Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3764. 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 12-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\P(CH3)4+\YY_P(CH3)4+_opt_631 g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.82 H -0.87365 -0.5044 2.17667 H 0.87365 -0.5044 2.17667 H 0. 1.0088 2.17667 C 0. -1.71591 -0.60667 H -0.87365 -2.22031 -0.25 H 0. -1.71591 -1.67666 H 0.87365 -2.22031 -0.25 C -1.48602 0.85796 -0.60667 H -1.48602 1.86676 -0.25 H -1.48602 0.85796 -1.67666 H -2.35967 0.35355 -0.25 C 1.48602 0.85796 -0.60667 H 2.35967 0.35355 -0.25 H 1.48602 0.85796 -1.67666 H 1.48602 1.86676 -0.25 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 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) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.820000 3 1 0 -0.873650 -0.504402 2.176666 4 1 0 0.873650 -0.504402 2.176666 5 1 0 0.000000 1.008804 2.176666 6 6 0 0.000000 -1.715913 -0.606667 7 1 0 -0.873650 -2.220315 -0.250001 8 1 0 0.000000 -1.715913 -1.676665 9 1 0 0.873650 -2.220315 -0.250001 10 6 0 -1.486024 0.857956 -0.606667 11 1 0 -1.486024 1.866760 -0.250001 12 1 0 -1.486024 0.857956 -1.676665 13 1 0 -2.359674 0.353554 -0.250001 14 6 0 1.486024 0.857956 -0.606667 15 1 0 2.359674 0.353554 -0.250001 16 1 0 1.486024 0.857956 -1.676665 17 1 0 1.486024 1.866760 -0.250001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399075 1.069998 0.000000 4 H 2.399075 1.069998 1.747300 0.000000 5 H 2.399075 1.069998 1.747300 1.747300 0.000000 6 C 1.820000 2.972048 3.158792 3.158792 3.895000 7 H 2.399075 3.158792 2.972048 3.447626 4.132697 8 H 2.399075 3.895000 4.132697 4.132697 4.719348 9 H 2.399075 3.158792 3.447626 2.972048 4.132697 10 C 1.820000 2.972048 3.158792 3.895000 3.158792 11 H 2.399075 3.158792 3.447626 4.132697 2.972048 12 H 2.399075 3.895000 4.132697 4.719348 4.132697 13 H 2.399075 3.158792 2.972048 4.132697 3.447626 14 C 1.820000 2.972048 3.895000 3.158792 3.158792 15 H 2.399075 3.158792 4.132697 2.972048 3.447626 16 H 2.399075 3.895000 4.719348 4.132697 4.132697 17 H 2.399075 3.158792 4.132697 3.447626 2.972048 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.972048 3.158792 3.158792 3.895000 0.000000 11 H 3.895000 4.132697 4.132697 4.719348 1.069998 12 H 3.158792 3.447626 2.972048 4.132697 1.069998 13 H 3.158792 2.972048 3.447626 4.132697 1.069998 14 C 2.972048 3.895000 3.158792 3.158792 2.972048 15 H 3.158792 4.132697 3.447626 2.972048 3.895000 16 H 3.158792 4.132697 2.972048 3.447626 3.158792 17 H 3.895000 4.719348 4.132697 4.132697 3.158792 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 H 1.747300 1.747300 0.000000 14 C 3.158792 3.158792 3.895000 0.000000 15 H 4.132697 4.132697 4.719348 1.069998 0.000000 16 H 3.447626 2.972048 4.132697 1.069998 1.747300 17 H 2.972048 3.447626 4.132697 1.069998 1.747300 16 17 16 H 0.000000 17 H 1.747300 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.050778 1.050778 1.050778 3 1 0 0.433014 1.668541 1.668541 4 1 0 1.668541 0.433014 1.668541 5 1 0 1.668541 1.668541 0.433014 6 6 0 -1.050778 -1.050778 1.050778 7 1 0 -1.668541 -0.433014 1.668541 8 1 0 -1.668541 -1.668541 0.433014 9 1 0 -0.433014 -1.668541 1.668541 10 6 0 -1.050778 1.050778 -1.050778 11 1 0 -0.433014 1.668541 -1.668541 12 1 0 -1.668541 0.433014 -1.668541 13 1 0 -1.668541 1.668541 -0.433014 14 6 0 1.050778 -1.050778 -1.050778 15 1 0 1.668541 -1.668541 -0.433014 16 1 0 0.433014 -1.668541 -1.668541 17 1 0 1.668541 -0.433014 -1.668541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161004 3.3161004 3.3161004 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7075865637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.47D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.822767936 A.U. after 12 cycles NFock= 12 Conv=0.11D-09 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34213 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99535 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10833 -0.10833 -0.10833 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03509 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19818 0.19818 0.19818 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30158 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47428 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56946 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23404 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75463 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90161 1.90161 Alpha virt. eigenvalues -- 1.90161 1.96714 1.96714 1.96714 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49599 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69947 2.69947 2.69947 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03095 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28714 Alpha virt. eigenvalues -- 3.28714 3.29304 3.29304 3.29304 3.35081 Alpha virt. eigenvalues -- 4.26289 4.27593 4.27593 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.173236 0.345997 -0.022392 -0.022392 -0.022392 0.345997 2 C 0.345997 5.118029 0.381922 0.381922 0.381922 -0.031710 3 H -0.022392 0.381922 0.480436 -0.016513 -0.016513 -0.001807 4 H -0.022392 0.381922 -0.016513 0.480436 -0.016513 -0.001807 5 H -0.022392 0.381922 -0.016513 -0.016513 0.480436 0.001703 6 C 0.345997 -0.031710 -0.001807 -0.001807 0.001703 5.118029 7 H -0.022392 -0.001807 0.000799 -0.000152 0.000006 0.381922 8 H -0.022392 0.001703 0.000006 0.000006 -0.000031 0.381922 9 H -0.022392 -0.001807 -0.000152 0.000799 0.000006 0.381922 10 C 0.345997 -0.031710 -0.001807 0.001703 -0.001807 -0.031710 11 H -0.022392 -0.001807 -0.000152 0.000006 0.000799 0.001703 12 H -0.022392 0.001703 0.000006 -0.000031 0.000006 -0.001807 13 H -0.022392 -0.001807 0.000799 0.000006 -0.000152 -0.001807 14 C 0.345997 -0.031710 0.001703 -0.001807 -0.001807 -0.031710 15 H -0.022392 -0.001807 0.000006 0.000799 -0.000152 -0.001807 16 H -0.022392 0.001703 -0.000031 0.000006 0.000006 -0.001807 17 H -0.022392 -0.001807 0.000006 -0.000152 0.000799 0.001703 7 8 9 10 11 12 1 P -0.022392 -0.022392 -0.022392 0.345997 -0.022392 -0.022392 2 C -0.001807 0.001703 -0.001807 -0.031710 -0.001807 0.001703 3 H 0.000799 0.000006 -0.000152 -0.001807 -0.000152 0.000006 4 H -0.000152 0.000006 0.000799 0.001703 0.000006 -0.000031 5 H 0.000006 -0.000031 0.000006 -0.001807 0.000799 0.000006 6 C 0.381922 0.381922 0.381922 -0.031710 0.001703 -0.001807 7 H 0.480436 -0.016513 -0.016513 -0.001807 0.000006 -0.000152 8 H -0.016513 0.480436 -0.016513 -0.001807 0.000006 0.000799 9 H -0.016513 -0.016513 0.480436 0.001703 -0.000031 0.000006 10 C -0.001807 -0.001807 0.001703 5.118029 0.381922 0.381922 11 H 0.000006 0.000006 -0.000031 0.381922 0.480436 -0.016513 12 H -0.000152 0.000799 0.000006 0.381922 -0.016513 0.480436 13 H 0.000799 -0.000152 0.000006 0.381922 -0.016513 -0.016513 14 C 0.001703 -0.001807 -0.001807 -0.031710 -0.001807 -0.001807 15 H 0.000006 -0.000152 0.000799 0.001703 0.000006 0.000006 16 H 0.000006 0.000799 -0.000152 -0.001807 -0.000152 0.000799 17 H -0.000031 0.000006 0.000006 -0.001807 0.000799 -0.000152 13 14 15 16 17 1 P -0.022392 0.345997 -0.022392 -0.022392 -0.022392 2 C -0.001807 -0.031710 -0.001807 0.001703 -0.001807 3 H 0.000799 0.001703 0.000006 -0.000031 0.000006 4 H 0.000006 -0.001807 0.000799 0.000006 -0.000152 5 H -0.000152 -0.001807 -0.000152 0.000006 0.000799 6 C -0.001807 -0.031710 -0.001807 -0.001807 0.001703 7 H 0.000799 0.001703 0.000006 0.000006 -0.000031 8 H -0.000152 -0.001807 -0.000152 0.000799 0.000006 9 H 0.000006 -0.001807 0.000799 -0.000152 0.000006 10 C 0.381922 -0.031710 0.001703 -0.001807 -0.001807 11 H -0.016513 -0.001807 0.000006 -0.000152 0.000799 12 H -0.016513 -0.001807 0.000006 0.000799 -0.000152 13 H 0.480436 0.001703 -0.000031 0.000006 0.000006 14 C 0.001703 5.118029 0.381922 0.381922 0.381922 15 H -0.000031 0.381922 0.480436 -0.016513 -0.016513 16 H 0.000006 0.381922 -0.016513 0.480436 -0.016513 17 H 0.000006 0.381922 -0.016513 -0.016513 0.480436 Mulliken charges: 1 1 P 0.711477 2 C -0.508926 3 H 0.193686 4 H 0.193686 5 H 0.193686 6 C -0.508926 7 H 0.193686 8 H 0.193686 9 H 0.193686 10 C -0.508926 11 H 0.193686 12 H 0.193686 13 H 0.193686 14 C -0.508926 15 H 0.193686 16 H 0.193686 17 H 0.193686 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711477 2 C 0.072131 6 C 0.072131 10 C 0.072131 14 C 0.072131 Electronic spatial extent (au): = 600.2135 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2409 YY= -31.2409 ZZ= -31.2409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 2.0675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5871 YYYY= -244.5871 ZZZZ= -244.5871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0322 XXZZ= -74.0322 YYZZ= -74.0322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637075865637D+02 E-N=-1.695834109924D+03 KE= 4.982226222904D+02 Symmetry A KE= 2.854300234213D+02 Symmetry B1 KE= 7.093086628971D+01 Symmetry B2 KE= 7.093086628971D+01 Symmetry B3 KE= 7.093086628971D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.018247656 3 1 -0.013106289 -0.007566919 0.005983128 4 1 0.013106289 -0.007566919 0.005983128 5 1 0.000000000 0.015133839 0.005983128 6 6 0.000000000 0.017204055 0.006082552 7 1 -0.013106289 -0.008163254 0.005139784 8 1 0.000000000 -0.000596334 -0.016262696 9 1 0.013106289 -0.008163254 0.005139784 10 6 0.014899149 -0.008602028 0.006082552 11 1 -0.000516441 0.015432006 0.005139784 12 1 -0.000516441 0.000298167 -0.016262696 13 1 -0.013622729 -0.007268752 0.005139784 14 6 -0.014899149 -0.008602028 0.006082552 15 1 0.013622729 -0.007268752 0.005139784 16 1 0.000516441 0.000298167 -0.016262696 17 1 0.000516441 0.015432006 0.005139784 ------------------------------------------------------------------- Cartesian Forces: Max 0.018247656 RMS 0.009403669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016262696 RMS 0.006230122 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.38984614D-03 EMin= 8.99689933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636295 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R2 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R3 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43813 R5 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R6 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R7 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R8 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R9 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R10 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R11 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R12 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R13 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R14 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R15 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 R16 2.02200 0.01626 0.00000 0.04272 0.04272 2.06472 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A8 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A9 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A10 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A11 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A12 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A13 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A14 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A15 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A16 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A17 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A18 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A19 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A20 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A21 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A22 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A23 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A24 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A25 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A26 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A27 1.91063 0.00060 0.00000 0.00358 0.00357 1.91421 A28 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A29 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 A30 1.91063 -0.00060 0.00000 -0.00358 -0.00359 1.90705 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.016263 0.000015 NO RMS Force 0.006230 0.000010 NO Maximum Displacement 0.042315 0.000060 NO RMS Displacement 0.016366 0.000040 NO Predicted change in Energy=-4.288101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.819380 3 1 0 -0.890974 -0.514404 2.187260 4 1 0 0.890974 -0.514404 2.187260 5 1 0 0.000000 1.028809 2.187260 6 6 0 0.000000 -1.715328 -0.606460 7 1 0 -0.890974 -2.233637 -0.244102 8 1 0 0.000000 -1.719232 -1.699057 9 1 0 0.890974 -2.233637 -0.244102 10 6 0 -1.485517 0.857664 -0.606460 11 1 0 -1.488899 1.888425 -0.244102 12 1 0 -1.488899 0.859616 -1.699057 13 1 0 -2.379873 0.345212 -0.244102 14 6 0 1.485517 0.857664 -0.606460 15 1 0 2.379873 0.345212 -0.244102 16 1 0 1.488899 0.859616 -1.699057 17 1 0 1.488899 1.888425 -0.244102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819380 0.000000 3 H 2.417138 1.092604 0.000000 4 H 2.417138 1.092604 1.781949 0.000000 5 H 2.417138 1.092604 1.781949 1.781949 0.000000 6 C 1.819380 2.971035 3.168742 3.168742 3.916013 7 H 2.417138 3.168742 2.977798 3.470248 4.165202 8 H 2.417138 3.916013 4.165202 4.165202 4.759747 9 H 2.417138 3.168742 3.470248 2.977798 4.165202 10 C 1.819380 2.971035 3.168742 3.916013 3.168742 11 H 2.417138 3.168742 3.470248 4.165202 2.977798 12 H 2.417138 3.916013 4.165202 4.759747 4.165202 13 H 2.417138 3.168742 2.977798 4.165202 3.470248 14 C 1.819380 2.971035 3.916013 3.168742 3.168742 15 H 2.417138 3.168742 4.165202 2.977798 3.470248 16 H 2.417138 3.916013 4.759747 4.165202 4.165202 17 H 2.417138 3.168742 4.165202 3.470248 2.977798 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.092604 1.781949 0.000000 9 H 1.092604 1.781949 1.781949 0.000000 10 C 2.971035 3.168742 3.168742 3.916013 0.000000 11 H 3.916013 4.165202 4.165202 4.759747 1.092604 12 H 3.168742 3.470248 2.977798 4.165202 1.092604 13 H 3.168742 2.977798 3.470248 4.165202 1.092604 14 C 2.971035 3.916013 3.168742 3.168742 2.971035 15 H 3.168742 4.165202 3.470248 2.977798 3.916013 16 H 3.168742 4.165202 2.977798 3.470248 3.168742 17 H 3.916013 4.759747 4.165202 4.165202 3.168742 11 12 13 14 15 11 H 0.000000 12 H 1.781949 0.000000 13 H 1.781949 1.781949 0.000000 14 C 3.168742 3.168742 3.916013 0.000000 15 H 4.165202 4.165202 4.759747 1.092604 0.000000 16 H 3.470248 2.977798 4.165202 1.092604 1.781949 17 H 2.977798 3.470248 4.165202 1.092604 1.781949 16 17 16 H 0.000000 17 H 1.781949 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.050419 1.050419 1.050419 3 1 0 0.422796 1.682825 1.682825 4 1 0 1.682825 0.422796 1.682825 5 1 0 1.682825 1.682825 0.422796 6 6 0 -1.050419 -1.050419 1.050419 7 1 0 -1.682825 -0.422796 1.682825 8 1 0 -1.682825 -1.682825 0.422796 9 1 0 -0.422796 -1.682825 1.682825 10 6 0 -1.050419 1.050419 -1.050419 11 1 0 -0.422796 1.682825 -1.682825 12 1 0 -1.682825 0.422796 -1.682825 13 1 0 -1.682825 1.682825 -0.422796 14 6 0 1.050419 -1.050419 -1.050419 15 1 0 1.682825 -1.682825 -0.422796 16 1 0 0.422796 -1.682825 -1.682825 17 1 0 1.682825 -0.422796 -1.682825 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3024674 3.3024674 3.3024674 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 262.4782476302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.45D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\P(CH3)4+\YY_P(CH3)4+_opt_631g_dp.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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826992151 A.U. after 10 cycles NFock= 10 Conv=0.41D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.002505209 3 1 -0.000152240 -0.000087896 0.000577377 4 1 0.000152240 -0.000087896 0.000577377 5 1 0.000000000 0.000175791 0.000577377 6 6 0.000000000 0.002361934 0.000835070 7 1 -0.000152240 -0.000573655 -0.000109590 8 1 0.000000000 -0.000485760 -0.000358197 9 1 0.000152240 -0.000573655 -0.000109590 10 6 0.002045495 -0.001180967 0.000835070 11 1 -0.000420680 0.000418671 -0.000109590 12 1 -0.000420680 0.000242880 -0.000358197 13 1 -0.000572920 0.000154984 -0.000109590 14 6 -0.002045495 -0.001180967 0.000835070 15 1 0.000572920 0.000154984 -0.000109590 16 1 0.000420680 0.000242880 -0.000358197 17 1 0.000420680 0.000418671 -0.000109590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505209 RMS 0.000760231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773077 RMS 0.000347531 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4711D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37616 RFO step: Lambda=-4.75065803D-05 EMin= 8.99689933D-03 Quartic linear search produced a step of 0.03026. Iteration 1 RMS(Cart)= 0.00155327 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R2 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R3 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R4 3.43813 -0.00077 -0.00004 -0.00321 -0.00325 3.43488 R5 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R6 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R7 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R8 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R9 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R10 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R11 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R12 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R13 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R14 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R15 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 R16 2.06472 0.00036 0.00129 -0.00001 0.00128 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A8 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A9 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A10 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A11 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A12 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A13 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A14 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A15 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A16 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A17 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A18 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A19 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A20 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A21 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A22 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A23 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A24 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A25 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A26 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A27 1.91421 0.00050 0.00011 0.00312 0.00322 1.91743 A28 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A29 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 A30 1.90705 -0.00050 -0.00011 -0.00314 -0.00326 1.90379 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000773 0.000015 NO RMS Force 0.000348 0.000010 NO Maximum Displacement 0.003597 0.000060 NO RMS Displacement 0.001553 0.000040 NO Predicted change in Energy=-2.681256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.817662 3 1 0 -0.890497 -0.514129 2.189084 4 1 0 0.890497 -0.514129 2.189084 5 1 0 0.000000 1.028258 2.189084 6 6 0 0.000000 -1.713708 -0.605887 7 1 0 -0.890497 -2.235265 -0.244969 8 1 0 0.000000 -1.721136 -1.699145 9 1 0 0.890497 -2.235265 -0.244969 10 6 0 -1.484115 0.856854 -0.605887 11 1 0 -1.490547 1.888825 -0.244969 12 1 0 -1.490547 0.860568 -1.699145 13 1 0 -2.381044 0.346439 -0.244969 14 6 0 1.484115 0.856854 -0.605887 15 1 0 2.381044 0.346439 -0.244969 16 1 0 1.490547 0.860568 -1.699145 17 1 0 1.490547 1.888825 -0.244969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817662 0.000000 3 H 2.418554 1.093283 0.000000 4 H 2.418554 1.093283 1.780994 0.000000 5 H 2.418554 1.093283 1.780994 1.780994 0.000000 6 C 1.817662 2.968230 3.169202 3.169202 3.915385 7 H 2.418554 3.169202 2.981095 3.472588 4.167515 8 H 2.418554 3.915385 4.167515 4.167515 4.762089 9 H 2.418554 3.169202 3.472588 2.981095 4.167515 10 C 1.817662 2.968230 3.169202 3.915385 3.169202 11 H 2.418554 3.169202 3.472588 4.167515 2.981095 12 H 2.418554 3.915385 4.167515 4.762089 4.167515 13 H 2.418554 3.169202 2.981095 4.167515 3.472588 14 C 1.817662 2.968230 3.915385 3.169202 3.169202 15 H 2.418554 3.169202 4.167515 2.981095 3.472588 16 H 2.418554 3.915385 4.762089 4.167515 4.167515 17 H 2.418554 3.169202 4.167515 3.472588 2.981095 6 7 8 9 10 6 C 0.000000 7 H 1.093283 0.000000 8 H 1.093283 1.780994 0.000000 9 H 1.093283 1.780994 1.780994 0.000000 10 C 2.968230 3.169202 3.169202 3.915385 0.000000 11 H 3.915385 4.167515 4.167515 4.762089 1.093283 12 H 3.169202 3.472588 2.981095 4.167515 1.093283 13 H 3.169202 2.981095 3.472588 4.167515 1.093283 14 C 2.968230 3.915385 3.169202 3.169202 2.968230 15 H 3.169202 4.167515 3.472588 2.981095 3.915385 16 H 3.169202 4.167515 2.981095 3.472588 3.169202 17 H 3.915385 4.762089 4.167515 4.167515 3.169202 11 12 13 14 15 11 H 0.000000 12 H 1.780994 0.000000 13 H 1.780994 1.780994 0.000000 14 C 3.169202 3.169202 3.915385 0.000000 15 H 4.167515 4.167515 4.762089 1.093283 0.000000 16 H 3.472588 2.981095 4.167515 1.093283 1.780994 17 H 2.981095 3.472588 4.167515 1.093283 1.780994 16 17 16 H 0.000000 17 H 1.780994 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.049428 1.049428 1.049428 3 1 0 0.424299 1.683653 1.683653 4 1 0 1.683653 0.424299 1.683653 5 1 0 1.683653 1.683653 0.424299 6 6 0 -1.049428 -1.049428 1.049428 7 1 0 -1.683653 -0.424299 1.683653 8 1 0 -1.683653 -1.683653 0.424299 9 1 0 -0.424299 -1.683653 1.683653 10 6 0 -1.049428 1.049428 -1.049428 11 1 0 -0.424299 1.683653 -1.683653 12 1 0 -1.683653 0.424299 -1.683653 13 1 0 -1.683653 1.683653 -0.424299 14 6 0 1.049428 -1.049428 -1.049428 15 1 0 1.683653 -1.683653 -0.424299 16 1 0 0.424299 -1.683653 -1.683653 17 1 0 1.683653 -0.424299 -1.683653 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3055922 3.3055922 3.3055922 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5631513763 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.43D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\P(CH3)4+\YY_P(CH3)4+_opt_631g_dp.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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827026577 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000723571 3 1 0.000056441 0.000032586 0.000105785 4 1 -0.000056441 0.000032586 0.000105785 5 1 0.000000000 -0.000065172 0.000105785 6 6 0.000000000 0.000682189 0.000241190 7 1 0.000056441 -0.000088873 -0.000065984 8 1 0.000000000 -0.000121459 0.000026183 9 1 -0.000056441 -0.000088873 -0.000065984 10 6 0.000590793 -0.000341095 0.000241190 11 1 -0.000105187 -0.000004443 -0.000065984 12 1 -0.000105187 0.000060729 0.000026183 13 1 -0.000048746 0.000093315 -0.000065984 14 6 -0.000590793 -0.000341095 0.000241190 15 1 0.000048746 0.000093315 -0.000065984 16 1 0.000105187 0.000060729 0.000026183 17 1 0.000105187 -0.000004443 -0.000065984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723571 RMS 0.000211413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406216 RMS 0.000112688 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-05 DEPred=-2.68D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5194D-01 5.3113D-02 Trust test= 1.28D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06083 Eigenvalues --- 0.11904 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22733 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73882522D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36699 -0.36699 Iteration 1 RMS(Cart)= 0.00059514 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 8.30D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R2 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R3 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R4 3.43488 -0.00041 -0.00119 -0.00117 -0.00236 3.43252 R5 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R6 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R7 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R8 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R9 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R10 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R11 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R12 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R13 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R14 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R15 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R16 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A8 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A9 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A10 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A11 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A12 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A13 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A14 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A15 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A16 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A17 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A18 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A19 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A20 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A21 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A22 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A23 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A24 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A25 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A26 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A27 1.91743 0.00012 0.00118 0.00000 0.00118 1.91861 A28 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A29 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 A30 1.90379 -0.00013 -0.00119 0.00000 -0.00120 1.90259 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000406 0.000015 NO RMS Force 0.000113 0.000010 NO Maximum Displacement 0.002365 0.000060 NO RMS Displacement 0.000596 0.000040 NO Predicted change in Energy=-3.692631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816411 3 1 0 -0.890155 -0.513931 2.189065 4 1 0 0.890155 -0.513931 2.189065 5 1 0 0.000000 1.027862 2.189065 6 6 0 0.000000 -1.712529 -0.605470 7 1 0 -0.890155 -2.235181 -0.245149 8 1 0 0.000000 -1.721250 -1.698766 9 1 0 0.890155 -2.235181 -0.245149 10 6 0 -1.483093 0.856264 -0.605470 11 1 0 -1.490646 1.888487 -0.245149 12 1 0 -1.490646 0.860625 -1.698766 13 1 0 -2.380801 0.346694 -0.245149 14 6 0 1.483093 0.856264 -0.605470 15 1 0 2.380801 0.346694 -0.245149 16 1 0 1.490646 0.860625 -1.698766 17 1 0 1.490646 1.888487 -0.245149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816411 0.000000 3 H 2.418369 1.093331 0.000000 4 H 2.418369 1.093331 1.780310 0.000000 5 H 2.418369 1.093331 1.780310 1.780310 0.000000 6 C 1.816411 2.966186 3.168350 3.168350 3.913971 7 H 2.418369 3.168350 2.981292 3.472406 4.167161 8 H 2.418369 3.913971 4.167161 4.167161 4.761602 9 H 2.418369 3.168350 3.472406 2.981292 4.167161 10 C 1.816411 2.966186 3.168350 3.913971 3.168350 11 H 2.418369 3.168350 3.472406 4.167161 2.981292 12 H 2.418369 3.913971 4.167161 4.761602 4.167161 13 H 2.418369 3.168350 2.981292 4.167161 3.472406 14 C 1.816411 2.966186 3.913971 3.168350 3.168350 15 H 2.418369 3.168350 4.167161 2.981292 3.472406 16 H 2.418369 3.913971 4.761602 4.167161 4.167161 17 H 2.418369 3.168350 4.167161 3.472406 2.981292 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.168350 3.168350 3.913971 0.000000 11 H 3.913971 4.167161 4.167161 4.761602 1.093331 12 H 3.168350 3.472406 2.981292 4.167161 1.093331 13 H 3.168350 2.981292 3.472406 4.167161 1.093331 14 C 2.966186 3.913971 3.168350 3.168350 2.966186 15 H 3.168350 4.167161 3.472406 2.981292 3.913971 16 H 3.168350 4.167161 2.981292 3.472406 3.168350 17 H 3.913971 4.761602 4.167161 4.167161 3.168350 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168350 3.168350 3.913971 0.000000 15 H 4.167161 4.167161 4.761602 1.093331 0.000000 16 H 3.472406 2.981292 4.167161 1.093331 1.780310 17 H 2.981292 3.472406 4.167161 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 0.424611 1.683480 1.683480 4 1 0 1.683480 0.424611 1.683480 5 1 0 1.683480 1.683480 0.424611 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088982 3.3088982 3.3088982 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 262.6750263469 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\yy3412\Desktop\3rdyearlab\P(CH3)4+\YY_P(CH3)4+_opt_631g_dp.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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030371 A.U. after 7 cycles NFock= 7 Conv=0.52D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000006962 3 1 0.000025289 0.000014601 -0.000007178 4 1 -0.000025289 0.000014601 -0.000007178 5 1 0.000000000 -0.000029202 -0.000007178 6 6 0.000000000 -0.000006564 -0.000002321 7 1 0.000025289 0.000011635 -0.000011373 8 1 0.000000000 -0.000002966 0.000029924 9 1 -0.000025289 0.000011635 -0.000011373 10 6 -0.000005685 0.000003282 -0.000002321 11 1 -0.000002569 -0.000027719 -0.000011373 12 1 -0.000002569 0.000001483 0.000029924 13 1 0.000022721 0.000016084 -0.000011373 14 6 0.000005685 0.000003282 -0.000002321 15 1 -0.000022721 0.000016084 -0.000011373 16 1 0.000002569 0.000001483 0.000029924 17 1 0.000002569 -0.000027719 -0.000011373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029924 RMS 0.000014716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029900 RMS 0.000012014 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-06 DEPred=-3.69D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-03 DXNew= 7.5194D-01 2.2568D-02 Trust test= 1.03D+00 RLast= 7.52D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06071 Eigenvalues --- 0.11733 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22785 Eigenvalues --- 0.24602 0.24602 0.24602 0.37181 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.01133859D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10902 -0.14909 0.04006 Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R2 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R3 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R4 3.43252 -0.00001 -0.00013 0.00005 -0.00008 3.43244 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R6 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R8 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R9 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R10 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R11 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R12 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R13 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R14 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R15 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 R16 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A8 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A9 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A10 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A11 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A12 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A13 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A14 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A15 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A16 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A17 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A18 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A19 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A20 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A21 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A22 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A23 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A24 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A25 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A26 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A27 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A28 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A29 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A30 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000107 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-1.742763D-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 0.000000 0.000000 1.816371 3 1 0 -0.890111 -0.513906 2.189041 4 1 0 0.890111 -0.513906 2.189041 5 1 0 0.000000 1.027811 2.189041 6 6 0 0.000000 -1.712491 -0.605457 7 1 0 -0.890111 -2.235149 -0.245165 8 1 0 0.000000 -1.721244 -1.698710 9 1 0 0.890111 -2.235149 -0.245165 10 6 0 -1.483061 0.856246 -0.605457 11 1 0 -1.490641 1.888433 -0.245165 12 1 0 -1.490641 0.860622 -1.698710 13 1 0 -2.380751 0.346716 -0.245165 14 6 0 1.483061 0.856246 -0.605457 15 1 0 2.380751 0.346716 -0.245165 16 1 0 1.490641 0.860622 -1.698710 17 1 0 1.490641 1.888433 -0.245165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816371 0.000000 3 H 2.418325 1.093288 0.000000 4 H 2.418325 1.093288 1.780221 0.000000 5 H 2.418325 1.093288 1.780221 1.780221 0.000000 6 C 1.816371 2.966121 3.168299 3.168299 3.913882 7 H 2.418325 3.168299 2.981281 3.472352 4.167081 8 H 2.418325 3.913882 4.167081 4.167081 4.761502 9 H 2.418325 3.168299 3.472352 2.981281 4.167081 10 C 1.816371 2.966121 3.168299 3.913882 3.168299 11 H 2.418325 3.168299 3.472352 4.167081 2.981281 12 H 2.418325 3.913882 4.167081 4.761502 4.167081 13 H 2.418325 3.168299 2.981281 4.167081 3.472352 14 C 1.816371 2.966121 3.913882 3.168299 3.168299 15 H 2.418325 3.168299 4.167081 2.981281 3.472352 16 H 2.418325 3.913882 4.761502 4.167081 4.167081 17 H 2.418325 3.168299 4.167081 3.472352 2.981281 6 7 8 9 10 6 C 0.000000 7 H 1.093288 0.000000 8 H 1.093288 1.780221 0.000000 9 H 1.093288 1.780221 1.780221 0.000000 10 C 2.966121 3.168299 3.168299 3.913882 0.000000 11 H 3.913882 4.167081 4.167081 4.761502 1.093288 12 H 3.168299 3.472352 2.981281 4.167081 1.093288 13 H 3.168299 2.981281 3.472352 4.167081 1.093288 14 C 2.966121 3.913882 3.168299 3.168299 2.966121 15 H 3.168299 4.167081 3.472352 2.981281 3.913882 16 H 3.168299 4.167081 2.981281 3.472352 3.168299 17 H 3.913882 4.761502 4.167081 4.167081 3.168299 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 H 1.780221 1.780221 0.000000 14 C 3.168299 3.168299 3.913882 0.000000 15 H 4.167081 4.167081 4.761502 1.093288 0.000000 16 H 3.472352 2.981281 4.167081 1.093288 1.780221 17 H 2.981281 3.472352 4.167081 1.093288 1.780221 16 17 16 H 0.000000 17 H 1.780221 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 1.048682 1.048682 1.048682 3 1 0 0.424639 1.683445 1.683445 4 1 0 1.683445 0.424639 1.683445 5 1 0 1.683445 1.683445 0.424639 6 6 0 -1.048682 -1.048682 1.048682 7 1 0 -1.683445 -0.424639 1.683445 8 1 0 -1.683445 -1.683445 0.424639 9 1 0 -0.424639 -1.683445 1.683445 10 6 0 -1.048682 1.048682 -1.048682 11 1 0 -0.424639 1.683445 -1.683445 12 1 0 -1.683445 0.424639 -1.683445 13 1 0 -1.683445 1.683445 -0.424639 14 6 0 1.048682 -1.048682 -1.048682 15 1 0 1.683445 -1.683445 -0.424639 16 1 0 0.424639 -1.683445 -1.683445 17 1 0 1.683445 -0.424639 -1.683445 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090356 3.3090356 3.3090356 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 262.6811416678 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\yy3412\Desktop\3rdyearlab\P(CH3)4+\YY_P(CH3)4+_opt_631g_dp.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=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030390 A.U. after 6 cycles NFock= 6 Conv=0.65D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000713 3 1 0.000000651 0.000000376 -0.000000405 4 1 -0.000000651 0.000000376 -0.000000405 5 1 0.000000000 -0.000000751 -0.000000405 6 6 0.000000000 -0.000000672 -0.000000238 7 1 0.000000651 0.000000507 -0.000000219 8 1 0.000000000 0.000000131 0.000000843 9 1 -0.000000651 0.000000507 -0.000000219 10 6 -0.000000582 0.000000336 -0.000000238 11 1 0.000000114 -0.000000817 -0.000000219 12 1 0.000000114 -0.000000066 0.000000843 13 1 0.000000764 0.000000310 -0.000000219 14 6 0.000000582 0.000000336 -0.000000238 15 1 -0.000000764 0.000000310 -0.000000219 16 1 -0.000000114 -0.000000066 0.000000843 17 1 -0.000000114 -0.000000817 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000844 RMS 0.000000348 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= -1.84D-08 DEPred=-1.74D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.50D-04 DXMaxT set to 4.47D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06071 Eigenvalues --- 0.11822 0.14671 0.14671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22923 Eigenvalues --- 0.24602 0.24602 0.24602 0.35042 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01560 -0.01391 -0.00273 0.00103 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R2 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R3 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A8 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A9 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A10 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A11 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A12 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A13 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A14 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A15 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A16 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A17 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A18 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A19 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A20 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A21 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A22 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A23 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A24 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A27 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A28 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A29 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A30 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.559968D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9299 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9299 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9299 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0087 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0087 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0087 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9299 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9299 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9299 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0087 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0087 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0087 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9299 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9299 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9299 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0087 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0087 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0087 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9299 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9299 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9299 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0087 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0087 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0087 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -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) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816371 3 1 0 -0.890111 -0.513906 2.189041 4 1 0 0.890111 -0.513906 2.189041 5 1 0 0.000000 1.027811 2.189041 6 6 0 0.000000 -1.712491 -0.605457 7 1 0 -0.890111 -2.235149 -0.245165 8 1 0 0.000000 -1.721244 -1.698710 9 1 0 0.890111 -2.235149 -0.245165 10 6 0 -1.483061 0.856246 -0.605457 11 1 0 -1.490641 1.888433 -0.245165 12 1 0 -1.490641 0.860622 -1.698710 13 1 0 -2.380751 0.346716 -0.245165 14 6 0 1.483061 0.856246 -0.605457 15 1 0 2.380751 0.346716 -0.245165 16 1 0 1.490641 0.860622 -1.698710 17 1 0 1.490641 1.888433 -0.245165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816371 0.000000 3 H 2.418325 1.093288 0.000000 4 H 2.418325 1.093288 1.780221 0.000000 5 H 2.418325 1.093288 1.780221 1.780221 0.000000 6 C 1.816371 2.966121 3.168299 3.168299 3.913882 7 H 2.418325 3.168299 2.981281 3.472352 4.167081 8 H 2.418325 3.913882 4.167081 4.167081 4.761502 9 H 2.418325 3.168299 3.472352 2.981281 4.167081 10 C 1.816371 2.966121 3.168299 3.913882 3.168299 11 H 2.418325 3.168299 3.472352 4.167081 2.981281 12 H 2.418325 3.913882 4.167081 4.761502 4.167081 13 H 2.418325 3.168299 2.981281 4.167081 3.472352 14 C 1.816371 2.966121 3.913882 3.168299 3.168299 15 H 2.418325 3.168299 4.167081 2.981281 3.472352 16 H 2.418325 3.913882 4.761502 4.167081 4.167081 17 H 2.418325 3.168299 4.167081 3.472352 2.981281 6 7 8 9 10 6 C 0.000000 7 H 1.093288 0.000000 8 H 1.093288 1.780221 0.000000 9 H 1.093288 1.780221 1.780221 0.000000 10 C 2.966121 3.168299 3.168299 3.913882 0.000000 11 H 3.913882 4.167081 4.167081 4.761502 1.093288 12 H 3.168299 3.472352 2.981281 4.167081 1.093288 13 H 3.168299 2.981281 3.472352 4.167081 1.093288 14 C 2.966121 3.913882 3.168299 3.168299 2.966121 15 H 3.168299 4.167081 3.472352 2.981281 3.913882 16 H 3.168299 4.167081 2.981281 3.472352 3.168299 17 H 3.913882 4.761502 4.167081 4.167081 3.168299 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 H 1.780221 1.780221 0.000000 14 C 3.168299 3.168299 3.913882 0.000000 15 H 4.167081 4.167081 4.761502 1.093288 0.000000 16 H 3.472352 2.981281 4.167081 1.093288 1.780221 17 H 2.981281 3.472352 4.167081 1.093288 1.780221 16 17 16 H 0.000000 17 H 1.780221 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 1.048682 1.048682 1.048682 3 1 0 0.424639 1.683445 1.683445 4 1 0 1.683445 0.424639 1.683445 5 1 0 1.683445 1.683445 0.424639 6 6 0 -1.048682 -1.048682 1.048682 7 1 0 -1.683445 -0.424639 1.683445 8 1 0 -1.683445 -1.683445 0.424639 9 1 0 -0.424639 -1.683445 1.683445 10 6 0 -1.048682 1.048682 -1.048682 11 1 0 -0.424639 1.683445 -1.683445 12 1 0 -1.683445 0.424639 -1.683445 13 1 0 -1.683445 1.683445 -0.424639 14 6 0 1.048682 -1.048682 -1.048682 15 1 0 1.683445 -1.683445 -0.424639 16 1 0 0.424639 -1.683445 -1.683445 17 1 0 1.683445 -0.424639 -1.683445 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090356 3.3090356 3.3090356 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85331 1.87436 1.87436 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96538 Alpha virt. eigenvalues -- 1.96538 1.96538 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19106 2.19106 2.19106 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41971 2.47514 2.47514 2.47514 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150836 0.345294 -0.021435 -0.021435 -0.021435 0.345294 2 C 0.345294 5.135716 0.377513 0.377513 0.377513 -0.032268 3 H -0.021435 0.377513 0.484053 -0.016361 -0.016361 -0.001795 4 H -0.021435 0.377513 -0.016361 0.484053 -0.016361 -0.001795 5 H -0.021435 0.377513 -0.016361 -0.016361 0.484053 0.001668 6 C 0.345294 -0.032268 -0.001795 -0.001795 0.001668 5.135716 7 H -0.021435 -0.001795 0.000785 -0.000137 0.000006 0.377513 8 H -0.021435 0.001668 0.000006 0.000006 -0.000029 0.377513 9 H -0.021435 -0.001795 -0.000137 0.000785 0.000006 0.377513 10 C 0.345294 -0.032268 -0.001795 0.001668 -0.001795 -0.032268 11 H -0.021435 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021435 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345294 -0.032268 0.001668 -0.001795 -0.001795 -0.032268 15 H -0.021435 -0.001795 0.000006 0.000785 -0.000137 -0.001795 16 H -0.021435 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021435 -0.001795 0.000006 -0.000137 0.000785 0.001668 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021435 0.345294 -0.021435 -0.021435 2 C -0.001795 0.001668 -0.001795 -0.032268 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377513 0.377513 0.377513 -0.032268 0.001668 -0.001795 7 H 0.484053 -0.016361 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016361 0.484053 -0.016361 -0.001795 0.000006 0.000785 9 H -0.016361 -0.016361 0.484053 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135716 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484053 -0.016361 12 H -0.000137 0.000785 0.000006 0.377513 -0.016361 0.484053 13 H 0.000785 -0.000137 0.000006 0.377513 -0.016361 -0.016361 14 C 0.001668 -0.001795 -0.001795 -0.032268 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021435 0.345294 -0.021435 -0.021435 -0.021435 2 C -0.001795 -0.032268 -0.001795 0.001668 -0.001795 3 H 0.000785 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 5 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 6 C -0.001795 -0.032268 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377513 -0.032268 0.001668 -0.001795 -0.001795 11 H -0.016361 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016361 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484053 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135716 0.377513 0.377513 0.377513 15 H -0.000029 0.377513 0.484053 -0.016361 -0.016361 16 H 0.000006 0.377513 -0.016361 0.484053 -0.016361 17 H 0.000006 0.377513 -0.016361 -0.016361 0.484053 Mulliken charges: 1 1 P 0.725207 2 C -0.510977 3 H 0.193225 4 H 0.193225 5 H 0.193225 6 C -0.510977 7 H 0.193225 8 H 0.193225 9 H 0.193225 10 C -0.510977 11 H 0.193225 12 H 0.193225 13 H 0.193225 14 C -0.510977 15 H 0.193225 16 H 0.193225 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725207 2 C 0.068698 6 C 0.068698 10 C 0.068698 14 C 0.068698 Electronic spatial extent (au): = 603.1067 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= -31.2635 YY= -31.2635 ZZ= -31.2635 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= 1.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8483 YYYY= -246.8483 ZZZZ= -246.8483 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626811416678D+02 E-N=-1.693579344210D+03 KE= 4.978542725526D+02 Symmetry A KE= 2.853339349982D+02 Symmetry B1 KE= 7.084011251816D+01 Symmetry B2 KE= 7.084011251816D+01 Symmetry B3 KE= 7.084011251816D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|YY34 12|12-Feb-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9||[P(CH3)4]+ optimisation||1,1|P,0.,0.0 000000002,0.0000000012|C,-0.000000002,-0.000000001,1.8163710061|H,-0.8 901105635,-0.5139055722,2.1890406148|H,0.8901105577,-0.513905574,2.189 0406167|H,-0.0000000013,1.0278111423,2.1890406168|C,-0.0000000011,-1.7 124910057,-0.6054570016|H,-0.8901105627,-2.2351491401,-0.2451653867|H, 0.,-1.7212435682,-1.6987098442|H,0.8901105585,-2.235149142,-0.24516538 48|C,-1.4830607137,0.8562455053,-0.6054570015|H,-1.4906406551,1.888432 9303,-0.2451653845|H,-1.4906406546,0.8606217877,-1.698709844|H,-2.3807 512174,0.3467162159,-0.2451653865|C,1.4830607168,0.8562455022,-0.60545 69983|H,2.3807512186,0.3467162109,-0.2451653814|H,1.4906406601,0.86062 17846,-1.6987098408|H,1.4906406596,1.8884329272,-0.2451653813||Version =EM64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=6.480e-010|RMSF=4.59 6e-007|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C 1),6SGD(H2)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 22:00:32 2015.