 1 0.19 -0.19 -0.20 -0.18 0.19 0.18 0.10 -0.11 -0.10 5 1 0.25 -0.25 0.25 -0.03 0.04 -0.04 -0.14 0.13 -0.13 6 6 -0.03 0.04 0.01 0.03 -0.01 0.02 0.02 0.02 0.04 7 1 0.27 -0.26 -0.27 -0.04 0.04 0.05 0.11 -0.10 -0.10 8 1 -0.10 -0.09 -0.09 -0.15 -0.15 -0.15 -0.23 -0.23 -0.23 9 1 0.18 -0.18 0.19 -0.18 0.18 -0.18 -0.13 0.14 -0.13 10 6 0.00 0.03 0.03 0.04 0.03 -0.01 -0.02 0.02 0.04 11 1 -0.03 -0.03 0.04 -0.26 -0.26 0.26 0.12 0.12 -0.12 12 1 -0.19 -0.19 -0.19 -0.18 -0.18 -0.19 -0.12 -0.11 -0.11 13 1 0.17 -0.17 -0.16 -0.07 0.08 0.08 0.22 -0.22 -0.22 14 6 0.01 0.03 -0.02 0.04 0.03 0.01 0.02 -0.02 0.04 15 1 0.14 -0.13 0.13 -0.07 0.08 -0.07 -0.24 0.24 -0.24 16 1 -0.05 -0.04 -0.05 -0.25 -0.26 -0.26 -0.12 -0.13 -0.12 17 1 -0.18 -0.17 0.17 -0.19 -0.19 0.20 0.14 0.13 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42058 545.42058 545.42058 X 0.91894 0.20670 0.33589 Y -0.39440 0.48161 0.78263 Z 0.00000 0.85166 -0.52409 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30890 3.30890 3.30890 Zero-point vibrational energy 401179.8 (Joules/Mol) 95.88427 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.01 281.64 281.64 281.64 320.99 (Kelvin) 320.99 390.01 390.01 390.01 884.09 1088.21 1088.21 1088.21 1185.33 1185.33 1185.33 1400.59 1400.59 1457.99 1457.99 1457.99 1959.54 1959.54 1959.54 1998.62 2092.38 2092.38 2092.38 2103.12 2103.12 2131.14 2131.14 2131.14 4407.39 4407.39 4407.39 4410.44 4541.66 4541.66 4542.37 4542.37 4542.37 4545.21 4545.21 4545.21 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161293 Thermal correction to Enthalpy= 0.162237 Thermal correction to Gibbs Free Energy= 0.123670 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665737 Sum of electronic and thermal Enthalpies= -500.664793 Sum of electronic and thermal Free Energies= -500.703360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.213 30.244 81.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.435 24.283 20.083 Vibration 1 0.622 1.890 2.535 Vibration 2 0.636 1.846 2.173 Vibration 3 0.636 1.846 2.173 Vibration 4 0.636 1.846 2.173 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.589 Vibration 8 0.675 1.727 1.589 Vibration 9 0.675 1.727 1.589 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130555D-56 -56.884207 -130.980728 Total V=0 0.250821D+14 13.399364 30.853177 Vib (Bot) 0.318074D-68 -68.497471 -157.721256 Vib (Bot) 1 0.125322D+01 0.098026 0.225714 Vib (Bot) 2 0.102026D+01 0.008713 0.020062 Vib (Bot) 3 0.102026D+01 0.008713 0.020062 Vib (Bot) 4 0.102026D+01 0.008713 0.020062 Vib (Bot) 5 0.885444D+00 -0.052839 -0.121666 Vib (Bot) 6 0.885444D+00 -0.052839 -0.121666 Vib (Bot) 7 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 8 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 9 0.712562D+00 -0.147177 -0.338889 Vib (Bot) 10 0.239378D+00 -0.620916 -1.429711 Vib (V=0) 0.611083D+02 1.786100 4.112648 Vib (V=0) 1 0.184928D+01 0.267002 0.614796 Vib (V=0) 2 0.163620D+01 0.213835 0.492374 Vib (V=0) 3 0.163620D+01 0.213835 0.492374 Vib (V=0) 4 0.163620D+01 0.213835 0.492374 Vib (V=0) 5 0.151686D+01 0.180947 0.416645 Vib (V=0) 6 0.151686D+01 0.180947 0.416645 Vib (V=0) 7 0.137049D+01 0.136874 0.315165 Vib (V=0) 8 0.137049D+01 0.136874 0.315165 Vib (V=0) 9 0.137049D+01 0.136874 0.315165 Vib (V=0) 10 0.105435D+01 0.022984 0.052923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079762 9.394000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000006969 3 1 0.000000000 -0.000029202 -0.000007179 4 1 0.000025289 0.000014601 -0.000007179 5 1 -0.000025289 0.000014601 -0.000007179 6 6 0.000000000 -0.000006571 -0.000002323 7 1 0.000025289 0.000011635 -0.000011373 8 1 0.000000000 -0.000002966 0.000029925 9 1 -0.000025289 0.000011635 -0.000011373 10 6 -0.000005690 0.000003285 -0.000002323 11 1 -0.000002568 -0.000027719 -0.000011373 12 1 -0.000002568 0.000001483 0.000029925 13 1 0.000022721 0.000016084 -0.000011373 14 6 0.000005690 0.000003285 -0.000002323 15 1 -0.000022721 0.000016084 -0.000011373 16 1 0.000002568 0.000001483 0.000029925 17 1 0.000002568 -0.000027719 -0.000011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029925 RMS 0.000014717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029900 RMS 0.000012014 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 --- 0.00123 0.00177 0.00177 0.00177 0.03017 Eigenvalues --- 0.03017 0.03017 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07336 0.07336 0.11511 0.11511 0.11511 Eigenvalues --- 0.11736 0.11736 0.11736 0.11754 0.14120 Eigenvalues --- 0.14120 0.14120 0.15787 0.15787 0.22431 Eigenvalues --- 0.22431 0.22431 0.23074 0.34494 0.34494 Eigenvalues --- 0.34501 0.34501 0.34501 0.34580 0.34580 Eigenvalues --- 0.34580 0.34964 0.34964 0.34964 0.34993 Angle between quadratic step and forces= 18.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R2 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R3 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R4 3.43252 -0.00001 0.00000 -0.00008 -0.00008 3.43244 R5 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R6 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R7 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R8 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R9 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R10 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R11 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R12 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R13 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R14 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R15 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 R16 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A8 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A12 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A13 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A14 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A18 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A19 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A20 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A24 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A25 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A26 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A27 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A28 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A29 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A30 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.836189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9283 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9283 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9283 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0103 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0103 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0103 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9283 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9283 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9283 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0103 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0103 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0103 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9283 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9283 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9283 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0103 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0103 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0103 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9283 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9283 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9283 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0103 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0103 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| AAB1817|17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||Optimisation and frequency analysis for the P (CH3)4+ cation||1,1|P,0.,-0.000000001,0.0000000012|C,-0.0000000012,-0. 0000000063,1.8164107804|H,-0.0000000008,1.0278623386,2.1890651642|H,-0 .8901549051,-0.5139311798,2.189065159|H,0.8901549014,-0.513931181,2.18 90651603|C,-0.0000000007,-1.7125285051,-0.6054702636|H,-0.8901549046,- 2.2351808161,-0.245149436|H,0.,-1.7212496394,-1.6987663039|H,0.8901549 019,-2.2351808173,-0.2451494348|C,-1.4830931898,0.8562642547,-0.605470 2571|H,-1.490645916,1.8884871685,-0.2451494243|H,-1.4906459157,0.86062 48267,-1.6987662973|H,-2.3808008203,0.3466936501,-0.2451494294|C,1.483 0931918,0.8562642527,-0.605470255|H,2.3808008211,0.3466936469,-0.24514 94262|H,1.4906459192,0.8606248247,-1.6987662952|H,1.4906459189,1.88848 71665,-0.2451494222||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.82703 04|RMSD=6.948e-010|RMSF=1.472e-005|ZeroPoint=0.1528013|Thermal=0.16129 29|Dipole=0.,0.,0.|DipoleDeriv=1.252895,0.,0.,0.,1.252895,0.,0.,0.,1.2 52895,-0.2753721,0.,0.,0.,-0.2753721,0.,0.,0.,-0.258212,0.1179882,0.,0 .,0.,0.0275901,0.0099792,0.,-0.0361395,0.0608501,0.0501896,-0.0391435, -0.0086422,-0.0391435,0.0953887,-0.0049896,0.0312977,0.0180697,0.06085 01,0.0501896,0.0391435,0.0086422,0.0391435,0.0953887,-0.0049896,-0.031 2977,0.0180697,0.0608501,-0.2753721,0.,0.,0.,-0.2601186,0.0053929,0.,0 .0053929,-0.2734655,0.0501896,-0.0048999,0.0397856,-0.0425556,0.060577 ,0.005762,0.0264723,-0.0172974,0.0956617,0.1179882,0.,0.,0.,0.0653759, -0.0227802,0.,0.0233385,0.0230642,0.0501896,0.0048999,-0.0397856,0.042 5556,0.060577,0.005762,-0.0264723,-0.0172974,0.0956617,-0.263932,-0.00 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