Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4152. 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 06-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_P(C H3)4_optimisation_6-31G.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; -------------------------- kyh12_P(CH3)4_optimisation -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.52288 0.98039 0. C 1.12952 -0.73553 0. H 2.19952 -0.73554 0. H 0.77285 -1.23993 0.87365 H 0.77285 -1.23993 -0.87365 C 1.12955 1.83834 -1.48602 H 0.7713 2.84658 -1.487 H 2.19955 1.84002 -1.48505 H 0.77448 1.33281 -2.35967 C 1.12955 1.83834 1.48602 H 0.77301 2.84719 1.48595 H 0.77277 1.33402 2.35968 H 2.19955 1.83821 1.48609 C -1.29712 0.98041 0. H -1.6538 0.47611 -0.8737 H -1.6538 0.47593 0.8736 H -1.65378 1.98922 0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4713 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0001 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0002 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.9999 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.9999 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.9999 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0001 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.9999 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.1111 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.8889 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.8889 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 59.8889 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 179.8889 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.1111 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9921 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0079 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9921 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9921 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9921 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0079 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0079 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9921 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9921 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0059 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 59.9941 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 179.9941 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9941 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9941 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0059 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9941 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0059 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.522876 0.980392 0.000000 2 6 0 1.129522 -0.735528 0.000000 3 1 0 2.199522 -0.735540 -0.000003 4 1 0 0.772851 -1.239925 0.873653 5 1 0 0.772847 -1.239927 -0.873650 6 6 0 1.129553 1.838340 -1.486024 7 1 0 0.771302 2.846584 -1.487003 8 1 0 2.199551 1.840022 -1.485046 9 1 0 0.774478 1.332814 -2.359674 10 6 0 1.129553 1.838340 1.486024 11 1 0 0.773012 2.847191 1.485955 12 1 0 0.772767 1.334022 2.359675 13 1 0 2.199553 1.838207 1.486094 14 6 0 -1.297124 0.980415 0.000000 15 1 0 -1.653797 0.476106 -0.873703 16 1 0 -1.653797 0.475926 0.873600 17 1 0 -1.653779 1.989225 0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399076 1.070000 0.000000 4 H 2.399076 1.070000 1.747303 0.000000 5 H 2.399076 1.070000 1.747303 1.747303 0.000000 6 C 1.820000 2.972047 3.158790 3.895001 3.158793 7 H 2.399076 3.895000 4.133110 4.719349 4.132285 8 H 2.399076 3.159712 2.973024 4.133401 3.448967 9 H 2.399076 3.157872 3.446286 4.131996 2.971071 10 C 1.820000 2.972047 3.158793 3.158790 3.895001 11 H 2.399076 3.895001 4.132670 4.132727 4.719350 12 H 2.399076 3.158857 3.447723 2.972115 4.132748 13 H 2.399076 3.158726 2.971979 3.447530 4.132649 14 C 1.820000 2.972048 3.895001 3.158793 3.158791 15 H 2.399076 3.158841 4.132736 3.447700 2.972099 16 H 2.399076 3.158743 4.132662 2.971997 3.447555 17 H 2.399076 3.895001 4.719350 4.132678 4.132720 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.972048 3.159713 3.157872 3.895001 0.000000 11 H 3.158727 2.972958 3.446193 4.133062 1.070000 12 H 3.895001 4.133374 4.132025 4.719350 1.070000 13 H 3.158858 3.449062 2.971141 4.132335 1.070000 14 C 2.972048 3.157872 3.895000 3.159713 2.972048 15 H 3.158743 3.446216 4.133073 2.972974 3.895001 16 H 3.895001 4.132017 4.719349 4.133381 3.158840 17 H 3.158841 2.971122 4.132322 3.449038 3.158743 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 3.158857 3.158726 3.895001 0.000000 15 H 4.132727 4.132670 4.719350 1.070000 0.000000 16 H 3.447793 2.972029 4.132706 1.070000 1.747303 17 H 2.972065 3.447461 4.132691 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 -1.320804 -1.252145 -0.002938 3 1 0 -0.885594 -2.229638 -0.001973 4 1 0 -1.928609 -1.131476 0.869364 5 1 0 -1.924725 -1.131473 -0.877934 6 6 0 1.033839 -0.205253 -1.483728 7 1 0 1.809191 0.532127 -1.482982 8 1 0 1.470593 -1.182055 -1.481778 9 1 0 0.429539 -0.086501 -2.358725 10 6 0 1.027227 -0.205253 1.488313 11 1 0 1.803827 0.530811 1.489971 12 1 0 0.419447 -0.084446 2.360614 13 1 0 1.462327 -1.182794 1.489351 14 6 0 -0.740263 1.662651 -0.001647 15 1 0 -1.344100 1.783358 -0.876696 16 1 0 -1.348151 1.783285 0.870603 17 1 0 0.036254 2.398802 0.000185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161003 3.3161000 3.3160989 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7075033643 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.45D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.822749373 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34212 -10.37086 -10.37086 -10.37086 -10.37086 Alpha occ. eigenvalues -- -6.80775 -4.96927 -4.96927 -4.96927 -0.99534 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73699 -0.63833 Alpha occ. eigenvalues -- -0.63833 -0.63833 -0.60845 -0.60845 -0.58544 Alpha occ. eigenvalues -- -0.58544 -0.58544 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10832 -0.10832 -0.10832 -0.09846 -0.05411 Alpha virt. eigenvalues -- -0.03509 -0.03509 -0.03508 -0.03367 -0.03367 Alpha virt. eigenvalues -- 0.00973 0.00973 0.00973 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19819 0.19819 0.19819 0.24169 Alpha virt. eigenvalues -- 0.24169 0.30161 0.43604 0.43604 0.43604 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47429 0.56802 Alpha virt. eigenvalues -- 0.56802 0.56802 0.56946 0.56947 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73166 0.75249 Alpha virt. eigenvalues -- 0.75249 0.83466 0.83466 0.83466 1.10285 Alpha virt. eigenvalues -- 1.10285 1.10285 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23406 1.30544 1.30544 1.50023 1.50023 Alpha virt. eigenvalues -- 1.50023 1.75463 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96713 1.96713 1.96713 1.97726 Alpha virt. eigenvalues -- 1.97726 1.97726 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43853 2.49598 2.49599 2.49599 2.65666 Alpha virt. eigenvalues -- 2.65666 2.69946 2.69946 2.69946 2.71831 Alpha virt. eigenvalues -- 2.71831 2.71831 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28714 Alpha virt. eigenvalues -- 3.28714 3.29304 3.29304 3.29304 3.35082 Alpha virt. eigenvalues -- 4.26290 4.27592 4.27593 4.27593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.172928 0.345996 -0.022389 -0.022389 -0.022388 0.346006 2 C 0.345996 5.118047 0.381926 0.381923 0.381922 -0.031708 3 H -0.022389 0.381926 0.480441 -0.016514 -0.016514 -0.001805 4 H -0.022389 0.381923 -0.016514 0.480445 -0.016515 0.001702 5 H -0.022388 0.381922 -0.016514 -0.016515 0.480445 -0.001809 6 C 0.346006 -0.031708 -0.001805 0.001702 -0.001809 5.118069 7 H -0.022388 0.001703 0.000006 -0.000031 0.000006 0.381923 8 H -0.022389 -0.001802 0.000797 0.000006 -0.000151 0.381922 9 H -0.022389 -0.001813 -0.000153 0.000006 0.000801 0.381922 10 C 0.346006 -0.031709 -0.001807 -0.001806 0.001702 -0.031709 11 H -0.022389 0.001703 0.000006 0.000006 -0.000031 -0.001806 12 H -0.022389 -0.001807 -0.000152 0.000799 0.000006 0.001703 13 H -0.022387 -0.001807 0.000799 -0.000152 0.000006 -0.001809 14 C 0.346003 -0.031709 0.001702 -0.001808 -0.001807 -0.031709 15 H -0.022391 -0.001807 0.000006 -0.000152 0.000799 -0.001806 16 H -0.022389 -0.001807 0.000006 0.000799 -0.000152 0.001703 17 H -0.022387 0.001702 -0.000031 0.000006 0.000006 -0.001809 7 8 9 10 11 12 1 P -0.022388 -0.022389 -0.022389 0.346006 -0.022389 -0.022389 2 C 0.001703 -0.001802 -0.001813 -0.031709 0.001703 -0.001807 3 H 0.000006 0.000797 -0.000153 -0.001807 0.000006 -0.000152 4 H -0.000031 0.000006 0.000006 -0.001806 0.000006 0.000799 5 H 0.000006 -0.000151 0.000801 0.001702 -0.000031 0.000006 6 C 0.381923 0.381922 0.381922 -0.031709 -0.001806 0.001703 7 H 0.480434 -0.016513 -0.016513 -0.001802 0.000797 0.000006 8 H -0.016513 0.480437 -0.016514 -0.001812 -0.000153 0.000006 9 H -0.016513 -0.016514 0.480437 0.001703 0.000006 -0.000031 10 C -0.001802 -0.001812 0.001703 5.118069 0.381925 0.381922 11 H 0.000797 -0.000153 0.000006 0.381925 0.480434 -0.016513 12 H 0.000006 0.000006 -0.000031 0.381922 -0.016513 0.480437 13 H -0.000151 0.000801 0.000006 0.381920 -0.016513 -0.016514 14 C -0.001813 0.001703 -0.001802 -0.031709 -0.001807 -0.001807 15 H -0.000153 0.000006 0.000797 0.001703 0.000006 0.000006 16 H 0.000006 -0.000031 0.000006 -0.001808 -0.000152 0.000799 17 H 0.000801 0.000006 -0.000151 -0.001807 0.000799 -0.000152 13 14 15 16 17 1 P -0.022387 0.346003 -0.022391 -0.022389 -0.022387 2 C -0.001807 -0.031709 -0.001807 -0.001807 0.001702 3 H 0.000799 0.001702 0.000006 0.000006 -0.000031 4 H -0.000152 -0.001808 -0.000152 0.000799 0.000006 5 H 0.000006 -0.001807 0.000799 -0.000152 0.000006 6 C -0.001809 -0.031709 -0.001806 0.001703 -0.001809 7 H -0.000151 -0.001813 -0.000153 0.000006 0.000801 8 H 0.000801 0.001703 0.000006 -0.000031 0.000006 9 H 0.000006 -0.001802 0.000797 0.000006 -0.000151 10 C 0.381920 -0.031709 0.001703 -0.001808 -0.001807 11 H -0.016513 -0.001807 0.000006 -0.000152 0.000799 12 H -0.016514 -0.001807 0.000006 0.000799 -0.000152 13 H 0.480437 0.001703 -0.000031 0.000006 0.000006 14 C 0.001703 5.118062 0.381924 0.381923 0.381921 15 H -0.000031 0.381924 0.480437 -0.016513 -0.016514 16 H 0.000006 0.381923 -0.016513 0.480438 -0.016514 17 H 0.000006 0.381921 -0.016514 -0.016514 0.480439 Mulliken charges: 1 1 P 0.711726 2 C -0.508954 3 H 0.193677 4 H 0.193676 5 H 0.193674 6 C -0.508979 7 H 0.193682 8 H 0.193682 9 H 0.193682 10 C -0.508979 11 H 0.193683 12 H 0.193682 13 H 0.193681 14 C -0.508972 15 H 0.193682 16 H 0.193680 17 H 0.193679 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711726 2 C 0.072073 6 C 0.072067 10 C 0.072067 14 C 0.072068 Electronic spatial extent (au): = 600.2140 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= -31.2411 YY= -31.2411 ZZ= -31.2411 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= -0.2334 YYY= 1.1688 ZZZ= 0.0133 XYY= -1.7933 XXY= -0.7635 XXZ= -0.0102 XZZ= 2.0270 YZZ= -0.4051 YYZ= -0.0031 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9294 YYYY= -232.5385 ZZZZ= -233.3433 XXXY= 4.0527 XXXZ= -0.0441 YYYX= -1.9041 YYYZ= -0.0130 ZZZX= 0.0242 ZZZY= -0.0055 XXYY= -75.2648 XXZZ= -74.4598 YYZZ= -84.8509 XXYZ= 0.0185 YYXZ= 0.0199 ZZXY= -2.1488 N-N= 2.637075033643D+02 E-N=-1.695834045094D+03 KE= 4.982226696318D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001294 -0.000058614 0.000000116 2 6 -0.006067781 0.017209042 0.000001195 3 1 0.016261560 -0.000586122 -0.000000084 4 1 -0.005141259 -0.008157585 0.013110808 5 1 -0.005142271 -0.008157018 -0.013110137 6 6 -0.006078979 -0.008580818 0.014877658 7 1 -0.005163037 0.015425802 -0.000520611 8 1 0.016265385 0.000319626 -0.000498521 9 1 -0.005124506 -0.007287393 -0.013623310 10 6 -0.006081563 -0.008578948 -0.014877539 11 1 -0.005141325 0.015433714 0.000507626 12 1 -0.005146596 -0.007272037 0.013623158 13 1 0.016265140 0.000296360 0.000511441 14 6 0.018226390 -0.000005434 -0.000001343 15 1 -0.005977604 -0.007566723 -0.013110807 16 1 -0.005976934 -0.007569847 0.013108830 17 1 -0.005975325 0.015135993 0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.018226390 RMS 0.009401294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016266893 RMS 0.006230609 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05282 Eigenvalues --- 0.05282 0.05282 0.06152 0.06152 0.06152 Eigenvalues --- 0.06152 0.06152 0.06152 0.06152 0.06152 Eigenvalues --- 0.14671 0.14671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24602 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.39053100D-03 EMin= 8.99690550D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636196 RMS(Int)= 0.00003668 Iteration 2 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43930 -0.00032 0.00000 -0.00126 -0.00126 3.43804 R2 3.43930 -0.00028 0.00000 -0.00111 -0.00111 3.43819 R3 3.43930 -0.00028 0.00000 -0.00112 -0.00112 3.43819 R4 3.43930 -0.00030 0.00000 -0.00117 -0.00117 3.43814 R5 2.02201 0.01626 0.00000 0.04271 0.04271 2.06472 R6 2.02201 0.01627 0.00000 0.04273 0.04273 2.06473 R7 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R8 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R9 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R10 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R11 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R12 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R13 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R14 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R15 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R16 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 A1 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A2 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A3 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A4 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A5 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91060 A6 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91060 A7 1.91063 0.00059 0.00000 0.00353 0.00352 1.91416 A8 1.91063 0.00060 0.00000 0.00354 0.00353 1.91416 A9 1.91063 0.00059 0.00000 0.00353 0.00352 1.91416 A10 1.91063 -0.00059 0.00000 -0.00353 -0.00354 1.90709 A11 1.91063 -0.00059 0.00000 -0.00353 -0.00354 1.90710 A12 1.91063 -0.00059 0.00000 -0.00353 -0.00354 1.90709 A13 1.91063 0.00059 0.00000 0.00352 0.00352 1.91415 A14 1.91063 0.00060 0.00000 0.00354 0.00354 1.91417 A15 1.91063 0.00060 0.00000 0.00357 0.00356 1.91419 A16 1.91063 -0.00060 0.00000 -0.00356 -0.00357 1.90707 A17 1.91063 -0.00060 0.00000 -0.00353 -0.00354 1.90709 A18 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A19 1.91063 0.00059 0.00000 0.00353 0.00352 1.91415 A20 1.91063 0.00060 0.00000 0.00356 0.00356 1.91419 A21 1.91063 0.00060 0.00000 0.00354 0.00353 1.91417 A22 1.91063 -0.00060 0.00000 -0.00353 -0.00354 1.90709 A23 1.91063 -0.00060 0.00000 -0.00356 -0.00357 1.90707 A24 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A25 1.91063 0.00060 0.00000 0.00356 0.00356 1.91419 A26 1.91063 0.00060 0.00000 0.00356 0.00355 1.91418 A27 1.91063 0.00059 0.00000 0.00349 0.00349 1.91412 A28 1.91063 -0.00060 0.00000 -0.00352 -0.00352 1.90711 A29 1.91063 -0.00060 0.00000 -0.00355 -0.00356 1.90708 A30 1.91063 -0.00060 0.00000 -0.00355 -0.00355 1.90708 D1 1.04720 0.00000 0.00000 -0.00004 -0.00004 1.04716 D2 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D3 -1.04720 0.00000 0.00000 -0.00004 -0.00004 -1.04724 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D9 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04718 D10 3.13965 0.00001 0.00000 0.00025 0.00025 3.13991 D11 -1.04914 0.00000 0.00000 0.00022 0.00022 -1.04892 D12 1.04526 0.00001 0.00000 0.00024 0.00024 1.04550 D13 -1.04914 0.00001 0.00000 0.00027 0.00027 -1.04887 D14 1.04526 0.00001 0.00000 0.00023 0.00023 1.04549 D15 3.13965 0.00001 0.00000 0.00026 0.00026 3.13991 D16 1.04526 0.00000 0.00000 0.00015 0.00015 1.04541 D17 3.13965 0.00000 0.00000 0.00012 0.00012 3.13977 D18 -1.04914 0.00000 0.00000 0.00014 0.00014 -1.04900 D19 3.14145 0.00000 0.00000 -0.00008 -0.00008 3.14138 D20 -1.04734 0.00000 0.00000 -0.00006 -0.00006 -1.04740 D21 1.04706 0.00000 0.00000 -0.00004 -0.00004 1.04702 D22 1.04706 0.00000 0.00000 -0.00009 -0.00009 1.04697 D23 3.14146 0.00000 0.00000 -0.00008 -0.00008 3.14138 D24 -1.04734 0.00000 0.00000 -0.00006 -0.00006 -1.04740 D25 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04731 D26 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D27 3.14145 0.00000 0.00000 0.00005 0.00005 3.14151 D28 -1.04730 0.00000 0.00000 -0.00003 -0.00003 -1.04733 D29 1.04709 0.00000 0.00000 0.00002 0.00002 1.04711 D30 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D31 1.04709 0.00000 0.00000 0.00004 0.00004 1.04713 D32 3.14149 0.00001 0.00000 0.00009 0.00009 3.14158 D33 -1.04730 0.00000 0.00000 0.00006 0.00006 -1.04724 D34 3.14149 -0.00001 0.00000 -0.00010 -0.00010 3.14139 D35 -1.04730 0.00000 0.00000 -0.00005 -0.00005 -1.04735 D36 1.04709 0.00000 0.00000 -0.00008 -0.00008 1.04702 Item Value Threshold Converged? Maximum Force 0.016267 0.000450 NO RMS Force 0.006231 0.000300 NO Maximum Displacement 0.042386 0.001800 NO RMS Displacement 0.016365 0.001200 NO Predicted change in Energy=-4.288444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.522870 0.980289 0.000000 2 6 0 1.129357 -0.734980 0.000010 3 1 0 2.221951 -0.738802 0.000001 4 1 0 0.766993 -1.253252 0.891010 5 1 0 0.766975 -1.253261 -0.890978 6 6 0 1.129335 1.838044 -1.485500 7 1 0 0.765485 2.868280 -1.489668 8 1 0 2.221937 1.841556 -1.487937 9 1 0 0.768437 1.324584 -2.379878 10 6 0 1.129317 1.838055 1.485500 11 1 0 0.767066 2.868859 1.488681 12 1 0 0.766809 1.325729 2.379877 13 1 0 2.221920 1.839871 1.488925 14 6 0 -1.296513 0.980390 -0.000009 15 1 0 -1.664399 0.466118 -0.891062 16 1 0 -1.664402 0.465929 0.890932 17 1 0 -1.664249 2.009255 0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819333 0.000000 3 H 2.417055 1.092601 0.000000 4 H 2.417065 1.092609 1.781982 0.000000 5 H 2.417059 1.092609 1.781983 1.781988 0.000000 6 C 1.819410 2.971059 3.168700 3.916019 3.168742 7 H 2.417123 3.915996 4.165507 4.759691 4.164797 8 H 2.417140 3.169583 2.978625 4.165824 3.471479 9 H 2.417160 3.167953 3.469018 4.164607 2.976929 10 C 1.819409 2.971059 3.168715 3.168735 3.916015 11 H 2.417126 3.915999 4.165102 4.165214 4.759689 12 H 2.417157 3.168869 3.470380 2.977896 4.165294 13 H 2.417137 3.168662 2.977658 3.470119 4.165125 14 C 1.819383 2.971084 3.916020 3.168775 3.168755 15 H 2.417128 3.168867 4.165279 3.470401 2.977893 16 H 2.417123 3.168756 4.165199 2.977796 3.470218 17 H 2.417077 3.916000 4.759661 4.165167 4.165198 6 7 8 9 10 6 C 0.000000 7 H 1.092607 0.000000 8 H 1.092611 1.781970 0.000000 9 H 1.092612 1.781987 1.781988 0.000000 10 C 2.971000 3.169442 3.167831 3.915997 0.000000 11 H 3.168528 2.978350 3.468754 4.165397 1.092607 12 H 3.915996 4.165675 4.164547 4.759755 1.092612 13 H 3.168745 3.471433 2.976862 4.164825 1.092611 14 C 2.971025 3.167815 3.915997 3.169584 2.971023 15 H 3.168673 3.468869 4.165537 2.978629 3.916006 16 H 3.916005 4.164481 4.759727 4.165836 3.168770 17 H 3.168662 2.976732 4.164710 3.471458 3.168554 11 12 13 14 15 11 H 0.000000 12 H 1.781987 0.000000 13 H 1.781970 1.781989 0.000000 14 C 3.168733 3.168662 3.915994 0.000000 15 H 4.165136 4.165182 4.759728 1.092607 0.000000 16 H 3.470362 2.977751 4.165191 1.092606 1.781994 17 H 2.977598 3.469957 4.165046 1.092608 1.781975 16 17 16 H 0.000000 17 H 1.781976 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000059 0.000037 -0.000001 2 6 0 -1.794283 0.301254 0.000827 3 1 0 -2.327212 -0.651641 0.042708 4 1 0 -2.065572 0.904614 0.870399 5 1 0 -2.078326 0.833496 -0.910124 6 6 0 0.445586 -1.004868 -1.449767 7 1 0 1.523010 -1.186322 -1.454408 8 1 0 -0.080949 -1.961421 -1.410216 9 1 0 0.165016 -0.476394 -2.363986 10 6 0 0.466871 -0.886253 1.518787 11 1 0 1.544068 -1.069086 1.521559 12 1 0 0.200876 -0.285514 2.391805 13 1 0 -0.061108 -1.841752 1.564173 14 6 0 0.881894 1.589828 -0.069846 15 1 0 0.604025 2.124934 -0.981021 16 1 0 0.616617 2.196167 0.799504 17 1 0 1.960033 1.412604 -0.070382 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3025315 3.3024666 3.3024351 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4784598931 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.43D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_P(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894746 0.018969 0.004709 0.446148 Ang= 53.05 deg. 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 canonical form, NReq=48791656. 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) = -500.826971352 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012569 0.000034304 -0.000015201 2 6 -0.000836978 0.002346210 0.000003884 3 1 0.000364003 -0.000486496 -0.000002017 4 1 0.000110844 -0.000573611 0.000151795 5 1 0.000109600 -0.000575167 -0.000152924 6 6 -0.000835842 -0.001188260 0.002045713 7 1 0.000112501 0.000420997 -0.000421765 8 1 0.000355484 0.000237109 -0.000421733 9 1 0.000104940 0.000157656 -0.000569770 10 6 -0.000825160 -0.001184818 -0.002042024 11 1 0.000108140 0.000419900 0.000420908 12 1 0.000112214 0.000156227 0.000573352 13 1 0.000355523 0.000240319 0.000417722 14 6 0.002506930 -0.000000045 0.000008460 15 1 -0.000580177 -0.000091698 -0.000151032 16 1 -0.000576161 -0.000088526 0.000152759 17 1 -0.000573290 0.000175901 0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506930 RMS 0.000759389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779626 RMS 0.000347174 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-4.29D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4709D-01 Trust test= 9.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05281 0.05283 0.06116 0.06116 0.06116 Eigenvalues --- 0.06116 0.06116 0.06116 0.06116 0.06116 Eigenvalues --- 0.14671 0.14671 0.15798 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24530 Eigenvalues --- 0.24602 0.24602 0.24602 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37613 RFO step: Lambda=-4.74453130D-05 EMin= 8.99690216D-03 Quartic linear search produced a step of 0.03025. Iteration 1 RMS(Cart)= 0.00155901 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43804 -0.00075 -0.00004 -0.00313 -0.00317 3.43487 R2 3.43819 -0.00078 -0.00003 -0.00324 -0.00327 3.43491 R3 3.43819 -0.00077 -0.00003 -0.00320 -0.00324 3.43495 R4 3.43814 -0.00078 -0.00004 -0.00323 -0.00326 3.43487 R5 2.06472 0.00037 0.00129 0.00001 0.00130 2.06602 R6 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06602 R7 2.06473 0.00036 0.00129 -0.00001 0.00129 2.06602 R8 2.06473 0.00036 0.00129 0.00000 0.00129 2.06602 R9 2.06474 0.00036 0.00129 -0.00001 0.00128 2.06602 R10 2.06474 0.00036 0.00129 -0.00002 0.00128 2.06601 R11 2.06473 0.00036 0.00129 0.00000 0.00129 2.06602 R12 2.06474 0.00036 0.00129 -0.00001 0.00129 2.06602 R13 2.06474 0.00036 0.00129 -0.00002 0.00127 2.06601 R14 2.06473 0.00036 0.00129 0.00000 0.00130 2.06602 R15 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 R16 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 A1 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A2 1.91067 0.00000 0.00000 -0.00005 -0.00005 1.91062 A3 1.91071 0.00000 0.00000 -0.00002 -0.00002 1.91069 A4 1.91055 0.00000 0.00000 0.00004 0.00003 1.91059 A5 1.91060 0.00000 0.00000 0.00007 0.00007 1.91067 A6 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A7 1.91416 0.00050 0.00011 0.00311 0.00321 1.91737 A8 1.91416 0.00050 0.00011 0.00313 0.00323 1.91739 A9 1.91416 0.00050 0.00011 0.00314 0.00324 1.91739 A10 1.90709 -0.00050 -0.00011 -0.00315 -0.00326 1.90383 A11 1.90710 -0.00050 -0.00011 -0.00316 -0.00327 1.90383 A12 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A13 1.91415 0.00050 0.00011 0.00316 0.00326 1.91741 A14 1.91417 0.00049 0.00011 0.00308 0.00318 1.91735 A15 1.91419 0.00050 0.00011 0.00311 0.00321 1.91740 A16 1.90707 -0.00050 -0.00011 -0.00314 -0.00325 1.90381 A17 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A18 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A19 1.91415 0.00050 0.00011 0.00311 0.00321 1.91737 A20 1.91419 0.00050 0.00011 0.00312 0.00323 1.91742 A21 1.91417 0.00049 0.00011 0.00311 0.00321 1.91737 A22 1.90709 -0.00050 -0.00011 -0.00316 -0.00327 1.90382 A23 1.90707 -0.00050 -0.00011 -0.00312 -0.00323 1.90384 A24 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A25 1.91419 0.00050 0.00011 0.00312 0.00323 1.91741 A26 1.91418 0.00050 0.00011 0.00312 0.00322 1.91740 A27 1.91412 0.00049 0.00011 0.00310 0.00320 1.91732 A28 1.90711 -0.00050 -0.00011 -0.00316 -0.00328 1.90383 A29 1.90708 -0.00050 -0.00011 -0.00312 -0.00323 1.90384 A30 1.90708 -0.00050 -0.00011 -0.00312 -0.00324 1.90385 D1 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04714 D2 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D3 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D4 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D8 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D9 1.04718 0.00000 0.00000 0.00005 0.00005 1.04724 D10 3.13991 0.00000 0.00001 0.00032 0.00033 3.14023 D11 -1.04892 0.00000 0.00001 0.00033 0.00033 -1.04859 D12 1.04550 0.00000 0.00001 0.00030 0.00031 1.04580 D13 -1.04887 0.00000 0.00001 0.00026 0.00027 -1.04860 D14 1.04549 0.00000 0.00001 0.00026 0.00027 1.04576 D15 3.13991 0.00000 0.00001 0.00024 0.00025 3.14015 D16 1.04541 0.00000 0.00000 0.00033 0.00033 1.04574 D17 3.13977 0.00000 0.00000 0.00033 0.00034 3.14011 D18 -1.04900 0.00000 0.00000 0.00031 0.00031 -1.04869 D19 3.14138 0.00000 0.00000 0.00005 0.00005 3.14142 D20 -1.04740 0.00000 0.00000 0.00003 0.00003 -1.04737 D21 1.04702 0.00000 0.00000 0.00003 0.00003 1.04704 D22 1.04697 0.00000 0.00000 0.00010 0.00009 1.04706 D23 3.14138 0.00000 0.00000 0.00008 0.00008 3.14145 D24 -1.04740 0.00000 0.00000 0.00008 0.00007 -1.04732 D25 -1.04731 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D26 1.04710 0.00000 0.00000 -0.00003 -0.00003 1.04707 D27 3.14151 0.00000 0.00000 -0.00003 -0.00003 3.14148 D28 -1.04733 0.00000 0.00000 0.00002 0.00002 -1.04731 D29 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D30 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D31 1.04713 0.00000 0.00000 0.00001 0.00001 1.04715 D32 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D33 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D34 3.14139 0.00000 0.00000 0.00010 0.00010 3.14148 D35 -1.04735 0.00000 0.00000 0.00008 0.00007 -1.04728 D36 1.04702 0.00000 0.00000 0.00009 0.00008 1.04710 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.003528 0.001800 NO RMS Displacement 0.001559 0.001200 NO Predicted change in Energy=-2.676244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.522839 0.980346 -0.000029 2 6 0 1.128802 -0.733329 0.000013 3 1 0 2.222068 -0.740641 0.000024 4 1 0 0.767885 -1.254851 0.890537 5 1 0 0.767908 -1.254889 -0.890500 6 6 0 1.128778 1.837239 -1.484120 7 1 0 0.766660 2.868791 -1.491254 8 1 0 2.222042 1.842200 -1.489701 9 1 0 0.769094 1.325963 -2.381059 10 6 0 1.128710 1.837255 1.484103 11 1 0 0.767862 2.869260 1.490383 12 1 0 0.767661 1.326926 2.381040 13 1 0 2.221969 1.840841 1.490561 14 6 0 -1.294818 0.980371 -0.000004 15 1 0 -1.666248 0.466315 -0.890551 16 1 0 -1.666207 0.466191 0.890480 17 1 0 -1.666115 2.008675 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817657 0.000000 3 H 2.418508 1.093291 0.000000 4 H 2.418525 1.093288 1.781032 0.000000 5 H 2.418527 1.093290 1.781030 1.781037 0.000000 6 C 1.817678 2.968244 3.169138 3.915388 3.169206 7 H 2.418559 3.915392 4.167749 4.762075 4.167211 8 H 2.418513 3.169822 2.981669 4.167953 3.473544 9 H 2.418553 3.168530 3.471533 4.167007 2.980363 10 C 1.817697 2.968236 3.169144 3.169169 3.915389 11 H 2.418545 3.915371 4.167406 4.167506 4.762059 12 H 2.418584 3.169285 3.472661 2.981136 4.167583 13 H 2.418544 3.169086 2.980899 3.472420 4.167409 14 C 1.817656 2.968282 3.915402 3.169231 3.169259 15 H 2.418545 3.169315 4.167598 3.472707 2.981218 16 H 2.418529 3.169204 4.167498 2.981072 3.472596 17 H 2.418467 3.915374 4.762008 4.167479 4.167547 6 7 8 9 10 6 C 0.000000 7 H 1.093289 0.000000 8 H 1.093289 1.781019 0.000000 9 H 1.093287 1.781033 1.781032 0.000000 10 C 2.968223 3.169842 3.168424 3.915383 0.000000 11 H 3.169069 2.981638 3.471368 4.167714 1.093291 12 H 3.915391 4.167975 4.166938 4.762100 1.093292 13 H 3.169197 3.473591 2.980263 4.167180 1.093284 14 C 2.968273 3.168541 3.915386 3.169952 2.968217 15 H 3.169216 3.471567 4.167834 2.981863 3.915386 16 H 3.915411 4.167012 4.762052 4.168078 3.169190 17 H 3.169174 2.980313 4.167124 3.473637 3.169033 11 12 13 14 15 11 H 0.000000 12 H 1.781028 0.000000 13 H 1.781031 1.781031 0.000000 14 C 3.169196 3.169115 3.915353 0.000000 15 H 4.167480 4.167479 4.762064 1.093292 0.000000 16 H 3.472653 2.980999 4.167455 1.093285 1.781031 17 H 2.980917 3.472325 4.167363 1.093285 1.781037 16 17 16 H 0.000000 17 H 1.781032 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000001 0.000021 -0.000038 2 6 0 -1.166413 1.376273 -0.222040 3 1 0 -2.085246 1.178071 0.336303 4 1 0 -0.719335 2.304635 0.143396 5 1 0 -1.409638 1.489676 -1.281882 6 6 0 -0.753513 -1.537321 -0.610570 7 1 0 -0.056357 -2.369508 -0.481269 8 1 0 -1.669793 -1.748750 -0.052888 9 1 0 -0.996290 -1.436025 -1.671736 10 6 0 0.396932 -0.179087 1.764725 11 1 0 1.098397 -1.005766 1.905553 12 1 0 0.850909 0.742505 2.138705 13 1 0 -0.515207 -0.383811 2.331612 14 6 0 1.522998 0.340117 -0.932072 15 1 0 1.291473 0.448952 -1.995011 16 1 0 1.981658 1.264038 -0.569757 17 1 0 2.229394 -0.484228 -0.802714 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3056337 3.3055831 3.3055385 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5627289418 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_P(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890427 0.282292 -0.092941 0.344691 Ang= 54.15 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827010940 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007090 0.000001487 0.000021987 2 6 -0.000241103 0.000680786 -0.000002998 3 1 -0.000029703 -0.000121518 0.000002182 4 1 0.000064804 -0.000089088 -0.000060528 5 1 0.000067985 -0.000090751 0.000058457 6 6 -0.000239865 -0.000341195 0.000591323 7 1 0.000067826 -0.000004612 -0.000103332 8 1 -0.000026678 0.000057541 -0.000108360 9 1 0.000064831 0.000094830 -0.000050692 10 6 -0.000249841 -0.000341089 -0.000595795 11 1 0.000068643 -0.000005344 0.000105632 12 1 0.000066842 0.000094499 0.000045886 13 1 -0.000024470 0.000058571 0.000104193 14 6 0.000722159 0.000003706 -0.000009891 15 1 -0.000102785 0.000036407 0.000057494 16 1 -0.000106534 0.000031590 -0.000055104 17 1 -0.000109200 -0.000065820 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722159 RMS 0.000211845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415105 RMS 0.000113025 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-05 DEPred=-2.68D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5192D-01 5.3150D-02 Trust test= 1.48D+00 RLast= 1.77D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00899 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05282 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06084 Eigenvalues --- 0.11882 0.14671 0.14672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.22738 Eigenvalues --- 0.24602 0.24602 0.24603 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.75777290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36832 -0.36832 Iteration 1 RMS(Cart)= 0.00061044 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43487 -0.00040 -0.00117 -0.00119 -0.00235 3.43252 R2 3.43491 -0.00040 -0.00121 -0.00115 -0.00236 3.43255 R3 3.43495 -0.00042 -0.00119 -0.00123 -0.00242 3.43253 R4 3.43487 -0.00040 -0.00120 -0.00115 -0.00236 3.43252 R5 2.06602 -0.00003 0.00048 -0.00040 0.00008 2.06610 R6 2.06602 -0.00003 0.00047 -0.00039 0.00008 2.06610 R7 2.06602 -0.00003 0.00047 -0.00039 0.00009 2.06610 R8 2.06602 -0.00003 0.00047 -0.00038 0.00009 2.06611 R9 2.06602 -0.00003 0.00047 -0.00038 0.00009 2.06610 R10 2.06601 -0.00002 0.00047 -0.00037 0.00010 2.06611 R11 2.06602 -0.00003 0.00048 -0.00039 0.00009 2.06611 R12 2.06602 -0.00003 0.00047 -0.00039 0.00008 2.06610 R13 2.06601 -0.00002 0.00047 -0.00037 0.00010 2.06611 R14 2.06602 -0.00003 0.00048 -0.00040 0.00008 2.06610 R15 2.06601 -0.00002 0.00047 -0.00037 0.00010 2.06611 R16 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 A1 1.91064 0.00000 -0.00001 -0.00001 -0.00002 1.91061 A2 1.91062 0.00000 -0.00002 0.00005 0.00003 1.91065 A3 1.91069 0.00000 -0.00001 0.00001 0.00001 1.91070 A4 1.91059 0.00000 0.00001 -0.00001 0.00000 1.91059 A5 1.91067 0.00000 0.00002 -0.00009 -0.00007 1.91060 A6 1.91060 0.00000 0.00000 0.00005 0.00006 1.91065 A7 1.91737 0.00012 0.00118 -0.00001 0.00117 1.91853 A8 1.91739 0.00012 0.00119 0.00001 0.00119 1.91858 A9 1.91739 0.00013 0.00119 0.00004 0.00123 1.91863 A10 1.90383 -0.00013 -0.00120 -0.00001 -0.00121 1.90262 A11 1.90383 -0.00013 -0.00120 0.00000 -0.00121 1.90262 A12 1.90384 -0.00013 -0.00120 -0.00003 -0.00123 1.90262 A13 1.91741 0.00012 0.00120 -0.00003 0.00117 1.91857 A14 1.91735 0.00013 0.00117 0.00005 0.00122 1.91857 A15 1.91740 0.00013 0.00118 0.00001 0.00119 1.91860 A16 1.90381 -0.00013 -0.00120 0.00001 -0.00119 1.90262 A17 1.90384 -0.00013 -0.00120 -0.00002 -0.00122 1.90262 A18 1.90384 -0.00013 -0.00120 -0.00002 -0.00122 1.90262 A19 1.91737 0.00013 0.00118 0.00003 0.00121 1.91858 A20 1.91742 0.00012 0.00119 0.00001 0.00119 1.91861 A21 1.91737 0.00012 0.00118 -0.00003 0.00115 1.91852 A22 1.90382 -0.00013 -0.00120 0.00001 -0.00119 1.90263 A23 1.90384 -0.00013 -0.00119 -0.00002 -0.00121 1.90263 A24 1.90384 -0.00012 -0.00120 0.00000 -0.00121 1.90263 A25 1.91741 0.00012 0.00119 -0.00004 0.00115 1.91856 A26 1.91740 0.00012 0.00119 -0.00001 0.00117 1.91857 A27 1.91732 0.00013 0.00118 0.00007 0.00125 1.91857 A28 1.90383 -0.00012 -0.00121 0.00001 -0.00120 1.90263 A29 1.90384 -0.00013 -0.00119 -0.00002 -0.00122 1.90263 A30 1.90385 -0.00013 -0.00119 -0.00001 -0.00121 1.90264 D1 1.04714 0.00000 0.00000 0.00019 0.00019 1.04733 D2 3.14153 0.00000 -0.00001 0.00018 0.00017 -3.14149 D3 -1.04724 0.00000 0.00000 0.00017 0.00018 -1.04706 D4 -1.04719 0.00000 0.00000 0.00018 0.00018 -1.04701 D5 1.04720 0.00000 0.00000 0.00017 0.00016 1.04736 D6 -3.14157 0.00000 0.00000 0.00017 0.00017 -3.14140 D7 -3.14157 0.00000 0.00001 0.00008 0.00009 -3.14148 D8 -1.04718 0.00000 0.00001 0.00006 0.00007 -1.04711 D9 1.04724 0.00000 0.00002 0.00006 0.00008 1.04732 D10 3.14023 0.00000 0.00012 0.00010 0.00022 3.14046 D11 -1.04859 0.00000 0.00012 0.00012 0.00025 -1.04834 D12 1.04580 0.00000 0.00011 0.00013 0.00025 1.04605 D13 -1.04860 0.00000 0.00010 0.00015 0.00025 -1.04835 D14 1.04576 0.00000 0.00010 0.00017 0.00027 1.04603 D15 3.14015 0.00000 0.00009 0.00018 0.00027 3.14043 D16 1.04574 0.00000 0.00012 0.00015 0.00027 1.04602 D17 3.14011 0.00000 0.00012 0.00017 0.00029 3.14040 D18 -1.04869 0.00000 0.00011 0.00018 0.00030 -1.04839 D19 3.14142 0.00000 0.00002 -0.00011 -0.00009 3.14133 D20 -1.04737 0.00000 0.00001 -0.00007 -0.00006 -1.04743 D21 1.04704 0.00000 0.00001 -0.00009 -0.00008 1.04696 D22 1.04706 0.00000 0.00003 -0.00012 -0.00008 1.04698 D23 3.14145 0.00000 0.00003 -0.00007 -0.00005 3.14141 D24 -1.04732 0.00000 0.00003 -0.00010 -0.00007 -1.04739 D25 -1.04733 0.00000 0.00000 -0.00003 -0.00003 -1.04736 D26 1.04707 0.00000 -0.00001 0.00001 0.00000 1.04707 D27 3.14148 0.00000 -0.00001 -0.00001 -0.00002 3.14146 D28 -1.04731 0.00000 0.00001 -0.00003 -0.00002 -1.04733 D29 1.04711 0.00000 0.00000 -0.00005 -0.00005 1.04706 D30 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14147 D31 1.04715 0.00000 0.00000 -0.00009 -0.00009 1.04706 D32 3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14145 D33 -1.04724 0.00000 0.00000 -0.00009 -0.00009 -1.04732 D34 3.14148 0.00000 0.00004 -0.00013 -0.00010 3.14139 D35 -1.04728 0.00000 0.00003 -0.00015 -0.00012 -1.04740 D36 1.04710 0.00000 0.00003 -0.00013 -0.00010 1.04700 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002362 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-3.725271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.522842 0.980350 0.000030 2 6 0 1.128407 -0.732146 0.000038 3 1 0 2.221708 -0.740724 0.000197 4 1 0 0.767994 -1.254829 0.890137 5 1 0 0.768254 -1.254792 -0.890194 6 6 0 1.128319 1.836633 -1.483073 7 1 0 0.766980 2.868502 -1.491197 8 1 0 2.221619 1.842038 -1.489968 9 1 0 0.768997 1.326343 -2.380782 10 6 0 1.128305 1.836700 1.483084 11 1 0 0.768120 2.868978 1.490455 12 1 0 0.767849 1.327266 2.380820 13 1 0 2.221607 1.840872 1.490641 14 6 0 -1.293568 0.980366 -0.000034 15 1 0 -1.666148 0.466555 -0.890293 16 1 0 -1.666224 0.466302 0.890053 17 1 0 -1.666171 2.008250 0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816412 0.000000 3 H 2.418314 1.093335 0.000000 4 H 2.418350 1.093331 1.780332 0.000000 5 H 2.418385 1.093336 1.780335 1.780331 0.000000 6 C 1.816430 2.966183 3.168337 3.913962 3.168290 7 H 2.418363 3.913960 4.167374 4.761577 4.166865 8 H 2.418356 3.168857 2.981821 4.167555 3.473091 9 H 2.418381 3.167784 3.471627 4.166697 2.980623 10 C 1.816417 2.966209 3.168217 3.168432 3.914002 11 H 2.418356 3.913980 4.166982 4.167273 4.761614 12 H 2.418375 3.168485 3.472413 2.981501 4.167320 13 H 2.418310 3.168186 2.980950 3.472314 4.166983 14 C 1.816410 2.966254 3.913990 3.168366 3.168505 15 H 2.418334 3.168456 4.167244 3.472484 2.981501 16 H 2.418346 3.168339 4.167106 2.981226 3.472482 17 H 2.418337 3.914005 4.761561 4.167137 4.167309 6 7 8 9 10 6 C 0.000000 7 H 1.093337 0.000000 8 H 1.093335 1.780339 0.000000 9 H 1.093338 1.780342 1.780338 0.000000 10 C 2.966157 3.168836 3.167713 3.913953 0.000000 11 H 3.168177 2.981653 3.471338 4.167277 1.093337 12 H 3.913957 4.167484 4.166706 4.761601 1.093334 13 H 3.168323 3.473229 2.980609 4.166860 1.093336 14 C 2.966165 3.167725 3.913940 3.168885 2.966212 15 H 3.168209 3.471390 4.167290 2.981732 3.913973 16 H 3.913950 4.166701 4.761563 4.167533 3.168449 17 H 3.168341 2.980634 4.166869 3.473265 3.168250 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 H 1.780344 1.780343 0.000000 14 C 3.168433 3.168319 3.913954 0.000000 15 H 4.167164 4.167175 4.761537 1.093334 0.000000 16 H 3.472659 2.981335 4.167179 1.093339 1.780346 17 H 2.981245 3.472187 4.167083 1.093334 1.780337 16 17 16 H 0.000000 17 H 1.780350 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 0.000020 0.000035 2 6 0 -1.533007 0.904344 0.362599 3 1 0 -2.387441 0.378458 -0.071873 4 1 0 -1.673940 0.980276 1.444146 5 1 0 -1.481128 1.910802 -0.061352 6 6 0 0.221904 -0.118668 -1.798877 7 1 0 1.143745 -0.661052 -2.025625 8 1 0 -0.623088 -0.650656 -2.244253 9 1 0 0.281615 0.882643 -2.233848 10 6 0 -0.099579 -1.669284 0.709175 11 1 0 0.819940 -2.220616 0.494923 12 1 0 -0.233085 -1.606600 1.792516 13 1 0 -0.946904 -2.207965 0.276453 14 6 0 1.410698 0.883589 0.727065 15 1 0 1.477712 1.889920 0.304945 16 1 0 1.284623 0.959447 1.810458 17 1 0 2.337920 0.345164 0.513205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089585 3.3088961 3.3088385 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6748529584 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_P(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816880 -0.506290 0.250766 -0.116166 Ang= -70.45 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827011793 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002246 0.000011326 -0.000029264 2 6 0.000007226 -0.000009887 0.000002605 3 1 -0.000030094 -0.000003801 0.000002793 4 1 0.000009805 0.000007974 -0.000018986 5 1 0.000008704 0.000018635 0.000023047 6 6 0.000004922 0.000002798 0.000000165 7 1 0.000013423 -0.000028464 0.000001768 8 1 -0.000029590 -0.000000346 -0.000002778 9 1 0.000006852 0.000015866 0.000024499 10 6 0.000005687 0.000002976 0.000011170 11 1 0.000010253 -0.000028291 0.000005340 12 1 0.000008801 0.000010829 -0.000028809 13 1 -0.000029412 0.000006366 0.000006766 14 6 -0.000007380 -0.000006140 0.000003488 15 1 0.000007004 0.000013608 0.000024947 16 1 0.000004819 0.000014858 -0.000027390 17 1 0.000006734 -0.000028309 0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030094 RMS 0.000015489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032401 RMS 0.000012325 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.53D-07 DEPred=-3.73D-06 R= 2.29D-01 Trust test= 2.29D-01 RLast= 7.62D-03 DXMaxT set to 4.47D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00898 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05282 0.05283 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06072 Eigenvalues --- 0.11759 0.14671 0.14672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.22756 Eigenvalues --- 0.24602 0.24603 0.24610 0.37166 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.24857924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10153 -0.13975 0.03822 Iteration 1 RMS(Cart)= 0.00012685 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43252 -0.00001 -0.00012 0.00005 -0.00007 3.43245 R2 3.43255 -0.00003 -0.00011 -0.00001 -0.00013 3.43243 R3 3.43253 -0.00001 -0.00012 0.00007 -0.00006 3.43248 R4 3.43252 -0.00001 -0.00011 0.00005 -0.00006 3.43246 R5 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R6 2.06610 -0.00002 -0.00004 -0.00002 -0.00006 2.06604 R7 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R8 2.06611 -0.00003 -0.00004 -0.00005 -0.00009 2.06602 R9 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R10 2.06611 -0.00003 -0.00004 -0.00004 -0.00008 2.06603 R11 2.06611 -0.00003 -0.00004 -0.00004 -0.00008 2.06603 R12 2.06610 -0.00003 -0.00004 -0.00005 -0.00009 2.06601 R13 2.06611 -0.00003 -0.00004 -0.00004 -0.00008 2.06603 R14 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R15 2.06611 -0.00003 -0.00004 -0.00004 -0.00008 2.06603 R16 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 A1 1.91061 0.00000 0.00000 0.00005 0.00005 1.91066 A2 1.91065 0.00000 0.00001 -0.00006 -0.00005 1.91060 A3 1.91070 0.00000 0.00000 -0.00005 -0.00005 1.91065 A4 1.91059 0.00000 0.00000 0.00005 0.00005 1.91063 A5 1.91060 0.00000 -0.00001 0.00005 0.00004 1.91064 A6 1.91065 0.00000 0.00001 -0.00004 -0.00003 1.91062 A7 1.91853 0.00001 0.00000 0.00006 0.00005 1.91859 A8 1.91858 0.00000 0.00000 0.00004 0.00004 1.91862 A9 1.91863 -0.00001 0.00000 -0.00005 -0.00005 1.91858 A10 1.90262 -0.00001 0.00000 -0.00004 -0.00004 1.90258 A11 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A12 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A13 1.91857 0.00000 -0.00001 0.00001 0.00001 1.91858 A14 1.91857 0.00000 0.00000 0.00004 0.00004 1.91861 A15 1.91860 0.00000 0.00000 -0.00001 -0.00001 1.91859 A16 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90261 A17 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A18 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A19 1.91858 0.00001 0.00000 0.00005 0.00005 1.91863 A20 1.91861 -0.00001 0.00000 -0.00007 -0.00007 1.91854 A21 1.91852 0.00001 -0.00001 0.00011 0.00011 1.91863 A22 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 A23 1.90263 -0.00001 0.00000 -0.00004 -0.00004 1.90259 A24 1.90263 0.00000 0.00000 -0.00002 -0.00002 1.90261 A25 1.91856 0.00000 -0.00001 0.00004 0.00003 1.91860 A26 1.91857 0.00001 0.00000 0.00005 0.00005 1.91863 A27 1.91857 0.00000 0.00000 0.00002 0.00003 1.91859 A28 1.90263 -0.00001 0.00000 -0.00005 -0.00004 1.90259 A29 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 A30 1.90264 0.00000 0.00000 -0.00004 -0.00004 1.90260 D1 1.04733 0.00000 0.00002 0.00002 0.00004 1.04737 D2 -3.14149 0.00000 0.00002 0.00004 0.00005 -3.14143 D3 -1.04706 0.00000 0.00002 0.00002 0.00004 -1.04702 D4 -1.04701 0.00000 0.00002 -0.00003 -0.00001 -1.04702 D5 1.04736 0.00000 0.00002 -0.00002 0.00000 1.04736 D6 -3.14140 0.00000 0.00002 -0.00003 -0.00001 -3.14141 D7 -3.14148 0.00000 0.00001 0.00008 0.00009 -3.14139 D8 -1.04711 0.00000 0.00001 0.00009 0.00010 -1.04700 D9 1.04732 0.00000 0.00001 0.00008 0.00009 1.04741 D10 3.14046 0.00000 0.00001 0.00022 0.00023 3.14069 D11 -1.04834 0.00000 0.00001 0.00023 0.00024 -1.04810 D12 1.04605 0.00000 0.00001 0.00024 0.00025 1.04631 D13 -1.04835 0.00000 0.00002 0.00021 0.00022 -1.04813 D14 1.04603 0.00000 0.00002 0.00022 0.00024 1.04627 D15 3.14043 0.00000 0.00002 0.00023 0.00025 3.14067 D16 1.04602 0.00000 0.00002 0.00022 0.00024 1.04626 D17 3.14040 0.00000 0.00002 0.00023 0.00025 3.14065 D18 -1.04839 0.00000 0.00002 0.00024 0.00026 -1.04813 D19 3.14133 0.00001 -0.00001 0.00024 0.00023 3.14157 D20 -1.04743 0.00000 -0.00001 0.00019 0.00018 -1.04724 D21 1.04696 0.00000 -0.00001 0.00019 0.00018 1.04715 D22 1.04698 0.00000 -0.00001 0.00019 0.00018 1.04716 D23 3.14141 0.00000 -0.00001 0.00014 0.00013 3.14154 D24 -1.04739 0.00000 -0.00001 0.00014 0.00013 -1.04726 D25 -1.04736 0.00000 0.00000 0.00012 0.00012 -1.04724 D26 1.04707 0.00000 0.00000 0.00007 0.00007 1.04714 D27 3.14146 0.00000 0.00000 0.00007 0.00007 3.14153 D28 -1.04733 0.00000 0.00000 -0.00004 -0.00005 -1.04738 D29 1.04706 0.00000 0.00000 -0.00004 -0.00005 1.04702 D30 3.14147 0.00000 0.00000 -0.00005 -0.00005 3.14142 D31 1.04706 0.00000 -0.00001 0.00001 0.00000 1.04706 D32 3.14145 0.00000 -0.00001 0.00001 0.00000 3.14146 D33 -1.04732 0.00000 -0.00001 0.00001 0.00000 -1.04733 D34 3.14139 0.00000 -0.00001 0.00008 0.00007 3.14146 D35 -1.04740 0.00000 -0.00002 0.00008 0.00007 -1.04734 D36 1.04700 0.00000 -0.00001 0.00008 0.00006 1.04707 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.327402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4702 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4721 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4749 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4685 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4692 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4724 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9239 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9268 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9292 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0121 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.012 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0119 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9262 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9258 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9275 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0122 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0122 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.012 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9265 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9281 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9232 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0127 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0126 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0127 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9256 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9262 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9258 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0128 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0124 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0131 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0076 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.9939 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -59.9923 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.989 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0095 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.9889 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -179.9933 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -59.9948 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0069 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.935 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.0655 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.9344 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0661 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9333 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9333 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 59.9324 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9319 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.0682 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.9851 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0131 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.9866 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.9875 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.9893 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.011 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0091 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9927 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9923 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0077 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 59.9923 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 179.993 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.992 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 179.9921 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.0073 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9882 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0117 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.522842 0.980350 0.000030 2 6 0 1.128407 -0.732146 0.000038 3 1 0 2.221708 -0.740724 0.000197 4 1 0 0.767994 -1.254829 0.890137 5 1 0 0.768254 -1.254792 -0.890194 6 6 0 1.128319 1.836633 -1.483073 7 1 0 0.766980 2.868502 -1.491197 8 1 0 2.221619 1.842038 -1.489968 9 1 0 0.768997 1.326343 -2.380782 10 6 0 1.128305 1.836700 1.483084 11 1 0 0.768120 2.868978 1.490455 12 1 0 0.767849 1.327266 2.380820 13 1 0 2.221607 1.840872 1.490641 14 6 0 -1.293568 0.980366 -0.000034 15 1 0 -1.666148 0.466555 -0.890293 16 1 0 -1.666224 0.466302 0.890053 17 1 0 -1.666171 2.008250 0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816412 0.000000 3 H 2.418314 1.093335 0.000000 4 H 2.418350 1.093331 1.780332 0.000000 5 H 2.418385 1.093336 1.780335 1.780331 0.000000 6 C 1.816430 2.966183 3.168337 3.913962 3.168290 7 H 2.418363 3.913960 4.167374 4.761577 4.166865 8 H 2.418356 3.168857 2.981821 4.167555 3.473091 9 H 2.418381 3.167784 3.471627 4.166697 2.980623 10 C 1.816417 2.966209 3.168217 3.168432 3.914002 11 H 2.418356 3.913980 4.166982 4.167273 4.761614 12 H 2.418375 3.168485 3.472413 2.981501 4.167320 13 H 2.418310 3.168186 2.980950 3.472314 4.166983 14 C 1.816410 2.966254 3.913990 3.168366 3.168505 15 H 2.418334 3.168456 4.167244 3.472484 2.981501 16 H 2.418346 3.168339 4.167106 2.981226 3.472482 17 H 2.418337 3.914005 4.761561 4.167137 4.167309 6 7 8 9 10 6 C 0.000000 7 H 1.093337 0.000000 8 H 1.093335 1.780339 0.000000 9 H 1.093338 1.780342 1.780338 0.000000 10 C 2.966157 3.168836 3.167713 3.913953 0.000000 11 H 3.168177 2.981653 3.471338 4.167277 1.093337 12 H 3.913957 4.167484 4.166706 4.761601 1.093334 13 H 3.168323 3.473229 2.980609 4.166860 1.093336 14 C 2.966165 3.167725 3.913940 3.168885 2.966212 15 H 3.168209 3.471390 4.167290 2.981732 3.913973 16 H 3.913950 4.166701 4.761563 4.167533 3.168449 17 H 3.168341 2.980634 4.166869 3.473265 3.168250 11 12 13 14 15 11 H 0.000000 12 H 1.780344 0.000000 13 H 1.780344 1.780343 0.000000 14 C 3.168433 3.168319 3.913954 0.000000 15 H 4.167164 4.167175 4.761537 1.093334 0.000000 16 H 3.472659 2.981335 4.167179 1.093339 1.780346 17 H 2.981245 3.472187 4.167083 1.093334 1.780337 16 17 16 H 0.000000 17 H 1.780350 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 0.000020 0.000035 2 6 0 -1.533007 0.904344 0.362599 3 1 0 -2.387441 0.378458 -0.071873 4 1 0 -1.673940 0.980276 1.444146 5 1 0 -1.481128 1.910802 -0.061352 6 6 0 0.221904 -0.118668 -1.798877 7 1 0 1.143745 -0.661052 -2.025625 8 1 0 -0.623088 -0.650656 -2.244253 9 1 0 0.281615 0.882643 -2.233848 10 6 0 -0.099579 -1.669284 0.709175 11 1 0 0.819940 -2.220616 0.494923 12 1 0 -0.233085 -1.606600 1.792516 13 1 0 -0.946904 -2.207965 0.276453 14 6 0 1.410698 0.883589 0.727065 15 1 0 1.477712 1.889920 0.304945 16 1 0 1.284623 0.959447 1.810458 17 1 0 2.337920 0.345164 0.513205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089585 3.3088961 3.3088385 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11004 -0.10154 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00637 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43577 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57688 0.57690 0.57691 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68546 0.69735 0.69735 0.69736 Alpha virt. eigenvalues -- 0.71102 0.71618 0.71618 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81612 1.09566 Alpha virt. eigenvalues -- 1.09569 1.09570 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23842 1.30725 1.30725 1.50575 1.50580 Alpha virt. eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87426 1.87426 1.87999 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93265 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19407 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47500 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65359 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67380 2.95815 3.00643 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22451 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25150 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150700 0.345272 -0.021435 -0.021438 -0.021432 0.345271 2 C 0.345272 5.135759 0.377506 0.377508 0.377508 -0.032263 3 H -0.021435 0.377506 0.484066 -0.016359 -0.016360 -0.001794 4 H -0.021438 0.377508 -0.016359 0.484063 -0.016359 0.001668 5 H -0.021432 0.377508 -0.016360 -0.016359 0.484057 -0.001796 6 C 0.345271 -0.032263 -0.001794 0.001668 -0.001796 5.135768 7 H -0.021435 0.001668 0.000006 -0.000029 0.000006 0.377507 8 H -0.021436 -0.001791 0.000784 0.000006 -0.000137 0.377507 9 H -0.021435 -0.001798 -0.000138 0.000006 0.000786 0.377507 10 C 0.345276 -0.032261 -0.001796 -0.001793 0.001668 -0.032264 11 H -0.021435 0.001668 0.000006 0.000006 -0.000029 -0.001794 12 H -0.021438 -0.001794 -0.000137 0.000785 0.000006 0.001668 13 H -0.021434 -0.001796 0.000786 -0.000137 0.000006 -0.001796 14 C 0.345272 -0.032260 0.001668 -0.001795 -0.001794 -0.032265 15 H -0.021437 -0.001794 0.000006 -0.000137 0.000785 -0.001794 16 H -0.021438 -0.001795 0.000006 0.000785 -0.000137 0.001668 17 H -0.021433 0.001668 -0.000029 0.000006 0.000006 -0.001796 7 8 9 10 11 12 1 P -0.021435 -0.021436 -0.021435 0.345276 -0.021435 -0.021438 2 C 0.001668 -0.001791 -0.001798 -0.032261 0.001668 -0.001794 3 H 0.000006 0.000784 -0.000138 -0.001796 0.000006 -0.000137 4 H -0.000029 0.000006 0.000006 -0.001793 0.000006 0.000785 5 H 0.000006 -0.000137 0.000786 0.001668 -0.000029 0.000006 6 C 0.377507 0.377507 0.377507 -0.032264 -0.001794 0.001668 7 H 0.484069 -0.016359 -0.016359 -0.001792 0.000784 0.000006 8 H -0.016359 0.484071 -0.016360 -0.001798 -0.000138 0.000006 9 H -0.016359 -0.016360 0.484068 0.001668 0.000006 -0.000029 10 C -0.001792 -0.001798 0.001668 5.135767 0.377508 0.377510 11 H 0.000784 -0.000138 0.000006 0.377508 0.484058 -0.016358 12 H 0.000006 0.000006 -0.000029 0.377510 -0.016358 0.484059 13 H -0.000137 0.000786 0.000006 0.377503 -0.016359 -0.016359 14 C -0.001798 0.001668 -0.001791 -0.032262 -0.001794 -0.001794 15 H -0.000138 0.000006 0.000784 0.001668 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 -0.001794 -0.000137 0.000785 17 H 0.000786 0.000006 -0.000137 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021434 0.345272 -0.021437 -0.021438 -0.021433 2 C -0.001796 -0.032260 -0.001794 -0.001795 0.001668 3 H 0.000786 0.001668 0.000006 0.000006 -0.000029 4 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 5 H 0.000006 -0.001794 0.000785 -0.000137 0.000006 6 C -0.001796 -0.032265 -0.001794 0.001668 -0.001796 7 H -0.000137 -0.001798 -0.000138 0.000006 0.000786 8 H 0.000786 0.001668 0.000006 -0.000029 0.000006 9 H 0.000006 -0.001791 0.000784 0.000006 -0.000137 10 C 0.377503 -0.032262 0.001668 -0.001794 -0.001795 11 H -0.016359 -0.001794 0.000006 -0.000137 0.000785 12 H -0.016359 -0.001794 0.000006 0.000785 -0.000137 13 H 0.484067 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135755 0.377508 0.377507 0.377507 15 H -0.000029 0.377508 0.484064 -0.016358 -0.016360 16 H 0.000006 0.377507 -0.016358 0.484065 -0.016359 17 H 0.000006 0.377507 -0.016360 -0.016359 0.484062 Mulliken charges: 1 1 P 0.725437 2 C -0.511006 3 H 0.193216 4 H 0.193217 5 H 0.193219 6 C -0.511002 7 H 0.193211 8 H 0.193210 9 H 0.193212 10 C -0.511011 11 H 0.193220 12 H 0.193218 13 H 0.193214 14 C -0.510999 15 H 0.193216 16 H 0.193214 17 H 0.193215 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725437 2 C 0.068645 6 C 0.068631 10 C 0.068641 14 C 0.068646 Electronic spatial extent (au): = 603.1282 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2640 YY= -31.2642 ZZ= -31.2647 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0001 ZZ= -0.0004 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3353 YYY= -1.3855 ZZZ= -2.1620 XYY= -0.1864 XXY= 1.6597 XXZ= 0.9535 XZZ= 0.5214 YZZ= -0.2733 YYZ= 1.2095 XYZ= 0.2446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5063 YYYY= -236.5853 ZZZZ= -231.7392 XXXY= -1.9004 XXXZ= 1.7399 YYYX= 0.7377 YYYZ= -6.1772 ZZZX= -2.0978 ZZZY= 1.1685 XXYY= -77.6648 XXZZ= -82.5048 YYZZ= -81.4167 XXYZ= 5.0077 YYXZ= 0.3575 ZZXY= 1.1601 N-N= 2.626748529584D+02 E-N=-1.693566361303D+03 KE= 4.978534153229D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KYH1 2|06-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||kyh12_P(CH3)4_optimisation||1,1|P,0.5228421139,0.98034991 27,0.00002976|C,1.1284070114,-0.7321460281,0.0000378876|H,2.2217080008 ,-0.7407242712,0.0001970249|H,0.7679935885,-1.2548293264,0.890137153|H ,0.7682537792,-1.2547921289,-0.890194233|C,1.1283191998,1.8366330761,- 1.4830727391|H,0.7669796378,2.868502272,-1.4911970021|H,2.2216194948,1 .8420382276,-1.4899679024|H,0.7689971485,1.3263433909,-2.3807815318|C, 1.1283049447,1.836699539,1.4830844869|H,0.7681195525,2.8689775025,1.49 04553054|H,0.7678493368,1.3272656229,2.3808197164|H,2.2216070518,1.840 8721614,1.4906406633|C,-1.2935679025,0.9803661754,-0.0000343392|H,-1.6 661482218,0.4665546194,-0.8902934343|H,-1.6662244165,0.4663019944,0.89 00528178|H,-1.6661705196,2.0082502702,0.0000862848||Version=EM64W-G09R evD.01|State=1-A|HF=-500.8270118|RMSD=4.926e-009|RMSF=1.549e-005|Dipol e=-0.0000074,-0.0000447,0.0000354|Quadrupole=-0.0000136,0.0001827,-0.0 00169,-0.0001828,0.0000844,0.0001175|PG=C01 [X(C4H12P1)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 13:52:30 2015.