Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P (CH3)4_OPT_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.8714 0.8714 0.8714 H 1.4963 1.4963 0.2329 H 1.4963 0.2329 1.4963 H 0.2329 1.4963 1.4963 C -0.8714 -0.8714 0.8714 H -0.2329 -1.4963 1.4963 H -1.4963 -0.2329 1.4963 H -1.4963 -1.4963 0.2329 C -0.8714 0.8714 -0.8714 H -0.2329 1.4963 -1.4963 H -1.4963 1.4963 -0.2329 H -1.4963 0.2329 -1.4963 C 0.8714 -0.8714 -0.8714 H 1.4963 -0.2329 -1.4963 H 1.4963 -1.4963 -0.2329 H 0.2329 -1.4963 -1.4963 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 estimate D2E/DX2 ! ! R2 R(1,3) 1.0903 estimate D2E/DX2 ! ! R3 R(1,4) 1.0903 estimate D2E/DX2 ! ! R4 R(1,17) 1.5093 estimate D2E/DX2 ! ! R5 R(5,6) 1.0903 estimate D2E/DX2 ! ! R6 R(5,7) 1.0903 estimate D2E/DX2 ! ! R7 R(5,8) 1.0903 estimate D2E/DX2 ! ! R8 R(5,17) 1.5093 estimate D2E/DX2 ! ! R9 R(9,10) 1.0903 estimate D2E/DX2 ! ! R10 R(9,11) 1.0903 estimate D2E/DX2 ! ! R11 R(9,12) 1.0903 estimate D2E/DX2 ! ! R12 R(9,17) 1.5093 estimate D2E/DX2 ! ! R13 R(13,14) 1.0903 estimate D2E/DX2 ! ! R14 R(13,15) 1.0903 estimate D2E/DX2 ! ! R15 R(13,16) 1.0903 estimate D2E/DX2 ! ! R16 R(13,17) 1.5093 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0484 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0484 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8877 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0484 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8877 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8877 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0484 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0484 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8877 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0484 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8877 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8877 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0484 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0484 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8877 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0484 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8877 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8877 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0484 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0484 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8877 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0484 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8877 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8877 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) -60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 60.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 180.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) 180.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 180.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 180.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 60.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -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 6 0 0.871400 0.871400 0.871400 2 1 0 1.496300 1.496300 0.232900 3 1 0 1.496300 0.232900 1.496300 4 1 0 0.232900 1.496300 1.496300 5 6 0 -0.871400 -0.871400 0.871400 6 1 0 -0.232900 -1.496300 1.496300 7 1 0 -1.496300 -0.232900 1.496300 8 1 0 -1.496300 -1.496300 0.232900 9 6 0 -0.871400 0.871400 -0.871400 10 1 0 -0.232900 1.496300 -1.496300 11 1 0 -1.496300 1.496300 -0.232900 12 1 0 -1.496300 0.232900 -1.496300 13 6 0 0.871400 -0.871400 -0.871400 14 1 0 1.496300 -0.232900 -1.496300 15 1 0 1.496300 -1.496300 -0.232900 16 1 0 0.232900 -1.496300 -1.496300 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090267 0.000000 3 H 1.090267 1.786717 0.000000 4 H 1.090267 1.786717 1.786717 0.000000 5 C 2.464691 3.408766 2.686258 2.686258 0.000000 6 H 2.686258 3.679941 2.445458 3.028634 1.090267 7 H 2.686258 3.679941 3.028634 2.445458 1.090267 8 H 3.408766 4.232176 3.679941 3.679941 1.090267 9 C 2.464691 2.686258 3.408766 2.686258 2.464691 10 H 2.686258 2.445458 3.679941 3.028634 3.408766 11 H 2.686258 3.028634 3.679941 2.445458 2.686258 12 H 3.408766 3.679941 4.232176 3.679941 2.686258 13 C 2.464691 2.686258 2.686258 3.408766 2.464691 14 H 2.686258 2.445458 3.028634 3.679941 3.408766 15 H 2.686258 3.028634 2.445458 3.679941 2.686258 16 H 3.408766 3.679941 3.679941 4.232176 2.686258 17 P 1.509309 2.128866 2.128866 2.128866 1.509309 6 7 8 9 10 6 H 0.000000 7 H 1.786717 0.000000 8 H 1.786717 1.786717 0.000000 9 C 3.408766 2.686258 2.686258 0.000000 10 H 4.232176 3.679941 3.679941 1.090267 0.000000 11 H 3.679941 2.445458 3.028634 1.090267 1.786717 12 H 3.679941 3.028634 2.445458 1.090267 1.786717 13 C 2.686258 3.408766 2.686258 2.464691 2.686258 14 H 3.679941 4.232176 3.679941 2.686258 2.445458 15 H 2.445458 3.679941 3.028634 3.408766 3.679941 16 H 3.028634 3.679941 2.445458 2.686258 3.028634 17 P 2.128866 2.128866 2.128866 1.509309 2.128866 11 12 13 14 15 11 H 0.000000 12 H 1.786717 0.000000 13 C 3.408766 2.686258 0.000000 14 H 3.679941 3.028634 1.090267 0.000000 15 H 4.232176 3.679941 1.090267 1.786717 0.000000 16 H 3.679941 2.445458 1.090267 1.786717 1.786717 17 P 2.128866 2.128866 1.509309 2.128866 2.128866 16 17 16 H 0.000000 17 P 2.128866 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871400 0.871400 0.871400 2 1 0 1.496300 1.496300 0.232900 3 1 0 1.496300 0.232900 1.496300 4 1 0 0.232900 1.496300 1.496300 5 6 0 -0.871400 -0.871400 0.871400 6 1 0 -0.232900 -1.496300 1.496300 7 1 0 -1.496300 -0.232900 1.496300 8 1 0 -1.496300 -1.496300 0.232900 9 6 0 -0.871400 0.871400 -0.871400 10 1 0 -0.232900 1.496300 -1.496300 11 1 0 -1.496300 1.496300 -0.232900 12 1 0 -1.496300 0.232900 -1.496300 13 6 0 0.871400 -0.871400 -0.871400 14 1 0 1.496300 -0.232900 -1.496300 15 1 0 1.496300 -1.496300 -0.232900 16 1 0 0.232900 -1.496300 -1.496300 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180025 4.6180025 4.6180025 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 304.2777467569 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= 8.99D-04 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) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.566054352 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 1.9992 ********************************************************************** 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 (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25506 -10.35202 -10.35202 -10.35202 -10.35201 Alpha occ. eigenvalues -- -6.76039 -4.91916 -4.91916 -4.91916 -1.10798 Alpha occ. eigenvalues -- -0.93526 -0.93526 -0.93526 -0.72336 -0.68673 Alpha occ. eigenvalues -- -0.68673 -0.68673 -0.63964 -0.63964 -0.58289 Alpha occ. eigenvalues -- -0.58289 -0.58289 -0.55637 -0.55637 -0.55637 Alpha virt. eigenvalues -- -0.12466 -0.08665 -0.08665 -0.08665 -0.05660 Alpha virt. eigenvalues -- -0.05660 -0.03086 -0.03086 -0.03086 0.03383 Alpha virt. eigenvalues -- 0.03383 0.03383 0.05646 0.05646 0.05646 Alpha virt. eigenvalues -- 0.15337 0.21258 0.21258 0.21258 0.28584 Alpha virt. eigenvalues -- 0.28584 0.36132 0.41824 0.41824 0.41824 Alpha virt. eigenvalues -- 0.51189 0.51189 0.51189 0.52431 0.52431 Alpha virt. eigenvalues -- 0.57957 0.62674 0.62674 0.62674 0.67012 Alpha virt. eigenvalues -- 0.67012 0.67012 0.68024 0.68024 0.68024 Alpha virt. eigenvalues -- 0.71333 0.77822 0.77822 0.77822 0.79078 Alpha virt. eigenvalues -- 0.79078 1.12205 1.12205 1.12205 1.16384 Alpha virt. eigenvalues -- 1.26442 1.26442 1.26442 1.27310 1.27310 Alpha virt. eigenvalues -- 1.27310 1.43875 1.43875 1.68143 1.68143 Alpha virt. eigenvalues -- 1.68143 1.81594 1.81594 1.81594 1.83082 Alpha virt. eigenvalues -- 1.85385 1.85385 1.85385 1.90610 1.90610 Alpha virt. eigenvalues -- 1.90610 1.91751 1.91751 2.02064 2.17832 Alpha virt. eigenvalues -- 2.17832 2.17832 2.18885 2.18885 2.18885 Alpha virt. eigenvalues -- 2.35813 2.35813 2.36289 2.36289 2.36289 Alpha virt. eigenvalues -- 2.46295 2.46295 2.46295 2.51718 2.65358 Alpha virt. eigenvalues -- 2.65358 2.65372 2.65372 2.65372 2.73533 Alpha virt. eigenvalues -- 2.73533 2.73533 2.93846 3.03861 3.03861 Alpha virt. eigenvalues -- 3.03861 3.19851 3.19851 3.19851 3.22399 Alpha virt. eigenvalues -- 3.22399 3.22399 3.33255 3.33255 3.46754 Alpha virt. eigenvalues -- 4.39257 4.39257 4.39257 4.42670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136211 0.377776 0.377776 0.377776 -0.082787 -0.008633 2 H 0.377776 0.478337 -0.009223 -0.009223 0.005677 0.000133 3 H 0.377776 -0.009223 0.478337 -0.009223 -0.008633 0.000852 4 H 0.377776 -0.009223 -0.009223 0.478337 -0.008633 -0.000429 5 C -0.082787 0.005677 -0.008633 -0.008633 5.136211 0.377776 6 H -0.008633 0.000133 0.000852 -0.000429 0.377776 0.478337 7 H -0.008633 0.000133 -0.000429 0.000852 0.377776 -0.009223 8 H 0.005677 -0.000160 0.000133 0.000133 0.377776 -0.009223 9 C -0.082787 -0.008633 0.005677 -0.008633 -0.082787 0.005677 10 H -0.008633 0.000852 0.000133 -0.000429 0.005677 -0.000160 11 H -0.008633 -0.000429 0.000133 0.000852 -0.008633 0.000133 12 H 0.005677 0.000133 -0.000160 0.000133 -0.008633 0.000133 13 C -0.082787 -0.008633 -0.008633 0.005677 -0.082787 -0.008633 14 H -0.008633 0.000852 -0.000429 0.000133 0.005677 0.000133 15 H -0.008633 -0.000429 0.000852 0.000133 -0.008633 0.000852 16 H 0.005677 0.000133 0.000133 -0.000160 -0.008633 -0.000429 17 P 0.426244 -0.025012 -0.025012 -0.025012 0.426244 -0.025012 7 8 9 10 11 12 1 C -0.008633 0.005677 -0.082787 -0.008633 -0.008633 0.005677 2 H 0.000133 -0.000160 -0.008633 0.000852 -0.000429 0.000133 3 H -0.000429 0.000133 0.005677 0.000133 0.000133 -0.000160 4 H 0.000852 0.000133 -0.008633 -0.000429 0.000852 0.000133 5 C 0.377776 0.377776 -0.082787 0.005677 -0.008633 -0.008633 6 H -0.009223 -0.009223 0.005677 -0.000160 0.000133 0.000133 7 H 0.478337 -0.009223 -0.008633 0.000133 0.000852 -0.000429 8 H -0.009223 0.478337 -0.008633 0.000133 -0.000429 0.000852 9 C -0.008633 -0.008633 5.136211 0.377776 0.377776 0.377776 10 H 0.000133 0.000133 0.377776 0.478337 -0.009223 -0.009223 11 H 0.000852 -0.000429 0.377776 -0.009223 0.478337 -0.009223 12 H -0.000429 0.000852 0.377776 -0.009223 -0.009223 0.478337 13 C 0.005677 -0.008633 -0.082787 -0.008633 0.005677 -0.008633 14 H -0.000160 0.000133 -0.008633 0.000852 0.000133 -0.000429 15 H 0.000133 -0.000429 0.005677 0.000133 -0.000160 0.000133 16 H 0.000133 0.000852 -0.008633 -0.000429 0.000133 0.000852 17 P -0.025012 -0.025012 0.426244 -0.025012 -0.025012 -0.025012 13 14 15 16 17 1 C -0.082787 -0.008633 -0.008633 0.005677 0.426244 2 H -0.008633 0.000852 -0.000429 0.000133 -0.025012 3 H -0.008633 -0.000429 0.000852 0.000133 -0.025012 4 H 0.005677 0.000133 0.000133 -0.000160 -0.025012 5 C -0.082787 0.005677 -0.008633 -0.008633 0.426244 6 H -0.008633 0.000133 0.000852 -0.000429 -0.025012 7 H 0.005677 -0.000160 0.000133 0.000133 -0.025012 8 H -0.008633 0.000133 -0.000429 0.000852 -0.025012 9 C -0.082787 -0.008633 0.005677 -0.008633 0.426244 10 H -0.008633 0.000852 0.000133 -0.000429 -0.025012 11 H 0.005677 0.000133 -0.000160 0.000133 -0.025012 12 H -0.008633 -0.000429 0.000133 0.000852 -0.025012 13 C 5.136211 0.377776 0.377776 0.377776 0.426244 14 H 0.377776 0.478337 -0.009223 -0.009223 -0.025012 15 H 0.377776 -0.009223 0.478337 -0.009223 -0.025012 16 H 0.377776 -0.009223 -0.009223 0.478337 -0.025012 17 P 0.426244 -0.025012 -0.025012 -0.025012 13.317131 Mulliken charges: 1 1 C -0.412656 2 H 0.197715 3 H 0.197715 4 H 0.197715 5 C -0.412656 6 H 0.197715 7 H 0.197715 8 H 0.197715 9 C -0.412656 10 H 0.197715 11 H 0.197715 12 H 0.197715 13 C -0.412656 14 H 0.197715 15 H 0.197715 16 H 0.197715 17 P 0.278044 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180489 5 C 0.180489 9 C 0.180489 13 C 0.180489 17 P 0.278044 Electronic spatial extent (au): = 460.9507 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= -32.0569 YY= -32.0569 ZZ= -32.0569 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= -2.0421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.3403 YYYY= -190.3403 ZZZZ= -190.3403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2892 XXZZ= -59.2892 YYZZ= -59.2892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.042777467569D+02 E-N=-1.778732954836D+03 KE= 5.009713444480D+02 Symmetry A KE= 2.857001923044D+02 Symmetry B1 KE= 7.175705071452D+01 Symmetry B2 KE= 7.175705071451D+01 Symmetry B3 KE= 7.175705071451D+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 6 0.145945516 0.145945516 0.145945516 2 1 0.006570259 0.006570259 0.008202966 3 1 0.006570259 0.008202966 0.006570259 4 1 0.008202966 0.006570259 0.006570259 5 6 -0.145945516 -0.145945516 0.145945516 6 1 -0.008202966 -0.006570259 0.006570259 7 1 -0.006570259 -0.008202966 0.006570259 8 1 -0.006570259 -0.006570259 0.008202966 9 6 -0.145945516 0.145945516 -0.145945516 10 1 -0.008202966 0.006570259 -0.006570259 11 1 -0.006570259 0.006570259 -0.008202966 12 1 -0.006570259 0.008202966 -0.006570259 13 6 0.145945516 -0.145945516 -0.145945516 14 1 0.006570259 -0.008202966 -0.006570259 15 1 0.006570259 -0.006570259 -0.008202966 16 1 0.008202966 -0.006570259 -0.006570259 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.145945516 RMS 0.071048813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289753048 RMS 0.064365776 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 --- 0.05010 0.05010 0.05010 0.05010 0.08644 Eigenvalues --- 0.08644 0.08644 0.08908 0.08908 0.08908 Eigenvalues --- 0.08908 0.08908 0.08908 0.08908 0.08908 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.16433 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.73674 0.73674 0.73674 0.73674 RFO step: Lambda=-3.24449810D-01 EMin= 5.00953592D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07403595 RMS(Int)= 0.00010748 Iteration 2 RMS(Cart)= 0.00008458 RMS(Int)= 0.00005722 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005722 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R2 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R3 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R4 2.85218 0.28975 0.00000 0.14604 0.14604 2.99822 R5 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R6 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R7 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R8 2.85218 0.28975 0.00000 0.14604 0.14604 2.99822 R9 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R10 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R11 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R12 2.85218 0.28975 0.00000 0.14604 0.14604 2.99822 R13 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R14 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R15 2.06031 0.00273 0.00000 0.00217 0.00217 2.06248 R16 2.85218 0.28975 0.00000 0.14604 0.14604 2.99822 A1 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A2 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A3 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A4 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A5 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A6 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A7 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A8 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A9 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A10 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A11 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A12 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A13 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A14 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A15 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A16 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A17 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A18 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A19 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A20 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A21 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A22 1.92071 -0.01245 0.00000 -0.01375 -0.01385 1.90685 A23 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A24 1.90045 0.01273 0.00000 0.01405 0.01395 1.91440 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.289753 0.000450 NO RMS Force 0.064366 0.000300 NO Maximum Displacement 0.106479 0.001800 NO RMS Displacement 0.073983 0.001200 NO Predicted change in Energy=-1.417236D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916017 0.916017 0.916017 2 1 0 1.547818 1.547818 0.289246 3 1 0 1.547818 0.289246 1.547818 4 1 0 0.289246 1.547818 1.547818 5 6 0 -0.916017 -0.916017 0.916017 6 1 0 -0.289246 -1.547818 1.547818 7 1 0 -1.547818 -0.289246 1.547818 8 1 0 -1.547818 -1.547818 0.289246 9 6 0 -0.916017 0.916017 -0.916017 10 1 0 -0.289246 1.547818 -1.547818 11 1 0 -1.547818 1.547818 -0.289246 12 1 0 -1.547818 0.289246 -1.547818 13 6 0 0.916017 -0.916017 -0.916017 14 1 0 1.547818 -0.289246 -1.547818 15 1 0 1.547818 -1.547818 -0.289246 16 1 0 0.289246 -1.547818 -1.547818 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091415 0.000000 3 H 1.091415 1.779890 0.000000 4 H 1.091415 1.779890 1.779890 0.000000 5 C 2.590887 3.540312 2.814661 2.814661 0.000000 6 H 2.814661 3.813368 2.598001 3.149225 1.091415 7 H 2.814661 3.813368 3.149225 2.598001 1.091415 8 H 3.540312 4.377891 3.813368 3.813368 1.091415 9 C 2.590887 2.814661 3.540312 2.814661 2.590887 10 H 2.814661 2.598001 3.813368 3.149225 3.540312 11 H 2.814661 3.149225 3.813368 2.598001 2.814661 12 H 3.540312 3.813368 4.377891 3.813368 2.814661 13 C 2.590887 2.814661 2.814661 3.540312 2.590887 14 H 2.814661 2.598001 3.149225 3.813368 3.540312 15 H 2.814661 3.149225 2.598001 3.813368 2.814661 16 H 3.540312 3.813368 3.813368 4.377891 2.814661 17 P 1.586588 2.207973 2.207973 2.207973 1.586588 6 7 8 9 10 6 H 0.000000 7 H 1.779890 0.000000 8 H 1.779890 1.779890 0.000000 9 C 3.540312 2.814661 2.814661 0.000000 10 H 4.377891 3.813368 3.813368 1.091415 0.000000 11 H 3.813368 2.598001 3.149225 1.091415 1.779890 12 H 3.813368 3.149225 2.598001 1.091415 1.779890 13 C 2.814661 3.540312 2.814661 2.590887 2.814661 14 H 3.813368 4.377891 3.813368 2.814661 2.598001 15 H 2.598001 3.813368 3.149225 3.540312 3.813368 16 H 3.149225 3.813368 2.598001 2.814661 3.149225 17 P 2.207973 2.207973 2.207973 1.586588 2.207973 11 12 13 14 15 11 H 0.000000 12 H 1.779890 0.000000 13 C 3.540312 2.814661 0.000000 14 H 3.813368 3.149225 1.091415 0.000000 15 H 4.377891 3.813368 1.091415 1.779890 0.000000 16 H 3.813368 2.598001 1.091415 1.779890 1.779890 17 P 2.207973 2.207973 1.586588 2.207973 2.207973 16 17 16 H 0.000000 17 P 2.207973 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916017 0.916017 0.916017 2 1 0 1.547818 1.547818 0.289246 3 1 0 1.547818 0.289246 1.547818 4 1 0 0.289246 1.547818 1.547818 5 6 0 -0.916017 -0.916017 0.916017 6 1 0 -0.289246 -1.547818 1.547818 7 1 0 -1.547818 -0.289246 1.547818 8 1 0 -1.547818 -1.547818 0.289246 9 6 0 -0.916017 0.916017 -0.916017 10 1 0 -0.289246 1.547818 -1.547818 11 1 0 -1.547818 1.547818 -0.289246 12 1 0 -1.547818 0.289246 -1.547818 13 6 0 0.916017 -0.916017 -0.916017 14 1 0 1.547818 -0.289246 -1.547818 15 1 0 1.547818 -1.547818 -0.289246 16 1 0 0.289246 -1.547818 -1.547818 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2164575 4.2164575 4.2164575 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 292.1570279402 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= 1.33D-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: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P(CH3)4_OPT_1.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) (A1) (E) (E) (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) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.702896501 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0017 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 6 0.086855410 0.086855410 0.086855410 2 1 0.004268298 0.004268298 0.004914268 3 1 0.004268298 0.004914268 0.004268298 4 1 0.004914268 0.004268298 0.004268298 5 6 -0.086855410 -0.086855410 0.086855410 6 1 -0.004914268 -0.004268298 0.004268298 7 1 -0.004268298 -0.004914268 0.004268298 8 1 -0.004268298 -0.004268298 0.004914268 9 6 -0.086855410 0.086855410 -0.086855410 10 1 -0.004914268 0.004268298 -0.004268298 11 1 -0.004268298 0.004268298 -0.004914268 12 1 -0.004268298 0.004914268 -0.004268298 13 6 0.086855410 -0.086855410 -0.086855410 14 1 0.004268298 -0.004914268 -0.004268298 15 1 0.004268298 -0.004268298 -0.004914268 16 1 0.004914268 -0.004268298 -0.004268298 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.086855410 RMS 0.042299907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173735564 RMS 0.038605328 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-01 DEPred=-1.42D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10715933 RMS(Int)= 0.02040764 Iteration 2 RMS(Cart)= 0.04052593 RMS(Int)= 0.00031772 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031772 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R2 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R3 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R4 2.99822 0.17374 0.29207 0.00000 0.29207 3.29029 R5 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R6 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R7 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R8 2.99822 0.17374 0.29207 0.00000 0.29207 3.29029 R9 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R10 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R11 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R12 2.99822 0.17374 0.29207 0.00000 0.29207 3.29029 R13 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R14 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R15 2.06248 0.00212 0.00434 0.00000 0.00434 2.06682 R16 2.99822 0.17374 0.29207 0.00000 0.29207 3.29029 A1 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A2 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A3 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A4 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A5 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A6 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A7 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A8 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A9 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A10 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A11 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A12 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A13 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A14 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A15 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A16 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A17 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A18 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A19 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A20 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A21 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A22 1.90685 -0.00772 -0.02771 0.00000 -0.02827 1.87858 A23 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A24 1.91440 0.00766 0.02790 0.00000 0.02729 1.94169 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.173736 0.000450 NO RMS Force 0.038605 0.000300 NO Maximum Displacement 0.212750 0.001800 NO RMS Displacement 0.147495 0.001200 NO Predicted change in Energy=-6.937912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005250 1.005250 1.005250 2 1 0 1.650265 1.650265 0.401829 3 1 0 1.650265 0.401829 1.650265 4 1 0 0.401829 1.650265 1.650265 5 6 0 -1.005250 -1.005250 1.005250 6 1 0 -0.401829 -1.650265 1.650265 7 1 0 -1.650265 -0.401829 1.650265 8 1 0 -1.650265 -1.650265 0.401829 9 6 0 -1.005250 1.005250 -1.005250 10 1 0 -0.401829 1.650265 -1.650265 11 1 0 -1.650265 1.650265 -0.401829 12 1 0 -1.650265 0.401829 -1.650265 13 6 0 1.005250 -1.005250 -1.005250 14 1 0 1.650265 -0.401829 -1.650265 15 1 0 1.650265 -1.650265 -0.401829 16 1 0 0.401829 -1.650265 -1.650265 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093712 0.000000 3 H 1.093712 1.765556 0.000000 4 H 1.093712 1.765556 1.765556 0.000000 5 C 2.843277 3.803636 3.073708 3.073708 0.000000 6 H 3.073708 4.082057 2.902099 3.396965 1.093712 7 H 3.073708 4.082057 3.396965 2.902099 1.093712 8 H 3.803636 4.667655 4.082057 4.082057 1.093712 9 C 2.843277 3.073708 3.803636 3.073708 2.843277 10 H 3.073708 2.902099 4.082057 3.396965 3.803636 11 H 3.073708 3.396965 4.082057 2.902099 3.073708 12 H 3.803636 4.082057 4.667655 4.082057 3.073708 13 C 2.843277 3.073708 3.073708 3.803636 2.843277 14 H 3.073708 2.902099 3.396965 4.082057 3.803636 15 H 3.073708 3.396965 2.902099 4.082057 3.073708 16 H 3.803636 4.082057 4.082057 4.667655 3.073708 17 P 1.741145 2.368168 2.368168 2.368168 1.741145 6 7 8 9 10 6 H 0.000000 7 H 1.765556 0.000000 8 H 1.765556 1.765556 0.000000 9 C 3.803636 3.073708 3.073708 0.000000 10 H 4.667655 4.082057 4.082057 1.093712 0.000000 11 H 4.082057 2.902099 3.396965 1.093712 1.765556 12 H 4.082057 3.396965 2.902099 1.093712 1.765556 13 C 3.073708 3.803636 3.073708 2.843277 3.073708 14 H 4.082057 4.667655 4.082057 3.073708 2.902099 15 H 2.902099 4.082057 3.396965 3.803636 4.082057 16 H 3.396965 4.082057 2.902099 3.073708 3.396965 17 P 2.368168 2.368168 2.368168 1.741145 2.368168 11 12 13 14 15 11 H 0.000000 12 H 1.765556 0.000000 13 C 3.803636 3.073708 0.000000 14 H 4.082057 3.396965 1.093712 0.000000 15 H 4.667655 4.082057 1.093712 1.765556 0.000000 16 H 4.082057 2.902099 1.093712 1.765556 1.765556 17 P 2.368168 2.368168 1.741145 2.368168 2.368168 16 17 16 H 0.000000 17 P 2.368168 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005250 1.005250 1.005250 2 1 0 1.650265 1.650265 0.401829 3 1 0 1.650265 0.401829 1.650265 4 1 0 0.401829 1.650265 1.650265 5 6 0 -1.005250 -1.005250 1.005250 6 1 0 -0.401829 -1.650265 1.650265 7 1 0 -1.650265 -0.401829 1.650265 8 1 0 -1.650265 -1.650265 0.401829 9 6 0 -1.005250 1.005250 -1.005250 10 1 0 -0.401829 1.650265 -1.650265 11 1 0 -1.650265 1.650265 -0.401829 12 1 0 -1.650265 0.401829 -1.650265 13 6 0 1.005250 -1.005250 -1.005250 14 1 0 1.650265 -0.401829 -1.650265 15 1 0 1.650265 -1.650265 -0.401829 16 1 0 0.401829 -1.650265 -1.650265 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5533140 3.5533140 3.5533140 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 270.9257616127 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= 2.58D-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: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P(CH3)4_OPT_1.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.817495130 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0051 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 6 0.021363948 0.021363948 0.021363948 2 1 -0.000062626 -0.000062626 -0.001016067 3 1 -0.000062626 -0.001016067 -0.000062626 4 1 -0.001016067 -0.000062626 -0.000062626 5 6 -0.021363948 -0.021363948 0.021363948 6 1 0.001016067 0.000062626 -0.000062626 7 1 0.000062626 0.001016067 -0.000062626 8 1 0.000062626 0.000062626 -0.001016067 9 6 -0.021363948 0.021363948 -0.021363948 10 1 0.001016067 -0.000062626 0.000062626 11 1 0.000062626 -0.000062626 0.001016067 12 1 0.000062626 -0.001016067 0.000062626 13 6 0.021363948 -0.021363948 -0.021363948 14 1 -0.000062626 0.001016067 0.000062626 15 1 -0.000062626 0.000062626 0.001016067 16 1 -0.001016067 0.000062626 0.000062626 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021363948 RMS 0.010374840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035026620 RMS 0.007753540 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05010 0.05010 0.05010 0.05010 0.08603 Eigenvalues --- 0.08603 0.08603 0.08603 0.08603 0.08603 Eigenvalues --- 0.08603 0.08603 0.08644 0.08644 0.08644 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16433 0.16433 0.16514 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34790 0.47082 0.73674 0.73674 0.73674 RFO step: Lambda=-6.87917293D-04 EMin= 5.00953592D-02 Quartic linear search produced a step of 0.43019. Iteration 1 RMS(Cart)= 0.05729420 RMS(Int)= 0.00008456 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00008455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008455 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R2 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R3 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R4 3.29029 0.03503 0.12565 0.00480 0.13045 3.42074 R5 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R6 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R7 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R8 3.29029 0.03503 0.12565 0.00480 0.13045 3.42074 R9 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R10 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R11 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R12 3.29029 0.03503 0.12565 0.00480 0.13045 3.42074 R13 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R14 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R15 2.06682 0.00049 0.00187 0.00053 0.00240 2.06921 R16 3.29029 0.03503 0.12565 0.00480 0.13045 3.42074 A1 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A2 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A3 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A4 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A5 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A6 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A7 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A8 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A9 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A10 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A11 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A12 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A13 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A14 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A15 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A16 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A17 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A18 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A19 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A20 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A21 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A22 1.87858 0.00092 -0.01216 0.01336 0.00105 1.87963 A23 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A24 1.94169 -0.00087 0.01174 -0.01256 -0.00098 1.94070 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.035027 0.000450 NO RMS Force 0.007754 0.000300 NO Maximum Displacement 0.075933 0.001800 NO RMS Displacement 0.057293 0.001200 NO Predicted change in Energy=-2.436485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045105 1.045105 1.045105 2 1 0 1.690448 1.690448 0.440085 3 1 0 1.690448 0.440085 1.690448 4 1 0 0.440085 1.690448 1.690448 5 6 0 -1.045105 -1.045105 1.045105 6 1 0 -0.440085 -1.690448 1.690448 7 1 0 -1.690448 -0.440085 1.690448 8 1 0 -1.690448 -1.690448 0.440085 9 6 0 -1.045105 1.045105 -1.045105 10 1 0 -0.440085 1.690448 -1.690448 11 1 0 -1.690448 1.690448 -0.440085 12 1 0 -1.690448 0.440085 -1.690448 13 6 0 1.045105 -1.045105 -1.045105 14 1 0 1.690448 -0.440085 -1.690448 15 1 0 1.690448 -1.690448 -0.440085 16 1 0 0.440085 -1.690448 -1.690448 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094981 0.000000 3 H 1.094981 1.768280 0.000000 4 H 1.094981 1.768280 1.768280 0.000000 5 C 2.956004 3.915679 3.178916 3.178916 0.000000 6 H 3.178916 4.187246 3.013028 3.493587 1.094981 7 H 3.178916 4.187246 3.493587 3.013028 1.094981 8 H 3.915679 4.781308 4.187246 4.187246 1.094981 9 C 2.956004 3.178916 3.915679 3.178916 2.956004 10 H 3.178916 3.013028 4.187246 3.493587 3.915679 11 H 3.178916 3.493587 4.187246 3.013028 3.178916 12 H 3.915679 4.187246 4.781308 4.187246 3.178916 13 C 2.956004 3.178916 3.178916 3.915679 2.956004 14 H 3.178916 3.013028 3.493587 4.187246 3.915679 15 H 3.178916 3.493587 3.013028 4.187246 3.178916 16 H 3.915679 4.187246 4.187246 4.781308 3.178916 17 P 1.810175 2.430823 2.430823 2.430823 1.810175 6 7 8 9 10 6 H 0.000000 7 H 1.768280 0.000000 8 H 1.768280 1.768280 0.000000 9 C 3.915679 3.178916 3.178916 0.000000 10 H 4.781308 4.187246 4.187246 1.094981 0.000000 11 H 4.187246 3.013028 3.493587 1.094981 1.768280 12 H 4.187246 3.493587 3.013028 1.094981 1.768280 13 C 3.178916 3.915679 3.178916 2.956004 3.178916 14 H 4.187246 4.781308 4.187246 3.178916 3.013028 15 H 3.013028 4.187246 3.493587 3.915679 4.187246 16 H 3.493587 4.187246 3.013028 3.178916 3.493587 17 P 2.430823 2.430823 2.430823 1.810175 2.430823 11 12 13 14 15 11 H 0.000000 12 H 1.768280 0.000000 13 C 3.915679 3.178916 0.000000 14 H 4.187246 3.493587 1.094981 0.000000 15 H 4.781308 4.187246 1.094981 1.768280 0.000000 16 H 4.187246 3.013028 1.094981 1.768280 1.768280 17 P 2.430823 2.430823 1.810175 2.430823 2.430823 16 17 16 H 0.000000 17 P 2.430823 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045105 1.045105 1.045105 2 1 0 1.690448 1.690448 0.440085 3 1 0 1.690448 0.440085 1.690448 4 1 0 0.440085 1.690448 1.690448 5 6 0 -1.045105 -1.045105 1.045105 6 1 0 -0.440085 -1.690448 1.690448 7 1 0 -1.690448 -0.440085 1.690448 8 1 0 -1.690448 -1.690448 0.440085 9 6 0 -1.045105 1.045105 -1.045105 10 1 0 -0.440085 1.690448 -1.690448 11 1 0 -1.690448 1.690448 -0.440085 12 1 0 -1.690448 0.440085 -1.690448 13 6 0 1.045105 -1.045105 -1.045105 14 1 0 1.690448 -0.440085 -1.690448 15 1 0 1.690448 -1.690448 -0.440085 16 1 0 0.440085 -1.690448 -1.690448 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3140347 3.3140347 3.3140347 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 262.8039354711 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= 3.35D-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: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P(CH3)4_OPT_1.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) (T1) (T2) (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) (T1) (T2) (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) (T1) (T2) 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826262388 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005088296 0.005088296 0.005088296 2 1 -0.001475665 -0.001475665 -0.001891800 3 1 -0.001475665 -0.001891800 -0.001475665 4 1 -0.001891800 -0.001475665 -0.001475665 5 6 -0.005088296 -0.005088296 0.005088296 6 1 0.001891800 0.001475665 -0.001475665 7 1 0.001475665 0.001891800 -0.001475665 8 1 0.001475665 0.001475665 -0.001891800 9 6 -0.005088296 0.005088296 -0.005088296 10 1 0.001891800 -0.001475665 0.001475665 11 1 0.001475665 -0.001475665 0.001891800 12 1 0.001475665 -0.001891800 0.001475665 13 6 0.005088296 -0.005088296 -0.005088296 14 1 -0.001475665 0.001891800 0.001475665 15 1 -0.001475665 0.001475665 0.001891800 16 1 -0.001891800 0.001475665 0.001475665 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088296 RMS 0.002821132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819346 RMS 0.001508302 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.77D-03 DEPred=-2.44D-03 R= 3.60D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8323D-01 Trust test= 3.60D+00 RLast= 2.61D-01 DXMaxT set to 7.83D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05010 0.05010 0.05010 0.05010 0.08610 Eigenvalues --- 0.08610 0.08610 0.08610 0.08610 0.08610 Eigenvalues --- 0.08610 0.08610 0.08644 0.08644 0.08644 Eigenvalues --- 0.15808 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.16433 0.27869 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34892 0.73674 0.73674 0.73674 RFO step: Lambda=-1.11592207D-03 EMin= 5.00953592D-02 Quartic linear search produced a step of 0.01796. Iteration 1 RMS(Cart)= 0.01009111 RMS(Int)= 0.00013846 Iteration 2 RMS(Cart)= 0.00013704 RMS(Int)= 0.00006861 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006861 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R2 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R3 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R4 3.42074 0.00042 0.00234 0.00546 0.00780 3.42853 R5 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R6 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R7 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R8 3.42074 0.00042 0.00234 0.00546 0.00780 3.42853 R9 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R10 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R11 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R12 3.42074 0.00042 0.00234 0.00546 0.00780 3.42853 R13 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R14 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R15 2.06921 -0.00069 0.00004 -0.00193 -0.00189 2.06733 R16 3.42074 0.00042 0.00234 0.00546 0.00780 3.42853 A1 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A2 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A3 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A4 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A5 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A6 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A7 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A8 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A9 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A10 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A11 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A12 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A13 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A14 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A15 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A16 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A17 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A18 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A19 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A20 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A21 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A22 1.87963 0.00282 0.00002 0.01704 0.01693 1.89656 A23 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A24 1.94070 -0.00266 -0.00002 -0.01605 -0.01620 1.92451 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.002819 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.022211 0.001800 NO RMS Displacement 0.010176 0.001200 NO Predicted change in Energy=-5.609796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047488 1.047488 1.047488 2 1 0 1.685235 1.685235 0.428331 3 1 0 1.685235 0.428331 1.685235 4 1 0 0.428331 1.685235 1.685235 5 6 0 -1.047488 -1.047488 1.047488 6 1 0 -0.428331 -1.685235 1.685235 7 1 0 -1.685235 -0.428331 1.685235 8 1 0 -1.685235 -1.685235 0.428331 9 6 0 -1.047488 1.047488 -1.047488 10 1 0 -0.428331 1.685235 -1.685235 11 1 0 -1.685235 1.685235 -0.428331 12 1 0 -1.685235 0.428331 -1.685235 13 6 0 1.047488 -1.047488 -1.047488 14 1 0 1.685235 -0.428331 -1.685235 15 1 0 1.685235 -1.685235 -0.428331 16 1 0 0.428331 -1.685235 -1.685235 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093983 0.000000 3 H 1.093983 1.777531 0.000000 4 H 1.093983 1.777531 1.777531 0.000000 5 C 2.962743 3.913938 3.170574 3.170574 0.000000 6 H 3.170574 4.172175 2.989035 3.477635 1.093983 7 H 3.170574 4.172175 3.477635 2.989035 1.093983 8 H 3.913938 4.766566 4.172175 4.172175 1.093983 9 C 2.962743 3.170574 3.913938 3.170574 2.962743 10 H 3.170574 2.989035 4.172175 3.477635 3.913938 11 H 3.170574 3.477635 4.172175 2.989035 3.170574 12 H 3.913938 4.172175 4.766566 4.172175 3.170574 13 C 2.962743 3.170574 3.170574 3.913938 2.962743 14 H 3.170574 2.989035 3.477635 4.172175 3.913938 15 H 3.170574 3.477635 2.989035 4.172175 3.170574 16 H 3.913938 4.172175 4.172175 4.766566 3.170574 17 P 1.814302 2.421467 2.421467 2.421467 1.814302 6 7 8 9 10 6 H 0.000000 7 H 1.777531 0.000000 8 H 1.777531 1.777531 0.000000 9 C 3.913938 3.170574 3.170574 0.000000 10 H 4.766566 4.172175 4.172175 1.093983 0.000000 11 H 4.172175 2.989035 3.477635 1.093983 1.777531 12 H 4.172175 3.477635 2.989035 1.093983 1.777531 13 C 3.170574 3.913938 3.170574 2.962743 3.170574 14 H 4.172175 4.766566 4.172175 3.170574 2.989035 15 H 2.989035 4.172175 3.477635 3.913938 4.172175 16 H 3.477635 4.172175 2.989035 3.170574 3.477635 17 P 2.421467 2.421467 2.421467 1.814302 2.421467 11 12 13 14 15 11 H 0.000000 12 H 1.777531 0.000000 13 C 3.913938 3.170574 0.000000 14 H 4.172175 3.477635 1.093983 0.000000 15 H 4.766566 4.172175 1.093983 1.777531 0.000000 16 H 4.172175 2.989035 1.093983 1.777531 1.777531 17 P 2.421467 2.421467 1.814302 2.421467 2.421467 16 17 16 H 0.000000 17 P 2.421467 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047488 1.047488 1.047488 2 1 0 1.685235 1.685235 0.428331 3 1 0 1.685235 0.428331 1.685235 4 1 0 0.428331 1.685235 1.685235 5 6 0 -1.047488 -1.047488 1.047488 6 1 0 -0.428331 -1.685235 1.685235 7 1 0 -1.685235 -0.428331 1.685235 8 1 0 -1.685235 -1.685235 0.428331 9 6 0 -1.047488 1.047488 -1.047488 10 1 0 -0.428331 1.685235 -1.685235 11 1 0 -1.685235 1.685235 -0.428331 12 1 0 -1.685235 0.428331 -1.685235 13 6 0 1.047488 -1.047488 -1.047488 14 1 0 1.685235 -0.428331 -1.685235 15 1 0 1.685235 -1.685235 -0.428331 16 1 0 0.428331 -1.685235 -1.685235 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3115879 3.3115879 3.3115879 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 262.7466789859 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= 3.39D-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: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P(CH3)4_OPT_1.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826974286 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001508452 0.001508452 0.001508452 2 1 -0.000484491 -0.000484491 -0.000384637 3 1 -0.000484491 -0.000384637 -0.000484491 4 1 -0.000384637 -0.000484491 -0.000484491 5 6 -0.001508452 -0.001508452 0.001508452 6 1 0.000384637 0.000484491 -0.000484491 7 1 0.000484491 0.000384637 -0.000484491 8 1 0.000484491 0.000484491 -0.000384637 9 6 -0.001508452 0.001508452 -0.001508452 10 1 0.000384637 -0.000484491 0.000484491 11 1 0.000484491 -0.000484491 0.000384637 12 1 0.000484491 -0.000384637 0.000484491 13 6 0.001508452 -0.001508452 -0.001508452 14 1 -0.000484491 0.000384637 0.000484491 15 1 -0.000484491 0.000484491 0.000384637 16 1 -0.000384637 0.000484491 0.000484491 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508452 RMS 0.000825026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728324 RMS 0.000414848 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 Update second derivatives using D2CorX and points 3 4 5 DE= -7.12D-04 DEPred=-5.61D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 1.3172D+00 2.4871D-01 Trust test= 1.27D+00 RLast= 8.29D-02 DXMaxT set to 7.83D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05010 0.05010 0.05010 0.05010 0.08644 Eigenvalues --- 0.08644 0.08644 0.08730 0.08730 0.08730 Eigenvalues --- 0.08730 0.08730 0.08730 0.08730 0.08730 Eigenvalues --- 0.11647 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.16433 0.28127 Eigenvalues --- 0.34665 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.73674 0.73674 0.73674 RFO step: Lambda=-2.37818624D-06 EMin= 5.00953592D-02 Quartic linear search produced a step of 0.36224. Iteration 1 RMS(Cart)= 0.00342926 RMS(Int)= 0.00003832 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003506 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R2 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R3 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R4 3.42853 0.00027 0.00283 0.00077 0.00360 3.43213 R5 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R6 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R7 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R8 3.42853 0.00027 0.00283 0.00077 0.00360 3.43213 R9 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R10 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R11 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R12 3.42853 0.00027 0.00283 0.00077 0.00360 3.43213 R13 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R14 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R15 2.06733 -0.00035 -0.00068 -0.00064 -0.00133 2.06600 R16 3.42853 0.00027 0.00283 0.00077 0.00360 3.43213 A1 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A2 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A3 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A4 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A5 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A6 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A7 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A8 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A9 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A10 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A11 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A12 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A13 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A14 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A15 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A16 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A17 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A18 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A19 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A20 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A21 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A22 1.89656 0.00073 0.00613 -0.00007 0.00600 1.90256 A23 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A24 1.92451 -0.00071 -0.00587 0.00006 -0.00587 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.000728 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.007146 0.001800 NO RMS Displacement 0.003440 0.001200 NO Predicted change in Energy=-5.697533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965854 3.913612 3.168047 3.168047 0.000000 6 H 3.168047 4.166825 2.981016 3.472117 1.093280 7 H 3.168047 4.166825 3.472117 2.981016 1.093280 8 H 3.913612 4.761224 4.166825 4.166825 1.093280 9 C 2.965854 3.168047 3.913612 3.168047 2.965854 10 H 3.168047 2.981016 4.166825 3.472117 3.913612 11 H 3.168047 3.472117 4.166825 2.981016 3.168047 12 H 3.913612 4.166825 4.761224 4.166825 3.168047 13 C 2.965854 3.168047 3.168047 3.913612 2.965854 14 H 3.168047 2.981016 3.472117 4.166825 3.913612 15 H 3.168047 3.472117 2.981016 4.166825 3.168047 16 H 3.913612 4.166825 4.166825 4.761224 3.168047 17 P 1.816207 2.418172 2.418172 2.418172 1.816207 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.913612 3.168047 3.168047 0.000000 10 H 4.761224 4.166825 4.166825 1.093280 0.000000 11 H 4.166825 2.981016 3.472117 1.093280 1.780208 12 H 4.166825 3.472117 2.981016 1.093280 1.780208 13 C 3.168047 3.913612 3.168047 2.965854 3.168047 14 H 4.166825 4.761224 4.166825 3.168047 2.981016 15 H 2.981016 4.166825 3.472117 3.913612 4.166825 16 H 3.472117 4.166825 2.981016 3.168047 3.472117 17 P 2.418172 2.418172 2.418172 1.816207 2.418172 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.913612 3.168047 0.000000 14 H 4.166825 3.472117 1.093280 0.000000 15 H 4.761224 4.166825 1.093280 1.780208 0.000000 16 H 4.166825 2.981016 1.093280 1.780208 1.780208 17 P 2.418172 2.418172 1.816207 2.418172 2.418172 16 17 16 H 0.000000 17 P 2.418172 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095768 3.3095768 3.3095768 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 262.6999474783 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: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\acc_P(CH3)4_OPT_1.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030348 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027969 0.000027969 0.000027969 2 1 0.000004729 0.000004729 0.000000702 3 1 0.000004729 0.000000702 0.000004729 4 1 0.000000702 0.000004729 0.000004729 5 6 -0.000027969 -0.000027969 0.000027969 6 1 -0.000000702 -0.000004729 0.000004729 7 1 -0.000004729 -0.000000702 0.000004729 8 1 -0.000004729 -0.000004729 0.000000702 9 6 -0.000027969 0.000027969 -0.000027969 10 1 -0.000000702 0.000004729 -0.000004729 11 1 -0.000004729 0.000004729 -0.000000702 12 1 -0.000004729 0.000000702 -0.000004729 13 6 0.000027969 -0.000027969 -0.000027969 14 1 0.000004729 -0.000000702 -0.000004729 15 1 0.000004729 -0.000004729 -0.000000702 16 1 0.000000702 -0.000004729 -0.000004729 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027969 RMS 0.000013954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066042 RMS 0.000014916 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -5.61D-05 DEPred=-5.70D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.3172D+00 9.0932D-02 Trust test= 9.84D-01 RLast= 3.03D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05010 0.05010 0.05010 0.05010 0.08644 Eigenvalues --- 0.08644 0.08644 0.08773 0.08773 0.08773 Eigenvalues --- 0.08773 0.08773 0.08773 0.08773 0.08773 Eigenvalues --- 0.11777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.16433 0.27683 Eigenvalues --- 0.34618 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34782 0.34782 0.73674 0.73674 0.73674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.50310839D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00205 -0.00205 Iteration 1 RMS(Cart)= 0.00011171 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.49D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R2 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R3 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R4 3.43213 0.00007 0.00001 0.00025 0.00026 3.43239 R5 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R6 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R7 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R8 3.43213 0.00007 0.00001 0.00025 0.00026 3.43239 R9 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R10 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R11 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R12 3.43213 0.00007 0.00001 0.00025 0.00026 3.43239 R13 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R14 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R15 2.06600 0.00001 0.00000 0.00001 0.00001 2.06601 R16 3.43213 0.00007 0.00001 0.00025 0.00026 3.43239 A1 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A2 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A3 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A4 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A5 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A6 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A7 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A8 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A9 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A10 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A11 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A12 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A13 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A14 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A15 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A16 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A17 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A18 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A19 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A20 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A21 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A22 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A23 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A24 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.388638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8162 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8162 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8162 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8162 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0086 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0086 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.93 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0086 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.93 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.93 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0086 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0086 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.93 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0086 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.93 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.93 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0086 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0086 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.93 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0086 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.93 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.93 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0086 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0086 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.93 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0086 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.93 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.93 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) -60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 60.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 180.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 180.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 180.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 180.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 60.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965854 3.913612 3.168047 3.168047 0.000000 6 H 3.168047 4.166825 2.981016 3.472117 1.093280 7 H 3.168047 4.166825 3.472117 2.981016 1.093280 8 H 3.913612 4.761224 4.166825 4.166825 1.093280 9 C 2.965854 3.168047 3.913612 3.168047 2.965854 10 H 3.168047 2.981016 4.166825 3.472117 3.913612 11 H 3.168047 3.472117 4.166825 2.981016 3.168047 12 H 3.913612 4.166825 4.761224 4.166825 3.168047 13 C 2.965854 3.168047 3.168047 3.913612 2.965854 14 H 3.168047 2.981016 3.472117 4.166825 3.913612 15 H 3.168047 3.472117 2.981016 4.166825 3.168047 16 H 3.913612 4.166825 4.166825 4.761224 3.168047 17 P 1.816207 2.418172 2.418172 2.418172 1.816207 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.913612 3.168047 3.168047 0.000000 10 H 4.761224 4.166825 4.166825 1.093280 0.000000 11 H 4.166825 2.981016 3.472117 1.093280 1.780208 12 H 4.166825 3.472117 2.981016 1.093280 1.780208 13 C 3.168047 3.913612 3.168047 2.965854 3.168047 14 H 4.166825 4.761224 4.166825 3.168047 2.981016 15 H 2.981016 4.166825 3.472117 3.913612 4.166825 16 H 3.472117 4.166825 2.981016 3.168047 3.472117 17 P 2.418172 2.418172 2.418172 1.816207 2.418172 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.913612 3.168047 0.000000 14 H 4.166825 3.472117 1.093280 0.000000 15 H 4.761224 4.166825 1.093280 1.780208 0.000000 16 H 4.166825 2.981016 1.093280 1.780208 1.780208 17 P 2.418172 2.418172 1.816207 2.418172 2.418172 16 17 16 H 0.000000 17 P 2.418172 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048588 1.048588 1.048588 2 1 0 1.683347 1.683347 0.424550 3 1 0 1.683347 0.424550 1.683347 4 1 0 0.424550 1.683347 1.683347 5 6 0 -1.048588 -1.048588 1.048588 6 1 0 -0.424550 -1.683347 1.683347 7 1 0 -1.683347 -0.424550 1.683347 8 1 0 -1.683347 -1.683347 0.424550 9 6 0 -1.048588 1.048588 -1.048588 10 1 0 -0.424550 1.683347 -1.683347 11 1 0 -1.683347 1.683347 -0.424550 12 1 0 -1.683347 0.424550 -1.683347 13 6 0 1.048588 -1.048588 -1.048588 14 1 0 1.683347 -0.424550 -1.683347 15 1 0 1.683347 -1.683347 -0.424550 16 1 0 0.424550 -1.683347 -1.683347 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095768 3.3095768 3.3095768 ********************************************************************** 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 -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71631 0.71631 0.71631 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19114 2.19114 2.19114 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27348 4.27348 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484046 -0.016358 -0.016358 0.001670 0.000006 3 H 0.377514 -0.016358 0.484046 -0.016358 -0.001797 0.000785 4 H 0.377514 -0.016358 -0.016358 0.484046 -0.001797 -0.000137 5 C -0.032286 0.001670 -0.001797 -0.001797 5.135720 0.377514 6 H -0.001797 0.000006 0.000785 -0.000137 0.377514 0.484046 7 H -0.001797 0.000006 -0.000137 0.000785 0.377514 -0.016358 8 H 0.001670 -0.000029 0.000006 0.000006 0.377514 -0.016358 9 C -0.032286 -0.001797 0.001670 -0.001797 -0.032286 0.001670 10 H -0.001797 0.000785 0.000006 -0.000137 0.001670 -0.000029 11 H -0.001797 -0.000137 0.000006 0.000785 -0.001797 0.000006 12 H 0.001670 0.000006 -0.000029 0.000006 -0.001797 0.000006 13 C -0.032286 -0.001797 -0.001797 0.001670 -0.032286 -0.001797 14 H -0.001797 0.000785 -0.000137 0.000006 0.001670 0.000006 15 H -0.001797 -0.000137 0.000785 0.000006 -0.001797 0.000785 16 H 0.001670 0.000006 0.000006 -0.000029 -0.001797 -0.000137 17 P 0.345332 -0.021436 -0.021436 -0.021436 0.345332 -0.021436 7 8 9 10 11 12 1 C -0.001797 0.001670 -0.032286 -0.001797 -0.001797 0.001670 2 H 0.000006 -0.000029 -0.001797 0.000785 -0.000137 0.000006 3 H -0.000137 0.000006 0.001670 0.000006 0.000006 -0.000029 4 H 0.000785 0.000006 -0.001797 -0.000137 0.000785 0.000006 5 C 0.377514 0.377514 -0.032286 0.001670 -0.001797 -0.001797 6 H -0.016358 -0.016358 0.001670 -0.000029 0.000006 0.000006 7 H 0.484046 -0.016358 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016358 0.484046 -0.001797 0.000006 -0.000137 0.000785 9 C -0.001797 -0.001797 5.135720 0.377514 0.377514 0.377514 10 H 0.000006 0.000006 0.377514 0.484046 -0.016358 -0.016358 11 H 0.000785 -0.000137 0.377514 -0.016358 0.484046 -0.016358 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016358 0.484046 13 C 0.001670 -0.001797 -0.032286 -0.001797 0.001670 -0.001797 14 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 15 H 0.000006 -0.000137 0.001670 0.000006 -0.000029 0.000006 16 H 0.000006 0.000785 -0.001797 -0.000137 0.000006 0.000785 17 P -0.021436 -0.021436 0.345332 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 -0.001797 0.001670 0.345332 2 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 3 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 4 H 0.001670 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032286 0.001670 -0.001797 -0.001797 0.345332 6 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 7 H 0.001670 -0.000029 0.000006 0.000006 -0.021436 8 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 9 C -0.032286 -0.001797 0.001670 -0.001797 0.345332 10 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 11 H 0.001670 0.000006 -0.000029 0.000006 -0.021436 12 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 13 C 5.135720 0.377514 0.377514 0.377514 0.345332 14 H 0.377514 0.484046 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484046 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484046 -0.021436 17 P 0.345332 -0.021436 -0.021436 -0.021436 13.150764 Mulliken charges: 1 1 C -0.510963 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510963 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510963 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510963 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725138 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725138 Electronic spatial extent (au): = 603.0255 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= -31.2641 YY= -31.2641 ZZ= -31.2641 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= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8158 YYYY= -246.8158 ZZZZ= -246.8158 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3865 XXZZ= -74.3865 YYZZ= -74.3865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626999474783D+02 E-N=-1.693617517771D+03 KE= 4.978552847366D+02 Symmetry A KE= 2.853339621724D+02 Symmetry B1 KE= 7.084044085475D+01 Symmetry B2 KE= 7.084044085474D+01 Symmetry B3 KE= 7.084044085475D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|ACC2 12|09-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||1,1|C,1.0485877775,1.0485877775,1.0 485877775|H,1.6833470107,1.6833470107,0.4245499389|H,1.6833470107,0.42 45499389,1.6833470107|H,0.4245499389,1.6833470107,1.6833470107|C,-1.04 85877775,-1.0485877775,1.0485877775|H,-0.4245499389,-1.6833470107,1.68 33470107|H,-1.6833470107,-0.4245499389,1.6833470107|H,-1.6833470107,-1 .6833470107,0.4245499389|C,-1.0485877775,1.0485877775,-1.0485877775|H, -0.4245499389,1.6833470107,-1.6833470107|H,-1.6833470107,1.6833470107, -0.4245499389|H,-1.6833470107,0.4245499389,-1.6833470107|C,1.048587777 5,-1.0485877775,-1.0485877775|H,1.6833470107,-0.4245499389,-1.68334701 07|H,1.6833470107,-1.6833470107,-0.4245499389|H,0.4245499389,-1.683347 0107,-1.6833470107|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF= -500.8270303|RMSD=4.503e-009|RMSF=1.395e-005|Dipole=0.,0.,0.|Quadrupol e=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:44:27 2015.