Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PT D_6-31G_FREQ_OPT_tight.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=tight freq rb3lyp/6-31g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------------- PTdcomplex frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.07632 1.07632 1.07632 H 1.7066 0.44315 1.7066 H 1.7066 1.7066 0.44315 H 0.44315 1.7066 1.7066 C -1.07632 -1.07632 1.07632 H -1.7066 -0.44315 1.7066 H -1.7066 -1.7066 0.44315 H -0.44315 -1.7066 1.7066 C 1.07632 -1.07632 -1.07632 H 0.44315 -1.7066 -1.7066 H 1.7066 -0.44315 -1.7066 H 1.7066 -1.7066 -0.44315 C -1.07632 1.07632 -1.07632 H -0.44315 1.7066 -1.7066 H -1.7066 0.44315 -1.7066 H -1.7066 1.7066 -0.44315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8642 estimate D2E/DX2 ! ! R2 R(1,6) 1.8642 estimate D2E/DX2 ! ! R3 R(1,10) 1.8642 estimate D2E/DX2 ! ! R4 R(1,14) 1.8642 estimate D2E/DX2 ! ! R5 R(2,3) 1.0933 estimate D2E/DX2 ! ! R6 R(2,4) 1.0933 estimate D2E/DX2 ! ! R7 R(2,5) 1.0933 estimate D2E/DX2 ! ! R8 R(6,7) 1.0933 estimate D2E/DX2 ! ! R9 R(6,8) 1.0933 estimate D2E/DX2 ! ! R10 R(6,9) 1.0933 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.0933 estimate D2E/DX2 ! ! R13 R(10,13) 1.0933 estimate D2E/DX2 ! ! R14 R(14,15) 1.0933 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 estimate D2E/DX2 ! ! R16 R(14,17) 1.0933 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) 109.3471 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.3471 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.3471 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.5951 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.5951 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.5951 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.3471 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.3471 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.3471 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.5951 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.5951 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.5951 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.3471 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.3471 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.3471 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.5951 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.5951 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.5951 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.3471 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.3471 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.3471 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.5951 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.5951 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.5951 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 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) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 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) 180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 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) 180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 180.0 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 1.076324 1.076324 1.076324 3 1 0 1.706600 0.443146 1.706600 4 1 0 1.706600 1.706600 0.443146 5 1 0 0.443146 1.706600 1.706600 6 6 0 -1.076324 -1.076324 1.076324 7 1 0 -1.706600 -0.443146 1.706600 8 1 0 -1.706600 -1.706600 0.443146 9 1 0 -0.443146 -1.706600 1.706600 10 6 0 1.076324 -1.076324 -1.076324 11 1 0 0.443146 -1.706600 -1.706600 12 1 0 1.706600 -0.443146 -1.706600 13 1 0 1.706600 -1.706600 -0.443146 14 6 0 -1.076324 1.076324 -1.076324 15 1 0 -0.443146 1.706600 -1.706600 16 1 0 -1.706600 0.443146 -1.706600 17 1 0 -1.706600 1.706600 -0.443146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.864248 0.000000 3 H 2.453843 1.093348 0.000000 4 H 2.453843 1.093348 1.786794 0.000000 5 H 2.453843 1.093348 1.786794 1.786794 0.000000 6 C 1.864248 3.044304 3.232755 3.986257 3.232755 7 H 2.453843 3.232755 3.526393 4.227015 3.040200 8 H 2.453843 3.986257 4.227015 4.826994 4.227015 9 H 2.453843 3.232755 3.040200 4.227015 3.526393 10 C 1.864248 3.044304 3.232755 3.232755 3.986257 11 H 2.453843 3.986257 4.227015 4.227015 4.826994 12 H 2.453843 3.232755 3.526393 3.040200 4.227015 13 H 2.453843 3.232755 3.040200 3.526393 4.227015 14 C 1.864248 3.044304 3.986257 3.232755 3.232755 15 H 2.453843 3.232755 4.227015 3.040200 3.526393 16 H 2.453843 3.986257 4.826994 4.227015 4.227015 17 H 2.453843 3.232755 4.227015 3.526393 3.040200 6 7 8 9 10 6 C 0.000000 7 H 1.093348 0.000000 8 H 1.093348 1.786794 0.000000 9 H 1.093348 1.786794 1.786794 0.000000 10 C 3.044304 3.986257 3.232755 3.232755 0.000000 11 H 3.232755 4.227015 3.040200 3.526393 1.093348 12 H 3.986257 4.826994 4.227015 4.227015 1.093348 13 H 3.232755 4.227015 3.526393 3.040200 1.093348 14 C 3.044304 3.232755 3.232755 3.986257 3.044304 15 H 3.986257 4.227015 4.227015 4.826994 3.232755 16 H 3.232755 3.526393 3.040200 4.227015 3.232755 17 H 3.232755 3.040200 3.526393 4.227015 3.986257 11 12 13 14 15 11 H 0.000000 12 H 1.786794 0.000000 13 H 1.786794 1.786794 0.000000 14 C 3.232755 3.232755 3.986257 0.000000 15 H 3.526393 3.040200 4.227015 1.093348 0.000000 16 H 3.040200 3.526393 4.227015 1.093348 1.786794 17 H 4.227015 4.227015 4.826994 1.093348 1.786794 16 17 16 H 0.000000 17 H 1.786794 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 1.076324 1.076324 1.076324 3 1 0 1.706600 0.443146 1.706600 4 1 0 1.706600 1.706600 0.443146 5 1 0 0.443146 1.706600 1.706600 6 6 0 -1.076324 -1.076324 1.076324 7 1 0 -1.706600 -0.443146 1.706600 8 1 0 -1.706600 -1.706600 0.443146 9 1 0 -0.443146 -1.706600 1.706600 10 6 0 1.076324 -1.076324 -1.076324 11 1 0 0.443146 -1.706600 -1.706600 12 1 0 1.706600 -0.443146 -1.706600 13 1 0 1.706600 -1.706600 -0.443146 14 6 0 -1.076324 1.076324 -1.076324 15 1 0 -0.443146 1.706600 -1.706600 16 1 0 -1.706600 0.443146 -1.706600 17 1 0 -1.706600 1.706600 -0.443146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1633412 3.1633412 3.1633412 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 257.6349449507 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= 4.03D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (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) (E) (E) (T1) (T1) (T1) (A2) (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) (T2) (T2) (T2) (A1) 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) = -500.824135586 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0064 ********************************************************************** 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) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (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 -- -77.34678 -10.37933 -10.37933 -10.37933 -10.37932 Alpha occ. eigenvalues -- -6.81003 -4.97169 -4.97169 -4.97169 -0.97847 Alpha occ. eigenvalues -- -0.88600 -0.88600 -0.88600 -0.73237 -0.62743 Alpha occ. eigenvalues -- -0.62743 -0.62743 -0.59976 -0.59976 -0.57928 Alpha occ. eigenvalues -- -0.57928 -0.57928 -0.53425 -0.53425 -0.53425 Alpha virt. eigenvalues -- -0.11822 -0.11822 -0.11822 -0.10001 -0.08144 Alpha virt. eigenvalues -- -0.03664 -0.03664 -0.03625 -0.03625 -0.03625 Alpha virt. eigenvalues -- 0.00220 0.00220 0.00220 0.02533 0.02533 Alpha virt. eigenvalues -- 0.02533 0.19413 0.19413 0.19413 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30125 0.43309 0.43309 0.43309 Alpha virt. eigenvalues -- 0.46195 0.46840 0.46840 0.46840 0.56207 Alpha virt. eigenvalues -- 0.56207 0.56207 0.57656 0.57656 0.68458 Alpha virt. eigenvalues -- 0.68458 0.68458 0.68978 0.68978 0.68978 Alpha virt. eigenvalues -- 0.70322 0.70322 0.70322 0.71388 0.73684 Alpha virt. eigenvalues -- 0.73684 0.80475 0.80475 0.80475 1.08461 Alpha virt. eigenvalues -- 1.08461 1.08461 1.22829 1.22829 1.22829 Alpha virt. eigenvalues -- 1.24562 1.29664 1.29664 1.49234 1.49234 Alpha virt. eigenvalues -- 1.49234 1.72281 1.85177 1.85177 1.85177 Alpha virt. eigenvalues -- 1.85244 1.86304 1.86304 1.87511 1.87511 Alpha virt. eigenvalues -- 1.87511 1.92943 1.92943 1.92943 1.93609 Alpha virt. eigenvalues -- 1.93609 1.93609 2.14974 2.14974 2.14974 Alpha virt. eigenvalues -- 2.18169 2.18169 2.18169 2.18887 2.18887 Alpha virt. eigenvalues -- 2.40488 2.46167 2.46167 2.46167 2.61228 Alpha virt. eigenvalues -- 2.61228 2.65389 2.65389 2.65389 2.66827 Alpha virt. eigenvalues -- 2.66827 2.66827 2.95151 3.00519 3.00519 Alpha virt. eigenvalues -- 3.00519 3.22339 3.22339 3.22339 3.23653 Alpha virt. eigenvalues -- 3.23653 3.25202 3.25202 3.25202 3.33777 Alpha virt. eigenvalues -- 4.26159 4.26286 4.26286 4.26286 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- 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0.00000 0.00000 0.00005 131 132 133 134 135 131 2S 0.09623 132 3PX 0.00000 0.00027 133 3PY 0.00000 0.00000 0.00026 134 3PZ 0.00000 0.00000 0.00000 0.00027 135 17 H 1S -0.00403 0.00000 0.00005 0.00004 0.20920 136 2S -0.00918 0.00000 0.00013 0.00008 0.08965 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09623 137 3PX 0.00000 0.00027 138 3PY 0.00000 0.00000 0.00027 139 3PZ 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98962 3 2PX 1.98890 4 2PY 1.98890 5 2PZ 1.98890 6 3S 1.21865 7 3PX 0.78668 8 3PY 0.78668 9 3PZ 0.78668 10 4S 0.17806 11 4PX 0.13568 12 4PY 0.13568 13 4PZ 0.13568 14 5XX 0.00005 15 5YY 0.00005 16 5ZZ 0.00005 17 5XY 0.05109 18 5XZ 0.05109 19 5YZ 0.05109 20 2 C 1S 1.99199 21 2S 0.68136 22 2PX 0.70412 23 2PY 0.70412 24 2PZ 0.70412 25 3S 0.70271 26 3PX 0.34461 27 3PY 0.34461 28 3PZ 0.34461 29 4XX -0.01138 30 4YY -0.01138 31 4ZZ -0.01138 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51570 36 2S 0.27887 37 3PX 0.00435 38 3PY 0.00404 39 3PZ 0.00435 40 4 H 1S 0.51570 41 2S 0.27887 42 3PX 0.00435 43 3PY 0.00435 44 3PZ 0.00404 45 5 H 1S 0.51570 46 2S 0.27887 47 3PX 0.00404 48 3PY 0.00435 49 3PZ 0.00435 50 6 C 1S 1.99199 51 2S 0.68136 52 2PX 0.70412 53 2PY 0.70412 54 2PZ 0.70412 55 3S 0.70271 56 3PX 0.34461 57 3PY 0.34461 58 3PZ 0.34461 59 4XX -0.01138 60 4YY -0.01138 61 4ZZ -0.01138 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51570 66 2S 0.27887 67 3PX 0.00435 68 3PY 0.00404 69 3PZ 0.00435 70 8 H 1S 0.51570 71 2S 0.27887 72 3PX 0.00435 73 3PY 0.00435 74 3PZ 0.00404 75 9 H 1S 0.51570 76 2S 0.27887 77 3PX 0.00404 78 3PY 0.00435 79 3PZ 0.00435 80 10 C 1S 1.99199 81 2S 0.68136 82 2PX 0.70412 83 2PY 0.70412 84 2PZ 0.70412 85 3S 0.70271 86 3PX 0.34461 87 3PY 0.34461 88 3PZ 0.34461 89 4XX -0.01138 90 4YY -0.01138 91 4ZZ -0.01138 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51570 96 2S 0.27887 97 3PX 0.00404 98 3PY 0.00435 99 3PZ 0.00435 100 12 H 1S 0.51570 101 2S 0.27887 102 3PX 0.00435 103 3PY 0.00404 104 3PZ 0.00435 105 13 H 1S 0.51570 106 2S 0.27887 107 3PX 0.00435 108 3PY 0.00435 109 3PZ 0.00404 110 14 C 1S 1.99199 111 2S 0.68136 112 2PX 0.70412 113 2PY 0.70412 114 2PZ 0.70412 115 3S 0.70271 116 3PX 0.34461 117 3PY 0.34461 118 3PZ 0.34461 119 4XX -0.01138 120 4YY -0.01138 121 4ZZ -0.01138 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51570 126 2S 0.27887 127 3PX 0.00404 128 3PY 0.00435 129 3PZ 0.00435 130 16 H 1S 0.51570 131 2S 0.27887 132 3PX 0.00435 133 3PY 0.00404 134 3PZ 0.00435 135 17 H 1S 0.51570 136 2S 0.27887 137 3PX 0.00435 138 3PY 0.00435 139 3PZ 0.00404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.201734 0.333171 -0.021861 -0.021861 -0.021861 0.333171 2 C 0.333171 5.130139 0.377774 0.377774 0.377774 -0.027439 3 H -0.021861 0.377774 0.485541 -0.016962 -0.016962 -0.001400 4 H -0.021861 0.377774 -0.016962 0.485541 -0.016962 0.001380 5 H -0.021861 0.377774 -0.016962 -0.016962 0.485541 -0.001400 6 C 0.333171 -0.027439 -0.001400 0.001380 -0.001400 5.130139 7 H -0.021861 -0.001400 -0.000121 0.000001 0.000729 0.377774 8 H -0.021861 0.001380 0.000001 -0.000024 0.000001 0.377774 9 H -0.021861 -0.001400 0.000729 0.000001 -0.000121 0.377774 10 C 0.333171 -0.027439 -0.001400 -0.001400 0.001380 -0.027439 11 H -0.021861 0.001380 0.000001 0.000001 -0.000024 -0.001400 12 H -0.021861 -0.001400 -0.000121 0.000729 0.000001 0.001380 13 H -0.021861 -0.001400 0.000729 -0.000121 0.000001 -0.001400 14 C 0.333171 -0.027439 0.001380 -0.001400 -0.001400 -0.027439 15 H -0.021861 -0.001400 0.000001 0.000729 -0.000121 0.001380 16 H -0.021861 0.001380 -0.000024 0.000001 0.000001 -0.001400 17 H -0.021861 -0.001400 0.000001 -0.000121 0.000729 -0.001400 7 8 9 10 11 12 1 P -0.021861 -0.021861 -0.021861 0.333171 -0.021861 -0.021861 2 C -0.001400 0.001380 -0.001400 -0.027439 0.001380 -0.001400 3 H -0.000121 0.000001 0.000729 -0.001400 0.000001 -0.000121 4 H 0.000001 -0.000024 0.000001 -0.001400 0.000001 0.000729 5 H 0.000729 0.000001 -0.000121 0.001380 -0.000024 0.000001 6 C 0.377774 0.377774 0.377774 -0.027439 -0.001400 0.001380 7 H 0.485541 -0.016962 -0.016962 0.001380 0.000001 -0.000024 8 H -0.016962 0.485541 -0.016962 -0.001400 0.000729 0.000001 9 H -0.016962 -0.016962 0.485541 -0.001400 -0.000121 0.000001 10 C 0.001380 -0.001400 -0.001400 5.130139 0.377774 0.377774 11 H 0.000001 0.000729 -0.000121 0.377774 0.485541 -0.016962 12 H -0.000024 0.000001 0.000001 0.377774 -0.016962 0.485541 13 H 0.000001 -0.000121 0.000729 0.377774 -0.016962 -0.016962 14 C -0.001400 -0.001400 0.001380 -0.027439 -0.001400 -0.001400 15 H 0.000001 0.000001 -0.000024 -0.001400 -0.000121 0.000729 16 H -0.000121 0.000729 0.000001 -0.001400 0.000729 -0.000121 17 H 0.000729 -0.000121 0.000001 0.001380 0.000001 0.000001 13 14 15 16 17 1 P -0.021861 0.333171 -0.021861 -0.021861 -0.021861 2 C -0.001400 -0.027439 -0.001400 0.001380 -0.001400 3 H 0.000729 0.001380 0.000001 -0.000024 0.000001 4 H -0.000121 -0.001400 0.000729 0.000001 -0.000121 5 H 0.000001 -0.001400 -0.000121 0.000001 0.000729 6 C -0.001400 -0.027439 0.001380 -0.001400 -0.001400 7 H 0.000001 -0.001400 0.000001 -0.000121 0.000729 8 H -0.000121 -0.001400 0.000001 0.000729 -0.000121 9 H 0.000729 0.001380 -0.000024 0.000001 0.000001 10 C 0.377774 -0.027439 -0.001400 -0.001400 0.001380 11 H -0.016962 -0.001400 -0.000121 0.000729 0.000001 12 H -0.016962 -0.001400 0.000729 -0.000121 0.000001 13 H 0.485541 0.001380 0.000001 0.000001 -0.000024 14 C 0.001380 5.130139 0.377774 0.377774 0.377774 15 H 0.000001 0.377774 0.485541 -0.016962 -0.016962 16 H 0.000001 0.377774 -0.016962 0.485541 -0.016962 17 H -0.000024 0.377774 -0.016962 -0.016962 0.485541 Mulliken charges: 1 1 P 0.727916 2 C -0.510054 3 H 0.192692 4 H 0.192692 5 H 0.192692 6 C -0.510054 7 H 0.192692 8 H 0.192692 9 H 0.192692 10 C -0.510054 11 H 0.192692 12 H 0.192692 13 H 0.192692 14 C -0.510054 15 H 0.192692 16 H 0.192692 17 H 0.192692 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.727916 2 C 0.068021 6 C 0.068021 10 C 0.068021 14 C 0.068021 Electronic spatial extent (au): = 625.3766 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= -31.1521 YY= -31.1521 ZZ= -31.1521 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= 2.2863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.1833 YYYY= -256.1833 ZZZZ= -256.1833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.0950 XXZZ= -77.0950 YYZZ= -77.0950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.576349449507D+02 E-N=-1.683371162830D+03 KE= 4.976252260749D+02 Symmetry A KE= 2.853442454442D+02 Symmetry B1 KE= 7.076032687693D+01 Symmetry B2 KE= 7.076032687693D+01 Symmetry B3 KE= 7.076032687693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.346781 106.044286 2 (T2)--O -10.379326 15.882598 3 (T2)--O -10.379326 15.882598 4 (T2)--O -10.379326 15.882598 5 (A1)--O -10.379322 15.883596 6 (A1)--O -6.810025 15.685274 7 (T2)--O -4.971687 14.707967 8 (T2)--O -4.971687 14.707967 9 (T2)--O -4.971687 14.707967 10 (A1)--O -0.978471 1.469727 11 (T2)--O -0.886001 1.360394 12 (T2)--O -0.886001 1.360394 13 (T2)--O -0.886001 1.360394 14 (A1)--O -0.732374 1.655599 15 (T2)--O -0.627428 1.011669 16 (T2)--O -0.627428 1.011669 17 (T2)--O -0.627428 1.011669 18 (E)--O -0.599764 0.966820 19 (E)--O -0.599764 0.966820 20 (T1)--O -0.579279 1.043084 21 (T1)--O -0.579279 1.043084 22 (T1)--O -0.579279 1.043084 23 (T2)--O -0.534250 1.374453 24 (T2)--O -0.534250 1.374453 25 (T2)--O -0.534250 1.374453 26 (T2)--V -0.118217 1.542354 27 (T2)--V -0.118217 1.542354 28 (T2)--V -0.118217 1.542354 29 (A1)--V -0.100010 0.972958 30 (A1)--V -0.081439 2.581773 31 (E)--V -0.036644 0.817137 32 (E)--V -0.036644 0.817137 33 (T2)--V -0.036254 0.862892 34 (T2)--V -0.036254 0.862892 35 (T2)--V -0.036254 0.862892 36 (T2)--V 0.002197 1.125739 37 (T2)--V 0.002197 1.125739 38 (T2)--V 0.002197 1.125739 39 (T1)--V 0.025328 1.003335 40 (T1)--V 0.025328 1.003335 41 (T1)--V 0.025328 1.003335 42 (T2)--V 0.194132 1.964220 43 (T2)--V 0.194132 1.964220 44 (T2)--V 0.194132 1.964220 45 (E)--V 0.241688 1.729495 46 (E)--V 0.241688 1.729495 47 (A1)--V 0.301253 1.671028 48 (T2)--V 0.433095 1.917483 49 (T2)--V 0.433095 1.917483 50 (T2)--V 0.433095 1.917483 51 (A1)--V 0.461946 1.820462 52 (T2)--V 0.468398 1.865104 53 (T2)--V 0.468398 1.865104 54 (T2)--V 0.468398 1.865104 55 (T1)--V 0.562066 1.765595 56 (T1)--V 0.562066 1.765595 57 (T1)--V 0.562066 1.765595 58 (E)--V 0.576560 1.909071 59 (E)--V 0.576560 1.909071 60 (T2)--V 0.684581 2.469135 61 (T2)--V 0.684581 2.469135 62 (T2)--V 0.684581 2.469135 63 (T2)--V 0.689778 2.409365 64 (T2)--V 0.689778 2.409365 65 (T2)--V 0.689778 2.409365 66 (T1)--V 0.703223 2.483481 67 (T1)--V 0.703223 2.483481 68 (T1)--V 0.703223 2.483481 69 (A1)--V 0.713879 2.538723 70 (E)--V 0.736839 2.404319 71 (E)--V 0.736839 2.404319 72 (T2)--V 0.804747 2.682391 73 (T2)--V 0.804747 2.682391 74 (T2)--V 0.804747 2.682391 75 (T2)--V 1.084613 2.241827 76 (T2)--V 1.084613 2.241827 77 (T2)--V 1.084613 2.241827 78 (T1)--V 1.228289 2.446824 79 (T1)--V 1.228289 2.446824 80 (T1)--V 1.228289 2.446824 81 (A1)--V 1.245620 2.331233 82 (E)--V 1.296638 2.536126 83 (E)--V 1.296638 2.536126 84 (T2)--V 1.492336 2.704144 85 (T2)--V 1.492336 2.704144 86 (T2)--V 1.492336 2.704144 87 (A1)--V 1.722808 3.692810 88 (T1)--V 1.851770 2.837264 89 (T1)--V 1.851770 2.837264 90 (T1)--V 1.851770 2.837264 91 (A2)--V 1.852444 2.832939 92 (E)--V 1.863042 3.104126 93 (E)--V 1.863042 3.104126 94 (T2)--V 1.875108 3.202990 95 (T2)--V 1.875108 3.202990 96 (T2)--V 1.875108 3.202990 97 (T1)--V 1.929428 3.260994 98 (T1)--V 1.929428 3.260994 99 (T1)--V 1.929428 3.260994 100 (T2)--V 1.936086 3.502780 101 (T2)--V 1.936086 3.502780 102 (T2)--V 1.936086 3.502780 103 (T1)--V 2.149743 3.215151 104 (T1)--V 2.149743 3.215151 105 (T1)--V 2.149743 3.215151 106 (T2)--V 2.181686 3.315453 107 (T2)--V 2.181686 3.315453 108 (T2)--V 2.181686 3.315453 109 (E)--V 2.188869 3.360305 110 (E)--V 2.188869 3.360305 111 (A1)--V 2.404878 3.477736 112 (T2)--V 2.461671 3.517711 113 (T2)--V 2.461671 3.517711 114 (T2)--V 2.461671 3.517711 115 (E)--V 2.612280 3.779822 116 (E)--V 2.612280 3.779822 117 (T1)--V 2.653887 3.779613 118 (T1)--V 2.653887 3.779613 119 (T1)--V 2.653887 3.779613 120 (T2)--V 2.668271 3.811801 121 (T2)--V 2.668271 3.811801 122 (T2)--V 2.668271 3.811801 123 (A1)--V 2.951514 5.275033 124 (T2)--V 3.005186 4.924084 125 (T2)--V 3.005186 4.924084 126 (T2)--V 3.005186 4.924084 127 (T2)--V 3.223390 5.073113 128 (T2)--V 3.223390 5.073113 129 (T2)--V 3.223390 5.073113 130 (E)--V 3.236534 5.070284 131 (E)--V 3.236534 5.070284 132 (T1)--V 3.252020 5.057497 133 (T1)--V 3.252020 5.057497 134 (T1)--V 3.252020 5.057497 135 (A1)--V 3.337771 10.402089 136 (A1)--V 4.261589 9.988512 137 (T2)--V 4.262860 9.970169 138 (T2)--V 4.262860 9.970169 139 (T2)--V 4.262860 9.970169 Total kinetic energy from orbitals= 4.976252260750D+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: PTdcomplex frequency and MOs 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 -76.54353 2 P 1 S Cor( 2S) 1.99882 -7.43832 3 P 1 S Val( 3S) 1.09576 -0.59717 4 P 1 S Ryd( 4S) 0.00210 0.51389 5 P 1 S Ryd( 5S) 0.00000 3.21553 6 P 1 px Cor( 2p) 1.99985 -4.96330 7 P 1 px Val( 3p) 0.76003 -0.26071 8 P 1 px Ryd( 4p) 0.00053 0.23088 9 P 1 py Cor( 2p) 1.99985 -4.96330 10 P 1 py Val( 3p) 0.76003 -0.26071 11 P 1 py Ryd( 4p) 0.00053 0.23088 12 P 1 pz Cor( 2p) 1.99985 -4.96330 13 P 1 pz Val( 3p) 0.76003 -0.26071 14 P 1 pz Ryd( 4p) 0.00053 0.23088 15 P 1 dxy Ryd( 3d) 0.01046 0.85391 16 P 1 dxz Ryd( 3d) 0.01046 0.85391 17 P 1 dyz Ryd( 3d) 0.01046 0.85391 18 P 1 dx2y2 Ryd( 3d) 0.00386 0.63673 19 P 1 dz2 Ryd( 3d) 0.00386 0.63673 20 C 2 S Cor( 1S) 1.99942 -10.26100 21 C 2 S Val( 2S) 1.21021 -0.52773 22 C 2 S Ryd( 3S) 0.00149 0.99784 23 C 2 S Ryd( 4S) 0.00002 4.09988 24 C 2 px Val( 2p) 1.27010 -0.31295 25 C 2 px Ryd( 3p) 0.00141 0.48548 26 C 2 py Val( 2p) 1.27010 -0.31295 27 C 2 py Ryd( 3p) 0.00141 0.48548 28 C 2 pz Val( 2p) 1.27010 -0.31295 29 C 2 pz Ryd( 3p) 0.00141 0.48548 30 C 2 dxy Ryd( 3d) 0.00093 2.23093 31 C 2 dxz Ryd( 3d) 0.00093 2.23093 32 C 2 dyz Ryd( 3d) 0.00093 2.23093 33 C 2 dx2y2 Ryd( 3d) 0.00008 1.75151 34 C 2 dz2 Ryd( 3d) 0.00008 1.75151 35 H 3 S Val( 1S) 0.70464 -0.07503 36 H 3 S Ryd( 2S) 0.00057 0.49385 37 H 3 px Ryd( 2p) 0.00017 2.36441 38 H 3 py Ryd( 2p) 0.00015 2.35536 39 H 3 pz Ryd( 2p) 0.00017 2.36441 40 H 4 S Val( 1S) 0.70464 -0.07503 41 H 4 S Ryd( 2S) 0.00057 0.49385 42 H 4 px Ryd( 2p) 0.00017 2.36441 43 H 4 py Ryd( 2p) 0.00017 2.36441 44 H 4 pz Ryd( 2p) 0.00015 2.35536 45 H 5 S Val( 1S) 0.70464 -0.07503 46 H 5 S Ryd( 2S) 0.00057 0.49385 47 H 5 px Ryd( 2p) 0.00015 2.35536 48 H 5 py Ryd( 2p) 0.00017 2.36441 49 H 5 pz Ryd( 2p) 0.00017 2.36441 50 C 6 S Cor( 1S) 1.99942 -10.26100 51 C 6 S Val( 2S) 1.21021 -0.52773 52 C 6 S Ryd( 3S) 0.00149 0.99784 53 C 6 S Ryd( 4S) 0.00002 4.09988 54 C 6 px Val( 2p) 1.27010 -0.31295 55 C 6 px Ryd( 3p) 0.00141 0.48548 56 C 6 py Val( 2p) 1.27010 -0.31295 57 C 6 py Ryd( 3p) 0.00141 0.48548 58 C 6 pz Val( 2p) 1.27010 -0.31295 59 C 6 pz Ryd( 3p) 0.00141 0.48548 60 C 6 dxy Ryd( 3d) 0.00093 2.23093 61 C 6 dxz Ryd( 3d) 0.00093 2.23093 62 C 6 dyz Ryd( 3d) 0.00093 2.23093 63 C 6 dx2y2 Ryd( 3d) 0.00008 1.75151 64 C 6 dz2 Ryd( 3d) 0.00008 1.75151 65 H 7 S Val( 1S) 0.70464 -0.07503 66 H 7 S Ryd( 2S) 0.00057 0.49385 67 H 7 px Ryd( 2p) 0.00017 2.36441 68 H 7 py Ryd( 2p) 0.00015 2.35536 69 H 7 pz Ryd( 2p) 0.00017 2.36441 70 H 8 S Val( 1S) 0.70464 -0.07503 71 H 8 S Ryd( 2S) 0.00057 0.49385 72 H 8 px Ryd( 2p) 0.00017 2.36441 73 H 8 py Ryd( 2p) 0.00017 2.36441 74 H 8 pz Ryd( 2p) 0.00015 2.35536 75 H 9 S Val( 1S) 0.70464 -0.07503 76 H 9 S Ryd( 2S) 0.00057 0.49385 77 H 9 px Ryd( 2p) 0.00015 2.35536 78 H 9 py Ryd( 2p) 0.00017 2.36441 79 H 9 pz Ryd( 2p) 0.00017 2.36441 80 C 10 S Cor( 1S) 1.99942 -10.26100 81 C 10 S Val( 2S) 1.21021 -0.52773 82 C 10 S Ryd( 3S) 0.00149 0.99784 83 C 10 S Ryd( 4S) 0.00002 4.09988 84 C 10 px Val( 2p) 1.27010 -0.31295 85 C 10 px Ryd( 3p) 0.00141 0.48548 86 C 10 py Val( 2p) 1.27010 -0.31295 87 C 10 py Ryd( 3p) 0.00141 0.48548 88 C 10 pz Val( 2p) 1.27010 -0.31295 89 C 10 pz Ryd( 3p) 0.00141 0.48548 90 C 10 dxy Ryd( 3d) 0.00093 2.23093 91 C 10 dxz Ryd( 3d) 0.00093 2.23093 92 C 10 dyz Ryd( 3d) 0.00093 2.23093 93 C 10 dx2y2 Ryd( 3d) 0.00008 1.75151 94 C 10 dz2 Ryd( 3d) 0.00008 1.75151 95 H 11 S Val( 1S) 0.70464 -0.07503 96 H 11 S Ryd( 2S) 0.00057 0.49385 97 H 11 px Ryd( 2p) 0.00015 2.35536 98 H 11 py Ryd( 2p) 0.00017 2.36441 99 H 11 pz Ryd( 2p) 0.00017 2.36441 100 H 12 S Val( 1S) 0.70464 -0.07503 101 H 12 S Ryd( 2S) 0.00057 0.49385 102 H 12 px Ryd( 2p) 0.00017 2.36441 103 H 12 py Ryd( 2p) 0.00015 2.35536 104 H 12 pz Ryd( 2p) 0.00017 2.36441 105 H 13 S Val( 1S) 0.70464 -0.07503 106 H 13 S Ryd( 2S) 0.00057 0.49385 107 H 13 px Ryd( 2p) 0.00017 2.36441 108 H 13 py Ryd( 2p) 0.00017 2.36441 109 H 13 pz Ryd( 2p) 0.00015 2.35536 110 C 14 S Cor( 1S) 1.99942 -10.26100 111 C 14 S Val( 2S) 1.21021 -0.52773 112 C 14 S Ryd( 3S) 0.00149 0.99784 113 C 14 S Ryd( 4S) 0.00002 4.09988 114 C 14 px Val( 2p) 1.27010 -0.31295 115 C 14 px Ryd( 3p) 0.00141 0.48548 116 C 14 py Val( 2p) 1.27010 -0.31295 117 C 14 py Ryd( 3p) 0.00141 0.48548 118 C 14 pz Val( 2p) 1.27010 -0.31295 119 C 14 pz Ryd( 3p) 0.00141 0.48548 120 C 14 dxy Ryd( 3d) 0.00093 2.23093 121 C 14 dxz Ryd( 3d) 0.00093 2.23093 122 C 14 dyz Ryd( 3d) 0.00093 2.23093 123 C 14 dx2y2 Ryd( 3d) 0.00008 1.75151 124 C 14 dz2 Ryd( 3d) 0.00008 1.75151 125 H 15 S Val( 1S) 0.70464 -0.07503 126 H 15 S Ryd( 2S) 0.00057 0.49385 127 H 15 px Ryd( 2p) 0.00015 2.35536 128 H 15 py Ryd( 2p) 0.00017 2.36441 129 H 15 pz Ryd( 2p) 0.00017 2.36441 130 H 16 S Val( 1S) 0.70464 -0.07503 131 H 16 S Ryd( 2S) 0.00057 0.49385 132 H 16 px Ryd( 2p) 0.00017 2.36441 133 H 16 py Ryd( 2p) 0.00015 2.35536 134 H 16 pz Ryd( 2p) 0.00017 2.36441 135 H 17 S Val( 1S) 0.70464 -0.07503 136 H 17 S Ryd( 2S) 0.00057 0.49385 137 H 17 px Ryd( 2p) 0.00017 2.36441 138 H 17 py Ryd( 2p) 0.00017 2.36441 139 H 17 pz Ryd( 2p) 0.00015 2.35536 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 1.58299 9.99838 3.37584 0.04279 13.41701 C 2 -1.02862 1.99942 5.02052 0.00868 7.02862 H 3 0.29429 0.00000 0.70464 0.00106 0.70571 H 4 0.29429 0.00000 0.70464 0.00106 0.70571 H 5 0.29429 0.00000 0.70464 0.00106 0.70571 C 6 -1.02862 1.99942 5.02052 0.00868 7.02862 H 7 0.29429 0.00000 0.70464 0.00106 0.70571 H 8 0.29429 0.00000 0.70464 0.00106 0.70571 H 9 0.29429 0.00000 0.70464 0.00106 0.70571 C 10 -1.02862 1.99942 5.02052 0.00868 7.02862 H 11 0.29429 0.00000 0.70464 0.00106 0.70571 H 12 0.29429 0.00000 0.70464 0.00106 0.70571 H 13 0.29429 0.00000 0.70464 0.00106 0.70571 C 14 -1.02862 1.99942 5.02052 0.00868 7.02862 H 15 0.29429 0.00000 0.70464 0.00106 0.70571 H 16 0.29429 0.00000 0.70464 0.00106 0.70571 H 17 0.29429 0.00000 0.70464 0.00106 0.70571 ======================================================================= * Total * 1.00000 17.99607 31.91365 0.09028 50.00000 Natural Population -------------------------------------------------------- Core 17.99607 ( 99.9782% of 18) Valence 31.91365 ( 99.7302% of 32) Natural Minimal Basis 49.90972 ( 99.8194% of 50) Natural Rydberg Basis 0.09028 ( 0.1806% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.10)3p( 2.28)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.81) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.81) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.81) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.81) 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 49.73496 0.26504 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 17.99606 ( 99.978% of 18) Valence Lewis 31.73890 ( 99.184% of 32) ================== ============================ Total Lewis 49.73496 ( 99.470% of 50) ----------------------------------------------------- Valence non-Lewis 0.21968 ( 0.439% of 50) Rydberg non-Lewis 0.04536 ( 0.091% of 50) ================== ============================ Total non-Lewis 0.26504 ( 0.530% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97858) BD ( 1) P 1 - C 2 ( 41.59%) 0.6449* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 0.4973 -0.0010 0.0000 0.4973 -0.0010 0.0000 0.4973 -0.0010 0.0514 0.0514 0.0514 0.0000 0.0000 ( 58.41%) 0.7642* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 -0.5048 0.0115 -0.5048 0.0115 -0.5048 0.0115 0.0165 0.0165 0.0165 0.0000 0.0000 2. (1.97858) BD ( 1) P 1 - C 6 ( 41.59%) 0.6449* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 -0.4973 0.0010 0.0000 -0.4973 0.0010 0.0000 0.4973 -0.0010 0.0514 -0.0514 -0.0514 0.0000 0.0000 ( 58.41%) 0.7642* C 6 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 0.5048 -0.0115 0.5048 -0.0115 -0.5048 0.0115 0.0165 -0.0165 -0.0165 0.0000 0.0000 3. (1.97858) BD ( 1) P 1 - C 10 ( 41.59%) 0.6449* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 0.4973 -0.0010 0.0000 -0.4973 0.0010 0.0000 -0.4973 0.0010 -0.0514 -0.0514 0.0514 0.0000 0.0000 ( 58.41%) 0.7642* C 10 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 -0.5048 0.0115 0.5048 -0.0115 0.5048 -0.0115 -0.0165 -0.0165 0.0165 0.0000 0.0000 4. (1.97858) BD ( 1) P 1 - C 14 ( 41.59%) 0.6449* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 -0.4973 0.0010 0.0000 0.4973 -0.0010 0.0000 -0.4973 0.0010 -0.0514 0.0514 -0.0514 0.0000 0.0000 ( 58.41%) 0.7642* C 14 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 0.5048 -0.0115 -0.5048 0.0115 0.5048 -0.0115 -0.0165 0.0165 -0.0165 0.0000 0.0000 5. (1.98538) BD ( 1) C 2 - H 3 ( 64.62%) 0.8038* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.4944 0.0121 -0.5053 0.0124 0.4944 0.0121 -0.0125 0.0102 -0.0125 -0.0045 -0.0026 ( 35.38%) 0.5949* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0140 0.0104 -0.0140 6. (1.98538) BD ( 1) C 2 - H 4 ( 64.62%) 0.8038* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.4944 0.0121 0.4944 0.0121 -0.5053 0.0124 0.0102 -0.0125 -0.0125 0.0000 0.0052 ( 35.38%) 0.5949* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0140 -0.0140 0.0104 7. (1.98538) BD ( 1) C 2 - H 5 ( 64.62%) 0.8038* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.5053 0.0124 0.4944 0.0121 0.4944 0.0121 -0.0125 -0.0125 0.0102 0.0045 -0.0026 ( 35.38%) 0.5949* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0104 -0.0140 -0.0140 8. (1.98538) BD ( 1) C 6 - H 7 ( 64.62%) 0.8038* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.4944 -0.0121 0.5053 -0.0124 0.4944 0.0121 -0.0125 -0.0102 0.0125 -0.0045 -0.0026 ( 35.38%) 0.5949* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0140 -0.0104 -0.0140 9. (1.98538) BD ( 1) C 6 - H 8 ( 64.62%) 0.8038* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.4944 -0.0121 -0.4944 -0.0121 -0.5053 0.0124 0.0102 0.0125 0.0125 0.0000 0.0052 ( 35.38%) 0.5949* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0140 0.0140 0.0104 10. (1.98538) BD ( 1) C 6 - H 9 ( 64.62%) 0.8038* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.5053 -0.0124 -0.4944 -0.0121 0.4944 0.0121 -0.0125 0.0125 -0.0102 0.0045 -0.0026 ( 35.38%) 0.5949* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0104 0.0140 -0.0140 11. (1.98538) BD ( 1) C 10 - H 11 ( 64.62%) 0.8038* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.5053 0.0124 -0.4944 -0.0121 -0.4944 -0.0121 0.0125 0.0125 0.0102 0.0045 -0.0026 ( 35.38%) 0.5949* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0104 0.0140 0.0140 12. (1.98538) BD ( 1) C 10 - H 12 ( 64.62%) 0.8038* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.4944 0.0121 0.5053 -0.0124 -0.4944 -0.0121 0.0125 -0.0102 -0.0125 -0.0045 -0.0026 ( 35.38%) 0.5949* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0140 -0.0104 0.0140 13. (1.98538) BD ( 1) C 10 - H 13 ( 64.62%) 0.8038* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.4944 0.0121 -0.4944 -0.0121 0.5053 -0.0124 -0.0102 0.0125 -0.0125 0.0000 0.0052 ( 35.38%) 0.5949* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0140 0.0140 -0.0104 14. (1.98538) BD ( 1) C 14 - H 15 ( 64.62%) 0.8038* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 0.5053 -0.0124 0.4944 0.0121 -0.4944 -0.0121 0.0125 -0.0125 -0.0102 0.0045 -0.0026 ( 35.38%) 0.5949* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0104 -0.0140 0.0140 15. (1.98538) BD ( 1) C 14 - H 16 ( 64.62%) 0.8038* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.4944 -0.0121 -0.5053 0.0124 -0.4944 -0.0121 0.0125 0.0102 0.0125 -0.0045 -0.0026 ( 35.38%) 0.5949* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0140 0.0104 0.0140 16. (1.98538) BD ( 1) C 14 - H 17 ( 64.62%) 0.8038* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0001 0.5048 -0.0074 0.0005 -0.4944 -0.0121 0.4944 0.0121 0.5053 -0.0124 -0.0102 -0.0125 0.0125 0.0000 0.0052 ( 35.38%) 0.5949* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0140 -0.0140 -0.0104 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. (1.99882) 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. (1.99985) 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. (1.99985) 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. (1.99985) 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. (0.00471) RY*( 1) P 1 s( 0.00%)p 1.00( 3.79%)d25.40( 96.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1017 -0.1659 0.9809 0.0000 0.0000 0.0000 0.0000 27. (0.00471) RY*( 2) P 1 s( 0.00%)p 1.00( 3.79%)d25.40( 96.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1017 -0.1659 0.0000 0.0000 0.0000 0.0000 0.9809 0.0000 0.0000 0.0000 28. (0.00471) RY*( 3) P 1 s( 0.00%)p 1.00( 3.79%)d25.40( 96.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1017 -0.1659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9809 0.0000 0.0000 29. (0.00386) 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. (0.00386) 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. (0.00210) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0020 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. (0.00042) RY*( 7) P 1 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.9861 0.1653 0.0000 0.0000 0.0000 0.0000 33. (0.00042) RY*( 8) P 1 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1653 0.0000 0.0000 34. (0.00042) RY*( 9) P 1 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.9861 0.0000 0.0000 0.0000 0.0000 0.1653 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00106) RY*( 1) C 2 s( 59.34%)p 0.66( 39.11%)d 0.03( 1.55%) 0.0000 -0.0248 0.7668 0.0695 0.0125 0.3609 0.0125 0.3609 0.0125 0.3609 0.0718 0.0718 0.0718 0.0000 0.0000 37. (0.00082) RY*( 2) C 2 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.6608 0.0036 0.6835 -0.0001 -0.0227 -0.0062 0.1864 -0.1802 0.1682 0.0049 38. (0.00082) RY*( 3) C 2 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.4078 -0.0020 -0.3684 0.0041 0.7762 0.2116 -0.1004 -0.1112 0.0049 -0.1682 39. (0.00014) RY*( 4) C 2 s( 26.72%)p 1.97( 52.71%)d 0.77( 20.58%) 0.0000 0.0309 0.5145 0.0393 0.0154 -0.4189 0.0154 -0.4189 0.0154 -0.4189 0.2619 0.2619 0.2619 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.89%)p 0.00( 0.03%)d 0.00( 0.08%) 41. (0.00001) RY*( 6) C 2 s( 5.18%)p 1.43( 7.40%)d16.87( 87.42%) 42. (0.00001) RY*( 7) C 2 s( 4.78%)p 1.54( 7.36%)d18.38( 87.86%) 43. (0.00001) RY*( 8) C 2 s( 4.21%)p 1.74( 7.32%)d21.02( 88.47%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 2.64%)d36.89( 97.36%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 2.64%)d36.91( 97.36%) 46. (0.00060) RY*( 1) H 3 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.0971 -0.1600 -0.0971 47. (0.00006) RY*( 2) H 3 s( 4.24%)p22.58( 95.76%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 50. (0.00060) RY*( 1) H 4 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.0971 -0.0971 -0.1600 51. (0.00005) RY*( 2) H 4 s( 0.63%)p99.99( 99.37%) 52. (0.00006) RY*( 3) H 4 s( 3.61%)p26.70( 96.39%) 53. (0.00000) RY*( 4) H 4 s( 0.25%)p99.99( 99.75%) 54. (0.00060) RY*( 1) H 5 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.1600 -0.0971 -0.0971 55. (0.00006) RY*( 2) H 5 s( 3.64%)p26.47( 96.36%) 56. (0.00005) RY*( 3) H 5 s( 0.60%)p99.99( 99.40%) 57. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 58. (0.00106) RY*( 1) C 6 s( 59.34%)p 0.66( 39.11%)d 0.03( 1.55%) 0.0000 -0.0248 0.7668 0.0695 -0.0125 -0.3609 -0.0125 -0.3609 0.0125 0.3609 0.0718 -0.0718 -0.0718 0.0000 0.0000 59. (0.00082) RY*( 2) C 6 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.6608 0.0036 0.6835 0.0001 0.0227 0.0062 0.1864 -0.1802 -0.1682 -0.0049 60. (0.00082) RY*( 3) C 6 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0022 0.4078 0.0020 0.3684 0.0041 0.7762 0.2116 0.1004 0.1112 0.0049 -0.1682 61. (0.00014) RY*( 4) C 6 s( 26.72%)p 1.97( 52.71%)d 0.77( 20.58%) 0.0000 0.0309 0.5145 0.0393 -0.0154 0.4189 -0.0154 0.4189 0.0154 -0.4189 0.2619 -0.2619 -0.2619 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.89%)p 0.00( 0.03%)d 0.00( 0.08%) 63. (0.00001) RY*( 6) C 6 s( 5.18%)p 1.43( 7.40%)d16.87( 87.42%) 64. (0.00001) RY*( 7) C 6 s( 4.78%)p 1.54( 7.36%)d18.38( 87.86%) 65. (0.00001) RY*( 8) C 6 s( 4.21%)p 1.74( 7.32%)d21.02( 88.47%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 2.64%)d36.89( 97.36%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 2.64%)d36.91( 97.36%) 68. (0.00060) RY*( 1) H 7 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.0971 0.1600 -0.0971 69. (0.00006) RY*( 2) H 7 s( 4.24%)p22.58( 95.76%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.25%)p99.99( 99.75%) 72. (0.00060) RY*( 1) H 8 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.0971 0.0971 -0.1600 73. (0.00005) RY*( 2) H 8 s( 0.63%)p99.99( 99.37%) 74. (0.00006) RY*( 3) H 8 s( 3.61%)p26.70( 96.39%) 75. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 76. (0.00060) RY*( 1) H 9 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.1600 0.0971 -0.0971 77. (0.00006) RY*( 2) H 9 s( 3.64%)p26.47( 96.36%) 78. (0.00005) RY*( 3) H 9 s( 0.60%)p99.99( 99.40%) 79. (0.00000) RY*( 4) H 9 s( 0.25%)p99.99( 99.75%) 80. (0.00106) RY*( 1) C 10 s( 59.34%)p 0.66( 39.11%)d 0.03( 1.55%) 0.0000 -0.0248 0.7668 0.0695 0.0125 0.3609 -0.0125 -0.3609 -0.0125 -0.3609 -0.0718 -0.0718 0.0718 0.0000 0.0000 81. (0.00082) RY*( 2) C 10 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0035 0.6608 0.0036 0.6835 -0.0001 -0.0227 -0.0062 0.1864 0.1802 -0.1682 -0.0049 82. (0.00082) RY*( 3) C 10 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0022 0.4078 -0.0020 -0.3684 0.0041 0.7762 0.2116 -0.1004 0.1112 -0.0049 0.1682 83. (0.00014) RY*( 4) C 10 s( 26.72%)p 1.97( 52.71%)d 0.77( 20.58%) 0.0000 0.0309 0.5145 0.0393 0.0154 -0.4189 -0.0154 0.4189 -0.0154 0.4189 -0.2619 -0.2619 0.2619 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.89%)p 0.00( 0.03%)d 0.00( 0.08%) 85. (0.00001) RY*( 6) C 10 s( 5.18%)p 1.43( 7.40%)d16.87( 87.42%) 86. (0.00001) RY*( 7) C 10 s( 4.78%)p 1.54( 7.36%)d18.38( 87.86%) 87. (0.00001) RY*( 8) C 10 s( 4.21%)p 1.74( 7.32%)d21.02( 88.47%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 2.64%)d36.89( 97.36%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 2.64%)d36.91( 97.36%) 90. (0.00060) RY*( 1) H 11 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.1600 0.0971 0.0971 91. (0.00006) RY*( 2) H 11 s( 3.64%)p26.47( 96.36%) 92. (0.00005) RY*( 3) H 11 s( 0.60%)p99.99( 99.40%) 93. (0.00000) RY*( 4) H 11 s( 0.25%)p99.99( 99.75%) 94. (0.00060) RY*( 1) H 12 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.0971 0.1600 0.0971 95. (0.00006) RY*( 2) H 12 s( 4.24%)p22.58( 95.76%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 98. (0.00060) RY*( 1) H 13 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 -0.0971 0.0971 0.1600 99. (0.00005) RY*( 2) H 13 s( 0.63%)p99.99( 99.37%) 100. (0.00006) RY*( 3) H 13 s( 3.61%)p26.70( 96.39%) 101. (0.00000) RY*( 4) H 13 s( 0.25%)p99.99( 99.75%) 102. (0.00106) RY*( 1) C 14 s( 59.34%)p 0.66( 39.11%)d 0.03( 1.55%) 0.0000 -0.0248 0.7668 0.0695 -0.0125 -0.3609 0.0125 0.3609 -0.0125 -0.3609 -0.0718 0.0718 -0.0718 0.0000 0.0000 103. (0.00082) RY*( 2) C 14 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0035 0.6608 0.0036 0.6835 0.0001 0.0227 0.0062 0.1864 0.1802 0.1682 0.0049 104. (0.00082) RY*( 3) C 14 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.4078 0.0020 0.3684 0.0041 0.7762 0.2116 0.1004 -0.1112 -0.0049 0.1682 105. (0.00014) RY*( 4) C 14 s( 26.72%)p 1.97( 52.71%)d 0.77( 20.58%) 0.0000 0.0309 0.5145 0.0393 -0.0154 0.4189 0.0154 -0.4189 -0.0154 0.4189 -0.2619 0.2619 -0.2619 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.89%)p 0.00( 0.03%)d 0.00( 0.08%) 107. (0.00001) RY*( 6) C 14 s( 5.18%)p 1.43( 7.40%)d16.87( 87.42%) 108. (0.00001) RY*( 7) C 14 s( 4.78%)p 1.54( 7.36%)d18.38( 87.86%) 109. (0.00001) RY*( 8) C 14 s( 4.21%)p 1.74( 7.32%)d21.02( 88.47%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 2.64%)d36.89( 97.36%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 2.64%)d36.91( 97.36%) 112. (0.00060) RY*( 1) H 15 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.1600 -0.0971 0.0971 113. (0.00006) RY*( 2) H 15 s( 3.64%)p26.47( 96.36%) 114. (0.00005) RY*( 3) H 15 s( 0.60%)p99.99( 99.40%) 115. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 116. (0.00060) RY*( 1) H 16 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.0971 -0.1600 0.0971 117. (0.00006) RY*( 2) H 16 s( 4.24%)p22.58( 95.76%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.25%)p99.99( 99.75%) 120. (0.00060) RY*( 1) H 17 s( 95.55%)p 0.05( 4.45%) -0.0018 0.9775 0.0971 -0.0971 0.1600 121. (0.00005) RY*( 2) H 17 s( 0.63%)p99.99( 99.37%) 122. (0.00006) RY*( 3) H 17 s( 3.61%)p26.70( 96.39%) 123. (0.00000) RY*( 4) H 17 s( 0.25%)p99.99( 99.75%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 58.41%) 0.7642* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 0.4973 -0.0010 0.0000 0.4973 -0.0010 0.0000 0.4973 -0.0010 0.0514 0.0514 0.0514 0.0000 0.0000 ( 41.59%) -0.6449* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 -0.5048 0.0115 -0.5048 0.0115 -0.5048 0.0115 0.0165 0.0165 0.0165 0.0000 0.0000 125. (0.04344) BD*( 1) P 1 - C 6 ( 58.41%) 0.7642* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 -0.4973 0.0010 0.0000 -0.4973 0.0010 0.0000 0.4973 -0.0010 0.0514 -0.0514 -0.0514 0.0000 0.0000 ( 41.59%) -0.6449* C 6 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 0.5048 -0.0115 0.5048 -0.0115 -0.5048 0.0115 0.0165 -0.0165 -0.0165 0.0000 0.0000 126. (0.04344) BD*( 1) P 1 - C 10 ( 58.41%) 0.7642* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 0.4973 -0.0010 0.0000 -0.4973 0.0010 0.0000 -0.4973 0.0010 -0.0514 -0.0514 0.0514 0.0000 0.0000 ( 41.59%) -0.6449* C 10 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 -0.5048 0.0115 0.5048 -0.0115 0.5048 -0.0115 -0.0165 -0.0165 0.0165 0.0000 0.0000 127. (0.04344) BD*( 1) P 1 - C 14 ( 58.41%) 0.7642* P 1 s( 25.00%)p 2.97( 74.21%)d 0.03( 0.79%) 0.0000 0.0001 0.5000 -0.0010 0.0000 0.0000 -0.4973 0.0010 0.0000 0.4973 -0.0010 0.0000 -0.4973 0.0010 -0.0514 0.0514 -0.0514 0.0000 0.0000 ( 41.59%) -0.6449* C 14 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.08%) 0.0002 0.4836 0.0196 -0.0021 0.5048 -0.0115 -0.5048 0.0115 0.5048 -0.0115 -0.0165 0.0165 -0.0165 0.0000 0.0000 128. (0.00383) BD*( 1) C 2 - H 3 ( 35.38%) 0.5949* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.4944 -0.0121 0.5053 -0.0124 -0.4944 -0.0121 0.0125 -0.0102 0.0125 0.0045 0.0026 ( 64.62%) -0.8038* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0140 -0.0104 0.0140 129. (0.00383) BD*( 1) C 2 - H 4 ( 35.38%) 0.5949* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.4944 -0.0121 -0.4944 -0.0121 0.5053 -0.0124 -0.0102 0.0125 0.0125 0.0000 -0.0052 ( 64.62%) -0.8038* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0140 0.0140 -0.0104 130. (0.00383) BD*( 1) C 2 - H 5 ( 35.38%) 0.5949* C 2 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.5053 -0.0124 -0.4944 -0.0121 -0.4944 -0.0121 0.0125 0.0125 -0.0102 -0.0045 0.0026 ( 64.62%) -0.8038* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0104 0.0140 0.0140 131. (0.00383) BD*( 1) C 6 - H 7 ( 35.38%) 0.5949* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.4944 0.0121 -0.5053 0.0124 -0.4944 -0.0121 0.0125 0.0102 -0.0125 0.0045 0.0026 ( 64.62%) -0.8038* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0140 0.0104 0.0140 132. (0.00383) BD*( 1) C 6 - H 8 ( 35.38%) 0.5949* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.4944 0.0121 0.4944 0.0121 0.5053 -0.0124 -0.0102 -0.0125 -0.0125 0.0000 -0.0052 ( 64.62%) -0.8038* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0140 -0.0140 -0.0104 133. (0.00383) BD*( 1) C 6 - H 9 ( 35.38%) 0.5949* C 6 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.5053 0.0124 0.4944 0.0121 -0.4944 -0.0121 0.0125 -0.0125 0.0102 -0.0045 0.0026 ( 64.62%) -0.8038* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0104 -0.0140 0.0140 134. (0.00383) BD*( 1) C 10 - H 11 ( 35.38%) 0.5949* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.5053 -0.0124 0.4944 0.0121 0.4944 0.0121 -0.0125 -0.0125 -0.0102 -0.0045 0.0026 ( 64.62%) -0.8038* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0104 -0.0140 -0.0140 135. (0.00383) BD*( 1) C 10 - H 12 ( 35.38%) 0.5949* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.4944 -0.0121 -0.5053 0.0124 0.4944 0.0121 -0.0125 0.0102 0.0125 0.0045 0.0026 ( 64.62%) -0.8038* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0140 0.0104 -0.0140 136. (0.00383) BD*( 1) C 10 - H 13 ( 35.38%) 0.5949* C 10 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.4944 -0.0121 0.4944 0.0121 -0.5053 0.0124 0.0102 -0.0125 0.0125 0.0000 -0.0052 ( 64.62%) -0.8038* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0140 -0.0140 0.0104 137. (0.00383) BD*( 1) C 14 - H 15 ( 35.38%) 0.5949* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 -0.5053 0.0124 -0.4944 -0.0121 0.4944 0.0121 -0.0125 0.0125 0.0102 -0.0045 0.0026 ( 64.62%) -0.8038* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0104 0.0140 -0.0140 138. (0.00383) BD*( 1) C 14 - H 16 ( 35.38%) 0.5949* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.4944 0.0121 0.5053 -0.0124 0.4944 0.0121 -0.0125 -0.0102 -0.0125 0.0045 0.0026 ( 64.62%) -0.8038* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0140 -0.0104 -0.0140 139. (0.00383) BD*( 1) C 14 - H 17 ( 35.38%) 0.5949* C 14 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0001 -0.5048 0.0074 -0.0005 0.4944 0.0121 -0.4944 -0.0121 -0.5053 0.0124 0.0102 0.0125 -0.0125 0.0000 -0.0052 ( 64.62%) -0.8038* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0140 0.0140 0.0104 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 ======================================================================================== None exceeding thresholds 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 2.01 0.76 0.035 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 2.01 0.76 0.035 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 2.01 0.76 0.035 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.02 1.04 0.029 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.02 1.04 0.029 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.02 1.04 0.029 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 2.01 0.76 0.035 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 2.01 0.76 0.035 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 2.01 0.76 0.035 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.02 1.04 0.029 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.02 1.04 0.029 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.02 1.04 0.029 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 2.01 0.76 0.035 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 2.01 0.76 0.035 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 2.01 0.76 0.035 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.02 1.04 0.029 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.02 1.04 0.029 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.02 1.04 0.029 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 2.01 0.76 0.035 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 2.01 0.76 0.035 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 2.01 0.76 0.035 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 1.02 1.04 0.029 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.02 1.04 0.029 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.02 1.04 0.029 5. BD ( 1) C 2 - H 3 /127. BD*( 1) P 1 - C 14 2.53 0.69 0.038 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.53 0.69 0.038 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.53 0.69 0.038 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.53 0.69 0.038 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.53 0.69 0.038 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.53 0.69 0.038 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.53 0.69 0.038 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.53 0.69 0.038 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.53 0.69 0.038 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.53 0.69 0.038 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.53 0.69 0.038 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 2.53 0.69 0.038 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.83 7.44 0.071 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.83 7.44 0.071 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.83 7.44 0.071 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.83 7.44 0.071 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.57 10.82 0.070 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.57 10.82 0.070 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.57 10.82 0.070 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.57 10.82 0.070 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.57 10.82 0.070 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.57 10.82 0.070 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.57 10.82 0.070 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.57 10.82 0.070 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.57 10.82 0.070 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.57 10.82 0.070 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.57 10.82 0.070 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.57 10.82 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 1.97858 -0.76228 125(g),126(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.97858 -0.76228 124(g),126(g),127(g),129(v) 135(v),137(v) 3. BD ( 1) P 1 - C 10 1.97858 -0.76228 124(g),125(g),127(g),130(v) 131(v),139(v) 4. BD ( 1) P 1 - C 14 1.97858 -0.76228 124(g),125(g),126(g),128(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98538 -0.69191 127(v) 6. BD ( 1) C 2 - H 4 1.98538 -0.69191 125(v) 7. BD ( 1) C 2 - H 5 1.98538 -0.69191 126(v) 8. BD ( 1) C 6 - H 7 1.98538 -0.69191 126(v) 9. BD ( 1) C 6 - H 8 1.98538 -0.69191 124(v) 10. BD ( 1) C 6 - H 9 1.98538 -0.69191 127(v) 11. BD ( 1) C 10 - H 11 1.98538 -0.69191 124(v) 12. BD ( 1) C 10 - H 12 1.98538 -0.69191 125(v) 13. BD ( 1) C 10 - H 13 1.98538 -0.69191 127(v) 14. BD ( 1) C 14 - H 15 1.98538 -0.69191 125(v) 15. BD ( 1) C 14 - H 16 1.98538 -0.69191 124(v) 16. BD ( 1) C 14 - H 17 1.98538 -0.69191 126(v) 17. CR ( 1) P 1 2.00000 -76.54353 18. CR ( 2) P 1 1.99882 -7.43803 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99985 -4.96330 20. CR ( 4) P 1 1.99985 -4.96330 21. CR ( 5) P 1 1.99985 -4.96330 22. CR ( 1) C 2 1.99942 -10.26097 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.26097 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.26097 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.26097 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00471 0.83080 27. RY*( 2) P 1 0.00471 0.83080 28. RY*( 3) P 1 0.00471 0.83080 29. RY*( 4) P 1 0.00386 0.63673 30. RY*( 5) P 1 0.00386 0.63673 31. RY*( 6) P 1 0.00210 0.51357 32. RY*( 7) P 1 0.00042 0.23490 33. RY*( 8) P 1 0.00042 0.23490 34. RY*( 9) P 1 0.00042 0.23490 35. RY*( 10) P 1 0.00000 3.21554 36. RY*( 1) C 2 0.00106 0.94058 37. RY*( 2) C 2 0.00082 0.66093 38. RY*( 3) C 2 0.00082 0.66093 39. RY*( 4) C 2 0.00014 0.84753 40. RY*( 5) C 2 0.00001 4.03972 41. RY*( 6) C 2 0.00001 2.02335 42. RY*( 7) C 2 0.00001 2.03577 43. RY*( 8) C 2 0.00001 2.05247 44. RY*( 9) C 2 0.00001 1.73908 45. RY*( 10) C 2 0.00001 1.73914 46. RY*( 1) H 3 0.00060 0.56172 47. RY*( 2) H 3 0.00006 2.06399 48. RY*( 3) H 3 0.00005 2.13769 49. RY*( 4) H 3 0.00000 2.80984 50. RY*( 1) H 4 0.00060 0.56172 51. RY*( 2) H 4 0.00005 2.12672 52. RY*( 3) H 4 0.00006 2.07496 53. RY*( 4) H 4 0.00000 2.80984 54. RY*( 1) H 5 0.00060 0.56172 55. RY*( 2) H 5 0.00006 2.07444 56. RY*( 3) H 5 0.00005 2.12724 57. RY*( 4) H 5 0.00000 2.80984 58. RY*( 1) C 6 0.00106 0.94058 59. RY*( 2) C 6 0.00082 0.66093 60. RY*( 3) C 6 0.00082 0.66093 61. RY*( 4) C 6 0.00014 0.84753 62. RY*( 5) C 6 0.00001 4.03972 63. RY*( 6) C 6 0.00001 2.02335 64. RY*( 7) C 6 0.00001 2.03577 65. RY*( 8) C 6 0.00001 2.05247 66. RY*( 9) C 6 0.00001 1.73908 67. RY*( 10) C 6 0.00001 1.73914 68. RY*( 1) H 7 0.00060 0.56172 69. RY*( 2) H 7 0.00006 2.06399 70. RY*( 3) H 7 0.00005 2.13769 71. RY*( 4) H 7 0.00000 2.80984 72. RY*( 1) H 8 0.00060 0.56172 73. RY*( 2) H 8 0.00005 2.12672 74. RY*( 3) H 8 0.00006 2.07496 75. RY*( 4) H 8 0.00000 2.80984 76. RY*( 1) H 9 0.00060 0.56172 77. RY*( 2) H 9 0.00006 2.07444 78. RY*( 3) H 9 0.00005 2.12724 79. RY*( 4) H 9 0.00000 2.80984 80. RY*( 1) C 10 0.00106 0.94058 81. RY*( 2) C 10 0.00082 0.66093 82. RY*( 3) C 10 0.00082 0.66093 83. RY*( 4) C 10 0.00014 0.84753 84. RY*( 5) C 10 0.00001 4.03972 85. RY*( 6) C 10 0.00001 2.02335 86. RY*( 7) C 10 0.00001 2.03577 87. RY*( 8) C 10 0.00001 2.05247 88. RY*( 9) C 10 0.00001 1.73908 89. RY*( 10) C 10 0.00001 1.73914 90. RY*( 1) H 11 0.00060 0.56172 91. RY*( 2) H 11 0.00006 2.07444 92. RY*( 3) H 11 0.00005 2.12724 93. RY*( 4) H 11 0.00000 2.80984 94. RY*( 1) H 12 0.00060 0.56172 95. RY*( 2) H 12 0.00006 2.06399 96. RY*( 3) H 12 0.00005 2.13769 97. RY*( 4) H 12 0.00000 2.80984 98. RY*( 1) H 13 0.00060 0.56172 99. RY*( 2) H 13 0.00005 2.12672 100. RY*( 3) H 13 0.00006 2.07496 101. RY*( 4) H 13 0.00000 2.80984 102. RY*( 1) C 14 0.00106 0.94058 103. RY*( 2) C 14 0.00082 0.66093 104. RY*( 3) C 14 0.00082 0.66093 105. RY*( 4) C 14 0.00014 0.84753 106. RY*( 5) C 14 0.00001 4.03972 107. RY*( 6) C 14 0.00001 2.02335 108. RY*( 7) C 14 0.00001 2.03577 109. RY*( 8) C 14 0.00001 2.05247 110. RY*( 9) C 14 0.00001 1.73908 111. RY*( 10) C 14 0.00001 1.73914 112. RY*( 1) H 15 0.00060 0.56172 113. RY*( 2) H 15 0.00006 2.07444 114. RY*( 3) H 15 0.00005 2.12724 115. RY*( 4) H 15 0.00000 2.80984 116. RY*( 1) H 16 0.00060 0.56172 117. RY*( 2) H 16 0.00006 2.06399 118. RY*( 3) H 16 0.00005 2.13769 119. RY*( 4) H 16 0.00000 2.80984 120. RY*( 1) H 17 0.00060 0.56172 121. RY*( 2) H 17 0.00005 2.12672 122. RY*( 3) H 17 0.00006 2.07496 123. RY*( 4) H 17 0.00000 2.80984 124. BD*( 1) P 1 - C 2 0.04344 -0.00246 125. BD*( 1) P 1 - C 6 0.04344 -0.00246 126. BD*( 1) P 1 - C 10 0.04344 -0.00246 127. BD*( 1) P 1 - C 14 0.04344 -0.00246 128. BD*( 1) C 2 - H 3 0.00383 0.28102 129. BD*( 1) C 2 - H 4 0.00383 0.28102 130. BD*( 1) C 2 - H 5 0.00383 0.28102 131. BD*( 1) C 6 - H 7 0.00383 0.28102 132. BD*( 1) C 6 - H 8 0.00383 0.28102 133. BD*( 1) C 6 - H 9 0.00383 0.28102 134. BD*( 1) C 10 - H 11 0.00383 0.28102 135. BD*( 1) C 10 - H 12 0.00383 0.28102 136. BD*( 1) C 10 - H 13 0.00383 0.28102 137. BD*( 1) C 14 - H 15 0.00383 0.28102 138. BD*( 1) C 14 - H 16 0.00383 0.28102 139. BD*( 1) C 14 - H 17 0.00383 0.28102 ------------------------------- Total Lewis 49.73496 ( 99.4699%) Valence non-Lewis 0.21968 ( 0.4394%) Rydberg non-Lewis 0.04536 ( 0.0907%) ------------------------------- 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 -0.008786514 -0.008786514 -0.008786514 3 1 -0.000355500 0.000119327 -0.000355500 4 1 -0.000355500 -0.000355500 0.000119327 5 1 0.000119327 -0.000355500 -0.000355500 6 6 0.008786514 0.008786514 -0.008786514 7 1 0.000355500 -0.000119327 -0.000355500 8 1 0.000355500 0.000355500 0.000119327 9 1 -0.000119327 0.000355500 -0.000355500 10 6 -0.008786514 0.008786514 0.008786514 11 1 0.000119327 0.000355500 0.000355500 12 1 -0.000355500 -0.000119327 0.000355500 13 1 -0.000355500 0.000355500 -0.000119327 14 6 0.008786514 -0.008786514 0.008786514 15 1 -0.000119327 -0.000355500 0.000355500 16 1 0.000355500 0.000119327 0.000355500 17 1 0.000355500 -0.000355500 -0.000119327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786514 RMS 0.004269449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016243496 RMS 0.003593905 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 --- 0.00314 0.00314 0.00314 0.00314 0.04803 Eigenvalues --- 0.04803 0.04803 0.05793 0.05793 0.05793 Eigenvalues --- 0.05793 0.05793 0.05793 0.05793 0.05793 Eigenvalues --- 0.14420 0.14420 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 0.21645 Eigenvalues --- 0.21645 0.21645 0.21645 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 RFO step: Lambda=-4.78424513D-03 EMin= 3.14376305D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03337628 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52292 -0.01624 0.00000 -0.07342 -0.07342 3.44950 R2 3.52292 -0.01624 0.00000 -0.07342 -0.07342 3.44950 R3 3.52292 -0.01624 0.00000 -0.07342 -0.07342 3.44950 R4 3.52292 -0.01624 0.00000 -0.07342 -0.07342 3.44950 R5 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R6 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R7 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R8 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R9 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R10 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R11 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R12 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R13 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R14 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R15 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 R16 2.06613 -0.00048 0.00000 -0.00137 -0.00137 2.06476 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 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A8 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A9 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A10 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A11 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A12 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A13 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A14 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A15 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A16 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A17 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A18 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A19 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A20 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A21 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A22 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A23 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A24 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A25 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A26 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A27 1.90847 -0.00020 0.00000 -0.00122 -0.00122 1.90724 A28 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A29 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 A30 1.91280 0.00020 0.00000 0.00122 0.00121 1.91401 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016243 0.000015 NO RMS Force 0.003594 0.000010 NO Maximum Displacement 0.044215 0.000060 NO RMS Displacement 0.033376 0.000040 NO Predicted change in Energy=-2.443843D-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 1.053892 1.053892 1.053892 3 1 0 1.683202 0.420047 1.683202 4 1 0 1.683202 1.683202 0.420047 5 1 0 0.420047 1.683202 1.683202 6 6 0 -1.053892 -1.053892 1.053892 7 1 0 -1.683202 -0.420047 1.683202 8 1 0 -1.683202 -1.683202 0.420047 9 1 0 -0.420047 -1.683202 1.683202 10 6 0 1.053892 -1.053892 -1.053892 11 1 0 0.420047 -1.683202 -1.683202 12 1 0 1.683202 -0.420047 -1.683202 13 1 0 1.683202 -1.683202 -0.420047 14 6 0 -1.053892 1.053892 -1.053892 15 1 0 -0.420047 1.683202 -1.683202 16 1 0 -1.683202 0.420047 -1.683202 17 1 0 -1.683202 1.683202 -0.420047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825395 0.000000 3 H 2.417184 1.092622 0.000000 4 H 2.417184 1.092622 1.786372 0.000000 5 H 2.417184 1.092622 1.786372 1.786372 0.000000 6 C 1.825395 2.980857 3.171784 3.922389 3.171784 7 H 2.417184 3.171784 3.469645 4.165561 2.974444 8 H 2.417184 3.922389 4.165561 4.760816 4.165561 9 H 2.417184 3.171784 2.974444 4.165561 3.469645 10 C 1.825395 2.980857 3.171784 3.171784 3.922389 11 H 2.417184 3.922389 4.165561 4.165561 4.760816 12 H 2.417184 3.171784 3.469645 2.974444 4.165561 13 H 2.417184 3.171784 2.974444 3.469645 4.165561 14 C 1.825395 2.980857 3.922389 3.171784 3.171784 15 H 2.417184 3.171784 4.165561 2.974444 3.469645 16 H 2.417184 3.922389 4.760816 4.165561 4.165561 17 H 2.417184 3.171784 4.165561 3.469645 2.974444 6 7 8 9 10 6 C 0.000000 7 H 1.092622 0.000000 8 H 1.092622 1.786372 0.000000 9 H 1.092622 1.786372 1.786372 0.000000 10 C 2.980857 3.922389 3.171784 3.171784 0.000000 11 H 3.171784 4.165561 2.974444 3.469645 1.092622 12 H 3.922389 4.760816 4.165561 4.165561 1.092622 13 H 3.171784 4.165561 3.469645 2.974444 1.092622 14 C 2.980857 3.171784 3.171784 3.922389 2.980857 15 H 3.922389 4.165561 4.165561 4.760816 3.171784 16 H 3.171784 3.469645 2.974444 4.165561 3.171784 17 H 3.171784 2.974444 3.469645 4.165561 3.922389 11 12 13 14 15 11 H 0.000000 12 H 1.786372 0.000000 13 H 1.786372 1.786372 0.000000 14 C 3.171784 3.171784 3.922389 0.000000 15 H 3.469645 2.974444 4.165561 1.092622 0.000000 16 H 2.974444 3.469645 4.165561 1.092622 1.786372 17 H 4.165561 4.165561 4.760816 1.092622 1.786372 16 17 16 H 0.000000 17 H 1.786372 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 1.053892 1.053892 1.053892 3 1 0 1.683202 0.420047 1.683202 4 1 0 1.683202 1.683202 0.420047 5 1 0 0.420047 1.683202 1.683202 6 6 0 -1.053892 -1.053892 1.053892 7 1 0 -1.683202 -0.420047 1.683202 8 1 0 -1.683202 -1.683202 0.420047 9 1 0 -0.420047 -1.683202 1.683202 10 6 0 1.053892 -1.053892 -1.053892 11 1 0 0.420047 -1.683202 -1.683202 12 1 0 1.683202 -0.420047 -1.683202 13 1 0 1.683202 -1.683202 -0.420047 14 6 0 -1.053892 1.053892 -1.053892 15 1 0 -0.420047 1.683202 -1.683202 16 1 0 -1.683202 0.420047 -1.683202 17 1 0 -1.683202 1.683202 -0.420047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2873573 3.2873573 3.2873573 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 261.9596890905 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= 3.53D-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\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.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) = -500.826946365 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.003349551 -0.003349551 -0.003349551 3 1 0.000566737 0.000768032 0.000566737 4 1 0.000566737 0.000566737 0.000768032 5 1 0.000768032 0.000566737 0.000566737 6 6 0.003349551 0.003349551 -0.003349551 7 1 -0.000566737 -0.000768032 0.000566737 8 1 -0.000566737 -0.000566737 0.000768032 9 1 -0.000768032 -0.000566737 0.000566737 10 6 -0.003349551 0.003349551 0.003349551 11 1 0.000768032 -0.000566737 -0.000566737 12 1 0.000566737 -0.000768032 -0.000566737 13 1 0.000566737 -0.000566737 -0.000768032 14 6 0.003349551 -0.003349551 0.003349551 15 1 -0.000768032 0.000566737 -0.000566737 16 1 -0.000566737 0.000768032 -0.000566737 17 1 -0.000566737 0.000566737 -0.000768032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349551 RMS 0.001711672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508089 RMS 0.000828745 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= -2.81D-03 DEPred=-2.44D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4112D-01 Trust test= 1.15D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00314 0.00314 0.00314 0.04803 Eigenvalues --- 0.04803 0.04803 0.05806 0.05806 0.05806 Eigenvalues --- 0.05806 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.13968 0.14420 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21566 Eigenvalues --- 0.21645 0.21645 0.21645 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34537 RFO step: Lambda=-2.71992532D-04 EMin= 3.14376305D-03 Quartic linear search produced a step of 0.15323. Iteration 1 RMS(Cart)= 0.00403270 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44950 -0.00251 -0.01125 -0.00493 -0.01618 3.43331 R2 3.44950 -0.00251 -0.01125 -0.00493 -0.01618 3.43331 R3 3.44950 -0.00251 -0.01125 -0.00493 -0.01618 3.43331 R4 3.44950 -0.00251 -0.01125 -0.00493 -0.01618 3.43331 R5 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R6 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R7 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R8 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R9 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R10 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R11 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R12 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R13 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R14 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R15 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 R16 2.06476 0.00021 -0.00021 0.00084 0.00063 2.06539 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 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A8 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A9 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A10 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A11 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A12 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A13 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A14 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A15 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A16 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A17 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A18 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A19 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A20 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A21 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A22 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A23 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A24 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A25 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A26 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A27 1.90724 0.00113 -0.00019 0.00831 0.00809 1.91533 A28 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A29 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 A30 1.91401 -0.00113 0.00019 -0.00825 -0.00810 1.90591 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002508 0.000015 NO RMS Force 0.000829 0.000010 NO Maximum Displacement 0.009343 0.000060 NO RMS Displacement 0.004051 0.000040 NO Predicted change in Energy=-1.996682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048948 1.048948 1.048948 3 1 0 1.682055 0.422128 1.682055 4 1 0 1.682055 1.682055 0.422128 5 1 0 0.422128 1.682055 1.682055 6 6 0 -1.048948 -1.048948 1.048948 7 1 0 -1.682055 -0.422128 1.682055 8 1 0 -1.682055 -1.682055 0.422128 9 1 0 -0.422128 -1.682055 1.682055 10 6 0 1.048948 -1.048948 -1.048948 11 1 0 0.422128 -1.682055 -1.682055 12 1 0 1.682055 -0.422128 -1.682055 13 1 0 1.682055 -1.682055 -0.422128 14 6 0 -1.048948 1.048948 -1.048948 15 1 0 -0.422128 1.682055 -1.682055 16 1 0 -1.682055 0.422128 -1.682055 17 1 0 -1.682055 1.682055 -0.422128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816831 0.000000 3 H 2.415949 1.092956 0.000000 4 H 2.415949 1.092956 1.781806 0.000000 5 H 2.415949 1.092956 1.781806 1.781806 0.000000 6 C 1.816831 2.966873 3.165954 3.912756 3.165954 7 H 2.415949 3.165954 3.468429 4.163200 2.975763 8 H 2.415949 3.912756 4.163200 4.757570 4.163200 9 H 2.415949 3.165954 2.975763 4.163200 3.468429 10 C 1.816831 2.966873 3.165954 3.165954 3.912756 11 H 2.415949 3.912756 4.163200 4.163200 4.757570 12 H 2.415949 3.165954 3.468429 2.975763 4.163200 13 H 2.415949 3.165954 2.975763 3.468429 4.163200 14 C 1.816831 2.966873 3.912756 3.165954 3.165954 15 H 2.415949 3.165954 4.163200 2.975763 3.468429 16 H 2.415949 3.912756 4.757570 4.163200 4.163200 17 H 2.415949 3.165954 4.163200 3.468429 2.975763 6 7 8 9 10 6 C 0.000000 7 H 1.092956 0.000000 8 H 1.092956 1.781806 0.000000 9 H 1.092956 1.781806 1.781806 0.000000 10 C 2.966873 3.912756 3.165954 3.165954 0.000000 11 H 3.165954 4.163200 2.975763 3.468429 1.092956 12 H 3.912756 4.757570 4.163200 4.163200 1.092956 13 H 3.165954 4.163200 3.468429 2.975763 1.092956 14 C 2.966873 3.165954 3.165954 3.912756 2.966873 15 H 3.912756 4.163200 4.163200 4.757570 3.165954 16 H 3.165954 3.468429 2.975763 4.163200 3.165954 17 H 3.165954 2.975763 3.468429 4.163200 3.912756 11 12 13 14 15 11 H 0.000000 12 H 1.781806 0.000000 13 H 1.781806 1.781806 0.000000 14 C 3.165954 3.165954 3.912756 0.000000 15 H 3.468429 2.975763 4.163200 1.092956 0.000000 16 H 2.975763 3.468429 4.163200 1.092956 1.781806 17 H 4.163200 4.163200 4.757570 1.092956 1.781806 16 17 16 H 0.000000 17 H 1.781806 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 1.048948 1.048948 1.048948 3 1 0 1.682055 0.422128 1.682055 4 1 0 1.682055 1.682055 0.422128 5 1 0 0.422128 1.682055 1.682055 6 6 0 -1.048948 -1.048948 1.048948 7 1 0 -1.682055 -0.422128 1.682055 8 1 0 -1.682055 -1.682055 0.422128 9 1 0 -0.422128 -1.682055 1.682055 10 6 0 1.048948 -1.048948 -1.048948 11 1 0 0.422128 -1.682055 -1.682055 12 1 0 1.682055 -0.422128 -1.682055 13 1 0 1.682055 -1.682055 -0.422128 14 6 0 -1.048948 1.048948 -1.048948 15 1 0 -0.422128 1.682055 -1.682055 16 1 0 -1.682055 0.422128 -1.682055 17 1 0 -1.682055 1.682055 -0.422128 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3098822 3.3098822 3.3098822 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 262.7209650659 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\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.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) = -500.827164861 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000510850 -0.000510850 -0.000510850 3 1 0.000214495 0.000140580 0.000214495 4 1 0.000214495 0.000214495 0.000140580 5 1 0.000140580 0.000214495 0.000214495 6 6 0.000510850 0.000510850 -0.000510850 7 1 -0.000214495 -0.000140580 0.000214495 8 1 -0.000214495 -0.000214495 0.000140580 9 1 -0.000140580 -0.000214495 0.000214495 10 6 -0.000510850 0.000510850 0.000510850 11 1 0.000140580 -0.000214495 -0.000214495 12 1 0.000214495 -0.000140580 -0.000214495 13 1 0.000214495 -0.000214495 -0.000140580 14 6 0.000510850 -0.000510850 0.000510850 15 1 -0.000140580 0.000214495 -0.000214495 16 1 -0.000214495 0.000140580 -0.000214495 17 1 -0.000214495 0.000214495 -0.000140580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510850 RMS 0.000296150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298571 RMS 0.000174543 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= -2.18D-04 DEPred=-2.00D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 7.4188D-01 1.5365D-01 Trust test= 1.09D+00 RLast= 5.12D-02 DXMaxT set to 4.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00314 0.00314 0.00314 0.00314 0.04803 Eigenvalues --- 0.04803 0.04803 0.05721 0.05721 0.05721 Eigenvalues --- 0.05721 0.05721 0.05721 0.05721 0.05721 Eigenvalues --- 0.11907 0.14420 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21645 Eigenvalues --- 0.21645 0.21645 0.24030 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.31608480D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15828 -0.15828 Iteration 1 RMS(Cart)= 0.00148101 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 9.55D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43331 0.00010 -0.00256 0.00181 -0.00075 3.43256 R2 3.43331 0.00010 -0.00256 0.00181 -0.00075 3.43256 R3 3.43331 0.00010 -0.00256 0.00181 -0.00075 3.43256 R4 3.43331 0.00010 -0.00256 0.00181 -0.00075 3.43256 R5 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R6 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R7 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R8 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R9 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R10 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R11 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R12 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R13 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R14 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R15 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 R16 2.06539 0.00017 0.00010 0.00044 0.00054 2.06593 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 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A8 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A9 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A10 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A11 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A12 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A13 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A14 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A15 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A16 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A17 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A18 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A19 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A20 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A21 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A22 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A23 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A24 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A25 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A26 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A27 1.91533 0.00030 0.00128 0.00093 0.00220 1.91753 A28 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A29 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 A30 1.90591 -0.00030 -0.00128 -0.00094 -0.00223 1.90369 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000015 NO RMS Force 0.000175 0.000010 NO Maximum Displacement 0.002981 0.000060 NO RMS Displacement 0.001481 0.000040 NO Predicted change in Energy=-8.285995D-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 1.048718 1.048718 1.048718 3 1 0 1.682965 0.423705 1.682965 4 1 0 1.682965 1.682965 0.423705 5 1 0 0.423705 1.682965 1.682965 6 6 0 -1.048718 -1.048718 1.048718 7 1 0 -1.682965 -0.423705 1.682965 8 1 0 -1.682965 -1.682965 0.423705 9 1 0 -0.423705 -1.682965 1.682965 10 6 0 1.048718 -1.048718 -1.048718 11 1 0 0.423705 -1.682965 -1.682965 12 1 0 1.682965 -0.423705 -1.682965 13 1 0 1.682965 -1.682965 -0.423705 14 6 0 -1.048718 1.048718 -1.048718 15 1 0 -0.423705 1.682965 -1.682965 16 1 0 -1.682965 0.423705 -1.682965 17 1 0 -1.682965 1.682965 -0.423705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816432 0.000000 3 H 2.417492 1.093242 0.000000 4 H 2.417492 1.093242 1.780862 0.000000 5 H 2.417492 1.093242 1.780862 1.780862 0.000000 6 C 1.816432 2.966222 3.167394 3.913415 3.167394 7 H 2.417492 3.167394 3.470963 4.165726 2.979281 8 H 2.417492 3.913415 4.165726 4.760143 4.165726 9 H 2.417492 3.167394 2.979281 4.165726 3.470963 10 C 1.816432 2.966222 3.167394 3.167394 3.913415 11 H 2.417492 3.913415 4.165726 4.165726 4.760143 12 H 2.417492 3.167394 3.470963 2.979281 4.165726 13 H 2.417492 3.167394 2.979281 3.470963 4.165726 14 C 1.816432 2.966222 3.913415 3.167394 3.167394 15 H 2.417492 3.167394 4.165726 2.979281 3.470963 16 H 2.417492 3.913415 4.760143 4.165726 4.165726 17 H 2.417492 3.167394 4.165726 3.470963 2.979281 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.093242 1.780862 0.000000 9 H 1.093242 1.780862 1.780862 0.000000 10 C 2.966222 3.913415 3.167394 3.167394 0.000000 11 H 3.167394 4.165726 2.979281 3.470963 1.093242 12 H 3.913415 4.760143 4.165726 4.165726 1.093242 13 H 3.167394 4.165726 3.470963 2.979281 1.093242 14 C 2.966222 3.167394 3.167394 3.913415 2.966222 15 H 3.913415 4.165726 4.165726 4.760143 3.167394 16 H 3.167394 3.470963 2.979281 4.165726 3.167394 17 H 3.167394 2.979281 3.470963 4.165726 3.913415 11 12 13 14 15 11 H 0.000000 12 H 1.780862 0.000000 13 H 1.780862 1.780862 0.000000 14 C 3.167394 3.167394 3.913415 0.000000 15 H 3.470963 2.979281 4.165726 1.093242 0.000000 16 H 2.979281 3.470963 4.165726 1.093242 1.780862 17 H 4.165726 4.165726 4.760143 1.093242 1.780862 16 17 16 H 0.000000 17 H 1.780862 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 1.048718 1.048718 1.048718 3 1 0 1.682965 0.423705 1.682965 4 1 0 1.682965 1.682965 0.423705 5 1 0 0.423705 1.682965 1.682965 6 6 0 -1.048718 -1.048718 1.048718 7 1 0 -1.682965 -0.423705 1.682965 8 1 0 -1.682965 -1.682965 0.423705 9 1 0 -0.423705 -1.682965 1.682965 10 6 0 1.048718 -1.048718 -1.048718 11 1 0 0.423705 -1.682965 -1.682965 12 1 0 1.682965 -0.423705 -1.682965 13 1 0 1.682965 -1.682965 -0.423705 14 6 0 -1.048718 1.048718 -1.048718 15 1 0 -0.423705 1.682965 -1.682965 16 1 0 -1.682965 0.423705 -1.682965 17 1 0 -1.682965 1.682965 -0.423705 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095847 3.3095847 3.3095847 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 262.7014054810 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\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.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) = -500.827173567 A.U. after 6 cycles NFock= 6 Conv=0.70D-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 -0.000008856 -0.000008856 -0.000008856 3 1 0.000016664 0.000003471 0.000016664 4 1 0.000016664 0.000016664 0.000003471 5 1 0.000003471 0.000016664 0.000016664 6 6 0.000008856 0.000008856 -0.000008856 7 1 -0.000016664 -0.000003471 0.000016664 8 1 -0.000016664 -0.000016664 0.000003471 9 1 -0.000003471 -0.000016664 0.000016664 10 6 -0.000008856 0.000008856 0.000008856 11 1 0.000003471 -0.000016664 -0.000016664 12 1 0.000016664 -0.000003471 -0.000016664 13 1 0.000016664 -0.000016664 -0.000003471 14 6 0.000008856 -0.000008856 0.000008856 15 1 -0.000003471 0.000016664 -0.000016664 16 1 -0.000016664 0.000003471 -0.000016664 17 1 -0.000016664 0.000016664 -0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016664 RMS 0.000012327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048397 RMS 0.000015501 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= -8.71D-06 DEPred=-8.29D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 7.4188D-01 3.3331D-02 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00314 0.00314 0.00314 0.00314 0.04803 Eigenvalues --- 0.04803 0.04803 0.05697 0.05697 0.05697 Eigenvalues --- 0.05697 0.05697 0.05697 0.05697 0.05697 Eigenvalues --- 0.11722 0.14420 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21645 Eigenvalues --- 0.21645 0.21645 0.22043 0.34247 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.16498811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10939 -0.12587 0.01648 Iteration 1 RMS(Cart)= 0.00016151 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43256 0.00005 0.00018 0.00000 0.00018 3.43274 R2 3.43256 0.00005 0.00018 0.00000 0.00018 3.43274 R3 3.43256 0.00005 0.00018 0.00000 0.00018 3.43274 R4 3.43256 0.00005 0.00018 0.00000 0.00018 3.43274 R5 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R6 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R7 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R8 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R9 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R10 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R11 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R12 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R13 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R14 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R15 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 R16 2.06593 0.00002 0.00005 0.00000 0.00005 2.06598 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 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A8 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A9 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A10 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A11 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A12 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A13 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A14 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A15 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A16 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A17 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A18 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A19 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A20 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A21 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A22 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A23 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A24 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A25 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A26 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A27 1.91753 0.00002 0.00011 0.00000 0.00011 1.91764 A28 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A29 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 A30 1.90369 -0.00002 -0.00011 0.00000 -0.00011 1.90358 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000256 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-4.488124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816529 0.000000 3 H 2.417682 1.093271 0.000000 4 H 2.417682 1.093271 1.780839 0.000000 5 H 2.417682 1.093271 1.780839 1.780839 0.000000 6 C 1.816529 2.966379 3.167647 3.913647 3.167647 7 H 2.417682 3.167647 3.471261 4.166043 2.979641 8 H 2.417682 3.913647 4.166043 4.760480 4.166043 9 H 2.417682 3.167647 2.979641 4.166043 3.471261 10 C 1.816529 2.966379 3.167647 3.167647 3.913647 11 H 2.417682 3.913647 4.166043 4.166043 4.760480 12 H 2.417682 3.167647 3.471261 2.979641 4.166043 13 H 2.417682 3.167647 2.979641 3.471261 4.166043 14 C 1.816529 2.966379 3.913647 3.167647 3.167647 15 H 2.417682 3.167647 4.166043 2.979641 3.471261 16 H 2.417682 3.913647 4.760480 4.166043 4.166043 17 H 2.417682 3.167647 4.166043 3.471261 2.979641 6 7 8 9 10 6 C 0.000000 7 H 1.093271 0.000000 8 H 1.093271 1.780839 0.000000 9 H 1.093271 1.780839 1.780839 0.000000 10 C 2.966379 3.913647 3.167647 3.167647 0.000000 11 H 3.167647 4.166043 2.979641 3.471261 1.093271 12 H 3.913647 4.760480 4.166043 4.166043 1.093271 13 H 3.167647 4.166043 3.471261 2.979641 1.093271 14 C 2.966379 3.167647 3.167647 3.913647 2.966379 15 H 3.913647 4.166043 4.166043 4.760480 3.167647 16 H 3.167647 3.471261 2.979641 4.166043 3.167647 17 H 3.167647 2.979641 3.471261 4.166043 3.913647 11 12 13 14 15 11 H 0.000000 12 H 1.780839 0.000000 13 H 1.780839 1.780839 0.000000 14 C 3.167647 3.167647 3.913647 0.000000 15 H 3.471261 2.979641 4.166043 1.093271 0.000000 16 H 2.979641 3.471261 4.166043 1.093271 1.780839 17 H 4.166043 4.166043 4.760480 1.093271 1.780839 16 17 16 H 0.000000 17 H 1.780839 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 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091814 3.3091814 3.3091814 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 262.6866597360 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\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.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) = -500.827173612 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000000613 -0.000000613 -0.000000613 3 1 -0.000000056 -0.000000068 -0.000000056 4 1 -0.000000056 -0.000000056 -0.000000068 5 1 -0.000000068 -0.000000056 -0.000000056 6 6 0.000000613 0.000000613 -0.000000613 7 1 0.000000056 0.000000068 -0.000000056 8 1 0.000000056 0.000000056 -0.000000068 9 1 0.000000068 0.000000056 -0.000000056 10 6 -0.000000613 0.000000613 0.000000613 11 1 -0.000000068 0.000000056 0.000000056 12 1 -0.000000056 0.000000068 0.000000056 13 1 -0.000000056 0.000000056 0.000000068 14 6 0.000000613 -0.000000613 0.000000613 15 1 0.000000068 -0.000000056 0.000000056 16 1 0.000000056 -0.000000068 0.000000056 17 1 0.000000056 -0.000000056 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000613 RMS 0.000000302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001373 RMS 0.000000308 Search for a local minimum. Step number 5 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 5 DE= -4.42D-08 DEPred=-4.49D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 6.67D-04 DXMaxT set to 4.41D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00314 0.00314 0.00314 0.00314 0.04803 Eigenvalues --- 0.04803 0.04803 0.05696 0.05696 0.05696 Eigenvalues --- 0.05696 0.05696 0.05696 0.05696 0.05696 Eigenvalues --- 0.11466 0.14420 0.14420 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21645 Eigenvalues --- 0.21645 0.21645 0.22733 0.34107 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34429 0.34429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15452 -0.17334 0.02191 -0.00309 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43274 0.00000 -0.00001 0.00000 -0.00001 3.43273 R2 3.43274 0.00000 -0.00001 0.00000 -0.00001 3.43273 R3 3.43274 0.00000 -0.00001 0.00000 -0.00001 3.43273 R4 3.43274 0.00000 -0.00001 0.00000 -0.00001 3.43273 R5 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R6 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R7 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R8 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R9 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R10 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R11 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R12 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R13 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R14 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R15 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R16 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 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 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A8 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A9 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A10 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A11 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A12 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A13 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A14 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A15 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A16 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A17 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A18 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A19 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A20 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A21 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A22 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A23 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A24 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A25 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A26 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A27 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A28 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A29 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A30 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.735867D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8165 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8165 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8165 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8165 -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) 109.8725 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8725 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.8725 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.067 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.067 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.067 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.8725 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8725 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8725 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.067 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.067 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.067 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.8725 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8725 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.8725 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.067 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.067 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.067 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.8725 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.8725 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.8725 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.067 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.067 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.067 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -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 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816529 0.000000 3 H 2.417682 1.093271 0.000000 4 H 2.417682 1.093271 1.780839 0.000000 5 H 2.417682 1.093271 1.780839 1.780839 0.000000 6 C 1.816529 2.966379 3.167647 3.913647 3.167647 7 H 2.417682 3.167647 3.471261 4.166043 2.979641 8 H 2.417682 3.913647 4.166043 4.760480 4.166043 9 H 2.417682 3.167647 2.979641 4.166043 3.471261 10 C 1.816529 2.966379 3.167647 3.167647 3.913647 11 H 2.417682 3.913647 4.166043 4.166043 4.760480 12 H 2.417682 3.167647 3.471261 2.979641 4.166043 13 H 2.417682 3.167647 2.979641 3.471261 4.166043 14 C 1.816529 2.966379 3.913647 3.167647 3.167647 15 H 2.417682 3.167647 4.166043 2.979641 3.471261 16 H 2.417682 3.913647 4.760480 4.166043 4.166043 17 H 2.417682 3.167647 4.166043 3.471261 2.979641 6 7 8 9 10 6 C 0.000000 7 H 1.093271 0.000000 8 H 1.093271 1.780839 0.000000 9 H 1.093271 1.780839 1.780839 0.000000 10 C 2.966379 3.913647 3.167647 3.167647 0.000000 11 H 3.167647 4.166043 2.979641 3.471261 1.093271 12 H 3.913647 4.760480 4.166043 4.166043 1.093271 13 H 3.167647 4.166043 3.471261 2.979641 1.093271 14 C 2.966379 3.167647 3.167647 3.913647 2.966379 15 H 3.913647 4.166043 4.166043 4.760480 3.167647 16 H 3.167647 3.471261 2.979641 4.166043 3.167647 17 H 3.167647 2.979641 3.471261 4.166043 3.913647 11 12 13 14 15 11 H 0.000000 12 H 1.780839 0.000000 13 H 1.780839 1.780839 0.000000 14 C 3.167647 3.167647 3.913647 0.000000 15 H 3.471261 2.979641 4.166043 1.093271 0.000000 16 H 2.979641 3.471261 4.166043 1.093271 1.780839 17 H 4.166043 4.166043 4.760480 1.093271 1.780839 16 17 16 H 0.000000 17 H 1.780839 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 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091814 3.3091814 3.3091814 ********************************************************************** 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 -- -77.34270 -10.37617 -10.37617 -10.37617 -10.37616 Alpha occ. eigenvalues -- -6.80813 -4.96968 -4.96968 -4.96968 -0.99279 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73285 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60239 -0.60239 -0.57889 Alpha occ. eigenvalues -- -0.57889 -0.57889 -0.53918 -0.53918 -0.53918 Alpha virt. eigenvalues -- -0.11001 -0.11001 -0.11001 -0.10169 -0.05106 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03839 -0.03839 -0.03839 Alpha virt. eigenvalues -- 0.00627 0.00627 0.00627 0.02559 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19737 0.19737 0.19737 0.24751 Alpha virt. eigenvalues -- 0.24751 0.29694 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46704 0.46704 0.46704 0.47368 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57682 0.57682 0.57682 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69742 0.69742 0.69742 Alpha virt. eigenvalues -- 0.71089 0.71605 0.71605 0.71605 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81629 0.81629 0.81629 1.09592 Alpha virt. eigenvalues -- 1.09592 1.09592 1.22835 1.22835 1.22835 Alpha virt. eigenvalues -- 1.23812 1.30749 1.30749 1.50608 1.50608 Alpha virt. eigenvalues -- 1.50608 1.75124 1.85201 1.85201 1.85201 Alpha virt. eigenvalues -- 1.85300 1.87365 1.87365 1.87946 1.87946 Alpha virt. eigenvalues -- 1.87946 1.93236 1.93236 1.93236 1.96561 Alpha virt. eigenvalues -- 1.96561 1.96561 2.14737 2.14737 2.14737 Alpha virt. eigenvalues -- 2.19186 2.19186 2.19186 2.19492 2.19492 Alpha virt. eigenvalues -- 2.41845 2.47390 2.47390 2.47390 2.61147 Alpha virt. eigenvalues -- 2.61147 2.65377 2.65377 2.65377 2.67385 Alpha virt. eigenvalues -- 2.67385 2.67385 2.95847 3.00688 3.00688 Alpha virt. eigenvalues -- 3.00688 3.22441 3.22441 3.22441 3.24317 Alpha virt. eigenvalues -- 3.24317 3.25126 3.25126 3.25126 3.34997 Alpha virt. eigenvalues -- 4.26258 4.27354 4.27354 4.27354 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- 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0.00000 0.00005 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00026 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00000 0.00005 0.00004 0.20912 136 2S -0.00883 0.00000 0.00013 0.00008 0.08934 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21032 7 3PX 0.79629 8 3PY 0.79629 9 3PZ 0.79629 10 4S 0.15042 11 4PX 0.13245 12 4PY 0.13245 13 4PZ 0.13245 14 5XX 0.00067 15 5YY 0.00067 16 5ZZ 0.00067 17 5XY 0.05762 18 5XZ 0.05762 19 5YZ 0.05762 20 2 C 1S 1.99197 21 2S 0.68073 22 2PX 0.71152 23 2PY 0.71152 24 2PZ 0.71152 25 3S 0.69077 26 3PX 0.34129 27 3PY 0.34129 28 3PZ 0.34129 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 0.51540 36 2S 0.27858 37 3PX 0.00442 38 3PY 0.00399 39 3PZ 0.00442 40 4 H 1S 0.51540 41 2S 0.27858 42 3PX 0.00442 43 3PY 0.00442 44 3PZ 0.00399 45 5 H 1S 0.51540 46 2S 0.27858 47 3PX 0.00399 48 3PY 0.00442 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68073 52 2PX 0.71152 53 2PY 0.71152 54 2PZ 0.71152 55 3S 0.69077 56 3PX 0.34129 57 3PY 0.34129 58 3PZ 0.34129 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 0.51540 66 2S 0.27858 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51540 71 2S 0.27858 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51540 76 2S 0.27858 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68073 82 2PX 0.71152 83 2PY 0.71152 84 2PZ 0.71152 85 3S 0.69077 86 3PX 0.34129 87 3PY 0.34129 88 3PZ 0.34129 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 0.51540 96 2S 0.27858 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51540 101 2S 0.27858 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51540 106 2S 0.27858 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68073 112 2PX 0.71152 113 2PY 0.71152 114 2PZ 0.71152 115 3S 0.69077 116 3PX 0.34129 117 3PY 0.34129 118 3PZ 0.34129 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 0.51540 126 2S 0.27858 127 3PX 0.00399 128 3PY 0.00442 129 3PZ 0.00442 130 16 H 1S 0.51540 131 2S 0.27858 132 3PX 0.00442 133 3PY 0.00399 134 3PZ 0.00442 135 17 H 1S 0.51540 136 2S 0.27858 137 3PX 0.00442 138 3PY 0.00442 139 3PZ 0.00399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.154670 0.345061 -0.021527 -0.021527 -0.021527 0.345061 2 C 0.345061 5.135276 0.377545 0.377545 0.377545 -0.032256 3 H -0.021527 0.377545 0.484068 -0.016324 -0.016324 -0.001798 4 H -0.021527 0.377545 -0.016324 0.484068 -0.016324 0.001670 5 H -0.021527 0.377545 -0.016324 -0.016324 0.484068 -0.001798 6 C 0.345061 -0.032256 -0.001798 0.001670 -0.001798 5.135276 7 H -0.021527 -0.001798 -0.000138 0.000006 0.000789 0.377545 8 H -0.021527 0.001670 0.000006 -0.000029 0.000006 0.377545 9 H -0.021527 -0.001798 0.000789 0.000006 -0.000138 0.377545 10 C 0.345061 -0.032256 -0.001798 -0.001798 0.001670 -0.032256 11 H -0.021527 0.001670 0.000006 0.000006 -0.000029 -0.001798 12 H -0.021527 -0.001798 -0.000138 0.000789 0.000006 0.001670 13 H -0.021527 -0.001798 0.000789 -0.000138 0.000006 -0.001798 14 C 0.345061 -0.032256 0.001670 -0.001798 -0.001798 -0.032256 15 H -0.021527 -0.001798 0.000006 0.000789 -0.000138 0.001670 16 H -0.021527 0.001670 -0.000029 0.000006 0.000006 -0.001798 17 H -0.021527 -0.001798 0.000006 -0.000138 0.000789 -0.001798 7 8 9 10 11 12 1 P -0.021527 -0.021527 -0.021527 0.345061 -0.021527 -0.021527 2 C -0.001798 0.001670 -0.001798 -0.032256 0.001670 -0.001798 3 H -0.000138 0.000006 0.000789 -0.001798 0.000006 -0.000138 4 H 0.000006 -0.000029 0.000006 -0.001798 0.000006 0.000789 5 H 0.000789 0.000006 -0.000138 0.001670 -0.000029 0.000006 6 C 0.377545 0.377545 0.377545 -0.032256 -0.001798 0.001670 7 H 0.484068 -0.016324 -0.016324 0.001670 0.000006 -0.000029 8 H -0.016324 0.484068 -0.016324 -0.001798 0.000789 0.000006 9 H -0.016324 -0.016324 0.484068 -0.001798 -0.000138 0.000006 10 C 0.001670 -0.001798 -0.001798 5.135276 0.377545 0.377545 11 H 0.000006 0.000789 -0.000138 0.377545 0.484068 -0.016324 12 H -0.000029 0.000006 0.000006 0.377545 -0.016324 0.484068 13 H 0.000006 -0.000138 0.000789 0.377545 -0.016324 -0.016324 14 C -0.001798 -0.001798 0.001670 -0.032256 -0.001798 -0.001798 15 H 0.000006 0.000006 -0.000029 -0.001798 -0.000138 0.000789 16 H -0.000138 0.000789 0.000006 -0.001798 0.000789 -0.000138 17 H 0.000789 -0.000138 0.000006 0.001670 0.000006 0.000006 13 14 15 16 17 1 P -0.021527 0.345061 -0.021527 -0.021527 -0.021527 2 C -0.001798 -0.032256 -0.001798 0.001670 -0.001798 3 H 0.000789 0.001670 0.000006 -0.000029 0.000006 4 H -0.000138 -0.001798 0.000789 0.000006 -0.000138 5 H 0.000006 -0.001798 -0.000138 0.000006 0.000789 6 C -0.001798 -0.032256 0.001670 -0.001798 -0.001798 7 H 0.000006 -0.001798 0.000006 -0.000138 0.000789 8 H -0.000138 -0.001798 0.000006 0.000789 -0.000138 9 H 0.000789 0.001670 -0.000029 0.000006 0.000006 10 C 0.377545 -0.032256 -0.001798 -0.001798 0.001670 11 H -0.016324 -0.001798 -0.000138 0.000789 0.000006 12 H -0.016324 -0.001798 0.000789 -0.000138 0.000006 13 H 0.484068 0.001670 0.000006 0.000006 -0.000029 14 C 0.001670 5.135276 0.377545 0.377545 0.377545 15 H 0.000006 0.377545 0.484068 -0.016324 -0.016324 16 H 0.000006 0.377545 -0.016324 0.484068 -0.016324 17 H -0.000029 0.377545 -0.016324 -0.016324 0.484068 Mulliken charges: 1 1 P 0.723412 2 C -0.510427 3 H 0.193191 4 H 0.193191 5 H 0.193191 6 C -0.510427 7 H 0.193191 8 H 0.193191 9 H 0.193191 10 C -0.510427 11 H 0.193191 12 H 0.193191 13 H 0.193191 14 C -0.510427 15 H 0.193191 16 H 0.193191 17 H 0.193191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.723412 2 C 0.069147 6 C 0.069147 10 C 0.069147 14 C 0.069147 Electronic spatial extent (au): = 603.0417 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= -31.2721 YY= -31.2721 ZZ= -31.2721 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= 1.9493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8794 YYYY= -246.8794 ZZZZ= -246.8794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4339 XXZZ= -74.4339 YYZZ= -74.4339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626866597360D+02 E-N=-1.693591099737D+03 KE= 4.978547351167D+02 Symmetry A KE= 2.853343302906D+02 Symmetry B1 KE= 7.084013494201D+01 Symmetry B2 KE= 7.084013494201D+01 Symmetry B3 KE= 7.084013494201D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342697 106.043704 2 (T2)--O -10.376168 15.881646 3 (T2)--O -10.376168 15.881646 4 (T2)--O -10.376168 15.881646 5 (A1)--O -10.376163 15.882452 6 (A1)--O -6.808134 15.682423 7 (T2)--O -4.969676 14.704841 8 (T2)--O -4.969676 14.704841 9 (T2)--O -4.969676 14.704841 10 (A1)--O -0.992785 1.499033 11 (T2)--O -0.890880 1.374207 12 (T2)--O -0.890880 1.374207 13 (T2)--O -0.890880 1.374207 14 (A1)--O -0.732848 1.628236 15 (T2)--O -0.633824 1.029192 16 (T2)--O -0.633824 1.029192 17 (T2)--O -0.633824 1.029192 18 (E)--O -0.602391 0.965658 19 (E)--O -0.602391 0.965658 20 (T1)--O -0.578887 1.048182 21 (T1)--O -0.578887 1.048182 22 (T1)--O -0.578887 1.048182 23 (T2)--O -0.539178 1.381999 24 (T2)--O -0.539178 1.381999 25 (T2)--O -0.539178 1.381999 26 (T2)--V -0.110012 1.504459 27 (T2)--V -0.110012 1.504459 28 (T2)--V -0.110012 1.504459 29 (A1)--V -0.101693 0.892668 30 (A1)--V -0.051061 2.725691 31 (E)--V -0.041166 0.829370 32 (E)--V -0.041166 0.829370 33 (T2)--V -0.038389 0.862575 34 (T2)--V -0.038389 0.862575 35 (T2)--V -0.038389 0.862575 36 (T2)--V 0.006274 1.144109 37 (T2)--V 0.006274 1.144109 38 (T2)--V 0.006274 1.144109 39 (T1)--V 0.025592 1.012085 40 (T1)--V 0.025592 1.012085 41 (T1)--V 0.025592 1.012085 42 (T2)--V 0.197368 1.951191 43 (T2)--V 0.197368 1.951191 44 (T2)--V 0.197368 1.951191 45 (E)--V 0.247511 1.735035 46 (E)--V 0.247511 1.735035 47 (A1)--V 0.296936 1.651413 48 (T2)--V 0.435553 1.925602 49 (T2)--V 0.435553 1.925602 50 (T2)--V 0.435553 1.925602 51 (T2)--V 0.467041 1.878174 52 (T2)--V 0.467041 1.878174 53 (T2)--V 0.467041 1.878174 54 (A1)--V 0.473676 1.859849 55 (E)--V 0.569637 1.890908 56 (E)--V 0.569637 1.890908 57 (T1)--V 0.576822 1.779860 58 (T1)--V 0.576822 1.779860 59 (T1)--V 0.576822 1.779860 60 (T2)--V 0.685409 2.265724 61 (T2)--V 0.685409 2.265724 62 (T2)--V 0.685409 2.265724 63 (T1)--V 0.697424 2.477173 64 (T1)--V 0.697424 2.477173 65 (T1)--V 0.697424 2.477173 66 (A1)--V 0.710893 2.551607 67 (T2)--V 0.716052 2.657142 68 (T2)--V 0.716052 2.657142 69 (T2)--V 0.716052 2.657142 70 (E)--V 0.741172 2.422302 71 (E)--V 0.741172 2.422302 72 (T2)--V 0.816288 2.752412 73 (T2)--V 0.816288 2.752412 74 (T2)--V 0.816288 2.752412 75 (T2)--V 1.095919 2.255263 76 (T2)--V 1.095919 2.255263 77 (T2)--V 1.095919 2.255263 78 (T1)--V 1.228348 2.454721 79 (T1)--V 1.228348 2.454721 80 (T1)--V 1.228348 2.454721 81 (A1)--V 1.238123 2.314287 82 (E)--V 1.307487 2.554415 83 (E)--V 1.307487 2.554415 84 (T2)--V 1.506082 2.729804 85 (T2)--V 1.506082 2.729804 86 (T2)--V 1.506082 2.729804 87 (A1)--V 1.751242 3.728856 88 (T1)--V 1.852012 2.841339 89 (T1)--V 1.852012 2.841339 90 (T1)--V 1.852012 2.841339 91 (A2)--V 1.852996 2.835374 92 (E)--V 1.873652 3.112747 93 (E)--V 1.873652 3.112747 94 (T2)--V 1.879461 3.196018 95 (T2)--V 1.879461 3.196018 96 (T2)--V 1.879461 3.196018 97 (T1)--V 1.932356 3.276277 98 (T1)--V 1.932356 3.276277 99 (T1)--V 1.932356 3.276277 100 (T2)--V 1.965614 3.592388 101 (T2)--V 1.965614 3.592388 102 (T2)--V 1.965614 3.592388 103 (T1)--V 2.147373 3.209822 104 (T1)--V 2.147373 3.209822 105 (T1)--V 2.147373 3.209822 106 (T2)--V 2.191864 3.328998 107 (T2)--V 2.191864 3.328998 108 (T2)--V 2.191864 3.328998 109 (E)--V 2.194917 3.380217 110 (E)--V 2.194917 3.380217 111 (A1)--V 2.418448 3.505996 112 (T2)--V 2.473896 3.538882 113 (T2)--V 2.473896 3.538882 114 (T2)--V 2.473896 3.538882 115 (E)--V 2.611471 3.784106 116 (E)--V 2.611471 3.784106 117 (T1)--V 2.653770 3.780611 118 (T1)--V 2.653770 3.780611 119 (T1)--V 2.653770 3.780611 120 (T2)--V 2.673847 3.825345 121 (T2)--V 2.673847 3.825345 122 (T2)--V 2.673847 3.825345 123 (A1)--V 2.958467 5.191720 124 (T2)--V 3.006877 4.926069 125 (T2)--V 3.006877 4.926069 126 (T2)--V 3.006877 4.926069 127 (T2)--V 3.224415 5.073501 128 (T2)--V 3.224415 5.073501 129 (T2)--V 3.224415 5.073501 130 (E)--V 3.243170 5.076191 131 (E)--V 3.243170 5.076191 132 (T1)--V 3.251258 5.055440 133 (T1)--V 3.251258 5.055440 134 (T1)--V 3.251258 5.055440 135 (A1)--V 3.349972 10.515860 136 (A1)--V 4.262577 9.986305 137 (T2)--V 4.273544 10.004942 138 (T2)--V 4.273544 10.004942 139 (T2)--V 4.273544 10.004942 Total kinetic energy from orbitals= 4.978547351167D+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: PTdcomplex frequency and MOs 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 -7.46630 3 P 1 S Val( 3S) 1.03708 -0.56892 4 P 1 S Ryd( 4S) 0.00205 0.50147 5 P 1 S Ryd( 5S) 0.00000 3.25272 6 P 1 px Cor( 2p) 1.99983 -4.96006 7 P 1 px Val( 3p) 0.75052 -0.24753 8 P 1 px Ryd( 4p) 0.00055 0.22901 9 P 1 py Cor( 2p) 1.99983 -4.96006 10 P 1 py Val( 3p) 0.75052 -0.24753 11 P 1 py Ryd( 4p) 0.00055 0.22901 12 P 1 pz Cor( 2p) 1.99983 -4.96006 13 P 1 pz Val( 3p) 0.75052 -0.24753 14 P 1 pz Ryd( 4p) 0.00055 0.22901 15 P 1 dxy Ryd( 3d) 0.01132 0.87850 16 P 1 dxz Ryd( 3d) 0.01132 0.87850 17 P 1 dyz Ryd( 3d) 0.01132 0.87850 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65134 19 P 1 dz2 Ryd( 3d) 0.00449 0.65134 20 C 2 S Cor( 1S) 1.99942 -10.25531 21 C 2 S Val( 2S) 1.20596 -0.52904 22 C 2 S Ryd( 3S) 0.00142 1.00809 23 C 2 S Ryd( 4S) 0.00001 4.10831 24 C 2 px Val( 2p) 1.28188 -0.31706 25 C 2 px Ryd( 3p) 0.00146 0.48981 26 C 2 py Val( 2p) 1.28188 -0.31706 27 C 2 py Ryd( 3p) 0.00146 0.48981 28 C 2 pz Val( 2p) 1.28188 -0.31706 29 C 2 pz Ryd( 3p) 0.00146 0.48981 30 C 2 dxy Ryd( 3d) 0.00094 2.23938 31 C 2 dxz Ryd( 3d) 0.00094 2.23938 32 C 2 dyz Ryd( 3d) 0.00094 2.23938 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75464 34 C 2 dz2 Ryd( 3d) 0.00010 1.75464 35 H 3 S Val( 1S) 0.70121 -0.07631 36 H 3 S Ryd( 2S) 0.00056 0.49633 37 H 3 px Ryd( 2p) 0.00017 2.37105 38 H 3 py Ryd( 2p) 0.00014 2.35359 39 H 3 pz Ryd( 2p) 0.00017 2.37105 40 H 4 S Val( 1S) 0.70121 -0.07631 41 H 4 S Ryd( 2S) 0.00056 0.49633 42 H 4 px Ryd( 2p) 0.00017 2.37105 43 H 4 py Ryd( 2p) 0.00017 2.37105 44 H 4 pz Ryd( 2p) 0.00014 2.35359 45 H 5 S Val( 1S) 0.70121 -0.07631 46 H 5 S Ryd( 2S) 0.00056 0.49633 47 H 5 px Ryd( 2p) 0.00014 2.35359 48 H 5 py Ryd( 2p) 0.00017 2.37105 49 H 5 pz Ryd( 2p) 0.00017 2.37105 50 C 6 S Cor( 1S) 1.99942 -10.25531 51 C 6 S Val( 2S) 1.20596 -0.52904 52 C 6 S Ryd( 3S) 0.00142 1.00809 53 C 6 S Ryd( 4S) 0.00001 4.10831 54 C 6 px Val( 2p) 1.28188 -0.31706 55 C 6 px Ryd( 3p) 0.00146 0.48981 56 C 6 py Val( 2p) 1.28188 -0.31706 57 C 6 py Ryd( 3p) 0.00146 0.48981 58 C 6 pz Val( 2p) 1.28188 -0.31706 59 C 6 pz Ryd( 3p) 0.00146 0.48981 60 C 6 dxy Ryd( 3d) 0.00094 2.23938 61 C 6 dxz Ryd( 3d) 0.00094 2.23938 62 C 6 dyz Ryd( 3d) 0.00094 2.23938 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75464 64 C 6 dz2 Ryd( 3d) 0.00010 1.75464 65 H 7 S Val( 1S) 0.70121 -0.07631 66 H 7 S Ryd( 2S) 0.00056 0.49633 67 H 7 px Ryd( 2p) 0.00017 2.37105 68 H 7 py Ryd( 2p) 0.00014 2.35359 69 H 7 pz Ryd( 2p) 0.00017 2.37105 70 H 8 S Val( 1S) 0.70121 -0.07631 71 H 8 S Ryd( 2S) 0.00056 0.49633 72 H 8 px Ryd( 2p) 0.00017 2.37105 73 H 8 py Ryd( 2p) 0.00017 2.37105 74 H 8 pz Ryd( 2p) 0.00014 2.35359 75 H 9 S Val( 1S) 0.70121 -0.07631 76 H 9 S Ryd( 2S) 0.00056 0.49633 77 H 9 px Ryd( 2p) 0.00014 2.35359 78 H 9 py Ryd( 2p) 0.00017 2.37105 79 H 9 pz Ryd( 2p) 0.00017 2.37105 80 C 10 S Cor( 1S) 1.99942 -10.25531 81 C 10 S Val( 2S) 1.20596 -0.52904 82 C 10 S Ryd( 3S) 0.00142 1.00809 83 C 10 S Ryd( 4S) 0.00001 4.10831 84 C 10 px Val( 2p) 1.28188 -0.31706 85 C 10 px Ryd( 3p) 0.00146 0.48981 86 C 10 py Val( 2p) 1.28188 -0.31706 87 C 10 py Ryd( 3p) 0.00146 0.48981 88 C 10 pz Val( 2p) 1.28188 -0.31706 89 C 10 pz Ryd( 3p) 0.00146 0.48981 90 C 10 dxy Ryd( 3d) 0.00094 2.23938 91 C 10 dxz Ryd( 3d) 0.00094 2.23938 92 C 10 dyz Ryd( 3d) 0.00094 2.23938 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75464 94 C 10 dz2 Ryd( 3d) 0.00010 1.75464 95 H 11 S Val( 1S) 0.70121 -0.07631 96 H 11 S Ryd( 2S) 0.00056 0.49633 97 H 11 px Ryd( 2p) 0.00014 2.35359 98 H 11 py Ryd( 2p) 0.00017 2.37105 99 H 11 pz Ryd( 2p) 0.00017 2.37105 100 H 12 S Val( 1S) 0.70121 -0.07631 101 H 12 S Ryd( 2S) 0.00056 0.49633 102 H 12 px Ryd( 2p) 0.00017 2.37105 103 H 12 py Ryd( 2p) 0.00014 2.35359 104 H 12 pz Ryd( 2p) 0.00017 2.37105 105 H 13 S Val( 1S) 0.70121 -0.07631 106 H 13 S Ryd( 2S) 0.00056 0.49633 107 H 13 px Ryd( 2p) 0.00017 2.37105 108 H 13 py Ryd( 2p) 0.00017 2.37105 109 H 13 pz Ryd( 2p) 0.00014 2.35359 110 C 14 S Cor( 1S) 1.99942 -10.25531 111 C 14 S Val( 2S) 1.20596 -0.52904 112 C 14 S Ryd( 3S) 0.00142 1.00809 113 C 14 S Ryd( 4S) 0.00001 4.10831 114 C 14 px Val( 2p) 1.28188 -0.31706 115 C 14 px Ryd( 3p) 0.00146 0.48981 116 C 14 py Val( 2p) 1.28188 -0.31706 117 C 14 py Ryd( 3p) 0.00146 0.48981 118 C 14 pz Val( 2p) 1.28188 -0.31706 119 C 14 pz Ryd( 3p) 0.00146 0.48981 120 C 14 dxy Ryd( 3d) 0.00094 2.23938 121 C 14 dxz Ryd( 3d) 0.00094 2.23938 122 C 14 dyz Ryd( 3d) 0.00094 2.23938 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75464 124 C 14 dz2 Ryd( 3d) 0.00010 1.75464 125 H 15 S Val( 1S) 0.70121 -0.07631 126 H 15 S Ryd( 2S) 0.00056 0.49633 127 H 15 px Ryd( 2p) 0.00014 2.35359 128 H 15 py Ryd( 2p) 0.00017 2.37105 129 H 15 pz Ryd( 2p) 0.00017 2.37105 130 H 16 S Val( 1S) 0.70121 -0.07631 131 H 16 S Ryd( 2S) 0.00056 0.49633 132 H 16 px Ryd( 2p) 0.00017 2.37105 133 H 16 py Ryd( 2p) 0.00014 2.35359 134 H 16 pz Ryd( 2p) 0.00017 2.37105 135 H 17 S Val( 1S) 0.70121 -0.07631 136 H 17 S Ryd( 2S) 0.00056 0.49633 137 H 17 px Ryd( 2p) 0.00017 2.37105 138 H 17 py Ryd( 2p) 0.00017 2.37105 139 H 17 pz Ryd( 2p) 0.00014 2.35359 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 1.66657 9.99814 3.28864 0.04665 13.33343 C 2 -1.05986 1.99942 5.05160 0.00884 7.05986 H 3 0.29774 0.00000 0.70121 0.00105 0.70226 H 4 0.29774 0.00000 0.70121 0.00105 0.70226 H 5 0.29774 0.00000 0.70121 0.00105 0.70226 C 6 -1.05986 1.99942 5.05160 0.00884 7.05986 H 7 0.29774 0.00000 0.70121 0.00105 0.70226 H 8 0.29774 0.00000 0.70121 0.00105 0.70226 H 9 0.29774 0.00000 0.70121 0.00105 0.70226 C 10 -1.05986 1.99942 5.05160 0.00884 7.05986 H 11 0.29774 0.00000 0.70121 0.00105 0.70226 H 12 0.29774 0.00000 0.70121 0.00105 0.70226 H 13 0.29774 0.00000 0.70121 0.00105 0.70226 C 14 -1.05986 1.99942 5.05160 0.00884 7.05986 H 15 0.29774 0.00000 0.70121 0.00105 0.70226 H 16 0.29774 0.00000 0.70121 0.00105 0.70226 H 17 0.29774 0.00000 0.70121 0.00105 0.70226 ======================================================================= * Total * 1.00000 17.99581 31.90963 0.09456 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90963 ( 99.7176% of 32) Natural Minimal Basis 49.90544 ( 99.8109% of 50) Natural Rydberg Basis 0.09456 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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 49.72309 0.27691 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 31.72729 ( 99.148% of 32) ================== ============================ Total Lewis 49.72309 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22657 ( 0.453% of 50) Rydberg non-Lewis 0.05034 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27691 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98029) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98029) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98029) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 4. (1.98029) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 5. (1.98384) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 6. (1.98384) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 7. (1.98384) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 8. (1.98384) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98384) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98384) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98384) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 12. (1.98384) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 13. (1.98384) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98384) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98384) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00449) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00205) 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( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1201 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 0.0107 0.3465 0.0107 0.3465 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1434 0.0022 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1434 39. (0.00016) RY*( 4) C 2 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 42. (0.00001) RY*( 7) C 2 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 43. (0.00001) RY*( 8) C 2 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.1681 -0.0993 47. (0.00007) RY*( 2) H 3 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.0993 -0.1681 51. (0.00007) RY*( 2) H 4 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 -0.0993 -0.0993 55. (0.00007) RY*( 2) H 5 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 -0.0107 -0.3465 0.0107 0.3465 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1434 -0.0022 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1434 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 64. (0.00001) RY*( 7) C 6 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 65. (0.00001) RY*( 8) C 6 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.1681 -0.0993 69. (0.00007) RY*( 2) H 7 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.0993 -0.1681 73. (0.00007) RY*( 2) H 8 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 0.0993 -0.0993 77. (0.00007) RY*( 2) H 9 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 -0.0107 -0.3465 -0.0107 -0.3465 -0.0961 -0.0961 0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1434 -0.0022 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1434 83. (0.00016) RY*( 4) C 10 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 86. (0.00001) RY*( 7) C 10 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 87. (0.00001) RY*( 8) C 10 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 0.0993 0.0993 91. (0.00007) RY*( 2) H 11 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.1681 0.0993 95. (0.00007) RY*( 2) H 12 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.0993 0.1681 99. (0.00007) RY*( 2) H 13 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 0.0107 0.3465 -0.0107 -0.3465 -0.0961 0.0961 -0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 0.1754 0.1434 0.0022 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1434 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2577 0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 108. (0.00001) RY*( 7) C 14 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 109. (0.00001) RY*( 8) C 14 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 -0.0993 0.0993 113. (0.00007) RY*( 2) H 15 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.1681 0.0993 117. (0.00007) RY*( 2) H 16 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.0993 0.1681 121. (0.00007) RY*( 2) H 17 s( 4.62%)p20.65( 95.38%) 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. (0.04347) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 2 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04347) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 6 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04347) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 10 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 127. (0.04347) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 14 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 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%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -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%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 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%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 54.5 315.4 54.0 316.6 1.1 -- -- -- 6. BD ( 1) C 2 - H 4 124.9 45.0 123.8 45.0 1.1 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 134.6 54.0 133.4 1.1 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.4 54.0 136.6 1.1 -- -- -- 9. BD ( 1) C 6 - H 8 124.9 225.0 123.8 225.0 1.1 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.6 54.0 313.4 1.1 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 225.4 126.0 226.6 1.1 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 44.6 126.0 43.4 1.1 -- -- -- 13. BD ( 1) C 10 - H 13 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 45.4 126.0 46.6 1.1 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 224.6 126.0 223.4 1.1 -- -- -- 16. BD ( 1) C 14 - H 17 55.1 135.0 56.2 135.0 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 1.58 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 /134. BD*( 1) C 10 - H 11 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 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 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 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 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 /126. BD*( 1) P 1 - C 10 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 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 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 /125. BD*( 1) P 1 - C 6 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 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98029 -0.78598 125(g),126(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.98029 -0.78598 124(g),126(g),127(g),129(v) 135(v),137(v) 3. BD ( 1) P 1 - C 10 1.98029 -0.78598 124(g),125(g),127(g),130(v) 131(v),139(v) 4. BD ( 1) P 1 - C 14 1.98029 -0.78598 124(g),125(g),126(g),128(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98384 -0.69156 127(v) 6. BD ( 1) C 2 - H 4 1.98384 -0.69156 125(v) 7. BD ( 1) C 2 - H 5 1.98384 -0.69156 126(v) 8. BD ( 1) C 6 - H 7 1.98384 -0.69156 126(v) 9. BD ( 1) C 6 - H 8 1.98384 -0.69156 124(v) 10. BD ( 1) C 6 - H 9 1.98384 -0.69156 127(v) 11. BD ( 1) C 10 - H 11 1.98384 -0.69156 124(v) 12. BD ( 1) C 10 - H 12 1.98384 -0.69156 125(v) 13. BD ( 1) C 10 - H 13 1.98384 -0.69156 127(v) 14. BD ( 1) C 14 - H 15 1.98384 -0.69156 125(v) 15. BD ( 1) C 14 - H 16 1.98384 -0.69156 124(v) 16. BD ( 1) C 14 - H 17 1.98384 -0.69156 126(v) 17. CR ( 1) P 1 2.00000 -76.49164 18. CR ( 2) P 1 1.99865 -7.46604 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96006 20. CR ( 4) P 1 1.99983 -4.96006 21. CR ( 5) P 1 1.99983 -4.96006 22. CR ( 1) C 2 1.99942 -10.25530 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25530 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25530 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25530 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85526 27. RY*( 2) P 1 0.00546 0.85526 28. RY*( 3) P 1 0.00546 0.85526 29. RY*( 4) P 1 0.00449 0.65134 30. RY*( 5) P 1 0.00449 0.65134 31. RY*( 6) P 1 0.00205 0.50120 32. RY*( 7) P 1 0.00048 0.22993 33. RY*( 8) P 1 0.00048 0.22993 34. RY*( 9) P 1 0.00048 0.22993 35. RY*( 10) P 1 0.00000 3.25272 36. RY*( 1) C 2 0.00114 0.96593 37. RY*( 2) C 2 0.00094 0.65362 38. RY*( 3) C 2 0.00094 0.65362 39. RY*( 4) C 2 0.00016 0.83731 40. RY*( 5) C 2 0.00001 4.05539 41. RY*( 6) C 2 0.00001 2.03318 42. RY*( 7) C 2 0.00001 2.04854 43. RY*( 8) C 2 0.00001 2.05959 44. RY*( 9) C 2 0.00001 1.74791 45. RY*( 10) C 2 0.00001 1.74787 46. RY*( 1) H 3 0.00059 0.56929 47. RY*( 2) H 3 0.00007 2.06220 48. RY*( 3) H 3 0.00005 2.14038 49. RY*( 4) H 3 0.00000 2.81540 50. RY*( 1) H 4 0.00059 0.56929 51. RY*( 2) H 4 0.00007 2.06220 52. RY*( 3) H 4 0.00005 2.14038 53. RY*( 4) H 4 0.00000 2.81540 54. RY*( 1) H 5 0.00059 0.56929 55. RY*( 2) H 5 0.00007 2.06220 56. RY*( 3) H 5 0.00005 2.14038 57. RY*( 4) H 5 0.00000 2.81540 58. RY*( 1) C 6 0.00114 0.96593 59. RY*( 2) C 6 0.00094 0.65362 60. RY*( 3) C 6 0.00094 0.65362 61. RY*( 4) C 6 0.00016 0.83731 62. RY*( 5) C 6 0.00001 4.05539 63. RY*( 6) C 6 0.00001 2.03318 64. RY*( 7) C 6 0.00001 2.04854 65. RY*( 8) C 6 0.00001 2.05959 66. RY*( 9) C 6 0.00001 1.74791 67. RY*( 10) C 6 0.00001 1.74787 68. RY*( 1) H 7 0.00059 0.56929 69. RY*( 2) H 7 0.00007 2.06220 70. RY*( 3) H 7 0.00005 2.14038 71. RY*( 4) H 7 0.00000 2.81540 72. RY*( 1) H 8 0.00059 0.56929 73. RY*( 2) H 8 0.00007 2.06220 74. RY*( 3) H 8 0.00005 2.14038 75. RY*( 4) H 8 0.00000 2.81540 76. RY*( 1) H 9 0.00059 0.56929 77. RY*( 2) H 9 0.00007 2.06220 78. RY*( 3) H 9 0.00005 2.14038 79. RY*( 4) H 9 0.00000 2.81540 80. RY*( 1) C 10 0.00114 0.96593 81. RY*( 2) C 10 0.00094 0.65362 82. RY*( 3) C 10 0.00094 0.65362 83. RY*( 4) C 10 0.00016 0.83731 84. RY*( 5) C 10 0.00001 4.05539 85. RY*( 6) C 10 0.00001 2.03318 86. RY*( 7) C 10 0.00001 2.04854 87. RY*( 8) C 10 0.00001 2.05959 88. RY*( 9) C 10 0.00001 1.74791 89. RY*( 10) C 10 0.00001 1.74787 90. RY*( 1) H 11 0.00059 0.56929 91. RY*( 2) H 11 0.00007 2.06220 92. RY*( 3) H 11 0.00005 2.14038 93. RY*( 4) H 11 0.00000 2.81540 94. RY*( 1) H 12 0.00059 0.56929 95. RY*( 2) H 12 0.00007 2.06220 96. RY*( 3) H 12 0.00005 2.14038 97. RY*( 4) H 12 0.00000 2.81540 98. RY*( 1) H 13 0.00059 0.56929 99. RY*( 2) H 13 0.00007 2.06220 100. RY*( 3) H 13 0.00005 2.14038 101. RY*( 4) H 13 0.00000 2.81540 102. RY*( 1) C 14 0.00114 0.96593 103. RY*( 2) C 14 0.00094 0.65362 104. RY*( 3) C 14 0.00094 0.65362 105. RY*( 4) C 14 0.00016 0.83731 106. RY*( 5) C 14 0.00001 4.05539 107. RY*( 6) C 14 0.00001 2.03318 108. RY*( 7) C 14 0.00001 2.04854 109. RY*( 8) C 14 0.00001 2.05959 110. RY*( 9) C 14 0.00001 1.74791 111. RY*( 10) C 14 0.00001 1.74787 112. RY*( 1) H 15 0.00059 0.56929 113. RY*( 2) H 15 0.00007 2.06220 114. RY*( 3) H 15 0.00005 2.14038 115. RY*( 4) H 15 0.00000 2.81540 116. RY*( 1) H 16 0.00059 0.56929 117. RY*( 2) H 16 0.00007 2.06220 118. RY*( 3) H 16 0.00005 2.14038 119. RY*( 4) H 16 0.00000 2.81540 120. RY*( 1) H 17 0.00059 0.56929 121. RY*( 2) H 17 0.00007 2.06220 122. RY*( 3) H 17 0.00005 2.14038 123. RY*( 4) H 17 0.00000 2.81540 124. BD*( 1) P 1 - C 2 0.04347 0.03212 125. BD*( 1) P 1 - C 6 0.04347 0.03212 126. BD*( 1) P 1 - C 10 0.04347 0.03212 127. BD*( 1) P 1 - C 14 0.04347 0.03212 128. BD*( 1) C 2 - H 3 0.00439 0.27758 129. BD*( 1) C 2 - H 4 0.00439 0.27758 130. BD*( 1) C 2 - H 5 0.00439 0.27758 131. BD*( 1) C 6 - H 7 0.00439 0.27758 132. BD*( 1) C 6 - H 8 0.00439 0.27758 133. BD*( 1) C 6 - H 9 0.00439 0.27758 134. BD*( 1) C 10 - H 11 0.00439 0.27758 135. BD*( 1) C 10 - H 12 0.00439 0.27758 136. BD*( 1) C 10 - H 13 0.00439 0.27758 137. BD*( 1) C 14 - H 15 0.00439 0.27758 138. BD*( 1) C 14 - H 16 0.00439 0.27758 139. BD*( 1) C 14 - H 17 0.00439 0.27758 ------------------------------- Total Lewis 49.72309 ( 99.4462%) Valence non-Lewis 0.22657 ( 0.4531%) Rydberg non-Lewis 0.05034 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-039|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HS5017|14-May-2019|0||# opt=tight freq rb3lyp/6-31g(d,p) geom=connecti vity pop=(full,nbo)||PTdcomplex frequency and MOs||1,1|P,0.,0.,0.|C,1. 0487734212,1.0487734212,1.0487734212|H,1.6830839426,0.4238405806,1.683 0839426|H,1.6830839426,1.6830839426,0.4238405806|H,0.4238405806,1.6830 839426,1.6830839426|C,-1.0487734212,-1.0487734212,1.0487734212|H,-1.68 30839426,-0.4238405806,1.6830839426|H,-1.6830839426,-1.6830839426,0.42 38405806|H,-0.4238405806,-1.6830839426,1.6830839426|C,1.0487734212,-1. 0487734212,-1.0487734212|H,0.4238405806,-1.6830839426,-1.6830839426|H, 1.6830839426,-0.4238405806,-1.6830839426|H,1.6830839426,-1.6830839426, -0.4238405806|C,-1.0487734212,1.0487734212,-1.0487734212|H,-0.42384058 06,1.6830839426,-1.6830839426|H,-1.6830839426,0.4238405806,-1.68308394 26|H,-1.6830839426,1.6830839426,-0.4238405806||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-500.8271736|RMSD=4.154e-009|RMSF=3.017e-007|Dipole=0. ,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:37:06 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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=-5,116=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.chk" ---------------------------- PTdcomplex frequency and MOs ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. C,0,1.0487734212,1.0487734212,1.0487734212 H,0,1.6830839426,0.4238405806,1.6830839426 H,0,1.6830839426,1.6830839426,0.4238405806 H,0,0.4238405806,1.6830839426,1.6830839426 C,0,-1.0487734212,-1.0487734212,1.0487734212 H,0,-1.6830839426,-0.4238405806,1.6830839426 H,0,-1.6830839426,-1.6830839426,0.4238405806 H,0,-0.4238405806,-1.6830839426,1.6830839426 C,0,1.0487734212,-1.0487734212,-1.0487734212 H,0,0.4238405806,-1.6830839426,-1.6830839426 H,0,1.6830839426,-0.4238405806,-1.6830839426 H,0,1.6830839426,-1.6830839426,-0.4238405806 C,0,-1.0487734212,1.0487734212,-1.0487734212 H,0,-0.4238405806,1.6830839426,-1.6830839426 H,0,-1.6830839426,0.4238405806,-1.6830839426 H,0,-1.6830839426,1.6830839426,-0.4238405806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8165 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8165 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8165 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) 109.8725 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.8725 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.8725 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.067 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.067 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.067 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.8725 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.8725 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.8725 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.067 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.067 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.067 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.8725 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.8725 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 109.8725 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.067 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.067 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.067 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.8725 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.8725 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 109.8725 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.067 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.067 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.067 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 180.0 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) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -60.0 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) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 180.0 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) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -60.0 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 60.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) -60.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 60.0 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 180.0 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 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816529 0.000000 3 H 2.417682 1.093271 0.000000 4 H 2.417682 1.093271 1.780839 0.000000 5 H 2.417682 1.093271 1.780839 1.780839 0.000000 6 C 1.816529 2.966379 3.167647 3.913647 3.167647 7 H 2.417682 3.167647 3.471261 4.166043 2.979641 8 H 2.417682 3.913647 4.166043 4.760480 4.166043 9 H 2.417682 3.167647 2.979641 4.166043 3.471261 10 C 1.816529 2.966379 3.167647 3.167647 3.913647 11 H 2.417682 3.913647 4.166043 4.166043 4.760480 12 H 2.417682 3.167647 3.471261 2.979641 4.166043 13 H 2.417682 3.167647 2.979641 3.471261 4.166043 14 C 1.816529 2.966379 3.913647 3.167647 3.167647 15 H 2.417682 3.167647 4.166043 2.979641 3.471261 16 H 2.417682 3.913647 4.760480 4.166043 4.166043 17 H 2.417682 3.167647 4.166043 3.471261 2.979641 6 7 8 9 10 6 C 0.000000 7 H 1.093271 0.000000 8 H 1.093271 1.780839 0.000000 9 H 1.093271 1.780839 1.780839 0.000000 10 C 2.966379 3.913647 3.167647 3.167647 0.000000 11 H 3.167647 4.166043 2.979641 3.471261 1.093271 12 H 3.913647 4.760480 4.166043 4.166043 1.093271 13 H 3.167647 4.166043 3.471261 2.979641 1.093271 14 C 2.966379 3.167647 3.167647 3.913647 2.966379 15 H 3.913647 4.166043 4.166043 4.760480 3.167647 16 H 3.167647 3.471261 2.979641 4.166043 3.167647 17 H 3.167647 2.979641 3.471261 4.166043 3.913647 11 12 13 14 15 11 H 0.000000 12 H 1.780839 0.000000 13 H 1.780839 1.780839 0.000000 14 C 3.167647 3.167647 3.913647 0.000000 15 H 3.471261 2.979641 4.166043 1.093271 0.000000 16 H 2.979641 3.471261 4.166043 1.093271 1.780839 17 H 4.166043 4.166043 4.760480 1.093271 1.780839 16 17 16 H 0.000000 17 H 1.780839 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 1.048773 1.048773 1.048773 3 1 0 1.683084 0.423841 1.683084 4 1 0 1.683084 1.683084 0.423841 5 1 0 0.423841 1.683084 1.683084 6 6 0 -1.048773 -1.048773 1.048773 7 1 0 -1.683084 -0.423841 1.683084 8 1 0 -1.683084 -1.683084 0.423841 9 1 0 -0.423841 -1.683084 1.683084 10 6 0 1.048773 -1.048773 -1.048773 11 1 0 0.423841 -1.683084 -1.683084 12 1 0 1.683084 -0.423841 -1.683084 13 1 0 1.683084 -1.683084 -0.423841 14 6 0 -1.048773 1.048773 -1.048773 15 1 0 -0.423841 1.683084 -1.683084 16 1 0 -1.683084 0.423841 -1.683084 17 1 0 -1.683084 1.683084 -0.423841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091814 3.3091814 3.3091814 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 262.6866597360 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\hs5017\Desktop\3rd year comp lab\inorg\P complex\HS_PTD_6-31G_FREQ_OPT_tight.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) = -500.827173612 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10548292D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.64D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.77D-04 4.65D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.98D-06 4.91D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.05D-08 2.71D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.46D-11 1.96D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.58D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 -- -77.34270 -10.37617 -10.37617 -10.37617 -10.37616 Alpha occ. eigenvalues -- -6.80813 -4.96968 -4.96968 -4.96968 -0.99279 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73285 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60239 -0.60239 -0.57889 Alpha occ. eigenvalues -- -0.57889 -0.57889 -0.53918 -0.53918 -0.53918 Alpha virt. eigenvalues -- -0.11001 -0.11001 -0.11001 -0.10169 -0.05106 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03839 -0.03839 -0.03839 Alpha virt. eigenvalues -- 0.00627 0.00627 0.00627 0.02559 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19737 0.19737 0.19737 0.24751 Alpha virt. eigenvalues -- 0.24751 0.29694 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46704 0.46704 0.46704 0.47368 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57682 0.57682 0.57682 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69742 0.69742 0.69742 Alpha virt. eigenvalues -- 0.71089 0.71605 0.71605 0.71605 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81629 0.81629 0.81629 1.09592 Alpha virt. eigenvalues -- 1.09592 1.09592 1.22835 1.22835 1.22835 Alpha virt. eigenvalues -- 1.23812 1.30749 1.30749 1.50608 1.50608 Alpha virt. eigenvalues -- 1.50608 1.75124 1.85201 1.85201 1.85201 Alpha virt. eigenvalues -- 1.85300 1.87365 1.87365 1.87946 1.87946 Alpha virt. eigenvalues -- 1.87946 1.93236 1.93236 1.93236 1.96561 Alpha virt. eigenvalues -- 1.96561 1.96561 2.14737 2.14737 2.14737 Alpha virt. eigenvalues -- 2.19186 2.19186 2.19186 2.19492 2.19492 Alpha virt. eigenvalues -- 2.41845 2.47390 2.47390 2.47390 2.61147 Alpha virt. eigenvalues -- 2.61147 2.65377 2.65377 2.65377 2.67385 Alpha virt. eigenvalues -- 2.67385 2.67385 2.95847 3.00688 3.00688 Alpha virt. eigenvalues -- 3.00688 3.22441 3.22441 3.22441 3.24317 Alpha virt. eigenvalues -- 3.24317 3.25126 3.25126 3.25126 3.34997 Alpha virt. eigenvalues -- 4.26258 4.27354 4.27354 4.27354 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34270 -10.37617 -10.37617 -10.37617 -10.37616 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 0.00051 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00051 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00265 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00265 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00265 0.00000 14 5XX 0.00945 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00945 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00000 0.00000 0.00005 0.00000 18 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 19 5YZ 0.00000 0.00005 0.00000 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 -0.00016 -0.00011 -0.00011 -0.00011 23 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 24 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 25 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 26 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 27 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 28 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 29 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 30 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 32 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 33 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 34 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 36 2S -0.00033 0.00082 0.00157 0.00082 0.00047 37 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 38 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 39 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 40 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 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0.00000 0.00005 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00026 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00000 0.00005 0.00004 0.20912 136 2S -0.00883 0.00000 0.00013 0.00008 0.08934 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21032 7 3PX 0.79629 8 3PY 0.79629 9 3PZ 0.79629 10 4S 0.15042 11 4PX 0.13245 12 4PY 0.13245 13 4PZ 0.13245 14 5XX 0.00067 15 5YY 0.00067 16 5ZZ 0.00067 17 5XY 0.05762 18 5XZ 0.05762 19 5YZ 0.05762 20 2 C 1S 1.99197 21 2S 0.68073 22 2PX 0.71152 23 2PY 0.71152 24 2PZ 0.71152 25 3S 0.69077 26 3PX 0.34129 27 3PY 0.34129 28 3PZ 0.34129 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 0.51540 36 2S 0.27858 37 3PX 0.00442 38 3PY 0.00399 39 3PZ 0.00442 40 4 H 1S 0.51540 41 2S 0.27858 42 3PX 0.00442 43 3PY 0.00442 44 3PZ 0.00399 45 5 H 1S 0.51540 46 2S 0.27858 47 3PX 0.00399 48 3PY 0.00442 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68073 52 2PX 0.71152 53 2PY 0.71152 54 2PZ 0.71152 55 3S 0.69077 56 3PX 0.34129 57 3PY 0.34129 58 3PZ 0.34129 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 0.51540 66 2S 0.27858 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51540 71 2S 0.27858 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51540 76 2S 0.27858 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68073 82 2PX 0.71152 83 2PY 0.71152 84 2PZ 0.71152 85 3S 0.69077 86 3PX 0.34129 87 3PY 0.34129 88 3PZ 0.34129 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 0.51540 96 2S 0.27858 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51540 101 2S 0.27858 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51540 106 2S 0.27858 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68073 112 2PX 0.71152 113 2PY 0.71152 114 2PZ 0.71152 115 3S 0.69077 116 3PX 0.34129 117 3PY 0.34129 118 3PZ 0.34129 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 0.51540 126 2S 0.27858 127 3PX 0.00399 128 3PY 0.00442 129 3PZ 0.00442 130 16 H 1S 0.51540 131 2S 0.27858 132 3PX 0.00442 133 3PY 0.00399 134 3PZ 0.00442 135 17 H 1S 0.51540 136 2S 0.27858 137 3PX 0.00442 138 3PY 0.00442 139 3PZ 0.00399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.154670 0.345061 -0.021527 -0.021527 -0.021527 0.345061 2 C 0.345061 5.135276 0.377545 0.377545 0.377545 -0.032256 3 H -0.021527 0.377545 0.484068 -0.016324 -0.016324 -0.001798 4 H -0.021527 0.377545 -0.016324 0.484068 -0.016324 0.001670 5 H -0.021527 0.377545 -0.016324 -0.016324 0.484068 -0.001798 6 C 0.345061 -0.032256 -0.001798 0.001670 -0.001798 5.135276 7 H -0.021527 -0.001798 -0.000138 0.000006 0.000789 0.377545 8 H -0.021527 0.001670 0.000006 -0.000029 0.000006 0.377545 9 H -0.021527 -0.001798 0.000789 0.000006 -0.000138 0.377545 10 C 0.345061 -0.032256 -0.001798 -0.001798 0.001670 -0.032256 11 H -0.021527 0.001670 0.000006 0.000006 -0.000029 -0.001798 12 H -0.021527 -0.001798 -0.000138 0.000789 0.000006 0.001670 13 H -0.021527 -0.001798 0.000789 -0.000138 0.000006 -0.001798 14 C 0.345061 -0.032256 0.001670 -0.001798 -0.001798 -0.032256 15 H -0.021527 -0.001798 0.000006 0.000789 -0.000138 0.001670 16 H -0.021527 0.001670 -0.000029 0.000006 0.000006 -0.001798 17 H -0.021527 -0.001798 0.000006 -0.000138 0.000789 -0.001798 7 8 9 10 11 12 1 P -0.021527 -0.021527 -0.021527 0.345061 -0.021527 -0.021527 2 C -0.001798 0.001670 -0.001798 -0.032256 0.001670 -0.001798 3 H -0.000138 0.000006 0.000789 -0.001798 0.000006 -0.000138 4 H 0.000006 -0.000029 0.000006 -0.001798 0.000006 0.000789 5 H 0.000789 0.000006 -0.000138 0.001670 -0.000029 0.000006 6 C 0.377545 0.377545 0.377545 -0.032256 -0.001798 0.001670 7 H 0.484068 -0.016324 -0.016324 0.001670 0.000006 -0.000029 8 H -0.016324 0.484068 -0.016324 -0.001798 0.000789 0.000006 9 H -0.016324 -0.016324 0.484068 -0.001798 -0.000138 0.000006 10 C 0.001670 -0.001798 -0.001798 5.135276 0.377545 0.377545 11 H 0.000006 0.000789 -0.000138 0.377545 0.484068 -0.016324 12 H -0.000029 0.000006 0.000006 0.377545 -0.016324 0.484068 13 H 0.000006 -0.000138 0.000789 0.377545 -0.016324 -0.016324 14 C -0.001798 -0.001798 0.001670 -0.032256 -0.001798 -0.001798 15 H 0.000006 0.000006 -0.000029 -0.001798 -0.000138 0.000789 16 H -0.000138 0.000789 0.000006 -0.001798 0.000789 -0.000138 17 H 0.000789 -0.000138 0.000006 0.001670 0.000006 0.000006 13 14 15 16 17 1 P -0.021527 0.345061 -0.021527 -0.021527 -0.021527 2 C -0.001798 -0.032256 -0.001798 0.001670 -0.001798 3 H 0.000789 0.001670 0.000006 -0.000029 0.000006 4 H -0.000138 -0.001798 0.000789 0.000006 -0.000138 5 H 0.000006 -0.001798 -0.000138 0.000006 0.000789 6 C -0.001798 -0.032256 0.001670 -0.001798 -0.001798 7 H 0.000006 -0.001798 0.000006 -0.000138 0.000789 8 H -0.000138 -0.001798 0.000006 0.000789 -0.000138 9 H 0.000789 0.001670 -0.000029 0.000006 0.000006 10 C 0.377545 -0.032256 -0.001798 -0.001798 0.001670 11 H -0.016324 -0.001798 -0.000138 0.000789 0.000006 12 H -0.016324 -0.001798 0.000789 -0.000138 0.000006 13 H 0.484068 0.001670 0.000006 0.000006 -0.000029 14 C 0.001670 5.135276 0.377545 0.377545 0.377545 15 H 0.000006 0.377545 0.484068 -0.016324 -0.016324 16 H 0.000006 0.377545 -0.016324 0.484068 -0.016324 17 H -0.000029 0.377545 -0.016324 -0.016324 0.484068 Mulliken charges: 1 1 P 0.723413 2 C -0.510427 3 H 0.193191 4 H 0.193191 5 H 0.193191 6 C -0.510427 7 H 0.193191 8 H 0.193191 9 H 0.193191 10 C -0.510427 11 H 0.193191 12 H 0.193191 13 H 0.193191 14 C -0.510427 15 H 0.193191 16 H 0.193191 17 H 0.193191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.723413 2 C 0.069147 6 C 0.069147 10 C 0.069147 14 C 0.069147 APT charges: 1 1 P 1.253447 2 C -0.269385 3 H 0.068675 4 H 0.068675 5 H 0.068675 6 C -0.269385 7 H 0.068675 8 H 0.068675 9 H 0.068675 10 C -0.269385 11 H 0.068675 12 H 0.068675 13 H 0.068675 14 C -0.269385 15 H 0.068675 16 H 0.068675 17 H 0.068675 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.253447 2 C -0.063362 6 C -0.063362 10 C -0.063362 14 C -0.063362 Electronic spatial extent (au): = 603.0417 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= -31.2721 YY= -31.2721 ZZ= -31.2721 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= 1.9493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8794 YYYY= -246.8794 ZZZZ= -246.8794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4339 XXZZ= -74.4339 YYZZ= -74.4339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626866597360D+02 E-N=-1.693591097864D+03 KE= 4.978547347304D+02 Symmetry A KE= 2.853343300713D+02 Symmetry B1 KE= 7.084013488634D+01 Symmetry B2 KE= 7.084013488634D+01 Symmetry B3 KE= 7.084013488634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342697 106.043704 2 (T2)--O -10.376168 15.881646 3 (T2)--O -10.376168 15.881646 4 (T2)--O -10.376168 15.881646 5 (A1)--O -10.376163 15.882452 6 (A1)--O -6.808134 15.682423 7 (T2)--O -4.969675 14.704841 8 (T2)--O -4.969675 14.704841 9 (T2)--O -4.969675 14.704841 10 (A1)--O -0.992785 1.499033 11 (T2)--O -0.890880 1.374207 12 (T2)--O -0.890880 1.374207 13 (T2)--O -0.890880 1.374207 14 (A1)--O -0.732848 1.628236 15 (T2)--O -0.633824 1.029192 16 (T2)--O -0.633824 1.029192 17 (T2)--O -0.633824 1.029192 18 (E)--O -0.602391 0.965658 19 (E)--O -0.602391 0.965658 20 (T1)--O -0.578887 1.048182 21 (T1)--O -0.578887 1.048182 22 (T1)--O -0.578887 1.048182 23 (T2)--O -0.539178 1.381999 24 (T2)--O -0.539178 1.381999 25 (T2)--O -0.539178 1.381999 26 (T2)--V -0.110012 1.504458 27 (T2)--V -0.110012 1.504458 28 (T2)--V -0.110012 1.504458 29 (A1)--V -0.101693 0.892668 30 (A1)--V -0.051061 2.725691 31 (E)--V -0.041166 0.829370 32 (E)--V -0.041166 0.829370 33 (T2)--V -0.038389 0.862575 34 (T2)--V -0.038389 0.862575 35 (T2)--V -0.038389 0.862575 36 (T2)--V 0.006274 1.144109 37 (T2)--V 0.006274 1.144109 38 (T2)--V 0.006274 1.144109 39 (T1)--V 0.025592 1.012085 40 (T1)--V 0.025592 1.012085 41 (T1)--V 0.025592 1.012085 42 (T2)--V 0.197368 1.951191 43 (T2)--V 0.197368 1.951191 44 (T2)--V 0.197368 1.951191 45 (E)--V 0.247511 1.735035 46 (E)--V 0.247511 1.735035 47 (A1)--V 0.296936 1.651413 48 (T2)--V 0.435553 1.925602 49 (T2)--V 0.435553 1.925602 50 (T2)--V 0.435553 1.925602 51 (T2)--V 0.467041 1.878174 52 (T2)--V 0.467041 1.878174 53 (T2)--V 0.467041 1.878174 54 (A1)--V 0.473676 1.859849 55 (E)--V 0.569637 1.890908 56 (E)--V 0.569637 1.890908 57 (T1)--V 0.576822 1.779860 58 (T1)--V 0.576822 1.779860 59 (T1)--V 0.576822 1.779860 60 (T2)--V 0.685409 2.265724 61 (T2)--V 0.685409 2.265724 62 (T2)--V 0.685409 2.265724 63 (T1)--V 0.697424 2.477173 64 (T1)--V 0.697424 2.477173 65 (T1)--V 0.697424 2.477173 66 (A1)--V 0.710893 2.551607 67 (T2)--V 0.716052 2.657142 68 (T2)--V 0.716052 2.657142 69 (T2)--V 0.716052 2.657142 70 (E)--V 0.741172 2.422302 71 (E)--V 0.741172 2.422302 72 (T2)--V 0.816288 2.752412 73 (T2)--V 0.816288 2.752412 74 (T2)--V 0.816288 2.752412 75 (T2)--V 1.095919 2.255263 76 (T2)--V 1.095919 2.255263 77 (T2)--V 1.095919 2.255263 78 (T1)--V 1.228348 2.454721 79 (T1)--V 1.228348 2.454721 80 (T1)--V 1.228348 2.454721 81 (A1)--V 1.238123 2.314287 82 (E)--V 1.307487 2.554415 83 (E)--V 1.307487 2.554415 84 (T2)--V 1.506082 2.729804 85 (T2)--V 1.506082 2.729804 86 (T2)--V 1.506082 2.729804 87 (A1)--V 1.751242 3.728856 88 (T1)--V 1.852012 2.841339 89 (T1)--V 1.852012 2.841339 90 (T1)--V 1.852012 2.841339 91 (A2)--V 1.852996 2.835374 92 (E)--V 1.873652 3.112747 93 (E)--V 1.873652 3.112747 94 (T2)--V 1.879461 3.196018 95 (T2)--V 1.879461 3.196018 96 (T2)--V 1.879461 3.196018 97 (T1)--V 1.932356 3.276277 98 (T1)--V 1.932356 3.276277 99 (T1)--V 1.932356 3.276277 100 (T2)--V 1.965614 3.592388 101 (T2)--V 1.965614 3.592388 102 (T2)--V 1.965614 3.592388 103 (T1)--V 2.147373 3.209822 104 (T1)--V 2.147373 3.209822 105 (T1)--V 2.147373 3.209822 106 (T2)--V 2.191864 3.328998 107 (T2)--V 2.191864 3.328998 108 (T2)--V 2.191864 3.328998 109 (E)--V 2.194917 3.380217 110 (E)--V 2.194917 3.380217 111 (A1)--V 2.418448 3.505996 112 (T2)--V 2.473896 3.538882 113 (T2)--V 2.473896 3.538882 114 (T2)--V 2.473896 3.538882 115 (E)--V 2.611471 3.784106 116 (E)--V 2.611471 3.784106 117 (T1)--V 2.653770 3.780611 118 (T1)--V 2.653770 3.780611 119 (T1)--V 2.653770 3.780611 120 (T2)--V 2.673847 3.825345 121 (T2)--V 2.673847 3.825345 122 (T2)--V 2.673847 3.825345 123 (A1)--V 2.958467 5.191720 124 (T2)--V 3.006877 4.926069 125 (T2)--V 3.006877 4.926069 126 (T2)--V 3.006877 4.926069 127 (T2)--V 3.224415 5.073501 128 (T2)--V 3.224415 5.073501 129 (T2)--V 3.224415 5.073501 130 (E)--V 3.243170 5.076191 131 (E)--V 3.243170 5.076191 132 (T1)--V 3.251258 5.055440 133 (T1)--V 3.251258 5.055440 134 (T1)--V 3.251258 5.055440 135 (A1)--V 3.349972 10.515860 136 (A1)--V 4.262577 9.986305 137 (T2)--V 4.273544 10.004942 138 (T2)--V 4.273544 10.004942 139 (T2)--V 4.273544 10.004942 Total kinetic energy from orbitals= 4.978547347303D+02 Exact polarizability: 60.522 0.000 60.522 0.000 0.000 60.522 Approx polarizability: 83.310 0.000 83.310 0.000 0.000 83.310 ******************************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: PTdcomplex frequency and MOs 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 -7.46630 3 P 1 S Val( 3S) 1.03708 -0.56892 4 P 1 S Ryd( 4S) 0.00205 0.50147 5 P 1 S Ryd( 5S) 0.00000 3.25272 6 P 1 px Cor( 2p) 1.99983 -4.96006 7 P 1 px Val( 3p) 0.75052 -0.24753 8 P 1 px Ryd( 4p) 0.00055 0.22901 9 P 1 py Cor( 2p) 1.99983 -4.96006 10 P 1 py Val( 3p) 0.75052 -0.24753 11 P 1 py Ryd( 4p) 0.00055 0.22901 12 P 1 pz Cor( 2p) 1.99983 -4.96006 13 P 1 pz Val( 3p) 0.75052 -0.24753 14 P 1 pz Ryd( 4p) 0.00055 0.22901 15 P 1 dxy Ryd( 3d) 0.01132 0.87850 16 P 1 dxz Ryd( 3d) 0.01132 0.87850 17 P 1 dyz Ryd( 3d) 0.01132 0.87850 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65134 19 P 1 dz2 Ryd( 3d) 0.00449 0.65134 20 C 2 S Cor( 1S) 1.99942 -10.25531 21 C 2 S Val( 2S) 1.20596 -0.52904 22 C 2 S Ryd( 3S) 0.00142 1.00809 23 C 2 S Ryd( 4S) 0.00001 4.10831 24 C 2 px Val( 2p) 1.28188 -0.31706 25 C 2 px Ryd( 3p) 0.00146 0.48981 26 C 2 py Val( 2p) 1.28188 -0.31706 27 C 2 py Ryd( 3p) 0.00146 0.48981 28 C 2 pz Val( 2p) 1.28188 -0.31706 29 C 2 pz Ryd( 3p) 0.00146 0.48981 30 C 2 dxy Ryd( 3d) 0.00094 2.23938 31 C 2 dxz Ryd( 3d) 0.00094 2.23938 32 C 2 dyz Ryd( 3d) 0.00094 2.23938 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75464 34 C 2 dz2 Ryd( 3d) 0.00010 1.75464 35 H 3 S Val( 1S) 0.70121 -0.07631 36 H 3 S Ryd( 2S) 0.00056 0.49633 37 H 3 px Ryd( 2p) 0.00017 2.37105 38 H 3 py Ryd( 2p) 0.00014 2.35359 39 H 3 pz Ryd( 2p) 0.00017 2.37105 40 H 4 S Val( 1S) 0.70121 -0.07631 41 H 4 S Ryd( 2S) 0.00056 0.49633 42 H 4 px Ryd( 2p) 0.00017 2.37105 43 H 4 py Ryd( 2p) 0.00017 2.37105 44 H 4 pz Ryd( 2p) 0.00014 2.35359 45 H 5 S Val( 1S) 0.70121 -0.07631 46 H 5 S Ryd( 2S) 0.00056 0.49633 47 H 5 px Ryd( 2p) 0.00014 2.35359 48 H 5 py Ryd( 2p) 0.00017 2.37105 49 H 5 pz Ryd( 2p) 0.00017 2.37105 50 C 6 S Cor( 1S) 1.99942 -10.25531 51 C 6 S Val( 2S) 1.20596 -0.52904 52 C 6 S Ryd( 3S) 0.00142 1.00809 53 C 6 S Ryd( 4S) 0.00001 4.10831 54 C 6 px Val( 2p) 1.28188 -0.31706 55 C 6 px Ryd( 3p) 0.00146 0.48981 56 C 6 py Val( 2p) 1.28188 -0.31706 57 C 6 py Ryd( 3p) 0.00146 0.48981 58 C 6 pz Val( 2p) 1.28188 -0.31706 59 C 6 pz Ryd( 3p) 0.00146 0.48981 60 C 6 dxy Ryd( 3d) 0.00094 2.23938 61 C 6 dxz Ryd( 3d) 0.00094 2.23938 62 C 6 dyz Ryd( 3d) 0.00094 2.23938 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75464 64 C 6 dz2 Ryd( 3d) 0.00010 1.75464 65 H 7 S Val( 1S) 0.70121 -0.07631 66 H 7 S Ryd( 2S) 0.00056 0.49633 67 H 7 px Ryd( 2p) 0.00017 2.37105 68 H 7 py Ryd( 2p) 0.00014 2.35359 69 H 7 pz Ryd( 2p) 0.00017 2.37105 70 H 8 S Val( 1S) 0.70121 -0.07631 71 H 8 S Ryd( 2S) 0.00056 0.49633 72 H 8 px Ryd( 2p) 0.00017 2.37105 73 H 8 py Ryd( 2p) 0.00017 2.37105 74 H 8 pz Ryd( 2p) 0.00014 2.35359 75 H 9 S Val( 1S) 0.70121 -0.07631 76 H 9 S Ryd( 2S) 0.00056 0.49633 77 H 9 px Ryd( 2p) 0.00014 2.35359 78 H 9 py Ryd( 2p) 0.00017 2.37105 79 H 9 pz Ryd( 2p) 0.00017 2.37105 80 C 10 S Cor( 1S) 1.99942 -10.25531 81 C 10 S Val( 2S) 1.20596 -0.52904 82 C 10 S Ryd( 3S) 0.00142 1.00809 83 C 10 S Ryd( 4S) 0.00001 4.10831 84 C 10 px Val( 2p) 1.28188 -0.31706 85 C 10 px Ryd( 3p) 0.00146 0.48981 86 C 10 py Val( 2p) 1.28188 -0.31706 87 C 10 py Ryd( 3p) 0.00146 0.48981 88 C 10 pz Val( 2p) 1.28188 -0.31706 89 C 10 pz Ryd( 3p) 0.00146 0.48981 90 C 10 dxy Ryd( 3d) 0.00094 2.23938 91 C 10 dxz Ryd( 3d) 0.00094 2.23938 92 C 10 dyz Ryd( 3d) 0.00094 2.23938 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75464 94 C 10 dz2 Ryd( 3d) 0.00010 1.75464 95 H 11 S Val( 1S) 0.70121 -0.07631 96 H 11 S Ryd( 2S) 0.00056 0.49633 97 H 11 px Ryd( 2p) 0.00014 2.35359 98 H 11 py Ryd( 2p) 0.00017 2.37105 99 H 11 pz Ryd( 2p) 0.00017 2.37105 100 H 12 S Val( 1S) 0.70121 -0.07631 101 H 12 S Ryd( 2S) 0.00056 0.49633 102 H 12 px Ryd( 2p) 0.00017 2.37105 103 H 12 py Ryd( 2p) 0.00014 2.35359 104 H 12 pz Ryd( 2p) 0.00017 2.37105 105 H 13 S Val( 1S) 0.70121 -0.07631 106 H 13 S Ryd( 2S) 0.00056 0.49633 107 H 13 px Ryd( 2p) 0.00017 2.37105 108 H 13 py Ryd( 2p) 0.00017 2.37105 109 H 13 pz Ryd( 2p) 0.00014 2.35359 110 C 14 S Cor( 1S) 1.99942 -10.25531 111 C 14 S Val( 2S) 1.20596 -0.52904 112 C 14 S Ryd( 3S) 0.00142 1.00809 113 C 14 S Ryd( 4S) 0.00001 4.10831 114 C 14 px Val( 2p) 1.28188 -0.31706 115 C 14 px Ryd( 3p) 0.00146 0.48981 116 C 14 py Val( 2p) 1.28188 -0.31706 117 C 14 py Ryd( 3p) 0.00146 0.48981 118 C 14 pz Val( 2p) 1.28188 -0.31706 119 C 14 pz Ryd( 3p) 0.00146 0.48981 120 C 14 dxy Ryd( 3d) 0.00094 2.23938 121 C 14 dxz Ryd( 3d) 0.00094 2.23938 122 C 14 dyz Ryd( 3d) 0.00094 2.23938 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75464 124 C 14 dz2 Ryd( 3d) 0.00010 1.75464 125 H 15 S Val( 1S) 0.70121 -0.07631 126 H 15 S Ryd( 2S) 0.00056 0.49633 127 H 15 px Ryd( 2p) 0.00014 2.35359 128 H 15 py Ryd( 2p) 0.00017 2.37105 129 H 15 pz Ryd( 2p) 0.00017 2.37105 130 H 16 S Val( 1S) 0.70121 -0.07631 131 H 16 S Ryd( 2S) 0.00056 0.49633 132 H 16 px Ryd( 2p) 0.00017 2.37105 133 H 16 py Ryd( 2p) 0.00014 2.35359 134 H 16 pz Ryd( 2p) 0.00017 2.37105 135 H 17 S Val( 1S) 0.70121 -0.07631 136 H 17 S Ryd( 2S) 0.00056 0.49633 137 H 17 px Ryd( 2p) 0.00017 2.37105 138 H 17 py Ryd( 2p) 0.00017 2.37105 139 H 17 pz Ryd( 2p) 0.00014 2.35359 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 1.66657 9.99814 3.28864 0.04665 13.33343 C 2 -1.05986 1.99942 5.05160 0.00884 7.05986 H 3 0.29774 0.00000 0.70121 0.00105 0.70226 H 4 0.29774 0.00000 0.70121 0.00105 0.70226 H 5 0.29774 0.00000 0.70121 0.00105 0.70226 C 6 -1.05986 1.99942 5.05160 0.00884 7.05986 H 7 0.29774 0.00000 0.70121 0.00105 0.70226 H 8 0.29774 0.00000 0.70121 0.00105 0.70226 H 9 0.29774 0.00000 0.70121 0.00105 0.70226 C 10 -1.05986 1.99942 5.05160 0.00884 7.05986 H 11 0.29774 0.00000 0.70121 0.00105 0.70226 H 12 0.29774 0.00000 0.70121 0.00105 0.70226 H 13 0.29774 0.00000 0.70121 0.00105 0.70226 C 14 -1.05986 1.99942 5.05160 0.00884 7.05986 H 15 0.29774 0.00000 0.70121 0.00105 0.70226 H 16 0.29774 0.00000 0.70121 0.00105 0.70226 H 17 0.29774 0.00000 0.70121 0.00105 0.70226 ======================================================================= * Total * 1.00000 17.99581 31.90963 0.09456 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90963 ( 99.7176% of 32) Natural Minimal Basis 49.90544 ( 99.8109% of 50) Natural Rydberg Basis 0.09456 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- 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 49.72309 0.27691 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 31.72729 ( 99.148% of 32) ================== ============================ Total Lewis 49.72309 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22657 ( 0.453% of 50) Rydberg non-Lewis 0.05034 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27691 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98029) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98029) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98029) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 4. (1.98029) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 5. (1.98384) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 6. (1.98384) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 7. (1.98384) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 8. (1.98384) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98384) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98384) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98384) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 12. (1.98384) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 13. (1.98384) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98384) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98384) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.58%)d37.80( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00449) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00205) 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( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1201 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 0.0107 0.3465 0.0107 0.3465 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1434 0.0022 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1434 39. (0.00016) RY*( 4) C 2 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 42. (0.00001) RY*( 7) C 2 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 43. (0.00001) RY*( 8) C 2 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.1681 -0.0993 47. (0.00007) RY*( 2) H 3 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.0993 -0.1681 51. (0.00007) RY*( 2) H 4 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 -0.0993 -0.0993 55. (0.00007) RY*( 2) H 5 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 -0.0107 -0.3465 0.0107 0.3465 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1434 -0.0022 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1434 61. (0.00016) RY*( 4) C 6 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 64. (0.00001) RY*( 7) C 6 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 65. (0.00001) RY*( 8) C 6 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.1681 -0.0993 69. (0.00007) RY*( 2) H 7 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.0993 -0.1681 73. (0.00007) RY*( 2) H 8 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 0.0993 -0.0993 77. (0.00007) RY*( 2) H 9 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 -0.0107 -0.3465 -0.0107 -0.3465 -0.0961 -0.0961 0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1434 -0.0022 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1434 83. (0.00016) RY*( 4) C 10 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 86. (0.00001) RY*( 7) C 10 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 87. (0.00001) RY*( 8) C 10 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 0.0993 0.0993 91. (0.00007) RY*( 2) H 11 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.1681 0.0993 95. (0.00007) RY*( 2) H 12 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.0993 0.1681 99. (0.00007) RY*( 2) H 13 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 0.0107 0.3465 -0.0107 -0.3465 -0.0961 0.0961 -0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 0.1754 0.1434 0.0022 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1434 105. (0.00016) RY*( 4) C 14 s( 23.41%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4805 0.0478 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2577 0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 108. (0.00001) RY*( 7) C 14 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 109. (0.00001) RY*( 8) C 14 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.83( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 -0.0993 0.0993 113. (0.00007) RY*( 2) H 15 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.1681 0.0993 117. (0.00007) RY*( 2) H 16 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.0993 0.1681 121. (0.00007) RY*( 2) H 17 s( 4.62%)p20.65( 95.38%) 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. (0.04347) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 2 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04347) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 6 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04347) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 10 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 127. (0.04347) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 14 s( 25.20%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5935* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 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%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -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%) 0.5935* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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%) 0.5935* C 10 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 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%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5935* C 14 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 54.5 315.4 54.0 316.6 1.1 -- -- -- 6. BD ( 1) C 2 - H 4 124.9 45.0 123.8 45.0 1.1 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 134.6 54.0 133.4 1.1 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.4 54.0 136.6 1.1 -- -- -- 9. BD ( 1) C 6 - H 8 124.9 225.0 123.8 225.0 1.1 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.6 54.0 313.4 1.1 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 225.4 126.0 226.6 1.1 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 44.6 126.0 43.4 1.1 -- -- -- 13. BD ( 1) C 10 - H 13 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 45.4 126.0 46.6 1.1 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 224.6 126.0 223.4 1.1 -- -- -- 16. BD ( 1) C 14 - H 17 55.1 135.0 56.2 135.0 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 1.58 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 /134. BD*( 1) C 10 - H 11 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 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 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 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 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 /126. BD*( 1) P 1 - C 10 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 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 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 /125. BD*( 1) P 1 - C 6 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 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98029 -0.78598 125(g),126(g),127(g),132(v) 134(v),138(v) 2. BD ( 1) P 1 - C 6 1.98029 -0.78598 124(g),126(g),127(g),129(v) 135(v),137(v) 3. BD ( 1) P 1 - C 10 1.98029 -0.78598 124(g),125(g),127(g),130(v) 131(v),139(v) 4. BD ( 1) P 1 - C 14 1.98029 -0.78598 124(g),125(g),126(g),128(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98384 -0.69156 127(v) 6. BD ( 1) C 2 - H 4 1.98384 -0.69156 125(v) 7. BD ( 1) C 2 - H 5 1.98384 -0.69156 126(v) 8. BD ( 1) C 6 - H 7 1.98384 -0.69156 126(v) 9. BD ( 1) C 6 - H 8 1.98384 -0.69156 124(v) 10. BD ( 1) C 6 - H 9 1.98384 -0.69156 127(v) 11. BD ( 1) C 10 - H 11 1.98384 -0.69156 124(v) 12. BD ( 1) C 10 - H 12 1.98384 -0.69156 125(v) 13. BD ( 1) C 10 - H 13 1.98384 -0.69156 127(v) 14. BD ( 1) C 14 - H 15 1.98384 -0.69156 125(v) 15. BD ( 1) C 14 - H 16 1.98384 -0.69156 124(v) 16. BD ( 1) C 14 - H 17 1.98384 -0.69156 126(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46604 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96006 20. CR ( 4) P 1 1.99983 -4.96006 21. CR ( 5) P 1 1.99983 -4.96006 22. CR ( 1) C 2 1.99942 -10.25530 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25530 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25530 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25530 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85526 27. RY*( 2) P 1 0.00546 0.85526 28. RY*( 3) P 1 0.00546 0.85526 29. RY*( 4) P 1 0.00449 0.65134 30. RY*( 5) P 1 0.00449 0.65134 31. RY*( 6) P 1 0.00205 0.50120 32. RY*( 7) P 1 0.00048 0.22993 33. RY*( 8) P 1 0.00048 0.22993 34. RY*( 9) P 1 0.00048 0.22993 35. RY*( 10) P 1 0.00000 3.25272 36. RY*( 1) C 2 0.00114 0.96593 37. RY*( 2) C 2 0.00094 0.65362 38. RY*( 3) C 2 0.00094 0.65362 39. RY*( 4) C 2 0.00016 0.83731 40. RY*( 5) C 2 0.00001 4.05539 41. RY*( 6) C 2 0.00001 2.03318 42. RY*( 7) C 2 0.00001 2.04854 43. RY*( 8) C 2 0.00001 2.05959 44. RY*( 9) C 2 0.00001 1.74791 45. RY*( 10) C 2 0.00001 1.74787 46. RY*( 1) H 3 0.00059 0.56929 47. RY*( 2) H 3 0.00007 2.06220 48. RY*( 3) H 3 0.00005 2.14038 49. RY*( 4) H 3 0.00000 2.81540 50. RY*( 1) H 4 0.00059 0.56929 51. RY*( 2) H 4 0.00007 2.06220 52. RY*( 3) H 4 0.00005 2.14038 53. RY*( 4) H 4 0.00000 2.81540 54. RY*( 1) H 5 0.00059 0.56929 55. RY*( 2) H 5 0.00007 2.06220 56. RY*( 3) H 5 0.00005 2.14038 57. RY*( 4) H 5 0.00000 2.81540 58. RY*( 1) C 6 0.00114 0.96593 59. RY*( 2) C 6 0.00094 0.65362 60. RY*( 3) C 6 0.00094 0.65362 61. RY*( 4) C 6 0.00016 0.83731 62. RY*( 5) C 6 0.00001 4.05539 63. RY*( 6) C 6 0.00001 2.03318 64. RY*( 7) C 6 0.00001 2.04854 65. RY*( 8) C 6 0.00001 2.05959 66. RY*( 9) C 6 0.00001 1.74791 67. RY*( 10) C 6 0.00001 1.74787 68. RY*( 1) H 7 0.00059 0.56929 69. RY*( 2) H 7 0.00007 2.06220 70. RY*( 3) H 7 0.00005 2.14038 71. RY*( 4) H 7 0.00000 2.81540 72. RY*( 1) H 8 0.00059 0.56929 73. RY*( 2) H 8 0.00007 2.06220 74. RY*( 3) H 8 0.00005 2.14038 75. RY*( 4) H 8 0.00000 2.81540 76. RY*( 1) H 9 0.00059 0.56929 77. RY*( 2) H 9 0.00007 2.06220 78. RY*( 3) H 9 0.00005 2.14038 79. RY*( 4) H 9 0.00000 2.81540 80. RY*( 1) C 10 0.00114 0.96593 81. RY*( 2) C 10 0.00094 0.65362 82. RY*( 3) C 10 0.00094 0.65362 83. RY*( 4) C 10 0.00016 0.83731 84. RY*( 5) C 10 0.00001 4.05539 85. RY*( 6) C 10 0.00001 2.03318 86. RY*( 7) C 10 0.00001 2.04854 87. RY*( 8) C 10 0.00001 2.05959 88. RY*( 9) C 10 0.00001 1.74791 89. RY*( 10) C 10 0.00001 1.74787 90. RY*( 1) H 11 0.00059 0.56929 91. RY*( 2) H 11 0.00007 2.06220 92. RY*( 3) H 11 0.00005 2.14038 93. RY*( 4) H 11 0.00000 2.81540 94. RY*( 1) H 12 0.00059 0.56929 95. RY*( 2) H 12 0.00007 2.06220 96. RY*( 3) H 12 0.00005 2.14038 97. RY*( 4) H 12 0.00000 2.81540 98. RY*( 1) H 13 0.00059 0.56929 99. RY*( 2) H 13 0.00007 2.06220 100. RY*( 3) H 13 0.00005 2.14038 101. RY*( 4) H 13 0.00000 2.81540 102. RY*( 1) C 14 0.00114 0.96593 103. RY*( 2) C 14 0.00094 0.65362 104. RY*( 3) C 14 0.00094 0.65362 105. RY*( 4) C 14 0.00016 0.83731 106. RY*( 5) C 14 0.00001 4.05539 107. RY*( 6) C 14 0.00001 2.03318 108. RY*( 7) C 14 0.00001 2.04854 109. RY*( 8) C 14 0.00001 2.05959 110. RY*( 9) C 14 0.00001 1.74791 111. RY*( 10) C 14 0.00001 1.74787 112. RY*( 1) H 15 0.00059 0.56929 113. RY*( 2) H 15 0.00007 2.06220 114. RY*( 3) H 15 0.00005 2.14038 115. RY*( 4) H 15 0.00000 2.81540 116. RY*( 1) H 16 0.00059 0.56929 117. RY*( 2) H 16 0.00007 2.06220 118. RY*( 3) H 16 0.00005 2.14038 119. RY*( 4) H 16 0.00000 2.81540 120. RY*( 1) H 17 0.00059 0.56929 121. RY*( 2) H 17 0.00007 2.06220 122. RY*( 3) H 17 0.00005 2.14038 123. RY*( 4) H 17 0.00000 2.81540 124. BD*( 1) P 1 - C 2 0.04347 0.03212 125. BD*( 1) P 1 - C 6 0.04347 0.03212 126. BD*( 1) P 1 - C 10 0.04347 0.03212 127. BD*( 1) P 1 - C 14 0.04347 0.03212 128. BD*( 1) C 2 - H 3 0.00439 0.27758 129. BD*( 1) C 2 - H 4 0.00439 0.27758 130. BD*( 1) C 2 - H 5 0.00439 0.27758 131. BD*( 1) C 6 - H 7 0.00439 0.27758 132. BD*( 1) C 6 - H 8 0.00439 0.27758 133. BD*( 1) C 6 - H 9 0.00439 0.27758 134. BD*( 1) C 10 - H 11 0.00439 0.27758 135. BD*( 1) C 10 - H 12 0.00439 0.27758 136. BD*( 1) C 10 - H 13 0.00439 0.27758 137. BD*( 1) C 14 - H 15 0.00439 0.27758 138. BD*( 1) C 14 - H 16 0.00439 0.27758 139. BD*( 1) C 14 - H 17 0.00439 0.27758 ------------------------------- Total Lewis 49.72309 ( 99.4462%) Valence non-Lewis 0.22657 ( 0.4531%) Rydberg non-Lewis 0.05034 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. DSYEVD-2 returned Info= 77 IAlg= 4 N= 51 NDim= 51 NE2= 15789270 trying DSYEV. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0016 0.0030 50.8737 50.8737 50.8738 Low frequencies --- 187.9725 213.0220 213.0220 Diagonal vibrational polarizability: 3.5374280 3.5374281 3.5374280 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 187.9725 212.9523 212.9523 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0274 0.0274 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 0.00 0.01 -0.01 -0.01 0.01 0.00 3 1 0.20 0.00 -0.20 0.21 0.03 -0.22 -0.20 0.03 0.20 4 1 -0.20 0.20 0.00 -0.21 0.22 -0.03 0.18 -0.18 0.00 5 1 0.00 -0.20 0.20 0.00 -0.19 0.19 -0.03 0.21 -0.20 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 7 1 -0.20 0.00 -0.20 0.20 0.03 0.21 0.22 -0.03 0.22 8 1 0.20 -0.20 0.00 -0.20 0.21 0.03 -0.19 0.19 0.00 9 1 0.00 0.20 0.20 0.00 -0.18 -0.18 0.03 -0.22 -0.22 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 11 1 0.00 0.20 -0.20 0.00 0.18 -0.18 0.03 0.21 -0.21 12 1 0.20 0.00 0.20 0.21 -0.03 0.21 0.22 0.03 0.21 13 1 -0.20 -0.20 0.00 -0.21 -0.21 0.03 -0.19 -0.19 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 15 1 0.00 -0.20 -0.20 0.00 0.19 0.19 -0.03 -0.21 -0.21 16 1 -0.20 0.00 0.20 0.22 -0.03 -0.22 -0.21 -0.03 0.21 17 1 0.20 0.20 0.00 -0.22 -0.22 -0.03 0.18 0.18 0.00 4 5 6 T1 E E Frequencies -- 212.9523 226.8712 226.8712 Red. masses -- 1.0255 2.3536 2.3536 Frc consts -- 0.0274 0.0714 0.0714 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 0.00 -0.01 -0.05 0.14 -0.09 0.14 -0.03 -0.11 3 1 -0.19 0.00 0.19 0.03 0.29 -0.03 0.17 -0.06 -0.17 4 1 0.22 -0.22 -0.03 -0.13 0.13 -0.19 0.11 -0.11 -0.22 5 1 0.03 0.22 -0.22 -0.10 0.16 -0.16 0.28 0.06 -0.06 6 6 0.01 0.00 0.01 0.05 -0.14 -0.09 -0.14 0.03 -0.11 7 1 -0.18 0.00 -0.18 -0.03 -0.29 -0.03 -0.17 0.06 -0.17 8 1 0.21 -0.21 0.03 0.13 -0.13 -0.19 -0.11 0.11 -0.22 9 1 0.03 0.21 0.21 0.10 -0.16 -0.16 -0.28 -0.06 -0.06 10 6 -0.01 0.00 -0.01 -0.05 -0.14 0.09 0.14 0.03 0.11 11 1 -0.03 0.21 -0.21 -0.10 -0.16 0.16 0.28 -0.06 0.06 12 1 0.19 0.00 0.19 0.03 -0.29 0.03 0.17 0.06 0.17 13 1 -0.21 -0.21 -0.03 -0.13 -0.13 0.19 0.11 0.11 0.22 14 6 -0.01 0.00 0.01 0.05 0.14 0.09 -0.14 -0.03 0.11 15 1 -0.03 0.21 0.21 0.10 0.16 0.16 -0.28 0.06 0.06 16 1 0.18 0.00 -0.18 -0.03 0.29 0.03 -0.17 -0.06 0.17 17 1 -0.21 -0.21 0.03 0.13 0.13 0.19 -0.11 -0.11 0.22 7 8 9 T2 T2 T2 Frequencies -- 270.0147 270.0147 270.0148 Red. masses -- 2.4738 2.4738 2.4738 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.8121 1.8121 1.8121 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.13 0.00 0.13 0.00 0.01 -0.01 0.00 0.13 2 6 0.10 -0.05 0.10 -0.04 0.11 0.09 0.10 0.09 -0.06 3 1 0.00 -0.25 0.00 -0.04 0.21 0.19 0.20 0.18 -0.08 4 1 0.20 -0.06 0.19 -0.06 0.20 0.17 0.01 -0.02 -0.27 5 1 0.20 -0.06 0.20 -0.23 0.02 0.00 0.22 0.20 -0.06 6 6 0.10 -0.05 -0.10 -0.06 0.09 -0.10 -0.09 -0.11 -0.04 7 1 0.00 -0.25 0.00 -0.08 0.17 -0.20 -0.19 -0.21 -0.04 8 1 0.20 -0.06 -0.20 -0.06 0.20 -0.22 0.00 -0.02 -0.23 9 1 0.19 -0.06 -0.20 -0.27 -0.02 -0.01 -0.17 -0.20 -0.06 10 6 -0.10 -0.05 0.10 -0.06 -0.09 -0.10 -0.09 0.11 -0.04 11 1 -0.20 -0.06 0.20 -0.27 0.02 -0.01 -0.17 0.20 -0.06 12 1 0.00 -0.25 0.00 -0.08 -0.17 -0.20 -0.19 0.21 -0.04 13 1 -0.20 -0.06 0.19 -0.06 -0.20 -0.22 0.00 0.02 -0.23 14 6 -0.10 -0.05 -0.10 -0.04 -0.11 0.09 0.10 -0.09 -0.06 15 1 -0.19 -0.06 -0.20 -0.23 -0.02 0.00 0.22 -0.20 -0.06 16 1 0.00 -0.25 0.00 -0.04 -0.21 0.19 0.20 -0.17 -0.08 17 1 -0.20 -0.06 -0.20 -0.06 -0.20 0.17 0.01 0.02 -0.27 10 11 12 A1 T2 T2 Frequencies -- 614.0398 760.1673 760.1673 Red. masses -- 3.8973 3.6150 3.6150 Frc consts -- 0.8658 1.2308 1.2308 IR Inten -- 0.0000 4.3831 4.3831 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.01 0.18 -0.01 0.18 -0.01 2 6 0.15 0.15 0.15 -0.14 -0.14 -0.09 -0.11 -0.06 -0.11 3 1 0.14 0.14 0.14 -0.03 -0.05 -0.12 -0.22 -0.28 -0.22 4 1 0.14 0.14 0.14 -0.23 -0.24 -0.28 0.02 -0.08 0.00 5 1 0.14 0.14 0.14 -0.04 -0.03 -0.11 0.00 -0.08 0.02 6 6 -0.15 -0.15 0.15 0.11 0.11 -0.06 -0.13 -0.08 0.12 7 1 -0.14 -0.14 0.14 -0.02 0.00 -0.08 -0.22 -0.28 0.24 8 1 -0.14 -0.14 0.14 0.22 0.22 -0.28 -0.02 -0.12 0.04 9 1 -0.14 -0.14 0.14 0.00 -0.02 -0.08 -0.01 -0.09 0.00 10 6 0.15 -0.15 -0.15 0.13 -0.12 -0.08 0.12 -0.07 -0.13 11 1 0.14 -0.14 -0.14 0.00 0.00 -0.08 0.03 -0.11 -0.01 12 1 0.14 -0.14 -0.14 0.02 -0.04 -0.12 0.23 -0.28 -0.22 13 1 0.14 -0.14 -0.14 0.22 -0.24 -0.28 -0.01 -0.08 0.00 14 6 -0.15 0.15 -0.15 -0.12 0.13 -0.07 0.14 -0.09 0.14 15 1 -0.14 0.14 -0.14 -0.04 0.01 -0.11 0.04 -0.11 0.02 16 1 -0.14 0.14 -0.14 0.01 0.00 -0.08 0.23 -0.28 0.24 17 1 -0.14 0.14 -0.14 -0.23 0.22 -0.28 0.03 -0.12 0.04 13 14 15 T2 T1 T1 Frequencies -- 760.1673 830.8187 830.8187 Red. masses -- 3.6150 1.1716 1.1716 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3831 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.12 -0.13 -0.04 0.04 0.00 0.00 0.04 -0.04 3 1 -0.11 -0.03 -0.01 -0.10 -0.24 -0.21 -0.21 -0.24 -0.11 4 1 -0.08 0.01 0.00 0.10 -0.11 0.00 0.21 0.10 0.24 5 1 -0.28 -0.23 -0.22 0.24 0.11 0.21 0.01 -0.10 0.11 6 6 -0.09 -0.14 0.14 0.04 -0.04 0.00 0.00 0.04 0.04 7 1 -0.11 -0.04 0.02 0.11 0.24 -0.21 -0.20 -0.24 0.11 8 1 -0.11 -0.02 0.04 -0.11 0.10 0.00 0.20 0.10 -0.24 9 1 -0.28 -0.23 0.23 -0.24 -0.10 0.21 0.00 -0.10 -0.11 10 6 -0.08 0.13 0.12 0.04 0.04 0.00 0.00 -0.04 0.04 11 1 -0.28 0.22 0.23 -0.24 0.11 0.21 -0.01 0.11 -0.10 12 1 -0.09 0.01 0.00 0.11 -0.24 -0.21 -0.21 0.24 0.10 13 1 -0.11 0.01 0.04 -0.11 -0.11 0.00 0.21 -0.11 -0.24 14 6 -0.06 0.11 -0.11 -0.04 -0.04 0.00 0.00 -0.04 -0.04 15 1 -0.28 0.22 -0.22 0.24 -0.11 0.21 0.00 0.11 0.11 16 1 -0.09 0.01 0.01 -0.11 0.24 -0.21 -0.21 0.24 -0.11 17 1 -0.08 -0.02 0.00 0.11 0.11 0.00 0.21 -0.11 0.24 16 17 18 T1 E E Frequencies -- 830.8187 977.4644 977.4644 Red. masses -- 1.1716 1.2961 1.2961 Frc consts -- 0.4765 0.7296 0.7296 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 0.00 0.04 -0.06 0.02 0.05 0.02 -0.06 0.05 3 1 0.11 0.01 -0.10 0.05 -0.07 -0.15 0.21 0.25 0.16 4 1 -0.11 -0.21 -0.24 -0.07 -0.21 -0.19 -0.21 -0.06 -0.18 5 1 0.24 0.21 0.10 0.25 0.21 0.16 -0.07 0.05 -0.15 6 6 -0.04 0.00 -0.04 0.06 -0.02 0.05 -0.02 0.06 0.05 7 1 0.11 0.00 0.11 -0.05 0.07 -0.15 -0.21 -0.25 0.16 8 1 -0.11 -0.21 0.24 0.07 0.21 -0.19 0.21 0.06 -0.18 9 1 0.24 0.21 -0.11 -0.25 -0.21 0.16 0.07 -0.05 -0.15 10 6 0.04 0.00 0.04 -0.06 -0.02 -0.05 0.02 0.06 -0.05 11 1 -0.24 0.20 0.11 0.25 -0.21 -0.16 -0.07 -0.05 0.15 12 1 -0.10 0.00 -0.11 0.05 0.07 0.15 0.21 -0.25 -0.16 13 1 0.10 -0.20 -0.24 -0.07 0.21 0.19 -0.21 0.06 0.18 14 6 0.04 0.00 -0.04 0.06 0.02 -0.05 -0.02 -0.06 -0.05 15 1 -0.24 0.21 -0.11 -0.25 0.21 -0.16 0.07 0.05 0.15 16 1 -0.10 -0.01 0.11 -0.05 -0.07 0.15 -0.21 0.25 -0.16 17 1 0.10 -0.21 0.24 0.07 -0.21 0.19 0.21 -0.06 0.18 19 20 21 T2 T2 T2 Frequencies -- 1013.6286 1013.6286 1013.6286 Red. masses -- 1.5951 1.5951 1.5951 Frc consts -- 0.9656 0.9656 0.9656 IR Inten -- 77.2999 77.2999 77.2999 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.00 0.09 0.09 -0.01 0.03 0.01 0.09 0.01 2 6 0.05 0.01 -0.08 -0.07 0.04 -0.01 0.02 -0.07 0.02 3 1 -0.19 -0.09 0.06 -0.10 -0.22 -0.22 0.15 0.20 0.15 4 1 0.16 0.23 0.27 0.08 -0.13 -0.04 -0.20 -0.02 -0.15 5 1 -0.22 -0.26 -0.07 0.18 0.08 0.18 -0.13 -0.01 -0.19 6 6 0.01 -0.03 -0.06 -0.08 0.02 -0.05 0.01 -0.08 -0.03 7 1 0.19 0.19 -0.08 0.05 -0.11 0.21 0.18 0.22 -0.15 8 1 -0.15 -0.08 0.16 -0.04 -0.25 0.20 -0.22 -0.04 0.18 9 1 0.06 0.13 0.05 0.28 0.23 -0.18 -0.11 0.02 0.19 10 6 0.01 0.03 -0.07 -0.08 0.00 -0.05 -0.03 -0.08 0.02 11 1 0.05 -0.13 0.06 0.25 -0.23 -0.13 0.18 -0.04 -0.23 12 1 0.20 -0.20 -0.09 0.09 0.06 0.17 -0.15 0.23 0.19 13 1 -0.16 0.08 0.16 -0.09 0.26 0.24 0.20 0.02 -0.12 14 6 0.05 -0.01 -0.08 -0.06 -0.02 0.00 -0.03 -0.08 -0.03 15 1 -0.22 0.26 -0.07 0.14 -0.08 0.13 0.16 -0.01 0.22 16 1 -0.19 0.08 0.07 -0.06 0.16 -0.18 -0.18 0.25 -0.19 17 1 0.16 -0.23 0.26 0.03 0.13 -0.07 0.22 0.00 0.15 22 23 24 T2 T2 T2 Frequencies -- 1364.0732 1364.0732 1364.0732 Red. masses -- 1.2026 1.2026 1.2026 Frc consts -- 1.3184 1.3184 1.3184 IR Inten -- 21.0400 21.0400 21.0400 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.03 0.04 3 1 -0.12 -0.24 -0.09 -0.11 -0.25 -0.11 -0.09 -0.23 -0.11 4 1 -0.12 -0.09 -0.24 -0.10 -0.12 -0.26 -0.10 -0.10 -0.23 5 1 -0.24 -0.11 -0.11 -0.26 -0.12 -0.10 -0.23 -0.09 -0.11 6 6 0.04 0.04 -0.04 0.04 0.04 -0.04 -0.04 -0.04 0.04 7 1 -0.12 -0.24 0.09 -0.10 -0.23 0.10 0.10 0.26 -0.12 8 1 -0.12 -0.09 0.24 -0.09 -0.11 0.24 0.11 0.11 -0.25 9 1 -0.24 -0.11 0.11 -0.24 -0.11 0.09 0.26 0.10 -0.12 10 6 0.04 -0.04 -0.04 -0.04 0.04 0.04 -0.03 0.03 0.04 11 1 -0.24 0.11 0.11 0.25 -0.12 -0.10 0.23 -0.09 -0.11 12 1 -0.12 0.25 0.09 0.11 -0.25 -0.11 0.09 -0.23 -0.11 13 1 -0.12 0.09 0.25 0.10 -0.12 -0.25 0.10 -0.10 -0.23 14 6 0.04 -0.04 0.04 -0.03 0.04 -0.03 0.04 -0.04 0.04 15 1 -0.24 0.11 -0.11 0.23 -0.11 0.09 -0.26 0.10 -0.12 16 1 -0.12 0.25 -0.09 0.10 -0.23 0.10 -0.10 0.26 -0.12 17 1 -0.12 0.09 -0.25 0.09 -0.11 0.23 -0.11 0.11 -0.25 25 26 27 A1 T1 T1 Frequencies -- 1386.1196 1456.6542 1456.6542 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3423 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 0.00 0.02 -0.02 0.02 -0.02 0.00 3 1 0.11 0.24 0.11 -0.07 0.14 0.18 -0.18 -0.14 0.07 4 1 0.11 0.11 0.24 0.07 -0.18 -0.14 -0.26 0.26 0.00 5 1 0.24 0.11 0.11 0.00 -0.25 0.25 0.14 0.19 -0.08 6 6 0.04 0.04 -0.04 0.00 0.02 0.02 -0.02 0.02 0.00 7 1 -0.11 -0.24 0.11 -0.07 0.14 -0.18 0.18 0.14 0.07 8 1 -0.11 -0.11 0.24 0.08 -0.19 0.14 0.25 -0.25 0.00 9 1 -0.24 -0.11 0.11 0.00 -0.26 -0.26 -0.14 -0.18 -0.07 10 6 -0.04 0.04 0.04 0.00 -0.02 0.02 -0.02 -0.02 0.00 11 1 0.24 -0.11 -0.11 0.00 0.26 -0.26 -0.14 0.18 -0.07 12 1 0.11 -0.24 -0.11 -0.07 -0.14 -0.18 0.18 -0.14 0.08 13 1 0.11 -0.11 -0.24 0.08 0.18 0.14 0.26 0.25 0.00 14 6 0.04 -0.04 0.04 0.00 -0.02 -0.02 0.02 0.02 0.00 15 1 -0.24 0.11 -0.11 0.00 0.25 0.26 0.14 -0.19 -0.08 16 1 -0.11 0.24 -0.11 -0.08 -0.14 0.19 -0.18 0.14 0.07 17 1 -0.11 0.11 -0.24 0.07 0.18 -0.14 -0.26 -0.26 0.00 28 29 30 T1 E E Frequencies -- 1456.6542 1463.6060 1463.6060 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 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 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 3 1 -0.26 0.00 0.26 0.25 -0.01 -0.26 -0.08 -0.17 -0.06 4 1 -0.18 0.07 -0.14 0.18 -0.06 0.15 -0.19 0.26 0.08 5 1 0.14 -0.08 0.18 -0.14 0.08 -0.19 0.09 0.25 -0.18 6 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 0.02 0.01 7 1 -0.26 0.00 -0.26 -0.25 0.01 -0.26 0.08 0.17 -0.06 8 1 -0.18 0.07 0.14 -0.18 0.06 0.15 0.19 -0.26 0.08 9 1 0.14 -0.07 -0.18 0.14 -0.08 -0.19 -0.09 -0.25 -0.18 10 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 11 1 -0.14 -0.07 0.18 -0.14 -0.08 0.19 0.09 -0.25 0.18 12 1 0.25 0.00 0.25 0.25 0.01 0.26 -0.08 0.17 0.06 13 1 0.18 0.07 -0.14 0.18 0.06 -0.15 -0.19 -0.26 -0.08 14 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 15 1 -0.14 -0.07 -0.18 0.14 0.08 0.19 -0.09 0.25 0.18 16 1 0.26 0.00 -0.25 -0.25 -0.01 0.26 0.08 -0.17 0.06 17 1 0.18 0.08 0.14 -0.18 -0.06 -0.15 0.19 0.26 -0.08 31 32 33 T2 T2 T2 Frequencies -- 1481.8919 1481.8919 1481.8919 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4217 25.4217 25.4217 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.01 3 1 -0.26 0.04 0.29 -0.18 -0.10 0.10 -0.06 -0.18 -0.09 4 1 -0.15 0.00 -0.19 -0.22 0.20 -0.01 -0.18 0.25 0.08 5 1 0.13 -0.15 0.25 0.15 0.13 -0.01 0.07 0.25 -0.20 6 6 -0.01 -0.02 -0.01 0.02 -0.01 0.02 0.01 -0.02 -0.01 7 1 0.10 -0.10 0.18 -0.30 -0.05 -0.25 -0.07 -0.18 0.07 8 1 -0.01 0.14 -0.15 -0.26 0.16 0.13 -0.18 0.24 -0.07 9 1 -0.01 0.21 0.22 0.20 0.02 -0.15 0.07 0.24 0.18 10 6 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.01 -0.02 0.01 11 1 -0.02 -0.19 0.21 0.20 -0.01 -0.15 -0.08 0.26 -0.19 12 1 0.10 0.09 0.18 -0.29 0.05 -0.26 0.07 -0.19 -0.08 13 1 0.00 -0.12 -0.15 -0.26 -0.15 0.13 0.19 0.26 0.08 14 6 0.02 -0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 15 1 0.13 0.16 0.27 0.15 -0.13 0.00 -0.08 0.24 0.18 16 1 -0.25 -0.06 0.30 -0.18 0.09 0.10 0.09 -0.18 0.06 17 1 -0.14 0.02 -0.20 -0.21 -0.20 -0.02 0.19 0.25 -0.07 34 35 36 T2 T2 T2 Frequencies -- 3064.4035 3064.4035 3064.4035 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7150 5.7150 5.7150 IR Inten -- 4.8386 4.8386 4.8386 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 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 3 1 0.18 -0.18 0.18 -0.14 0.14 -0.14 -0.18 0.18 -0.18 4 1 0.18 0.18 -0.19 -0.14 -0.14 0.14 -0.17 -0.17 0.18 5 1 -0.18 0.18 0.18 0.15 -0.14 -0.14 0.18 -0.17 -0.17 6 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.02 7 1 -0.15 0.15 0.15 -0.14 0.14 0.14 -0.20 0.21 0.20 8 1 -0.15 -0.15 -0.16 -0.14 -0.14 -0.14 -0.20 -0.20 -0.20 9 1 0.15 -0.15 0.15 0.15 -0.14 0.14 0.20 -0.20 0.20 10 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.01 0.01 11 1 0.18 0.17 0.17 0.19 0.19 0.19 -0.13 -0.13 -0.13 12 1 -0.17 -0.18 0.17 -0.19 -0.19 0.19 0.13 0.13 -0.13 13 1 -0.18 0.18 -0.18 -0.19 0.19 -0.19 0.13 -0.13 0.13 14 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.01 -0.01 15 1 -0.16 -0.15 0.15 0.19 0.19 -0.19 -0.15 -0.15 0.15 16 1 0.15 0.16 0.15 -0.19 -0.19 -0.19 0.15 0.16 0.15 17 1 0.16 -0.16 -0.16 -0.19 0.18 0.19 0.15 -0.15 -0.15 37 38 39 A1 E E Frequencies -- 3066.1105 3158.6926 3158.6926 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7228 6.5011 6.5011 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 -0.04 0.01 0.03 -0.01 0.04 -0.03 3 1 0.17 -0.17 0.17 0.07 -0.07 0.08 0.23 -0.22 0.22 4 1 0.17 0.17 -0.17 0.15 0.16 -0.15 -0.18 -0.17 0.17 5 1 -0.17 0.17 0.17 0.23 -0.23 -0.23 0.05 -0.04 -0.05 6 6 0.01 0.01 -0.01 0.04 -0.01 0.03 0.01 -0.04 -0.03 7 1 -0.17 0.17 0.17 -0.07 0.07 0.08 -0.23 0.22 0.22 8 1 -0.17 -0.17 -0.17 -0.15 -0.16 -0.15 0.18 0.17 0.17 9 1 0.17 -0.17 0.17 -0.23 0.23 -0.23 -0.05 0.04 -0.05 10 6 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.01 -0.04 0.03 11 1 -0.17 -0.17 -0.17 0.23 0.23 0.23 0.05 0.04 0.05 12 1 0.17 0.17 -0.17 0.07 0.07 -0.08 0.23 0.22 -0.22 13 1 0.17 -0.17 0.17 0.15 -0.16 0.15 -0.18 0.17 -0.17 14 6 0.01 -0.01 0.01 0.04 0.01 -0.03 0.01 0.04 0.03 15 1 0.17 0.17 -0.17 -0.23 -0.23 0.23 -0.05 -0.04 0.05 16 1 -0.17 -0.17 -0.17 -0.07 -0.07 -0.08 -0.23 -0.22 -0.22 17 1 -0.17 0.17 0.17 -0.15 0.16 0.15 0.18 -0.17 -0.17 40 41 42 T1 T1 T1 Frequencies -- 3159.2263 3159.2263 3159.2263 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4912 6.4912 6.4912 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 -0.03 0.03 0.03 -0.03 0.00 0.03 0.00 -0.03 3 1 -0.21 0.20 -0.20 -0.20 0.20 -0.21 0.01 0.00 0.00 4 1 0.21 0.20 -0.20 0.00 -0.01 0.00 -0.20 -0.21 0.20 5 1 0.00 0.00 0.01 -0.20 0.20 0.21 -0.20 0.21 0.20 6 6 0.00 -0.03 -0.03 -0.03 0.03 0.00 0.03 0.00 0.03 7 1 -0.21 0.20 0.20 0.20 -0.20 -0.21 0.01 0.00 0.01 8 1 0.21 0.20 0.20 -0.01 0.00 0.00 -0.20 -0.21 -0.20 9 1 0.00 -0.01 -0.01 0.20 -0.20 0.21 -0.20 0.21 -0.20 10 6 0.00 0.03 -0.03 -0.03 -0.03 0.00 -0.03 0.00 -0.03 11 1 0.00 0.01 0.00 0.20 0.20 0.21 0.20 0.21 0.20 12 1 -0.21 -0.20 0.20 0.20 0.20 -0.21 -0.01 0.00 -0.01 13 1 0.21 -0.20 0.20 -0.01 -0.01 0.00 0.20 -0.21 0.20 14 6 0.00 0.03 0.03 0.03 0.03 0.00 -0.03 0.00 0.03 15 1 0.00 0.01 0.01 -0.20 -0.20 0.21 0.20 0.21 -0.20 16 1 -0.21 -0.20 -0.20 -0.20 -0.20 -0.21 0.00 0.00 0.01 17 1 0.21 -0.20 -0.20 0.01 0.01 0.00 0.20 -0.21 -0.20 43 44 45 T2 T2 T2 Frequencies -- 3160.8788 3160.8788 3160.8788 Red. masses -- 1.1048 1.1048 1.1048 Frc consts -- 6.5033 6.5033 6.5033 IR Inten -- 3.7314 3.7314 3.7314 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 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.02 3 1 -0.13 0.12 -0.12 -0.11 0.11 -0.12 0.24 -0.23 0.24 4 1 0.23 0.23 -0.23 -0.12 -0.13 0.12 -0.12 -0.11 0.11 5 1 0.12 -0.12 -0.11 -0.23 0.23 0.23 0.12 -0.12 -0.13 6 6 0.02 0.02 0.04 0.04 -0.02 0.02 -0.02 0.04 0.02 7 1 0.12 -0.12 -0.11 -0.11 0.11 0.12 0.24 -0.23 -0.24 8 1 -0.23 -0.23 -0.23 -0.12 -0.13 -0.12 -0.12 -0.11 -0.11 9 1 -0.12 0.13 -0.12 -0.23 0.23 -0.23 0.12 -0.12 0.13 10 6 0.02 -0.02 0.04 0.04 0.02 0.02 0.02 0.04 -0.02 11 1 -0.12 -0.13 -0.12 -0.23 -0.24 -0.24 -0.11 -0.11 -0.12 12 1 0.13 0.12 -0.12 -0.12 -0.12 0.13 -0.23 -0.23 0.23 13 1 -0.23 0.23 -0.23 -0.11 0.12 -0.11 0.13 -0.12 0.12 14 6 -0.02 0.02 0.04 0.04 0.02 -0.02 0.02 0.04 0.02 15 1 0.12 0.13 -0.12 -0.23 -0.24 0.24 -0.11 -0.11 0.12 16 1 -0.12 -0.12 -0.12 -0.12 -0.12 -0.13 -0.23 -0.23 -0.23 17 1 0.23 -0.23 -0.23 -0.11 0.12 0.11 0.13 -0.12 -0.12 ------------------- - 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 -- 545.37391 545.37391 545.37391 X 0.21236 0.97719 0.00000 Y 0.97719 -0.21236 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15882 0.15882 Rotational constants (GHZ): 3.30918 3.30918 3.30918 Zero-point vibrational energy 402134.5 (Joules/Mol) 96.11245 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.45 306.39 306.39 306.39 326.42 (Kelvin) 326.42 388.49 388.49 388.49 883.47 1093.71 1093.71 1093.71 1195.36 1195.36 1195.36 1406.35 1406.35 1458.38 1458.38 1458.38 1962.59 1962.59 1962.59 1994.31 2095.80 2095.80 2095.80 2105.80 2105.80 2132.11 2132.11 2132.11 4408.99 4408.99 4408.99 4411.44 4544.65 4544.65 4545.42 4545.42 4545.42 4547.79 4547.79 4547.79 Zero-point correction= 0.153165 (Hartree/Particle) Thermal correction to Energy= 0.161514 Thermal correction to Enthalpy= 0.162459 Thermal correction to Gibbs Free Energy= 0.124282 Sum of electronic and zero-point Energies= -500.674009 Sum of electronic and thermal Energies= -500.665659 Sum of electronic and thermal Enthalpies= -500.664715 Sum of electronic and thermal Free Energies= -500.702892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.352 30.063 80.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.574 24.102 19.262 Vibration 1 0.633 1.856 2.248 Vibration 2 0.644 1.821 2.018 Vibration 3 0.644 1.821 2.018 Vibration 4 0.644 1.821 2.018 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.682968D-57 -57.165600 -131.628658 Total V=0 0.192856D+14 13.285234 30.590382 Vib (Bot) 0.166415D-68 -68.778808 -158.369058 Vib (Bot) 1 0.106551D+01 0.027559 0.063457 Vib (Bot) 2 0.931569D+00 -0.030785 -0.070885 Vib (Bot) 3 0.931569D+00 -0.030785 -0.070885 Vib (Bot) 4 0.931569D+00 -0.030785 -0.070885 Vib (Bot) 5 0.869332D+00 -0.060814 -0.140030 Vib (Bot) 6 0.869332D+00 -0.060814 -0.140030 Vib (Bot) 7 0.715739D+00 -0.145245 -0.334440 Vib (Bot) 8 0.715739D+00 -0.145245 -0.334440 Vib (Bot) 9 0.715739D+00 -0.145245 -0.334440 Vib (Bot) 10 0.239658D+00 -0.620407 -1.428541 Vib (V=0) 0.469922D+02 1.672026 3.849981 Vib (V=0) 1 0.167700D+01 0.224532 0.517004 Vib (V=0) 2 0.155727D+01 0.192364 0.442935 Vib (V=0) 3 0.155727D+01 0.192364 0.442935 Vib (V=0) 4 0.155727D+01 0.192364 0.442935 Vib (V=0) 5 0.150286D+01 0.176920 0.407373 Vib (V=0) 6 0.150286D+01 0.176920 0.407373 Vib (V=0) 7 0.137309D+01 0.137698 0.317062 Vib (V=0) 8 0.137309D+01 0.137698 0.317062 Vib (V=0) 9 0.137309D+01 0.137698 0.317062 Vib (V=0) 10 0.105447D+01 0.023034 0.053038 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120145D+05 4.079707 9.393872 ***** 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 -0.000000630 -0.000000630 -0.000000630 3 1 -0.000000054 -0.000000064 -0.000000054 4 1 -0.000000054 -0.000000054 -0.000000064 5 1 -0.000000064 -0.000000054 -0.000000054 6 6 0.000000630 0.000000630 -0.000000630 7 1 0.000000054 0.000000064 -0.000000054 8 1 0.000000054 0.000000054 -0.000000064 9 1 0.000000064 0.000000054 -0.000000054 10 6 -0.000000630 0.000000630 0.000000630 11 1 -0.000000064 0.000000054 0.000000054 12 1 -0.000000054 0.000000064 0.000000054 13 1 -0.000000054 0.000000054 0.000000064 14 6 0.000000630 -0.000000630 0.000000630 15 1 0.000000064 -0.000000054 0.000000054 16 1 0.000000054 -0.000000064 0.000000054 17 1 0.000000054 -0.000000054 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000630 RMS 0.000000309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001387 RMS 0.000000311 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 --- 0.00170 0.00210 0.00210 0.00210 0.03006 Eigenvalues --- 0.03006 0.03006 0.03908 0.03908 0.03908 Eigenvalues --- 0.04015 0.04015 0.04409 0.04409 0.04409 Eigenvalues --- 0.07577 0.07577 0.11546 0.11546 0.11546 Eigenvalues --- 0.11744 0.11877 0.11877 0.11877 0.14155 Eigenvalues --- 0.14155 0.14155 0.15871 0.15871 0.22627 Eigenvalues --- 0.22627 0.22627 0.23010 0.34537 0.34537 Eigenvalues --- 0.34554 0.34554 0.34554 0.34616 0.34616 Eigenvalues --- 0.34616 0.34993 0.34993 0.34993 0.35011 Angle between quadratic step and forces= 10.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43274 0.00000 0.00000 -0.00001 -0.00001 3.43274 R2 3.43274 0.00000 0.00000 -0.00001 -0.00001 3.43274 R3 3.43274 0.00000 0.00000 -0.00001 -0.00001 3.43274 R4 3.43274 0.00000 0.00000 -0.00001 -0.00001 3.43274 R5 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R6 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R7 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R8 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R9 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R10 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R11 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R12 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R13 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R14 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R15 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 R16 2.06598 0.00000 0.00000 0.00000 0.00000 2.06598 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 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A8 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A9 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A10 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A11 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A12 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A13 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A14 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A15 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A16 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A17 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A18 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A19 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A20 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A21 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A22 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A23 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A24 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A25 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A26 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A27 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A28 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A29 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A30 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.793899D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8165 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8165 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8165 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8165 -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) 109.8725 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8725 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.8725 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.067 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.067 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.067 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.8725 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8725 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8725 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.067 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.067 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.067 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.8725 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8725 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.8725 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.067 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.067 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.067 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.8725 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.8725 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.8725 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.067 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.067 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.067 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-039|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HS5017|14-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||PTdcomplex frequency and MOs||1,1|P,0.,0.,0.|C ,1.0487734212,1.0487734212,1.0487734212|H,1.6830839426,0.4238405806,1. 6830839426|H,1.6830839426,1.6830839426,0.4238405806|H,0.4238405806,1.6 830839426,1.6830839426|C,-1.0487734212,-1.0487734212,1.0487734212|H,-1 .6830839426,-0.4238405806,1.6830839426|H,-1.6830839426,-1.6830839426,0 .4238405806|H,-0.4238405806,-1.6830839426,1.6830839426|C,1.0487734212, -1.0487734212,-1.0487734212|H,0.4238405806,-1.6830839426,-1.6830839426 |H,1.6830839426,-0.4238405806,-1.6830839426|H,1.6830839426,-1.68308394 26,-0.4238405806|C,-1.0487734212,1.0487734212,-1.0487734212|H,-0.42384 05806,1.6830839426,-1.6830839426|H,-1.6830839426,0.4238405806,-1.68308 39426|H,-1.6830839426,1.6830839426,-0.4238405806||Version=EM64W-G09Rev D.01|State=1-A1|HF=-500.8271736|RMSD=1.671e-009|RMSF=3.092e-007|ZeroPo int=0.1531649|Thermal=0.1615144|Dipole=0.,0.,0.|DipoleDeriv=1.2534467, 0.,0.,0.,1.2534467,0.,0.,0.,1.2534467,-0.2693853,0.0057916,0.0057916,0 .0057916,-0.2693853,0.0057916,0.0057916,0.0057916,-0.2693853,0.0776278 ,0.0302729,-0.040113,-0.0019383,0.0507681,-0.0019383,-0.040113,0.03027 29,0.0776278,0.0776278,-0.040113,0.0302729,-0.040113,0.0776278,0.03027 29,-0.0019383,-0.0019383,0.0507681,0.0507681,-0.0019383,-0.0019383,0.0 302729,0.0776278,-0.040113,0.0302729,-0.040113,0.0776278,-0.2693853,0. 0057916,-0.0057916,0.0057916,-0.2693853,-0.0057916,-0.0057916,-0.00579 16,-0.2693853,0.0776278,0.0302729,0.040113,-0.0019383,0.0507681,0.0019 383,0.040113,-0.0302729,0.0776278,0.0776278,-0.040113,-0.0302729,-0.04 0113,0.0776278,-0.0302729,0.0019383,0.0019383,0.0507681,0.0507681,-0.0 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:37:57 2019.