Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1764. 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 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ [P(CH3)4)]+ optimisation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P -0.37464 -0.07205 0. C 0.23201 -1.78797 0. H -0.12467 -2.29236 -0.87365 H 1.30201 -1.78798 0. H -0.12467 -2.29236 0.87365 C 0.23204 0.7859 1.48602 H 1.30204 0.7842 1.487 H -0.12302 1.79528 1.48505 H -0.12623 0.28263 2.35967 C -2.19464 -0.07202 0. H -2.55129 0.93679 0.00014 H -2.55131 -0.5763 -0.87372 H -2.55131 -0.57654 0.87358 C 0.23204 0.7859 -1.48602 H 1.30204 0.78598 -1.48597 H -0.12455 0.28144 -2.35968 H -0.1247 1.79468 -1.48608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.82 estimate D2E/DX2 ! ! R2 R(1,6) 1.82 estimate D2E/DX2 ! ! R3 R(1,10) 1.82 estimate D2E/DX2 ! ! R4 R(1,14) 1.82 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4713 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) 179.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.8889 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.1111 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.8889 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.1111 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.8889 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.8889 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 -0.374640 -0.072046 0.000000 2 6 0 0.232006 -1.787966 0.000000 3 1 0 -0.124668 -2.292364 -0.873651 4 1 0 1.302006 -1.787979 -0.000001 5 1 0 -0.124666 -2.292364 0.873652 6 6 0 0.232037 0.785902 1.486024 7 1 0 1.302036 0.784195 1.487002 8 1 0 -0.123019 1.795275 1.485047 9 1 0 -0.126232 0.282634 2.359674 10 6 0 -2.194640 -0.072024 0.000000 11 1 0 -2.551294 0.936786 0.000139 12 1 0 -2.551312 -0.576302 -0.873721 13 1 0 -2.551313 -0.576543 0.873582 14 6 0 0.232037 0.785902 -1.486024 15 1 0 1.302037 0.785979 -1.485972 16 1 0 -0.124551 0.281443 -2.359675 17 1 0 -0.124702 1.794682 -1.486077 --------------------------------------------------------------------- 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 3.895001 3.158792 3.158791 7 H 2.399076 3.157871 4.131995 2.971070 3.446287 8 H 2.399076 3.895000 4.719349 4.132284 4.133111 9 H 2.399076 3.159712 4.133402 3.448966 2.973026 10 C 1.820000 2.972048 3.158792 3.895001 3.158793 11 H 2.399076 3.895001 4.132728 4.719350 4.132670 12 H 2.399076 3.158857 2.972116 4.132749 3.447723 13 H 2.399076 3.158727 3.447532 4.132649 2.971979 14 C 1.820000 2.972047 3.158792 3.158791 3.895001 15 H 2.399076 3.158840 3.447698 2.972098 4.132736 16 H 2.399076 3.158742 2.971995 3.447555 4.132661 17 H 2.399076 3.895001 4.132677 4.132720 4.719350 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 3.895000 3.159712 3.157872 0.000000 11 H 3.158726 4.133061 2.972956 3.446193 1.070000 12 H 3.895001 4.719349 4.133373 4.132025 1.070000 13 H 3.158857 4.132334 3.449061 2.971140 1.070000 14 C 2.972048 3.159713 3.157873 3.895001 2.972048 15 H 3.158743 2.972975 3.446218 4.133074 3.895001 16 H 3.895001 4.133381 4.132018 4.719350 3.158841 17 H 3.158842 3.449038 2.971124 4.132323 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 1.333601 -1.238452 -0.012002 3 1 0 1.946024 -1.111538 0.856175 4 1 0 0.908516 -2.220382 -0.008179 5 1 0 1.930304 -1.111535 -0.891057 6 6 0 -1.041691 -0.215870 -1.476713 7 1 0 -1.465230 -1.198472 -1.473883 8 1 0 -1.826874 0.510988 -1.468669 9 1 0 -0.445391 -0.087039 -2.355763 10 6 0 0.723042 1.670200 -0.006501 11 1 0 -0.061000 2.398300 0.000416 12 1 0 1.335355 1.797160 0.861747 13 1 0 1.319856 1.797070 -0.885487 14 6 0 -1.014953 -0.215878 1.495215 15 1 0 -1.440121 -1.197773 1.498985 16 1 0 -0.402508 -0.089067 2.363392 17 1 0 -1.798932 0.512288 1.502323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3161003 3.3161000 3.3160990 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 263.7075034302 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822748027 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -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 13.172925 0.345994 -0.022389 -0.022386 -0.022391 0.346006 2 C 0.345994 5.118048 0.381924 0.381924 0.381925 -0.031708 3 H -0.022389 0.381924 0.480445 -0.016514 -0.016515 0.001702 4 H -0.022386 0.381924 -0.016514 0.480442 -0.016514 -0.001809 5 H -0.022391 0.381925 -0.016515 -0.016514 0.480445 -0.001805 6 C 0.346006 -0.031708 0.001702 -0.001809 -0.001805 5.118069 7 H -0.022389 -0.001813 0.000006 0.000801 -0.000153 0.381921 8 H -0.022388 0.001703 -0.000031 0.000006 0.000006 0.381923 9 H -0.022389 -0.001802 0.000006 -0.000151 0.000797 0.381922 10 C 0.346004 -0.031709 -0.001806 0.001702 -0.001807 -0.031709 11 H -0.022390 0.001703 0.000006 -0.000031 0.000006 -0.001806 12 H -0.022389 -0.001807 0.000799 0.000006 -0.000152 0.001703 13 H -0.022387 -0.001808 -0.000152 0.000006 0.000799 -0.001809 14 C 0.346004 -0.031709 -0.001808 -0.001807 0.001702 -0.031709 15 H -0.022391 -0.001807 -0.000152 0.000799 0.000006 -0.001806 16 H -0.022389 -0.001807 0.000799 -0.000152 0.000006 0.001703 17 H -0.022386 0.001703 0.000006 0.000006 -0.000031 -0.001809 7 8 9 10 11 12 1 P -0.022389 -0.022388 -0.022389 0.346004 -0.022390 -0.022389 2 C -0.001813 0.001703 -0.001802 -0.031709 0.001703 -0.001807 3 H 0.000006 -0.000031 0.000006 -0.001806 0.000006 0.000799 4 H 0.000801 0.000006 -0.000151 0.001702 -0.000031 0.000006 5 H -0.000153 0.000006 0.000797 -0.001807 0.000006 -0.000152 6 C 0.381921 0.381923 0.381922 -0.031709 -0.001806 0.001703 7 H 0.480437 -0.016513 -0.016514 0.001703 0.000006 -0.000031 8 H -0.016513 0.480434 -0.016513 -0.001802 0.000797 0.000006 9 H -0.016514 -0.016513 0.480437 -0.001812 -0.000153 0.000006 10 C 0.001703 -0.001802 -0.001812 5.118062 0.381924 0.381923 11 H 0.000006 0.000797 -0.000153 0.381924 0.480438 -0.016514 12 H -0.000031 0.000006 0.000006 0.381923 -0.016514 0.480438 13 H 0.000006 -0.000151 0.000801 0.381922 -0.016514 -0.016514 14 C -0.001802 -0.001813 0.001703 -0.031709 -0.001807 -0.001807 15 H 0.000797 -0.000153 0.000006 0.001703 0.000006 0.000006 16 H 0.000006 0.000006 -0.000031 -0.001808 -0.000152 0.000799 17 H -0.000151 0.000801 0.000006 -0.001807 0.000799 -0.000152 13 14 15 16 17 1 P -0.022387 0.346004 -0.022391 -0.022389 -0.022386 2 C -0.001808 -0.031709 -0.001807 -0.001807 0.001703 3 H -0.000152 -0.001808 -0.000152 0.000799 0.000006 4 H 0.000006 -0.001807 0.000799 -0.000152 0.000006 5 H 0.000799 0.001702 0.000006 0.000006 -0.000031 6 C -0.001809 -0.031709 -0.001806 0.001703 -0.001809 7 H 0.000006 -0.001802 0.000797 0.000006 -0.000151 8 H -0.000151 -0.001813 -0.000153 0.000006 0.000801 9 H 0.000801 0.001703 0.000006 -0.000031 0.000006 10 C 0.381922 -0.031709 0.001703 -0.001808 -0.001807 11 H -0.016514 -0.001807 0.000006 -0.000152 0.000799 12 H -0.016514 -0.001807 0.000006 0.000799 -0.000152 13 H 0.480438 0.001703 -0.000031 0.000006 0.000006 14 C 0.001703 5.118070 0.381923 0.381922 0.381922 15 H -0.000031 0.381923 0.480437 -0.016514 -0.016513 16 H 0.000006 0.381922 -0.016514 0.480438 -0.016513 17 H 0.000006 0.381922 -0.016513 -0.016513 0.480435 Mulliken charges: 1 1 P 0.711729 2 C -0.508952 3 H 0.193675 4 H 0.193673 5 H 0.193676 6 C -0.508980 7 H 0.193682 8 H 0.193682 9 H 0.193682 10 C -0.508972 11 H 0.193681 12 H 0.193680 13 H 0.193679 14 C -0.508979 15 H 0.193683 16 H 0.193681 17 H 0.193680 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.711729 2 C 0.072071 6 C 0.072066 10 C 0.072068 14 C 0.072065 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= 0.2537 YYY= 1.2165 ZZZ= 0.0549 XYY= 1.7687 XXY= -0.7932 XXZ= -0.0380 XZZ= -2.0228 YZZ= -0.4232 YYZ= -0.0169 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.7379 YYYY= -232.4503 ZZZZ= -233.3419 XXXY= -4.2431 XXXZ= 0.1720 YYYX= 1.9780 YYYZ= -0.0093 ZZZX= -0.0860 ZZZY= -0.0697 XXYY= -75.4040 XXZZ= -74.5121 YYZZ= -84.7999 XXYZ= 0.0790 YYXZ= -0.0859 ZZXY= 2.2653 N-N= 2.637075034302D+02 E-N=-1.695834053711D+03 KE= 4.982226744745D+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 0.000001636 -0.000062364 -0.000002756 2 6 -0.006073219 0.017208172 0.000002739 3 1 -0.005142730 -0.008158883 -0.013109965 4 1 0.016260462 -0.000583826 -0.000000816 5 1 -0.005141622 -0.008157312 0.013110689 6 6 -0.006078541 -0.008580310 -0.014877095 7 1 0.016265663 0.000277567 0.000523359 8 1 -0.005123125 0.015439881 0.000495938 9 1 -0.005164866 -0.007258247 0.013623532 10 6 0.018226399 0.000000052 -0.000001678 11 1 -0.005976813 0.015136416 0.000002114 12 1 -0.005977490 -0.007566475 -0.013111210 13 1 -0.005977046 -0.007570196 0.013108990 14 6 -0.006077293 -0.008581511 0.014877910 15 1 0.016266059 0.000300709 -0.000510887 16 1 -0.005142696 -0.007275391 -0.013622501 17 1 -0.005144776 0.015431719 -0.000508362 ------------------------------------------------------------------- Cartesian Forces: Max 0.018226399 RMS 0.009401344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016267178 RMS 0.006230646 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=-8.39062858D-03 EMin= 8.99690566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636205 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00005288 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 -0.00127 -0.00127 3.43803 R2 3.43930 -0.00028 0.00000 -0.00111 -0.00111 3.43819 R3 3.43930 -0.00030 0.00000 -0.00116 -0.00116 3.43814 R4 3.43930 -0.00028 0.00000 -0.00112 -0.00112 3.43818 R5 2.02201 0.01627 0.00000 0.04273 0.04273 2.06473 R6 2.02201 0.01626 0.00000 0.04271 0.04271 2.06471 R7 2.02201 0.01627 0.00000 0.04272 0.04272 2.06473 R8 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R9 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R10 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R11 2.02201 0.01627 0.00000 0.04273 0.04273 2.06473 R12 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R13 2.02201 0.01626 0.00000 0.04272 0.04272 2.06473 R14 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 R15 2.02201 0.01627 0.00000 0.04273 0.04273 2.06474 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 0.00008 0.00008 1.91071 A3 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A4 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91060 A5 1.91063 -0.00001 0.00000 -0.00009 -0.00009 1.91055 A6 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 A7 1.91063 0.00060 0.00000 0.00354 0.00354 1.91417 A8 1.91063 0.00059 0.00000 0.00351 0.00350 1.91414 A9 1.91063 0.00060 0.00000 0.00354 0.00353 1.91416 A10 1.91063 -0.00059 0.00000 -0.00353 -0.00353 1.90710 A11 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A12 1.91063 -0.00059 0.00000 -0.00352 -0.00353 1.90710 A13 1.91063 0.00060 0.00000 0.00355 0.00354 1.91417 A14 1.91063 0.00059 0.00000 0.00352 0.00351 1.91415 A15 1.91063 0.00060 0.00000 0.00357 0.00356 1.91420 A16 1.91063 -0.00060 0.00000 -0.00356 -0.00357 1.90707 A17 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A18 1.91063 -0.00060 0.00000 -0.00354 -0.00354 1.90709 A19 1.91063 0.00059 0.00000 0.00351 0.00350 1.91413 A20 1.91063 0.00060 0.00000 0.00356 0.00355 1.91418 A21 1.91063 0.00060 0.00000 0.00355 0.00355 1.91418 A22 1.91063 -0.00060 0.00000 -0.00355 -0.00356 1.90708 A23 1.91063 -0.00060 0.00000 -0.00355 -0.00356 1.90708 A24 1.91063 -0.00060 0.00000 -0.00352 -0.00352 1.90711 A25 1.91063 0.00060 0.00000 0.00356 0.00355 1.91418 A26 1.91063 0.00060 0.00000 0.00356 0.00355 1.91419 A27 1.91063 0.00059 0.00000 0.00351 0.00351 1.91414 A28 1.91063 -0.00060 0.00000 -0.00354 -0.00355 1.90709 A29 1.91063 -0.00060 0.00000 -0.00356 -0.00357 1.90706 A30 1.91063 -0.00059 0.00000 -0.00353 -0.00353 1.90710 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 1.04719 D4 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D5 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D6 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04723 D7 -1.04720 0.00000 0.00000 -0.00006 -0.00006 -1.04725 D8 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D9 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D10 1.04526 0.00000 0.00000 0.00014 0.00014 1.04540 D11 3.13965 0.00000 0.00000 0.00010 0.00010 3.13976 D12 -1.04914 0.00000 0.00000 0.00011 0.00011 -1.04903 D13 3.13965 0.00001 0.00000 0.00023 0.00023 3.13989 D14 -1.04914 0.00001 0.00000 0.00020 0.00020 -1.04894 D15 1.04526 0.00001 0.00000 0.00021 0.00021 1.04547 D16 -1.04914 0.00000 0.00000 0.00011 0.00011 -1.04903 D17 1.04526 0.00000 0.00000 0.00007 0.00007 1.04533 D18 3.13965 0.00000 0.00000 0.00008 0.00008 3.13974 D19 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D20 -1.04734 0.00000 0.00000 -0.00003 -0.00003 -1.04737 D21 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D22 1.04706 0.00000 0.00000 -0.00008 -0.00008 1.04698 D23 3.14146 -0.00001 0.00000 -0.00010 -0.00010 3.14135 D24 -1.04734 0.00000 0.00000 -0.00006 -0.00006 -1.04739 D25 -1.04734 0.00000 0.00000 0.00007 0.00007 -1.04726 D26 1.04706 0.00000 0.00000 0.00005 0.00005 1.04711 D27 3.14145 0.00001 0.00000 0.00010 0.00010 3.14155 D28 -1.04730 0.00000 0.00000 0.00002 0.00002 -1.04728 D29 1.04709 0.00000 0.00000 0.00004 0.00004 1.04714 D30 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D31 1.04709 0.00000 0.00000 0.00004 0.00004 1.04714 D32 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D33 -1.04730 0.00000 0.00000 0.00008 0.00008 -1.04723 D34 3.14149 -0.00001 0.00000 -0.00008 -0.00008 3.14141 D35 -1.04730 0.00000 0.00000 -0.00006 -0.00006 -1.04736 D36 1.04709 0.00000 0.00000 -0.00005 -0.00005 1.04705 Item Value Threshold Converged? Maximum Force 0.016267 0.000015 NO RMS Force 0.006231 0.000010 NO Maximum Displacement 0.042336 0.000060 NO RMS Displacement 0.016365 0.000040 NO Predicted change in Energy=-4.288494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374641 -0.072156 -0.000004 2 6 0 0.231806 -1.787434 0.000010 3 1 0 -0.130591 -2.305725 -0.890967 4 1 0 1.324399 -1.791258 -0.000012 5 1 0 -0.130556 -2.305691 0.891019 6 6 0 0.231822 0.785603 1.485499 7 1 0 1.324425 0.785955 1.489769 8 1 0 -0.129046 1.816892 1.487836 9 1 0 -0.132063 0.274258 2.379878 10 6 0 -2.194027 -0.072017 -0.000014 11 1 0 -2.561753 0.956853 0.000130 12 1 0 -2.561919 -0.586251 -0.891086 13 1 0 -2.561926 -0.586504 0.890908 14 6 0 0.231835 0.785599 -1.485497 15 1 0 1.324441 0.787642 -1.488791 16 1 0 -0.130455 0.273120 -2.379874 17 1 0 -0.130627 1.816327 -1.488805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819328 0.000000 3 H 2.417066 1.092610 0.000000 4 H 2.417033 1.092600 1.781985 0.000000 5 H 2.417060 1.092609 1.781986 1.781986 0.000000 6 C 1.819413 2.971059 3.916024 3.168703 3.168726 7 H 2.417148 3.167890 4.164548 2.976823 3.468969 8 H 2.417124 3.915994 4.759693 4.164726 4.165560 9 H 2.417165 3.169660 4.165902 3.471529 2.978731 10 C 1.819386 2.971080 3.168756 3.916007 3.168777 11 H 2.417089 3.916003 4.165215 4.759652 4.165164 12 H 2.417128 3.168879 2.977910 4.165276 3.470432 13 H 2.417125 3.168733 3.470186 4.165176 2.977778 14 C 1.819408 2.971066 3.168771 3.168683 3.916023 15 H 2.417150 3.168815 3.470364 2.977782 4.165239 16 H 2.417152 3.168748 2.977799 3.470158 4.165214 17 H 2.417113 3.915995 4.165180 4.165126 4.759684 6 7 8 9 10 6 C 0.000000 7 H 1.092611 0.000000 8 H 1.092607 1.781970 0.000000 9 H 1.092612 1.781989 1.781985 0.000000 10 C 2.971028 3.916003 3.169515 3.167884 0.000000 11 H 3.168550 4.165406 2.978422 3.468794 1.092609 12 H 3.916009 4.759737 4.165722 4.164599 1.092607 13 H 3.168792 4.164853 3.471533 2.976941 1.092607 14 C 2.970996 3.169537 3.167730 3.915995 2.971022 15 H 3.168630 2.978561 3.468759 4.165521 3.916003 16 H 3.915991 4.165791 4.164423 4.759752 3.168782 17 H 3.168634 3.471419 2.976641 4.164695 3.168590 11 12 13 14 15 11 H 0.000000 12 H 1.781975 0.000000 13 H 1.781975 1.781994 0.000000 14 C 3.168683 3.168654 3.916002 0.000000 15 H 4.165095 4.165168 4.759736 1.092612 0.000000 16 H 3.470320 2.977756 4.165215 1.092611 1.781988 17 H 2.977582 3.469990 4.165075 1.092606 1.781969 16 17 16 H 0.000000 17 H 1.781991 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 0.000067 0.000030 0.000003 2 6 0 1.812834 0.137806 0.069642 3 1 0 2.102800 0.744792 0.930621 4 1 0 2.253932 -0.857236 0.165026 5 1 0 2.181274 0.609423 -0.844483 6 6 0 -0.476651 -1.011466 -1.435225 7 1 0 -0.039182 -2.008525 -1.344158 8 1 0 -1.564950 -1.097901 -1.479105 9 1 0 -0.114999 -0.541501 -2.352908 10 6 0 -0.728752 1.659487 -0.158721 11 1 0 -1.817678 1.580448 -0.200991 12 1 0 -0.444704 2.269859 0.701832 13 1 0 -0.365984 2.134642 -1.073279 14 6 0 -0.607506 -0.785858 1.524301 15 1 0 -0.171916 -1.783025 1.622887 16 1 0 -0.322966 -0.181051 2.388618 17 1 0 -1.696177 -0.870184 1.485911 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3025310 3.3024703 3.3024298 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 262.4784306557 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.915653 0.041854 0.009127 -0.399680 Ang= 47.40 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826972943 A.U. after 10 cycles NFock= 10 Conv=0.98D-09 -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 0.000014691 0.000036761 -0.000001871 2 6 -0.000842980 0.002344528 0.000000880 3 1 0.000108107 -0.000573039 -0.000150271 4 1 0.000365527 -0.000486265 -0.000000820 5 1 0.000110739 -0.000573167 0.000151889 6 6 -0.000835399 -0.001187116 -0.002043929 7 1 0.000356942 0.000243500 0.000416002 8 1 0.000103249 0.000419519 0.000423161 9 1 0.000114395 0.000150258 0.000570185 10 6 0.002495719 0.000000724 -0.000000882 11 1 -0.000572706 0.000175831 0.000000520 12 1 -0.000581074 -0.000089292 -0.000152049 13 1 -0.000576490 -0.000088057 0.000153753 14 6 -0.000833315 -0.001188503 0.002043908 15 1 0.000355378 0.000239134 -0.000418553 16 1 0.000107562 0.000154691 -0.000568607 17 1 0.000109654 0.000420495 -0.000423315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495719 RMS 0.000758825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781301 RMS 0.000346887 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 0.15799 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 0.37612 RFO step: Lambda=-4.73192354D-05 EMin= 8.99689930D-03 Quartic linear search produced a step of 0.03017. Iteration 1 RMS(Cart)= 0.00155823 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43803 -0.00076 -0.00004 -0.00314 -0.00318 3.43485 R2 3.43819 -0.00078 -0.00003 -0.00325 -0.00328 3.43491 R3 3.43814 -0.00077 -0.00003 -0.00318 -0.00321 3.43493 R4 3.43818 -0.00078 -0.00003 -0.00324 -0.00328 3.43491 R5 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 R6 2.06471 0.00037 0.00129 0.00001 0.00130 2.06602 R7 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 R8 2.06474 0.00036 0.00129 -0.00001 0.00128 2.06601 R9 2.06473 0.00036 0.00129 0.00000 0.00129 2.06602 R10 2.06474 0.00036 0.00129 -0.00001 0.00128 2.06602 R11 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 R12 2.06473 0.00036 0.00129 0.00000 0.00129 2.06602 R13 2.06473 0.00036 0.00129 -0.00001 0.00128 2.06601 R14 2.06474 0.00036 0.00129 -0.00001 0.00127 2.06601 R15 2.06474 0.00036 0.00129 -0.00002 0.00127 2.06601 R16 2.06473 0.00036 0.00129 0.00000 0.00129 2.06601 A1 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A2 1.91071 0.00000 0.00000 -0.00004 -0.00004 1.91068 A3 1.91068 0.00000 0.00000 -0.00003 -0.00002 1.91066 A4 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91058 A5 1.91055 0.00001 0.00000 0.00009 0.00009 1.91063 A6 1.91059 0.00000 0.00000 0.00002 0.00002 1.91061 A7 1.91417 0.00050 0.00011 0.00312 0.00322 1.91739 A8 1.91414 0.00050 0.00011 0.00312 0.00322 1.91735 A9 1.91416 0.00050 0.00011 0.00312 0.00322 1.91738 A10 1.90710 -0.00050 -0.00011 -0.00314 -0.00325 1.90385 A11 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A12 1.90710 -0.00050 -0.00011 -0.00315 -0.00326 1.90384 A13 1.91417 0.00049 0.00011 0.00310 0.00320 1.91737 A14 1.91415 0.00050 0.00011 0.00313 0.00323 1.91737 A15 1.91420 0.00049 0.00011 0.00308 0.00319 1.91738 A16 1.90707 -0.00050 -0.00011 -0.00311 -0.00322 1.90385 A17 1.90709 -0.00050 -0.00011 -0.00314 -0.00325 1.90384 A18 1.90709 -0.00050 -0.00011 -0.00313 -0.00325 1.90384 A19 1.91413 0.00049 0.00011 0.00308 0.00318 1.91731 A20 1.91418 0.00050 0.00011 0.00315 0.00326 1.91744 A21 1.91418 0.00050 0.00011 0.00311 0.00321 1.91739 A22 1.90708 -0.00050 -0.00011 -0.00313 -0.00324 1.90383 A23 1.90708 -0.00050 -0.00011 -0.00313 -0.00324 1.90383 A24 1.90711 -0.00050 -0.00011 -0.00315 -0.00326 1.90385 A25 1.91418 0.00049 0.00011 0.00308 0.00318 1.91736 A26 1.91419 0.00049 0.00011 0.00308 0.00318 1.91737 A27 1.91414 0.00050 0.00011 0.00316 0.00326 1.91740 A28 1.90709 -0.00050 -0.00011 -0.00313 -0.00324 1.90385 A29 1.90706 -0.00050 -0.00011 -0.00312 -0.00324 1.90383 A30 1.90710 -0.00050 -0.00011 -0.00314 -0.00325 1.90385 D1 3.14159 0.00000 0.00000 -0.00011 -0.00011 3.14148 D2 -1.04720 0.00000 0.00000 -0.00011 -0.00011 -1.04731 D3 1.04719 0.00000 0.00000 -0.00011 -0.00011 1.04708 D4 1.04717 0.00000 0.00000 -0.00005 -0.00005 1.04712 D5 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D6 -1.04723 0.00000 0.00000 -0.00005 -0.00005 -1.04728 D7 -1.04725 0.00000 0.00000 -0.00004 -0.00004 -1.04729 D8 1.04714 0.00000 0.00000 -0.00003 -0.00004 1.04711 D9 3.14153 0.00000 0.00000 -0.00004 -0.00004 3.14150 D10 1.04540 0.00000 0.00000 0.00042 0.00043 1.04582 D11 3.13976 0.00000 0.00000 0.00046 0.00046 3.14022 D12 -1.04903 0.00000 0.00000 0.00046 0.00046 -1.04857 D13 3.13989 0.00000 0.00001 0.00035 0.00036 3.14024 D14 -1.04894 0.00000 0.00001 0.00039 0.00039 -1.04855 D15 1.04547 0.00000 0.00001 0.00038 0.00039 1.04585 D16 -1.04903 0.00000 0.00000 0.00042 0.00042 -1.04860 D17 1.04533 0.00001 0.00000 0.00046 0.00046 1.04579 D18 3.13974 0.00001 0.00000 0.00045 0.00046 3.14019 D19 3.14144 0.00000 0.00000 0.00001 0.00001 3.14146 D20 -1.04737 0.00000 0.00000 0.00002 0.00002 -1.04735 D21 1.04707 0.00000 0.00000 0.00003 0.00003 1.04711 D22 1.04698 0.00000 0.00000 0.00008 0.00008 1.04706 D23 3.14135 0.00000 0.00000 0.00009 0.00009 3.14144 D24 -1.04739 0.00000 0.00000 0.00010 0.00010 -1.04729 D25 -1.04726 0.00000 0.00000 -0.00003 -0.00003 -1.04729 D26 1.04711 0.00000 0.00000 -0.00002 -0.00002 1.04709 D27 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D28 -1.04728 0.00000 0.00000 0.00005 0.00005 -1.04724 D29 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D30 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D31 1.04714 0.00000 0.00000 0.00005 0.00005 1.04718 D32 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D33 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04720 D34 3.14141 0.00000 0.00000 0.00009 0.00009 3.14150 D35 -1.04736 0.00000 0.00000 0.00006 0.00006 -1.04730 D36 1.04705 0.00000 0.00000 0.00007 0.00007 1.04711 Item Value Threshold Converged? Maximum Force 0.000781 0.000015 NO RMS Force 0.000347 0.000010 NO Maximum Displacement 0.003657 0.000060 NO RMS Displacement 0.001558 0.000040 NO Predicted change in Energy=-2.670751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374623 -0.072089 -0.000017 2 6 0 0.231220 -1.785795 0.000024 3 1 0 -0.129788 -2.307349 -0.890442 4 1 0 1.324485 -1.793168 -0.000043 5 1 0 -0.129672 -2.307264 0.890586 6 6 0 0.231219 0.784784 1.484125 7 1 0 1.324480 0.787225 1.491262 8 1 0 -0.128557 1.817165 1.489771 9 1 0 -0.130922 0.275166 2.381022 10 6 0 -2.192309 -0.071971 -0.000033 11 1 0 -2.563544 0.956355 0.000083 12 1 0 -2.563772 -0.585961 -0.890600 13 1 0 -2.563734 -0.586148 0.890439 14 6 0 0.231306 0.784769 -1.484128 15 1 0 1.324568 0.788470 -1.490461 16 1 0 -0.129592 0.274289 -2.381031 17 1 0 -0.129639 1.816735 -1.490556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817645 0.000000 3 H 2.418509 1.093286 0.000000 4 H 2.418486 1.093289 1.781040 0.000000 5 H 2.418508 1.093286 1.781027 1.781036 0.000000 6 C 1.817678 2.968238 3.915377 3.169198 3.169116 7 H 2.418529 3.168508 4.166989 2.980338 3.471489 8 H 2.418533 3.915369 4.762041 4.167179 4.167727 9 H 2.418537 3.169836 4.167956 3.473569 2.981669 10 C 1.817686 2.968280 3.169185 3.915400 3.169260 11 H 2.418486 3.915367 4.167490 4.762000 4.167486 12 H 2.418590 3.169352 2.981183 4.167611 3.472801 13 H 2.418548 3.169190 3.472487 4.167506 2.981090 14 C 1.817675 2.968250 3.169235 3.169118 3.915385 15 H 2.418519 3.169195 3.472646 2.980972 4.167465 16 H 2.418521 3.169157 2.981059 3.472438 4.167481 17 H 2.418549 3.915389 4.167519 4.167434 4.762059 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093290 1.781037 0.000000 9 H 1.093288 1.781031 1.781037 0.000000 10 C 2.968205 3.915352 3.169767 3.168476 0.000000 11 H 3.168994 4.167608 2.981498 3.471389 1.093284 12 H 3.915385 4.762080 4.167908 4.166991 1.093289 13 H 3.169177 4.167176 3.473500 2.980315 1.093286 14 C 2.968253 3.169855 3.168505 3.915391 2.968240 15 H 3.169162 2.981723 3.471537 4.167770 3.915374 16 H 3.915383 4.167983 4.166963 4.762053 3.169203 17 H 3.169206 3.473556 2.980327 4.167199 3.169144 11 12 13 14 15 11 H 0.000000 12 H 1.781027 0.000000 13 H 1.781025 1.781039 0.000000 14 C 3.169150 3.169170 3.915384 0.000000 15 H 4.167412 4.167503 4.762053 1.093287 0.000000 16 H 3.472613 2.981048 4.167483 1.093285 1.781033 17 H 2.980965 3.472449 4.167469 1.093287 1.781025 16 17 16 H 0.000000 17 H 1.781035 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 0.000030 0.000001 0.000013 2 6 0 1.525836 0.683878 0.712798 3 1 0 1.837711 0.081487 1.570197 4 1 0 2.321457 0.677263 -0.037019 5 1 0 1.353578 1.712064 1.042094 6 6 0 -0.508900 1.008961 -1.423695 7 1 0 0.278532 1.004994 -2.182121 8 1 0 -1.425866 0.602121 -1.858366 9 1 0 -0.691305 2.038191 -1.103237 10 6 0 -1.315049 0.015765 1.254725 11 1 0 -2.236228 -0.394406 0.832280 12 1 0 -1.015510 -0.589670 2.114379 13 1 0 -1.499531 1.041027 1.586506 14 6 0 0.298076 -1.708606 -0.543837 15 1 0 1.088371 -1.725411 -1.299102 16 1 0 0.604752 -2.321345 0.308086 17 1 0 -0.616190 -2.126322 -0.973848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3056362 3.3056051 3.3055376 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 262.5630507912 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.741700 -0.615770 -0.008632 -0.265772 Ang= -84.25 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827005989 A.U. after 9 cycles NFock= 9 Conv=0.85D-10 -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 -0.000006536 0.000036546 0.000013648 2 6 -0.000241654 0.000669120 -0.000009901 3 1 0.000064776 -0.000087750 0.000056318 4 1 -0.000026462 -0.000125148 -0.000001833 5 1 0.000065794 -0.000094061 -0.000055853 6 6 -0.000237944 -0.000356198 -0.000599254 7 1 -0.000025703 0.000063361 0.000106567 8 1 0.000066353 -0.000004594 0.000109712 9 1 0.000067192 0.000089153 0.000043890 10 6 0.000726819 0.000003802 -0.000001697 11 1 -0.000109150 -0.000060577 -0.000000365 12 1 -0.000102148 0.000032065 0.000056401 13 1 -0.000107213 0.000028691 -0.000054361 14 6 -0.000236939 -0.000344259 0.000597091 15 1 -0.000025248 0.000061374 -0.000106230 16 1 0.000064788 0.000094049 -0.000051851 17 1 0.000063276 -0.000005573 -0.000102281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726819 RMS 0.000212172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418413 RMS 0.000112870 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= -3.30D-05 DEPred=-2.67D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 7.5192D-01 5.3133D-02 Trust test= 1.24D+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 --- 0.05281 0.05282 0.06083 0.06083 0.06083 Eigenvalues --- 0.06083 0.06083 0.06083 0.06083 0.06084 Eigenvalues --- 0.11886 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 0.16003 0.22732 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 0.39495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.75318150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36972 -0.36972 Iteration 1 RMS(Cart)= 0.00060665 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 3.43485 -0.00039 -0.00118 -0.00109 -0.00226 3.43259 R2 3.43491 -0.00042 -0.00121 -0.00123 -0.00244 3.43247 R3 3.43493 -0.00041 -0.00119 -0.00119 -0.00238 3.43255 R4 3.43491 -0.00041 -0.00121 -0.00119 -0.00240 3.43251 R5 2.06601 -0.00003 0.00047 -0.00039 0.00008 2.06609 R6 2.06602 -0.00002 0.00048 -0.00039 0.00009 2.06611 R7 2.06601 -0.00002 0.00047 -0.00037 0.00011 2.06612 R8 2.06601 -0.00003 0.00047 -0.00038 0.00009 2.06610 R9 2.06602 -0.00002 0.00048 -0.00038 0.00010 2.06612 R10 2.06602 -0.00003 0.00047 -0.00040 0.00008 2.06609 R11 2.06601 -0.00002 0.00047 -0.00037 0.00011 2.06611 R12 2.06602 -0.00003 0.00048 -0.00039 0.00009 2.06611 R13 2.06601 -0.00002 0.00047 -0.00037 0.00011 2.06612 R14 2.06601 -0.00002 0.00047 -0.00038 0.00009 2.06611 R15 2.06601 -0.00002 0.00047 -0.00037 0.00010 2.06611 R16 2.06601 -0.00003 0.00048 -0.00039 0.00009 2.06610 A1 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A2 1.91068 0.00000 -0.00001 -0.00006 -0.00007 1.91060 A3 1.91066 0.00000 -0.00001 -0.00004 -0.00005 1.91061 A4 1.91058 0.00000 -0.00001 0.00008 0.00007 1.91065 A5 1.91063 0.00000 0.00003 0.00002 0.00006 1.91069 A6 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91061 A7 1.91739 0.00012 0.00119 0.00000 0.00118 1.91857 A8 1.91735 0.00013 0.00119 0.00003 0.00121 1.91857 A9 1.91738 0.00013 0.00119 0.00003 0.00121 1.91860 A10 1.90385 -0.00013 -0.00120 -0.00001 -0.00121 1.90264 A11 1.90384 -0.00013 -0.00120 -0.00002 -0.00122 1.90261 A12 1.90384 -0.00013 -0.00120 -0.00003 -0.00123 1.90261 A13 1.91737 0.00013 0.00118 0.00006 0.00124 1.91861 A14 1.91737 0.00013 0.00119 0.00002 0.00121 1.91858 A15 1.91738 0.00012 0.00118 -0.00005 0.00112 1.91851 A16 1.90385 -0.00013 -0.00119 -0.00003 -0.00123 1.90262 A17 1.90384 -0.00012 -0.00120 0.00002 -0.00119 1.90265 A18 1.90384 -0.00012 -0.00120 -0.00001 -0.00121 1.90263 A19 1.91731 0.00013 0.00118 0.00008 0.00125 1.91856 A20 1.91744 0.00012 0.00120 -0.00010 0.00110 1.91854 A21 1.91739 0.00012 0.00119 0.00001 0.00119 1.91858 A22 1.90383 -0.00012 -0.00120 0.00001 -0.00120 1.90264 A23 1.90383 -0.00013 -0.00120 0.00003 -0.00117 1.90266 A24 1.90385 -0.00012 -0.00121 -0.00002 -0.00123 1.90262 A25 1.91736 0.00013 0.00118 0.00005 0.00122 1.91858 A26 1.91737 0.00012 0.00118 0.00001 0.00118 1.91855 A27 1.91740 0.00012 0.00121 -0.00006 0.00115 1.91855 A28 1.90385 -0.00013 -0.00120 -0.00001 -0.00121 1.90264 A29 1.90383 -0.00012 -0.00120 0.00002 -0.00118 1.90265 A30 1.90385 -0.00013 -0.00120 -0.00001 -0.00122 1.90263 D1 3.14148 0.00000 -0.00004 -0.00001 -0.00005 3.14143 D2 -1.04731 0.00000 -0.00004 -0.00001 -0.00005 -1.04735 D3 1.04708 0.00000 -0.00004 -0.00001 -0.00005 1.04703 D4 1.04712 0.00000 -0.00002 -0.00008 -0.00010 1.04702 D5 3.14152 0.00000 -0.00002 -0.00007 -0.00009 3.14143 D6 -1.04728 0.00000 -0.00002 -0.00007 -0.00009 -1.04737 D7 -1.04729 0.00000 -0.00001 0.00000 -0.00001 -1.04730 D8 1.04711 0.00000 -0.00001 0.00001 -0.00001 1.04710 D9 3.14150 0.00000 -0.00001 0.00001 -0.00001 3.14149 D10 1.04582 0.00000 0.00016 0.00008 0.00024 1.04607 D11 3.14022 0.00000 0.00017 0.00009 0.00026 3.14048 D12 -1.04857 0.00000 0.00017 0.00006 0.00023 -1.04834 D13 3.14024 0.00000 0.00013 0.00007 0.00020 3.14044 D14 -1.04855 0.00000 0.00015 0.00007 0.00022 -1.04833 D15 1.04585 0.00000 0.00014 0.00004 0.00018 1.04604 D16 -1.04860 0.00000 0.00016 0.00011 0.00026 -1.04834 D17 1.04579 0.00000 0.00017 0.00011 0.00028 1.04608 D18 3.14019 0.00000 0.00017 0.00008 0.00025 3.14044 D19 3.14146 0.00000 0.00000 0.00012 0.00012 3.14158 D20 -1.04735 0.00000 0.00001 0.00011 0.00012 -1.04722 D21 1.04711 0.00000 0.00001 0.00003 0.00004 1.04715 D22 1.04706 0.00000 0.00003 0.00009 0.00012 1.04718 D23 3.14144 0.00000 0.00003 0.00009 0.00012 3.14156 D24 -1.04729 0.00000 0.00004 0.00000 0.00004 -1.04725 D25 -1.04729 0.00000 -0.00001 0.00003 0.00002 -1.04728 D26 1.04709 0.00000 -0.00001 0.00002 0.00001 1.04710 D27 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D28 -1.04724 0.00000 0.00002 -0.00014 -0.00012 -1.04736 D29 1.04715 0.00000 0.00001 -0.00012 -0.00011 1.04704 D30 3.14156 0.00000 0.00001 -0.00016 -0.00015 3.14141 D31 1.04718 0.00000 0.00002 -0.00013 -0.00012 1.04707 D32 3.14157 0.00000 0.00001 -0.00011 -0.00010 3.14146 D33 -1.04720 0.00000 0.00001 -0.00015 -0.00015 -1.04735 D34 3.14150 0.00000 0.00003 -0.00004 0.00000 3.14150 D35 -1.04730 0.00000 0.00002 -0.00001 0.00001 -1.04729 D36 1.04711 0.00000 0.00002 -0.00006 -0.00003 1.04708 Item Value Threshold Converged? Maximum Force 0.000418 0.000015 NO RMS Force 0.000113 0.000010 NO Maximum Displacement 0.002397 0.000060 NO RMS Displacement 0.000607 0.000040 NO Predicted change in Energy=-3.720994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374615 -0.072002 0.000026 2 6 0 0.230750 -1.784606 0.000028 3 1 0 -0.129733 -2.307236 -0.890073 4 1 0 1.324054 -1.793357 -0.000095 5 1 0 -0.129510 -2.307191 0.890260 6 6 0 0.230846 0.784207 1.483127 7 1 0 1.324144 0.787493 1.491308 8 1 0 -0.128497 1.816787 1.490071 9 1 0 -0.130552 0.275258 2.380752 10 6 0 -2.191041 -0.071931 -0.000053 11 1 0 -2.563608 0.955974 -0.000042 12 1 0 -2.563609 -0.585826 -0.890272 13 1 0 -2.563726 -0.585915 0.890073 14 6 0 0.230904 0.784168 -1.483094 15 1 0 1.324206 0.788570 -1.490552 16 1 0 -0.129369 0.274461 -2.380754 17 1 0 -0.129520 1.816357 -1.490708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816447 0.000000 3 H 2.418370 1.093330 0.000000 4 H 2.418375 1.093339 1.780345 0.000000 5 H 2.418401 1.093342 1.780334 1.780339 0.000000 6 C 1.816387 2.966207 3.913964 3.168421 3.168295 7 H 2.418353 3.167826 4.166783 2.980784 3.471518 8 H 2.418332 3.913990 4.761581 4.166970 4.167370 9 H 2.418266 3.168821 4.167442 3.473252 2.981713 10 C 1.816426 2.966197 3.168235 3.913975 3.168431 11 H 2.418352 3.913977 4.167066 4.761589 4.167219 12 H 2.418335 3.168304 2.981108 4.167070 3.472497 13 H 2.418367 3.168302 3.472202 4.167151 2.981309 14 C 1.816405 2.966185 3.168361 3.168264 3.913977 15 H 2.418346 3.168392 3.472539 2.981243 4.167169 16 H 2.418326 3.168212 2.981155 3.472153 4.167069 17 H 2.418317 3.913952 4.167107 4.167114 4.761581 6 7 8 9 10 6 C 0.000000 7 H 1.093334 0.000000 8 H 1.093342 1.780340 0.000000 9 H 1.093329 1.780347 1.780344 0.000000 10 C 2.966197 3.913986 3.168882 3.167709 0.000000 11 H 3.168322 4.167388 2.981812 3.471500 1.093341 12 H 3.913948 4.761570 4.167536 4.166633 1.093337 13 H 3.168372 4.166925 3.473229 2.980617 1.093342 14 C 2.966221 3.168951 3.167836 3.913943 2.966165 15 H 3.168315 2.981860 3.471554 4.167350 3.913951 16 H 3.913971 4.167585 4.166781 4.761506 3.168315 17 H 3.168420 3.473343 2.980779 4.166915 3.168210 11 12 13 14 15 11 H 0.000000 12 H 1.780353 0.000000 13 H 1.780372 1.780345 0.000000 14 C 3.168321 3.168222 3.913950 0.000000 15 H 4.167102 4.167062 4.761575 1.093336 0.000000 16 H 3.472430 2.981134 4.167091 1.093340 1.780351 17 H 2.981129 3.472146 4.167060 1.093333 1.780355 16 17 16 H 0.000000 17 H 1.780345 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 -0.000028 -0.000015 -0.000022 2 6 0 0.242281 1.759688 0.379731 3 1 0 1.285438 1.941986 0.651689 4 1 0 -0.009591 2.367453 -0.493523 5 1 0 -0.399894 2.052581 1.214730 6 6 0 -1.736006 -0.288946 -0.449647 7 1 0 -1.998428 0.309301 -1.326353 8 1 0 -1.889988 -1.346388 -0.680950 9 1 0 -2.387963 -0.007583 0.381711 10 6 0 0.421937 -0.997723 1.458034 11 1 0 0.278636 -2.058963 1.237516 12 1 0 1.466060 -0.829349 1.735239 13 1 0 -0.219173 -0.718829 2.298625 14 6 0 1.071823 -0.473001 -1.388096 15 1 0 0.823954 0.123347 -2.270316 16 1 0 2.119197 -0.301826 -1.125230 17 1 0 0.931960 -1.531616 -1.622938 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089368 3.3089117 3.3088639 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 262.6750245601 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.776582 -0.111856 -0.300829 -0.542135 Ang= -78.10 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010802 A.U. after 8 cycles NFock= 8 Conv=0.39D-09 -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 -0.000002364 -0.000021108 -0.000010885 2 6 0.000001723 -0.000000867 0.000011701 3 1 0.000008126 0.000013348 0.000020375 4 1 -0.000032363 -0.000001467 -0.000001537 5 1 0.000013379 0.000014055 -0.000027595 6 6 0.000003603 0.000010582 0.000009748 7 1 -0.000028679 0.000003596 0.000002188 8 1 0.000010033 -0.000032179 0.000002414 9 1 0.000013184 0.000013727 -0.000017887 10 6 -0.000005345 0.000003097 0.000005575 11 1 0.000002845 -0.000033608 0.000000285 12 1 0.000008341 0.000014942 0.000026356 13 1 0.000008700 0.000018612 -0.000028865 14 6 0.000003028 0.000002132 -0.000008856 15 1 -0.000030337 0.000003326 -0.000002760 16 1 0.000013414 0.000016400 0.000023100 17 1 0.000012712 -0.000024589 -0.000003357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033608 RMS 0.000015771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035444 RMS 0.000012556 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= -4.81D-06 DEPred=-3.72D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 7.5192D-01 2.2822D-02 Trust test= 1.29D+00 RLast= 7.61D-03 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00899 0.00900 0.00900 0.00900 0.05281 Eigenvalues --- 0.05281 0.05283 0.06071 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06072 0.06072 Eigenvalues --- 0.11692 0.14672 0.14672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.22807 Eigenvalues --- 0.24602 0.24603 0.24618 0.37170 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.24790260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10418 -0.14210 0.03792 Iteration 1 RMS(Cart)= 0.00008908 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 3.43259 -0.00003 -0.00012 -0.00002 -0.00013 3.43246 R2 3.43247 -0.00001 -0.00013 0.00009 -0.00004 3.43244 R3 3.43255 -0.00001 -0.00013 0.00005 -0.00008 3.43247 R4 3.43251 -0.00001 -0.00013 0.00008 -0.00005 3.43246 R5 2.06609 -0.00003 -0.00004 -0.00003 -0.00007 2.06603 R6 2.06611 -0.00003 -0.00004 -0.00005 -0.00009 2.06602 R7 2.06612 -0.00003 -0.00004 -0.00005 -0.00009 2.06603 R8 2.06610 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R9 2.06612 -0.00003 -0.00004 -0.00005 -0.00009 2.06602 R10 2.06609 -0.00003 -0.00004 -0.00003 -0.00007 2.06603 R11 2.06611 -0.00003 -0.00004 -0.00005 -0.00009 2.06603 R12 2.06611 -0.00003 -0.00004 -0.00005 -0.00008 2.06602 R13 2.06612 -0.00004 -0.00004 -0.00006 -0.00010 2.06602 R14 2.06611 -0.00003 -0.00004 -0.00004 -0.00008 2.06602 R15 2.06611 -0.00003 -0.00004 -0.00005 -0.00008 2.06603 R16 2.06610 -0.00003 -0.00004 -0.00003 -0.00007 2.06603 A1 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A2 1.91060 0.00000 -0.00001 0.00000 0.00000 1.91060 A3 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A4 1.91065 0.00000 0.00001 -0.00002 -0.00002 1.91063 A5 1.91069 0.00000 0.00000 -0.00001 -0.00001 1.91068 A6 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A7 1.91857 0.00000 0.00000 -0.00002 -0.00002 1.91855 A8 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A9 1.91860 0.00000 0.00000 0.00004 0.00004 1.91864 A10 1.90264 0.00000 0.00000 -0.00002 -0.00002 1.90261 A11 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A12 1.90261 0.00000 0.00000 -0.00001 -0.00002 1.90260 A13 1.91861 0.00000 0.00001 0.00003 0.00004 1.91865 A14 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A15 1.91851 0.00001 0.00000 0.00006 0.00005 1.91856 A16 1.90262 0.00000 -0.00001 -0.00003 -0.00003 1.90259 A17 1.90265 -0.00001 0.00000 -0.00004 -0.00004 1.90261 A18 1.90263 0.00000 0.00000 -0.00003 -0.00003 1.90260 A19 1.91856 0.00001 0.00001 0.00008 0.00009 1.91865 A20 1.91854 0.00000 -0.00001 0.00002 0.00001 1.91855 A21 1.91858 0.00000 0.00000 0.00002 0.00003 1.91861 A22 1.90264 -0.00001 0.00000 -0.00004 -0.00004 1.90259 A23 1.90266 -0.00001 0.00000 -0.00005 -0.00005 1.90261 A24 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A25 1.91858 0.00000 0.00001 0.00002 0.00002 1.91861 A26 1.91855 0.00000 0.00000 0.00004 0.00004 1.91860 A27 1.91855 0.00001 0.00000 0.00005 0.00005 1.91860 A28 1.90264 0.00000 0.00000 -0.00004 -0.00004 1.90259 A29 1.90265 -0.00001 0.00000 -0.00006 -0.00006 1.90260 A30 1.90263 0.00000 0.00000 -0.00002 -0.00002 1.90261 D1 3.14143 0.00000 0.00000 -0.00005 -0.00005 3.14138 D2 -1.04735 0.00000 0.00000 -0.00008 -0.00008 -1.04743 D3 1.04703 0.00000 0.00000 -0.00005 -0.00005 1.04698 D4 1.04702 0.00000 -0.00001 -0.00002 -0.00003 1.04700 D5 3.14143 0.00000 -0.00001 -0.00004 -0.00005 3.14138 D6 -1.04737 0.00000 -0.00001 -0.00002 -0.00003 -1.04740 D7 -1.04730 0.00000 0.00000 -0.00007 -0.00007 -1.04737 D8 1.04710 0.00000 0.00000 -0.00009 -0.00009 1.04701 D9 3.14149 0.00000 0.00000 -0.00007 -0.00007 3.14142 D10 1.04607 0.00000 0.00001 0.00018 0.00019 1.04625 D11 3.14048 0.00000 0.00001 0.00017 0.00018 3.14066 D12 -1.04834 0.00000 0.00001 0.00017 0.00018 -1.04816 D13 3.14044 0.00000 0.00001 0.00016 0.00017 3.14061 D14 -1.04833 0.00000 0.00001 0.00015 0.00016 -1.04816 D15 1.04604 0.00000 0.00000 0.00016 0.00016 1.04620 D16 -1.04834 0.00000 0.00001 0.00018 0.00019 -1.04815 D17 1.04608 0.00000 0.00001 0.00017 0.00018 1.04626 D18 3.14044 0.00000 0.00001 0.00017 0.00018 3.14062 D19 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14157 D20 -1.04722 0.00000 0.00001 0.00003 0.00004 -1.04719 D21 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D22 1.04718 0.00000 0.00001 0.00004 0.00005 1.04723 D23 3.14156 0.00000 0.00001 0.00005 0.00006 -3.14157 D24 -1.04725 0.00000 0.00000 0.00004 0.00004 -1.04721 D25 -1.04728 0.00000 0.00000 0.00005 0.00006 -1.04722 D26 1.04710 0.00000 0.00000 0.00006 0.00007 1.04717 D27 3.14148 0.00000 -0.00001 0.00006 0.00005 3.14153 D28 -1.04736 0.00000 -0.00001 -0.00002 -0.00003 -1.04739 D29 1.04704 0.00000 -0.00001 -0.00003 -0.00004 1.04700 D30 3.14141 0.00000 -0.00002 0.00001 -0.00001 3.14140 D31 1.04707 0.00000 -0.00001 -0.00003 -0.00004 1.04702 D32 3.14146 0.00000 -0.00001 -0.00004 -0.00005 3.14142 D33 -1.04735 0.00000 -0.00002 0.00000 -0.00002 -1.04737 D34 3.14150 0.00000 0.00000 -0.00005 -0.00005 3.14145 D35 -1.04729 0.00000 0.00000 -0.00006 -0.00006 -1.04735 D36 1.04708 0.00000 -0.00001 -0.00002 -0.00003 1.04706 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000300 0.000060 NO RMS Displacement 0.000089 0.000040 NO Predicted change in Energy=-2.099589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374620 -0.072015 0.000012 2 6 0 0.230701 -1.784561 0.000033 3 1 0 -0.129818 -2.307176 -0.890018 4 1 0 1.323958 -1.793350 -0.000155 5 1 0 -0.129492 -2.307133 0.890241 6 6 0 0.230832 0.784179 1.483100 7 1 0 1.324089 0.787637 1.491231 8 1 0 -0.128626 1.816666 1.490139 9 1 0 -0.130393 0.275186 2.380727 10 6 0 -2.191005 -0.071928 -0.000046 11 1 0 -2.563638 0.955903 -0.000077 12 1 0 -2.563585 -0.585845 -0.890192 13 1 0 -2.563693 -0.585845 0.890054 14 6 0 0.230932 0.784143 -1.483070 15 1 0 1.324190 0.788576 -1.490509 16 1 0 -0.129255 0.274471 -2.380731 17 1 0 -0.129451 1.816304 -1.490739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816377 0.000000 3 H 2.418268 1.093294 0.000000 4 H 2.418297 1.093292 1.780264 0.000000 5 H 2.418336 1.093294 1.780259 1.780252 0.000000 6 C 1.816368 2.966128 3.913851 3.168379 3.168205 7 H 2.418336 3.167865 4.166780 2.980893 3.471554 8 H 2.418287 3.913869 4.761430 4.166917 4.167205 9 H 2.418264 3.168699 4.167297 3.473123 2.981598 10 C 1.816385 2.966104 3.168102 3.913855 3.168373 11 H 2.418350 3.913883 4.166912 4.761492 4.167150 12 H 2.418275 3.168195 2.980973 4.166921 3.472403 13 H 2.418313 3.168233 3.472086 4.167059 2.981303 14 C 1.816379 2.966114 3.168296 3.168156 3.913885 15 H 2.418311 3.168354 3.472522 2.981191 4.167083 16 H 2.418304 3.168157 2.981128 3.472010 4.167006 17 H 2.418304 3.913865 4.167007 4.166994 4.761491 6 7 8 9 10 6 C 0.000000 7 H 1.093293 0.000000 8 H 1.093293 1.780248 0.000000 9 H 1.093293 1.780260 1.780256 0.000000 10 C 2.966131 3.913903 3.168729 3.167757 0.000000 11 H 3.168338 4.167341 2.981768 3.471640 1.093294 12 H 3.913853 4.761474 4.167381 4.166619 1.093292 13 H 3.168286 4.166859 3.472998 2.980676 1.093291 14 C 2.966170 3.168828 3.167863 3.913888 2.966141 15 H 3.168250 2.981740 3.471586 4.167236 3.913891 16 H 3.913905 4.167449 4.166773 4.761458 3.168354 17 H 3.168407 3.473194 2.980878 4.166928 3.168215 11 12 13 14 15 11 H 0.000000 12 H 1.780251 0.000000 13 H 1.780258 1.780246 0.000000 14 C 3.168342 3.168232 3.913887 0.000000 15 H 4.167085 4.167039 4.761486 1.093293 0.000000 16 H 3.472476 2.981243 4.167093 1.093295 1.780253 17 H 2.981212 3.472172 4.167016 1.093294 1.780253 16 17 16 H 0.000000 17 H 1.780263 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 -0.000007 0.000022 -0.000010 2 6 0 0.256528 -0.377129 1.758163 3 1 0 1.137112 -1.013919 1.877995 4 1 0 0.407446 0.548712 2.319706 5 1 0 -0.617048 -0.898295 2.158840 6 6 0 -1.465191 1.057493 -0.184890 7 1 0 -1.323711 1.990255 0.367585 8 1 0 -1.626051 1.290004 -1.240992 9 1 0 -2.347595 0.543006 0.204925 10 6 0 -0.248913 -1.545798 -0.920738 11 1 0 -0.404141 -1.327385 -1.980688 12 1 0 0.629231 -2.188327 -0.814405 13 1 0 -1.124972 -2.073095 -0.533747 14 6 0 1.457580 0.865412 -0.652521 15 1 0 1.614303 1.797674 -0.103327 16 1 0 2.344397 0.235156 -0.544689 17 1 0 1.311118 1.096012 -1.711135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090805 3.3090326 3.3090011 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 262.6810506602 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.712778 -0.673599 0.102774 0.166280 Ang= -89.08 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012496 A.U. after 7 cycles NFock= 7 Conv=0.32D-09 -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 0.000013120 -0.000003726 -0.000023004 2 6 -0.000002549 0.000001247 -0.000000524 3 1 0.000001710 -0.000002503 0.000001022 4 1 0.000001293 -0.000001012 -0.000000246 5 1 -0.000001146 0.000004010 -0.000002449 6 6 0.000003621 0.000005664 0.000008500 7 1 -0.000001862 -0.000001485 -0.000006474 8 1 -0.000001551 0.000002303 0.000003422 9 1 0.000003512 -0.000000742 -0.000000173 10 6 -0.000005163 -0.000000107 0.000004173 11 1 0.000006391 -0.000001303 0.000005298 12 1 -0.000006727 -0.000000162 0.000000869 13 1 0.000001806 0.000000479 0.000000763 14 6 -0.000009098 -0.000001368 0.000003734 15 1 -0.000000085 0.000000434 -0.000000359 16 1 -0.000002332 0.000000776 0.000006002 17 1 -0.000000941 -0.000002505 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023004 RMS 0.000004991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012611 RMS 0.000003354 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.69D-06 DEPred=-2.10D-08 R= 8.07D+01 TightC=F SS= 1.41D+00 RLast= 7.07D-04 DXNew= 7.5192D-01 2.1206D-03 Trust test= 8.07D+01 RLast= 7.07D-04 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00804 0.00900 0.00900 0.00932 0.05114 Eigenvalues --- 0.05281 0.05298 0.06044 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06071 0.06153 Eigenvalues --- 0.11715 0.14648 0.14690 0.15775 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16955 0.22587 Eigenvalues --- 0.23950 0.24603 0.25054 0.35441 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.40209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85868 0.17750 -0.04987 0.01369 Iteration 1 RMS(Cart)= 0.00007899 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 0.00000 -0.00002 -0.00001 -0.00003 3.43242 R2 3.43244 0.00001 -0.00004 0.00006 0.00002 3.43246 R3 3.43247 0.00000 -0.00003 0.00003 0.00000 3.43247 R4 3.43246 -0.00001 -0.00003 -0.00002 -0.00005 3.43240 R5 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06601 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06600 R8 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R10 2.06603 0.00000 -0.00001 -0.00001 -0.00001 2.06601 R11 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06600 R12 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R13 2.06602 0.00000 0.00000 -0.00002 -0.00002 2.06600 R14 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R15 2.06603 -0.00001 0.00000 -0.00003 -0.00003 2.06600 R16 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06601 A1 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A3 1.91062 0.00000 0.00000 0.00004 0.00004 1.91065 A4 1.91063 0.00000 0.00001 -0.00006 -0.00005 1.91058 A5 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A6 1.91064 0.00000 0.00000 0.00002 0.00001 1.91065 A7 1.91855 0.00001 0.00000 0.00003 0.00004 1.91859 A8 1.91859 0.00000 0.00000 0.00002 0.00002 1.91861 A9 1.91864 -0.00001 -0.00001 -0.00003 -0.00004 1.91860 A10 1.90261 0.00000 0.00000 -0.00001 0.00000 1.90261 A11 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90260 A12 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90259 A13 1.91865 -0.00001 0.00000 -0.00003 -0.00003 1.91862 A14 1.91859 0.00000 0.00000 0.00003 0.00003 1.91862 A15 1.91856 0.00000 -0.00001 0.00002 0.00001 1.91857 A16 1.90259 0.00000 0.00000 0.00000 0.00001 1.90260 A17 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A18 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A19 1.91865 -0.00001 -0.00001 -0.00003 -0.00004 1.91861 A20 1.91855 0.00001 -0.00001 0.00007 0.00006 1.91862 A21 1.91861 0.00000 0.00000 0.00001 0.00000 1.91861 A22 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A23 1.90261 0.00000 0.00001 -0.00003 -0.00002 1.90259 A24 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A25 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A26 1.91860 0.00000 -0.00001 -0.00001 -0.00002 1.91858 A27 1.91860 0.00000 -0.00001 0.00003 0.00002 1.91862 A28 1.90259 0.00000 0.00001 0.00000 0.00000 1.90260 A29 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A30 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 D1 3.14138 0.00000 0.00001 0.00002 0.00003 3.14141 D2 -1.04743 0.00000 0.00001 0.00005 0.00006 -1.04737 D3 1.04698 0.00000 0.00001 0.00003 0.00004 1.04702 D4 1.04700 0.00000 0.00000 0.00009 0.00010 1.04709 D5 3.14138 0.00000 0.00000 0.00012 0.00012 3.14150 D6 -1.04740 0.00000 0.00000 0.00010 0.00011 -1.04729 D7 -1.04737 0.00000 0.00001 0.00004 0.00005 -1.04732 D8 1.04701 0.00000 0.00001 0.00006 0.00007 1.04708 D9 3.14142 0.00000 0.00001 0.00005 0.00006 3.14148 D10 1.04625 0.00000 -0.00002 0.00019 0.00017 1.04642 D11 3.14066 0.00000 -0.00002 0.00020 0.00018 3.14084 D12 -1.04816 0.00000 -0.00002 0.00021 0.00018 -1.04797 D13 3.14061 0.00000 -0.00002 0.00016 0.00014 3.14076 D14 -1.04816 0.00000 -0.00002 0.00017 0.00015 -1.04802 D15 1.04620 0.00000 -0.00002 0.00018 0.00016 1.04636 D16 -1.04815 0.00000 -0.00002 0.00015 0.00013 -1.04802 D17 1.04626 0.00000 -0.00002 0.00016 0.00013 1.04639 D18 3.14062 0.00000 -0.00002 0.00017 0.00014 3.14077 D19 -3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14149 D20 -1.04719 0.00000 0.00000 -0.00011 -0.00011 -1.04729 D21 1.04717 0.00000 0.00000 -0.00007 -0.00007 1.04710 D22 1.04723 0.00000 0.00000 -0.00008 -0.00008 1.04715 D23 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D24 -1.04721 0.00000 -0.00001 -0.00003 -0.00003 -1.04724 D25 -1.04722 0.00000 -0.00001 -0.00005 -0.00006 -1.04728 D26 1.04717 0.00000 -0.00001 -0.00004 -0.00004 1.04713 D27 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D28 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D29 1.04700 0.00000 0.00000 -0.00002 -0.00002 1.04698 D30 3.14140 0.00000 0.00000 -0.00001 -0.00002 3.14138 D31 1.04702 0.00000 0.00000 -0.00001 -0.00001 1.04702 D32 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14140 D33 -1.04737 0.00000 0.00000 -0.00001 -0.00001 -1.04738 D34 3.14145 0.00000 0.00001 -0.00007 -0.00006 3.14139 D35 -1.04735 0.00000 0.00001 -0.00007 -0.00007 -1.04741 D36 1.04706 0.00000 0.00000 -0.00007 -0.00006 1.04699 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000265 0.000060 NO RMS Displacement 0.000079 0.000040 NO Predicted change in Energy=-4.693271D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374605 -0.072032 -0.000035 2 6 0 0.230702 -1.784565 0.000039 3 1 0 -0.129741 -2.307212 -0.890014 4 1 0 1.323951 -1.793377 -0.000050 5 1 0 -0.129575 -2.307092 0.890223 6 6 0 0.230811 0.784172 1.483076 7 1 0 1.324056 0.787749 1.491124 8 1 0 -0.128766 1.816611 1.490212 9 1 0 -0.130286 0.275092 2.380697 10 6 0 -2.190989 -0.071915 -0.000047 11 1 0 -2.563557 0.955926 0.000016 12 1 0 -2.563663 -0.585751 -0.890195 13 1 0 -2.563660 -0.585851 0.890033 14 6 0 0.230938 0.784134 -1.483080 15 1 0 1.324190 0.788597 -1.490503 16 1 0 -0.129219 0.274449 -2.380727 17 1 0 -0.129462 1.816278 -1.490770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816360 0.000000 3 H 2.418274 1.093286 0.000000 4 H 2.418289 1.093285 1.780248 0.000000 5 H 2.418282 1.093281 1.780237 1.780233 0.000000 6 C 1.816379 2.966110 3.913849 3.168340 3.168164 7 H 2.418311 3.167894 4.166789 2.980908 3.471623 8 H 2.418315 3.913860 4.761449 4.166928 4.167123 9 H 2.418278 3.168601 4.167235 3.472942 2.981474 10 C 1.816383 2.966101 3.168176 3.913852 3.168284 11 H 2.418307 3.913844 4.166976 4.761449 4.167016 12 H 2.418319 3.168303 2.981175 4.167045 3.472418 13 H 2.418303 3.168196 3.472119 4.167000 2.981180 14 C 1.816350 2.966118 3.168318 3.168221 3.913849 15 H 2.418281 3.168373 3.472541 2.981282 4.167083 16 H 2.418255 3.168142 2.981141 3.472064 4.166949 17 H 2.418285 3.913859 4.167023 4.167045 4.761439 6 7 8 9 10 6 C 0.000000 7 H 1.093281 0.000000 8 H 1.093288 1.780239 0.000000 9 H 1.093287 1.780244 1.780238 0.000000 10 C 2.966083 3.913841 3.168622 3.167783 0.000000 11 H 3.168195 4.167160 2.981555 3.471597 1.093281 12 H 3.913846 4.761464 4.167302 4.166666 1.093287 13 H 3.168237 4.166824 3.472859 2.980706 1.093278 14 C 2.966157 3.168724 3.167944 3.913870 2.966131 15 H 3.168228 2.981627 3.471680 4.167178 3.913875 16 H 3.913874 4.167339 4.166826 4.761424 3.168359 17 H 3.168406 3.473079 2.980982 4.166954 3.168189 11 12 13 14 15 11 H 0.000000 12 H 1.780237 0.000000 13 H 1.780227 1.780228 0.000000 14 C 3.168326 3.168263 3.913861 0.000000 15 H 4.167041 4.167086 4.761453 1.093287 0.000000 16 H 3.472514 2.981299 4.167072 1.093280 1.780238 17 H 2.981186 3.472142 4.166986 1.093283 1.780234 16 17 16 H 0.000000 17 H 1.780242 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 0.000031 0.000004 0.000014 2 6 0 0.181937 -1.806812 -0.038620 3 1 0 0.859873 -2.095877 -0.846158 4 1 0 0.589281 -2.160739 0.912210 5 1 0 -0.791392 -2.275830 -0.205701 6 6 0 -1.128211 0.466300 1.344956 7 1 0 -0.728100 0.123238 2.302810 8 1 0 -1.242545 1.553163 1.375496 9 1 0 -2.108400 0.009473 1.184286 10 6 0 -0.676975 0.574352 -1.584610 11 1 0 -0.789708 1.661701 -1.569471 12 1 0 -0.003284 0.297476 -2.399937 13 1 0 -1.654608 0.117366 -1.759698 14 6 0 1.623212 0.766157 0.278260 15 1 0 2.037699 0.425493 1.230849 16 1 0 2.308629 0.489997 -0.527469 17 1 0 1.522316 1.854501 0.302651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091229 3.3090547 3.3090348 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 262.6824867632 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.774089 -0.618098 -0.093470 0.100027 Ang= -78.56 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012697 A.U. after 6 cycles NFock= 6 Conv=0.81D-09 -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 0.000018004 0.000020611 -0.000003533 2 6 0.000001725 -0.000000363 -0.000003103 3 1 0.000000400 -0.000005713 -0.000002559 4 1 0.000004611 -0.000000961 -0.000002310 5 1 -0.000003671 -0.000002376 0.000007035 6 6 -0.000004902 -0.000001771 -0.000001603 7 1 0.000006500 0.000002970 -0.000002279 8 1 -0.000004335 0.000000732 0.000000070 9 1 0.000002985 -0.000002887 0.000001588 10 6 -0.000004733 -0.000004124 -0.000000852 11 1 -0.000005869 0.000007855 0.000002059 12 1 -0.000002621 -0.000002344 -0.000002367 13 1 0.000002911 -0.000005327 0.000007518 14 6 -0.000004602 -0.000004841 0.000007405 15 1 0.000005544 0.000001439 -0.000004059 16 1 -0.000003665 -0.000004115 -0.000004191 17 1 -0.000008283 0.000001216 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020611 RMS 0.000005521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010525 RMS 0.000003618 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 1 2 3 4 5 6 DE= -2.01D-07 DEPred=-4.69D-09 R= 4.28D+01 Trust test= 4.28D+01 RLast= 5.98D-04 DXMaxT set to 4.47D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00324 0.00900 0.00903 0.00957 0.04454 Eigenvalues --- 0.05286 0.05688 0.06012 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06071 0.06083 0.06712 Eigenvalues --- 0.11667 0.14598 0.14689 0.14995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16122 0.19753 0.23179 Eigenvalues --- 0.23701 0.24661 0.27737 0.36842 0.37174 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38500 0.61945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18845 -0.32943 0.18656 -0.06125 0.01567 Iteration 1 RMS(Cart)= 0.00019043 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43242 0.00001 -0.00004 0.00001 -0.00004 3.43239 R2 3.43246 0.00000 -0.00005 0.00006 0.00001 3.43246 R3 3.43247 0.00001 -0.00005 0.00007 0.00002 3.43248 R4 3.43240 -0.00001 -0.00006 -0.00005 -0.00011 3.43230 R5 2.06601 0.00001 -0.00001 -0.00001 -0.00002 2.06599 R6 2.06601 0.00000 -0.00001 -0.00002 -0.00003 2.06598 R7 2.06600 0.00001 -0.00001 -0.00002 -0.00003 2.06597 R8 2.06600 0.00001 -0.00001 -0.00002 -0.00003 2.06597 R9 2.06601 0.00000 0.00000 -0.00003 -0.00003 2.06598 R10 2.06601 0.00000 -0.00001 -0.00001 -0.00002 2.06599 R11 2.06600 0.00001 -0.00001 -0.00002 -0.00002 2.06598 R12 2.06601 0.00000 -0.00001 -0.00001 -0.00002 2.06599 R13 2.06600 0.00001 -0.00001 -0.00003 -0.00004 2.06596 R14 2.06601 0.00001 -0.00001 -0.00001 -0.00001 2.06600 R15 2.06600 0.00001 -0.00001 -0.00003 -0.00004 2.06596 R16 2.06601 0.00000 -0.00001 -0.00002 -0.00003 2.06597 A1 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91061 A2 1.91061 0.00000 0.00000 -0.00003 -0.00003 1.91058 A3 1.91065 0.00000 0.00000 0.00007 0.00008 1.91073 A4 1.91058 0.00000 0.00000 -0.00009 -0.00009 1.91049 A5 1.91068 0.00000 0.00000 0.00005 0.00005 1.91073 A6 1.91065 0.00000 0.00000 0.00002 0.00001 1.91066 A7 1.91859 0.00001 0.00001 0.00006 0.00007 1.91866 A8 1.91861 0.00000 0.00000 0.00005 0.00005 1.91866 A9 1.91860 -0.00001 -0.00001 -0.00006 -0.00007 1.91853 A10 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A11 1.90260 0.00000 0.00000 -0.00003 -0.00003 1.90257 A12 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A13 1.91862 0.00000 -0.00001 -0.00001 -0.00002 1.91860 A14 1.91862 0.00000 0.00001 0.00002 0.00002 1.91864 A15 1.91857 0.00000 0.00000 0.00002 0.00002 1.91859 A16 1.90260 0.00000 0.00000 0.00002 0.00002 1.90261 A17 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A18 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90256 A19 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91861 A20 1.91862 0.00000 0.00001 0.00008 0.00009 1.91871 A21 1.91861 -0.00001 0.00000 -0.00004 -0.00004 1.91857 A22 1.90259 0.00000 0.00000 -0.00002 -0.00002 1.90258 A23 1.90259 0.00000 0.00000 -0.00003 -0.00003 1.90256 A24 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90258 A25 1.91861 0.00001 0.00000 0.00005 0.00005 1.91866 A26 1.91858 0.00000 -0.00001 -0.00002 -0.00002 1.91856 A27 1.91862 -0.00001 0.00000 0.00000 -0.00001 1.91861 A28 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90258 A29 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A30 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 D1 3.14141 0.00000 0.00001 -0.00004 -0.00003 3.14138 D2 -1.04737 0.00000 0.00002 0.00000 0.00002 -1.04735 D3 1.04702 0.00000 0.00001 -0.00001 0.00001 1.04703 D4 1.04709 0.00000 0.00002 0.00010 0.00012 1.04721 D5 3.14150 0.00000 0.00003 0.00014 0.00017 -3.14152 D6 -1.04729 0.00000 0.00002 0.00013 0.00015 -1.04714 D7 -1.04732 0.00000 0.00002 0.00005 0.00007 -1.04725 D8 1.04708 0.00000 0.00003 0.00009 0.00012 1.04720 D9 3.14148 0.00000 0.00002 0.00009 0.00011 3.14159 D10 1.04642 0.00000 0.00001 0.00049 0.00050 1.04692 D11 3.14084 0.00000 0.00001 0.00051 0.00052 3.14136 D12 -1.04797 0.00000 0.00001 0.00051 0.00052 -1.04745 D13 3.14076 0.00000 0.00001 0.00038 0.00039 3.14115 D14 -1.04802 0.00000 0.00001 0.00040 0.00041 -1.04760 D15 1.04636 0.00000 0.00001 0.00040 0.00041 1.04677 D16 -1.04802 0.00000 0.00000 0.00038 0.00038 -1.04764 D17 1.04639 0.00000 0.00001 0.00040 0.00041 1.04680 D18 3.14077 0.00000 0.00001 0.00040 0.00040 3.14117 D19 3.14149 0.00000 -0.00002 -0.00020 -0.00022 3.14127 D20 -1.04729 0.00000 -0.00002 -0.00017 -0.00019 -1.04748 D21 1.04710 0.00000 -0.00002 -0.00015 -0.00016 1.04693 D22 1.04715 0.00000 -0.00002 -0.00010 -0.00012 1.04703 D23 3.14155 0.00000 -0.00002 -0.00007 -0.00009 3.14147 D24 -1.04724 0.00000 -0.00001 -0.00005 -0.00006 -1.04731 D25 -1.04728 0.00000 -0.00002 -0.00012 -0.00014 -1.04742 D26 1.04713 0.00000 -0.00002 -0.00009 -0.00010 1.04702 D27 3.14152 0.00000 -0.00001 -0.00007 -0.00008 3.14144 D28 -1.04741 0.00000 0.00000 -0.00014 -0.00015 -1.04755 D29 1.04698 0.00000 0.00000 -0.00014 -0.00015 1.04683 D30 3.14138 0.00000 -0.00001 -0.00016 -0.00017 3.14121 D31 1.04702 0.00000 0.00000 -0.00009 -0.00009 1.04693 D32 3.14140 0.00000 0.00000 -0.00009 -0.00009 3.14132 D33 -1.04738 0.00000 -0.00001 -0.00011 -0.00011 -1.04749 D34 3.14139 0.00000 -0.00001 -0.00016 -0.00016 3.14122 D35 -1.04741 0.00000 0.00000 -0.00016 -0.00016 -1.04757 D36 1.04699 0.00000 -0.00001 -0.00018 -0.00019 1.04680 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000711 0.000060 NO RMS Displacement 0.000190 0.000040 NO Predicted change in Energy=-7.724182D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374539 -0.072022 -0.000113 2 6 0 0.230665 -1.784571 0.000061 3 1 0 -0.129701 -2.307286 -0.889970 4 1 0 1.323898 -1.793503 0.000104 5 1 0 -0.129772 -2.306988 0.890227 6 6 0 0.230789 0.784155 1.483053 7 1 0 1.324018 0.788095 1.490931 8 1 0 -0.129142 1.816452 1.490438 9 1 0 -0.129979 0.274816 2.380644 10 6 0 -2.190931 -0.071863 -0.000061 11 1 0 -2.563472 0.955975 0.000171 12 1 0 -2.563736 -0.585567 -0.890218 13 1 0 -2.563539 -0.585871 0.889981 14 6 0 0.230977 0.784119 -1.483116 15 1 0 1.324221 0.788719 -1.490526 16 1 0 -0.129085 0.274353 -2.380729 17 1 0 -0.129547 1.816200 -1.490876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816341 0.000000 3 H 2.418305 1.093275 0.000000 4 H 2.418302 1.093269 1.780212 0.000000 5 H 2.418200 1.093266 1.780196 1.780208 0.000000 6 C 1.816382 2.966078 3.913847 3.168334 3.168061 7 H 2.418287 3.168079 4.166938 2.981143 3.471871 8 H 2.418325 3.913828 4.761466 4.167036 4.166895 9 H 2.418287 3.168330 4.167034 3.472559 2.981117 10 C 1.816393 2.966058 3.168237 3.913830 3.168087 11 H 2.418307 3.913796 4.167070 4.761436 4.166777 12 H 2.418388 3.168420 2.981417 4.167191 3.472385 13 H 2.418270 3.168031 3.472040 4.166824 2.980850 14 C 1.816294 2.966139 3.168390 3.168367 3.913801 15 H 2.418262 3.168522 3.472723 2.981585 4.167191 16 H 2.418172 3.168083 2.981146 3.472112 4.166831 17 H 2.418218 3.913846 4.167040 4.167190 4.761337 6 7 8 9 10 6 C 0.000000 7 H 1.093265 0.000000 8 H 1.093271 1.780222 0.000000 9 H 1.093274 1.780211 1.780199 0.000000 10 C 2.965994 3.913752 3.168326 3.167881 0.000000 11 H 3.168021 4.166909 2.981154 3.471674 1.093269 12 H 3.913812 4.761455 4.167069 4.166770 1.093277 13 H 3.168118 4.166776 3.472461 2.980784 1.093259 14 C 2.966169 3.168551 3.168189 3.913863 2.966108 15 H 3.168247 2.981457 3.471980 4.167103 3.913871 16 H 3.913850 4.167157 4.167013 4.761373 3.168384 17 H 3.168472 3.472899 2.981314 4.167077 3.168062 11 12 13 14 15 11 H 0.000000 12 H 1.780209 0.000000 13 H 1.780183 1.780200 0.000000 14 C 3.168379 3.168278 3.913794 0.000000 15 H 4.167051 4.167162 4.761406 1.093279 0.000000 16 H 3.472684 2.981377 4.167025 1.093259 1.780206 17 H 2.981141 3.471966 4.166862 1.093265 1.780213 16 17 16 H 0.000000 17 H 1.780205 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 0.000093 -0.000021 0.000037 2 6 0 -0.248549 -1.799260 -0.003419 3 1 0 0.342240 -2.255598 -0.802152 4 1 0 0.063928 -2.220514 0.955820 5 1 0 -1.304941 -2.029055 -0.166090 6 6 0 -0.986702 0.744960 1.330631 7 1 0 -0.678297 0.336509 2.296696 8 1 0 -0.842350 1.828622 1.339681 9 1 0 -2.046830 0.528229 1.174416 10 6 0 -0.522823 0.686438 -1.598279 11 1 0 -0.376584 1.769866 -1.604276 12 1 0 0.066727 0.243049 -2.405181 13 1 0 -1.580527 0.468939 -1.769071 14 6 0 1.757970 0.367890 0.271028 15 1 0 2.080687 -0.041905 1.231851 16 1 0 2.359059 -0.077649 -0.526092 17 1 0 1.916111 1.449653 0.274079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092307 3.3091225 3.3090166 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 262.6847630396 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= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992902 0.009720 0.001138 0.118530 Ang= 13.66 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010939 A.U. after 7 cycles NFock= 7 Conv=0.26D-09 -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 -0.000035421 0.000000620 0.000031897 2 6 0.000004976 -0.000003603 -0.000002225 3 1 -0.000007076 0.000000734 -0.000011789 4 1 0.000013759 0.000004850 -0.000000853 5 1 -0.000006562 -0.000007559 0.000015987 6 6 -0.000000082 -0.000005951 -0.000010026 7 1 0.000020207 0.000001948 0.000000005 8 1 -0.000003446 0.000012490 -0.000004510 9 1 -0.000002679 -0.000012219 0.000009279 10 6 0.000010456 0.000001276 -0.000015174 11 1 -0.000006155 0.000014950 -0.000000394 12 1 0.000000520 -0.000004943 -0.000007382 13 1 -0.000003368 -0.000012352 0.000019711 14 6 0.000018478 0.000003679 -0.000005502 15 1 0.000011144 0.000001774 -0.000002541 16 1 -0.000008262 -0.000008687 -0.000019500 17 1 -0.000006488 0.000012992 0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035421 RMS 0.000011333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029584 RMS 0.000007674 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.76D-06 DEPred=-7.72D-09 R=-2.28D+02 Trust test=-2.28D+02 RLast= 1.51D-03 DXMaxT set to 2.24D-01 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.00439 0.00900 0.00909 0.00963 0.05063 Eigenvalues --- 0.05597 0.05805 0.06021 0.06071 0.06071 Eigenvalues --- 0.06071 0.06071 0.06088 0.06219 0.06752 Eigenvalues --- 0.11072 0.14690 0.14792 0.15363 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16135 0.16744 0.20076 0.23359 Eigenvalues --- 0.24587 0.26409 0.29551 0.34937 0.37183 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37404 0.39914 0.45870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.55916 -0.04422 0.30709 0.17539 0.00259 Iteration 1 RMS(Cart)= 0.00007061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43239 0.00001 0.00006 -0.00002 0.00004 3.43242 R2 3.43246 0.00000 0.00000 0.00001 0.00001 3.43247 R3 3.43248 0.00000 0.00001 -0.00001 0.00000 3.43249 R4 3.43230 0.00003 0.00009 0.00002 0.00011 3.43240 R5 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R6 2.06598 0.00001 0.00004 0.00000 0.00003 2.06601 R7 2.06597 0.00002 0.00004 0.00000 0.00004 2.06601 R8 2.06597 0.00002 0.00004 0.00000 0.00004 2.06601 R9 2.06598 0.00001 0.00003 0.00000 0.00003 2.06602 R10 2.06599 0.00001 0.00003 0.00000 0.00003 2.06602 R11 2.06598 0.00002 0.00004 0.00000 0.00003 2.06601 R12 2.06599 0.00001 0.00003 0.00000 0.00002 2.06602 R13 2.06596 0.00002 0.00004 0.00000 0.00005 2.06601 R14 2.06600 0.00001 0.00003 0.00000 0.00003 2.06602 R15 2.06596 0.00002 0.00005 0.00000 0.00005 2.06601 R16 2.06597 0.00001 0.00004 0.00000 0.00004 2.06601 A1 1.91061 0.00000 0.00002 -0.00003 -0.00002 1.91059 A2 1.91058 0.00000 0.00001 0.00000 0.00001 1.91059 A3 1.91073 0.00000 -0.00005 0.00001 -0.00005 1.91069 A4 1.91049 0.00001 0.00007 0.00001 0.00008 1.91057 A5 1.91073 0.00000 -0.00002 -0.00002 -0.00004 1.91069 A6 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91067 A7 1.91866 -0.00001 -0.00005 -0.00001 -0.00006 1.91860 A8 1.91866 -0.00001 -0.00004 0.00000 -0.00004 1.91862 A9 1.91853 0.00000 0.00004 -0.00002 0.00002 1.91855 A10 1.90259 0.00001 0.00002 0.00001 0.00003 1.90262 A11 1.90257 0.00000 0.00002 0.00001 0.00003 1.90260 A12 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A13 1.91860 0.00000 0.00002 -0.00001 0.00001 1.91860 A14 1.91864 0.00000 -0.00003 0.00000 -0.00003 1.91862 A15 1.91859 -0.00001 -0.00003 0.00000 -0.00003 1.91856 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.90259 0.00000 0.00002 -0.00001 0.00001 1.90260 A18 1.90256 0.00001 0.00003 0.00001 0.00004 1.90260 A19 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A20 1.91871 -0.00001 -0.00007 0.00002 -0.00005 1.91865 A21 1.91857 -0.00001 0.00001 -0.00002 -0.00001 1.91856 A22 1.90258 0.00000 0.00002 0.00000 0.00002 1.90260 A23 1.90256 0.00000 0.00003 0.00000 0.00003 1.90259 A24 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A25 1.91866 0.00000 -0.00003 0.00002 -0.00001 1.91865 A26 1.91856 0.00000 0.00001 0.00000 0.00001 1.91857 A27 1.91861 -0.00001 -0.00002 -0.00001 -0.00003 1.91858 A28 1.90258 0.00000 0.00001 0.00000 0.00001 1.90260 A29 1.90259 0.00000 0.00002 -0.00001 0.00000 1.90259 A30 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 D1 3.14138 0.00000 0.00001 0.00005 0.00005 3.14143 D2 -1.04735 0.00000 -0.00002 0.00005 0.00003 -1.04733 D3 1.04703 0.00000 -0.00001 0.00005 0.00004 1.04706 D4 1.04721 0.00000 -0.00009 0.00005 -0.00005 1.04716 D5 -3.14152 0.00000 -0.00012 0.00005 -0.00007 3.14159 D6 -1.04714 0.00000 -0.00011 0.00005 -0.00006 -1.04720 D7 -1.04725 0.00000 -0.00004 0.00001 -0.00003 -1.04728 D8 1.04720 0.00000 -0.00007 0.00002 -0.00006 1.04715 D9 3.14159 0.00000 -0.00006 0.00002 -0.00005 3.14154 D10 1.04692 0.00000 -0.00034 0.00018 -0.00016 1.04677 D11 3.14136 0.00000 -0.00035 0.00018 -0.00017 3.14119 D12 -1.04745 0.00000 -0.00035 0.00019 -0.00016 -1.04761 D13 3.14115 0.00000 -0.00027 0.00017 -0.00010 3.14105 D14 -1.04760 0.00000 -0.00028 0.00017 -0.00011 -1.04772 D15 1.04677 0.00000 -0.00029 0.00019 -0.00010 1.04667 D16 -1.04764 0.00000 -0.00027 0.00020 -0.00007 -1.04770 D17 1.04680 0.00000 -0.00028 0.00020 -0.00008 1.04672 D18 3.14117 0.00000 -0.00028 0.00021 -0.00007 3.14110 D19 3.14127 0.00000 0.00015 -0.00007 0.00008 3.14135 D20 -1.04748 0.00000 0.00013 -0.00005 0.00008 -1.04740 D21 1.04693 0.00000 0.00010 -0.00005 0.00005 1.04699 D22 1.04703 0.00000 0.00008 -0.00004 0.00005 1.04707 D23 3.14147 0.00000 0.00006 -0.00002 0.00004 3.14150 D24 -1.04731 0.00000 0.00004 -0.00002 0.00001 -1.04729 D25 -1.04742 0.00000 0.00008 -0.00004 0.00004 -1.04738 D26 1.04702 0.00000 0.00006 -0.00003 0.00003 1.04705 D27 3.14144 0.00000 0.00003 -0.00003 0.00001 3.14144 D28 -1.04755 0.00000 0.00008 -0.00001 0.00007 -1.04748 D29 1.04683 0.00000 0.00008 0.00001 0.00009 1.04692 D30 3.14121 0.00000 0.00009 0.00000 0.00009 3.14130 D31 1.04693 -0.00001 0.00005 -0.00005 0.00000 1.04693 D32 3.14132 0.00000 0.00005 -0.00004 0.00002 3.14133 D33 -1.04749 0.00000 0.00006 -0.00004 0.00001 -1.04748 D34 3.14122 0.00000 0.00011 -0.00003 0.00008 3.14130 D35 -1.04757 0.00000 0.00011 -0.00002 0.00010 -1.04748 D36 1.04680 0.00000 0.00012 -0.00002 0.00009 1.04690 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000252 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-5.733039D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374593 -0.072019 -0.000067 2 6 0 0.230668 -1.784569 0.000076 3 1 0 -0.129730 -2.307237 -0.889987 4 1 0 1.323919 -1.793424 0.000077 5 1 0 -0.129725 -2.307032 0.890259 6 6 0 0.230820 0.784159 1.483067 7 1 0 1.324072 0.787988 1.490956 8 1 0 -0.129009 1.816512 1.490373 9 1 0 -0.130027 0.274870 2.380675 10 6 0 -2.190986 -0.071888 -0.000068 11 1 0 -2.563552 0.955960 0.000096 12 1 0 -2.563708 -0.585656 -0.890239 13 1 0 -2.563608 -0.585894 0.890001 14 6 0 0.230979 0.784129 -1.483112 15 1 0 1.324237 0.788671 -1.490521 16 1 0 -0.129132 0.274396 -2.380756 17 1 0 -0.129500 1.816246 -1.490828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816361 0.000000 3 H 2.418287 1.093289 0.000000 4 H 2.418300 1.093287 1.780257 0.000000 5 H 2.418248 1.093288 1.780246 1.780253 0.000000 6 C 1.816385 2.966079 3.913836 3.168290 3.168103 7 H 2.418310 3.168012 4.166875 2.981007 3.471816 8 H 2.418321 3.913839 4.761452 4.166967 4.166984 9 H 2.418280 3.168381 4.167074 3.472613 2.981200 10 C 1.816393 2.966088 3.168204 3.913852 3.168177 11 H 2.418323 3.913842 4.167036 4.761464 4.166896 12 H 2.418357 3.168373 2.981290 4.167134 3.472403 13 H 2.418280 3.168086 3.472052 4.166889 2.980957 14 C 1.816350 2.966151 3.168352 3.168303 3.913857 15 H 2.418319 3.168491 3.472652 2.981459 4.167193 16 H 2.418250 3.168146 2.981145 3.472118 4.166931 17 H 2.418260 3.913870 4.167028 4.167125 4.761407 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093289 1.780254 0.000000 9 H 1.093291 1.780251 1.780252 0.000000 10 C 2.966083 3.913843 3.168473 3.167922 0.000000 11 H 3.168160 4.167073 2.981356 3.471756 1.093288 12 H 3.913868 4.761493 4.167192 4.166795 1.093290 13 H 3.168217 4.166863 3.472647 2.980829 1.093285 14 C 2.966179 3.168587 3.168126 3.913888 2.966159 15 H 3.168250 2.981477 3.471904 4.167138 3.913925 16 H 3.913892 4.167220 4.166985 4.761431 3.168411 17 H 3.168451 3.472926 2.981201 4.167058 3.168145 11 12 13 14 15 11 H 0.000000 12 H 1.780245 0.000000 13 H 1.780237 1.780240 0.000000 14 C 3.168412 3.168293 3.913866 0.000000 15 H 4.167113 4.167161 4.761476 1.093293 0.000000 16 H 3.472663 2.981358 4.167089 1.093285 1.780246 17 H 2.981201 3.472061 4.166954 1.093284 1.780242 16 17 16 H 0.000000 17 H 1.780245 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 0.000055 -0.000013 0.000003 2 6 0 -0.424916 -1.116897 -1.367891 3 1 0 0.065448 -0.784218 -2.286667 4 1 0 -0.094672 -2.132927 -1.135728 5 1 0 -1.507117 -1.120895 -1.523145 6 6 0 -0.820816 -0.563671 1.519119 7 1 0 -0.493026 -1.577076 1.765780 8 1 0 -0.569632 0.103542 2.347983 9 1 0 -1.905025 -0.564376 1.378495 10 6 0 -0.553821 1.683345 -0.398506 11 1 0 -0.301815 2.362252 0.420552 12 1 0 -0.063953 2.030355 -1.312232 13 1 0 -1.636641 1.693448 -0.549079 14 6 0 1.799493 -0.002767 0.247276 15 1 0 2.141053 -1.013052 0.488005 16 1 0 2.301245 0.335279 -0.663351 17 1 0 2.063666 0.667814 1.069349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091449 3.3090228 3.3090073 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 262.6819164321 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899654 -0.432595 -0.050410 0.030707 Ang= -51.77 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011387 A.U. after 6 cycles NFock= 6 Conv=0.86D-09 -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 -0.000015242 -0.000004548 0.000009410 2 6 0.000001638 -0.000000682 -0.000005320 3 1 -0.000000764 -0.000001305 -0.000002730 4 1 0.000002567 0.000000868 -0.000000777 5 1 0.000003250 -0.000003057 0.000000291 6 6 0.000001525 0.000002007 -0.000001725 7 1 0.000002162 0.000000842 -0.000002488 8 1 -0.000002561 -0.000000479 0.000002722 9 1 0.000003511 0.000000424 0.000004257 10 6 0.000005329 0.000001544 -0.000003787 11 1 -0.000003570 0.000003442 -0.000001095 12 1 0.000000971 -0.000000779 -0.000001801 13 1 0.000001955 0.000000988 0.000004351 14 6 0.000005297 0.000001137 -0.000002959 15 1 0.000001127 -0.000002779 0.000002969 16 1 -0.000002989 -0.000000557 -0.000004401 17 1 -0.000004207 0.000002933 0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015242 RMS 0.000003695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006777 RMS 0.000002767 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.48D-07 DEPred=-5.73D-09 R= 7.81D+01 Trust test= 7.81D+01 RLast= 5.20D-04 DXMaxT set to 2.24D-01 ITU= 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00893 0.00907 0.00998 0.04187 Eigenvalues --- 0.05678 0.05720 0.06028 0.06055 0.06071 Eigenvalues --- 0.06071 0.06071 0.06090 0.06195 0.06766 Eigenvalues --- 0.11989 0.14689 0.14865 0.15258 0.15734 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16232 0.18302 0.20100 0.23360 Eigenvalues --- 0.24127 0.29293 0.31068 0.36979 0.37201 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37317 0.38724 0.43508 0.52618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.35645165D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03625 0.46889 -0.24130 0.44885 0.28731 Iteration 1 RMS(Cart)= 0.00009523 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43242 0.00001 0.00004 -0.00003 0.00002 3.43244 R2 3.43247 0.00001 -0.00001 0.00004 0.00002 3.43249 R3 3.43249 0.00000 0.00002 -0.00002 -0.00001 3.43248 R4 3.43240 0.00000 0.00000 0.00004 0.00005 3.43245 R5 2.06602 0.00000 0.00001 0.00000 0.00001 2.06603 R6 2.06601 0.00000 0.00002 -0.00001 0.00001 2.06603 R7 2.06601 0.00000 0.00002 0.00000 0.00002 2.06603 R8 2.06601 0.00000 0.00001 0.00000 0.00002 2.06603 R9 2.06602 0.00000 0.00002 0.00000 0.00001 2.06603 R10 2.06602 0.00000 0.00001 0.00001 0.00002 2.06604 R11 2.06601 0.00000 0.00002 -0.00001 0.00002 2.06603 R12 2.06602 0.00000 0.00002 -0.00001 0.00001 2.06603 R13 2.06601 0.00000 0.00002 0.00001 0.00002 2.06603 R14 2.06602 0.00000 0.00001 0.00000 0.00001 2.06604 R15 2.06601 0.00000 0.00002 0.00001 0.00002 2.06603 R16 2.06601 0.00000 0.00002 -0.00001 0.00001 2.06602 A1 1.91059 0.00000 0.00004 -0.00005 -0.00002 1.91057 A2 1.91059 0.00000 0.00000 0.00003 0.00003 1.91062 A3 1.91069 0.00000 -0.00002 0.00000 -0.00003 1.91066 A4 1.91057 0.00000 0.00001 0.00003 0.00004 1.91061 A5 1.91069 0.00000 0.00001 -0.00005 -0.00004 1.91066 A6 1.91067 0.00000 -0.00003 0.00004 0.00001 1.91068 A7 1.91860 0.00000 0.00000 -0.00002 -0.00002 1.91858 A8 1.91862 0.00000 -0.00001 -0.00002 -0.00002 1.91860 A9 1.91855 0.00000 0.00003 -0.00004 -0.00001 1.91854 A10 1.90262 0.00000 -0.00001 0.00002 0.00002 1.90263 A11 1.90260 0.00000 -0.00001 0.00003 0.00002 1.90262 A12 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A13 1.91860 0.00000 0.00002 -0.00004 -0.00002 1.91858 A14 1.91862 0.00000 -0.00001 0.00000 -0.00001 1.91861 A15 1.91856 0.00001 -0.00001 0.00001 0.00001 1.91857 A16 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A17 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A18 1.90260 0.00000 -0.00001 0.00002 0.00002 1.90262 A19 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A20 1.91865 0.00000 -0.00004 0.00004 0.00000 1.91865 A21 1.91856 0.00000 0.00002 -0.00006 -0.00004 1.91852 A22 1.90260 0.00000 0.00000 0.00000 0.00001 1.90260 A23 1.90259 0.00000 0.00001 -0.00001 0.00001 1.90260 A24 1.90259 0.00000 0.00000 0.00002 0.00002 1.90261 A25 1.91865 -0.00001 -0.00003 0.00003 0.00000 1.91865 A26 1.91857 0.00000 0.00000 0.00001 0.00001 1.91858 A27 1.91858 0.00000 0.00000 -0.00004 -0.00004 1.91854 A28 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A29 1.90259 0.00000 0.00002 -0.00001 0.00001 1.90260 A30 1.90261 0.00000 0.00000 0.00000 0.00001 1.90261 D1 3.14143 0.00000 -0.00004 0.00011 0.00007 3.14150 D2 -1.04733 0.00000 -0.00006 0.00012 0.00006 -1.04726 D3 1.04706 0.00000 -0.00005 0.00012 0.00006 1.04713 D4 1.04716 0.00000 -0.00008 0.00008 0.00001 1.04717 D5 3.14159 0.00000 -0.00009 0.00009 0.00000 -3.14159 D6 -1.04720 0.00000 -0.00009 0.00009 0.00000 -1.04720 D7 -1.04728 0.00000 -0.00002 0.00002 -0.00001 -1.04729 D8 1.04715 0.00000 -0.00003 0.00002 -0.00001 1.04714 D9 3.14154 0.00000 -0.00003 0.00002 -0.00001 3.14153 D10 1.04677 0.00000 -0.00028 0.00049 0.00021 1.04698 D11 3.14119 0.00000 -0.00028 0.00047 0.00020 3.14139 D12 -1.04761 0.00000 -0.00029 0.00051 0.00022 -1.04739 D13 3.14105 0.00000 -0.00025 0.00051 0.00026 3.14131 D14 -1.04772 0.00000 -0.00025 0.00050 0.00025 -1.04746 D15 1.04667 0.00000 -0.00027 0.00054 0.00027 1.04694 D16 -1.04770 0.00000 -0.00028 0.00055 0.00028 -1.04742 D17 1.04672 0.00000 -0.00027 0.00054 0.00027 1.04699 D18 3.14110 0.00000 -0.00029 0.00058 0.00029 3.14139 D19 3.14135 0.00000 0.00011 -0.00009 0.00002 3.14137 D20 -1.04740 0.00000 0.00009 -0.00006 0.00003 -1.04737 D21 1.04699 0.00000 0.00008 -0.00004 0.00003 1.04702 D22 1.04707 0.00000 0.00006 -0.00006 0.00000 1.04707 D23 3.14150 0.00000 0.00004 -0.00003 0.00001 3.14151 D24 -1.04729 0.00000 0.00003 -0.00002 0.00001 -1.04728 D25 -1.04738 0.00000 0.00006 -0.00005 0.00001 -1.04737 D26 1.04705 0.00000 0.00004 -0.00001 0.00002 1.04707 D27 3.14144 0.00000 0.00003 0.00000 0.00002 3.14147 D28 -1.04748 0.00000 0.00003 0.00000 0.00002 -1.04746 D29 1.04692 0.00000 0.00001 0.00003 0.00004 1.04696 D30 3.14130 0.00000 0.00002 0.00001 0.00003 3.14133 D31 1.04693 0.00000 0.00006 -0.00010 -0.00004 1.04689 D32 3.14133 0.00000 0.00005 -0.00007 -0.00002 3.14131 D33 -1.04748 0.00000 0.00005 -0.00009 -0.00003 -1.04751 D34 3.14130 0.00000 0.00006 -0.00007 -0.00001 3.14130 D35 -1.04748 0.00000 0.00005 -0.00003 0.00002 -1.04746 D36 1.04690 0.00000 0.00006 -0.00005 0.00000 1.04690 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000451 0.000060 NO RMS Displacement 0.000095 0.000040 NO Predicted change in Energy=-4.934030D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374637 -0.072030 -0.000055 2 6 0 0.230651 -1.784578 0.000094 3 1 0 -0.129724 -2.307231 -0.889994 4 1 0 1.323909 -1.793393 0.000124 5 1 0 -0.129763 -2.307047 0.890276 6 6 0 0.230835 0.784158 1.483066 7 1 0 1.324097 0.788165 1.490781 8 1 0 -0.129172 1.816454 1.490483 9 1 0 -0.129788 0.274736 2.380699 10 6 0 -2.191027 -0.071870 -0.000097 11 1 0 -2.563584 0.955990 0.000042 12 1 0 -2.563739 -0.585658 -0.890265 13 1 0 -2.563640 -0.585858 0.890000 14 6 0 0.231006 0.784111 -1.483105 15 1 0 1.324271 0.788636 -1.490480 16 1 0 -0.129101 0.274391 -2.380773 17 1 0 -0.129469 1.816236 -1.490798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418284 1.093295 0.000000 4 H 2.418295 1.093294 1.780277 0.000000 5 H 2.418254 1.093296 1.780270 1.780273 0.000000 6 C 1.816398 2.966076 3.913835 3.168233 3.168119 7 H 2.418310 3.168088 4.166913 2.981024 3.471981 8 H 2.418331 3.913842 4.761454 4.166966 4.166954 9 H 2.418302 3.168276 4.167012 3.472396 2.981101 10 C 1.816390 2.966124 3.168237 3.913875 3.168215 11 H 2.418329 3.913881 4.167067 4.761482 4.166943 12 H 2.418358 3.168400 2.981315 4.167160 3.472426 13 H 2.418254 3.168111 3.472097 4.166901 2.980982 14 C 1.816376 2.966149 3.168328 3.168270 3.913867 15 H 2.418347 3.168477 3.472618 2.981405 4.167189 16 H 2.418288 3.168170 2.981140 3.472123 4.166964 17 H 2.418257 3.913860 4.167006 4.167082 4.761404 6 7 8 9 10 6 C 0.000000 7 H 1.093297 0.000000 8 H 1.093295 1.780272 0.000000 9 H 1.093299 1.780265 1.780275 0.000000 10 C 2.966137 3.913882 3.168413 3.168127 0.000000 11 H 3.168228 4.167077 2.981305 3.472031 1.093296 12 H 3.913916 4.761516 4.167159 4.166965 1.093294 13 H 3.168243 4.166939 3.472509 2.981013 1.093296 14 C 2.966172 3.168417 3.168231 3.913901 2.966187 15 H 3.168217 2.981261 3.472037 4.167062 3.913954 16 H 3.913907 4.167095 4.167083 4.761472 3.168447 17 H 3.168418 3.472693 2.981281 4.167098 3.168147 11 12 13 14 15 11 H 0.000000 12 H 1.780259 0.000000 13 H 1.780259 1.780265 0.000000 14 C 3.168439 3.168332 3.913885 0.000000 15 H 4.167143 4.167201 4.761489 1.093299 0.000000 16 H 3.472688 2.981403 4.167130 1.093297 1.780269 17 H 2.981198 3.472089 4.166947 1.093290 1.780259 16 17 16 H 0.000000 17 H 1.780264 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 0.000033 0.000017 -0.000003 2 6 0 -0.386254 -0.708409 -1.627304 3 1 0 -0.022777 -0.046296 -2.417736 4 1 0 0.093815 -1.685068 -1.732009 5 1 0 -1.467573 -0.829826 -1.733626 6 6 0 -0.609017 -1.109136 1.303123 7 1 0 -0.130287 -2.087922 1.213155 8 1 0 -0.380116 -0.689742 2.286489 9 1 0 -1.691493 -1.232364 1.211673 10 6 0 -0.803113 1.621257 0.160648 11 1 0 -0.575549 2.054622 1.138250 12 1 0 -0.441642 2.295287 -0.620577 13 1 0 -1.886520 1.511600 0.063167 14 6 0 1.798356 0.196261 0.163532 15 1 0 2.289530 -0.775835 0.068241 16 1 0 2.173041 0.862741 -0.617950 17 1 0 2.039247 0.622707 1.140976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090890 3.3090349 3.3089536 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 262.6805520939 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984969 -0.153850 -0.031200 -0.072062 Ang= -19.89 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011007 A.U. after 6 cycles NFock= 6 Conv=0.74D-09 -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 0.000030704 -0.000020133 0.000012705 2 6 -0.000016911 0.000009224 -0.000000963 3 1 0.000002018 -0.000001802 0.000003554 4 1 -0.000000481 -0.000006372 0.000000044 5 1 -0.000000417 0.000001874 -0.000006735 6 6 -0.000006433 -0.000001949 -0.000006611 7 1 -0.000004116 0.000001532 0.000001414 8 1 0.000003107 -0.000001548 0.000001459 9 1 0.000002750 0.000004561 -0.000002347 10 6 -0.000005090 0.000009556 -0.000000224 11 1 0.000005403 -0.000003625 -0.000000708 12 1 0.000000447 0.000002983 -0.000000053 13 1 -0.000008749 0.000004581 -0.000001136 14 6 0.000000922 -0.000000141 -0.000001305 15 1 -0.000005409 -0.000002233 0.000002247 16 1 0.000001662 0.000001851 0.000002105 17 1 0.000000592 0.000001643 -0.000003445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030704 RMS 0.000006980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012708 RMS 0.000003708 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.80D-07 DEPred=-4.93D-09 R=-7.71D+01 Trust test=-7.71D+01 RLast= 7.82D-04 DXMaxT set to 1.12D-01 ITU= -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00147 0.00917 0.00949 0.01087 0.05629 Eigenvalues --- 0.05847 0.05998 0.06047 0.06071 0.06071 Eigenvalues --- 0.06073 0.06110 0.06372 0.07035 0.08576 Eigenvalues --- 0.11210 0.14706 0.14853 0.15762 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16026 Eigenvalues --- 0.16780 0.18481 0.20284 0.21685 0.23558 Eigenvalues --- 0.28629 0.29490 0.32231 0.35572 0.37207 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37249 0.37728 0.39178 0.45235 0.47387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.08555406D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87014 -0.12280 0.37146 -0.34553 0.22672 Iteration 1 RMS(Cart)= 0.00015955 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43244 -0.00001 -0.00001 -0.00005 -0.00005 3.43238 R2 3.43249 -0.00001 -0.00001 0.00000 -0.00001 3.43249 R3 3.43248 0.00001 0.00000 0.00001 0.00001 3.43249 R4 3.43245 0.00000 -0.00003 0.00006 0.00003 3.43248 R5 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R6 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R7 2.06603 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R8 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R9 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06602 R10 2.06604 -0.00001 -0.00001 0.00001 0.00000 2.06603 R11 2.06603 -0.00001 -0.00001 -0.00001 -0.00002 2.06601 R12 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R13 2.06603 0.00000 -0.00001 0.00003 0.00001 2.06604 R14 2.06604 -0.00001 -0.00001 -0.00001 -0.00001 2.06602 R15 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R16 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 A1 1.91057 0.00001 0.00001 0.00002 0.00003 1.91060 A2 1.91062 0.00000 -0.00001 0.00003 0.00002 1.91064 A3 1.91066 0.00000 0.00002 0.00002 0.00004 1.91069 A4 1.91061 0.00000 -0.00003 0.00002 -0.00001 1.91061 A5 1.91066 0.00000 0.00002 -0.00006 -0.00004 1.91062 A6 1.91068 0.00000 0.00000 -0.00003 -0.00004 1.91064 A7 1.91858 0.00000 0.00002 -0.00001 0.00001 1.91859 A8 1.91860 0.00001 0.00002 0.00001 0.00002 1.91862 A9 1.91854 0.00000 0.00000 -0.00003 -0.00003 1.91851 A10 1.90263 -0.00001 -0.00001 0.00000 -0.00001 1.90262 A11 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A12 1.90262 0.00000 -0.00001 0.00001 0.00001 1.90263 A13 1.91858 0.00000 0.00001 -0.00001 0.00000 1.91858 A14 1.91861 0.00000 0.00000 0.00000 0.00001 1.91862 A15 1.91857 0.00000 0.00001 0.00001 0.00002 1.91859 A16 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A17 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A18 1.90262 0.00000 -0.00001 0.00002 0.00001 1.90263 A19 1.91861 -0.00001 0.00001 -0.00003 -0.00002 1.91859 A20 1.91865 0.00000 0.00001 0.00002 0.00003 1.91868 A21 1.91852 0.00001 0.00000 0.00002 0.00003 1.91854 A22 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90260 A23 1.90260 0.00000 -0.00001 -0.00001 -0.00002 1.90258 A24 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90261 A25 1.91865 0.00000 0.00001 0.00003 0.00003 1.91868 A26 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A27 1.91854 0.00000 0.00001 -0.00002 -0.00001 1.91853 A28 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A29 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A30 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 D1 3.14150 0.00000 -0.00003 0.00013 0.00010 -3.14159 D2 -1.04726 0.00000 -0.00003 0.00013 0.00011 -1.04716 D3 1.04713 0.00000 -0.00003 0.00014 0.00011 1.04724 D4 1.04717 0.00000 0.00000 0.00008 0.00008 1.04725 D5 -3.14159 0.00000 0.00001 0.00008 0.00009 -3.14150 D6 -1.04720 0.00000 0.00001 0.00009 0.00009 -1.04711 D7 -1.04729 0.00000 0.00001 0.00009 0.00010 -1.04719 D8 1.04714 0.00000 0.00001 0.00009 0.00010 1.04724 D9 3.14153 0.00000 0.00001 0.00009 0.00011 -3.14155 D10 1.04698 0.00000 0.00003 0.00038 0.00041 1.04739 D11 3.14139 0.00000 0.00004 0.00035 0.00039 -3.14140 D12 -1.04739 0.00000 0.00003 0.00039 0.00042 -1.04697 D13 3.14131 0.00000 0.00001 0.00044 0.00044 -3.14143 D14 -1.04746 0.00000 0.00001 0.00041 0.00042 -1.04704 D15 1.04694 0.00000 0.00000 0.00045 0.00045 1.04739 D16 -1.04742 0.00000 0.00000 0.00037 0.00037 -1.04705 D17 1.04699 0.00000 0.00000 0.00035 0.00035 1.04734 D18 3.14139 0.00000 -0.00001 0.00038 0.00038 -3.14141 D19 3.14137 0.00000 -0.00002 -0.00003 -0.00005 3.14132 D20 -1.04737 0.00000 -0.00002 -0.00003 -0.00006 -1.04743 D21 1.04702 0.00000 -0.00002 0.00000 -0.00002 1.04700 D22 1.04707 0.00000 -0.00001 -0.00008 -0.00009 1.04698 D23 3.14151 -0.00001 -0.00001 -0.00009 -0.00010 3.14142 D24 -1.04728 0.00000 0.00000 -0.00006 -0.00006 -1.04734 D25 -1.04737 0.00000 -0.00001 0.00000 -0.00002 -1.04739 D26 1.04707 0.00000 -0.00001 -0.00001 -0.00002 1.04705 D27 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14147 D28 -1.04746 0.00000 -0.00003 -0.00007 -0.00011 -1.04757 D29 1.04696 0.00000 -0.00004 -0.00004 -0.00008 1.04688 D30 3.14133 0.00000 -0.00004 -0.00007 -0.00011 3.14122 D31 1.04689 0.00000 0.00000 -0.00007 -0.00008 1.04681 D32 3.14131 0.00000 -0.00001 -0.00004 -0.00005 3.14127 D33 -1.04751 0.00000 -0.00001 -0.00006 -0.00008 -1.04759 D34 3.14130 0.00000 -0.00002 -0.00010 -0.00013 3.14117 D35 -1.04746 0.00000 -0.00003 -0.00007 -0.00010 -1.04756 D36 1.04690 0.00000 -0.00003 -0.00010 -0.00013 1.04677 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000689 0.000060 NO RMS Displacement 0.000160 0.000040 NO Predicted change in Energy=-3.614461D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374619 -0.072077 -0.000045 2 6 0 0.230615 -1.784614 0.000126 3 1 0 -0.129682 -2.307247 -0.890000 4 1 0 1.323874 -1.793483 0.000265 5 1 0 -0.129921 -2.307063 0.890261 6 6 0 0.230851 0.784154 1.483047 7 1 0 1.324112 0.788512 1.490555 8 1 0 -0.129468 1.816337 1.490631 9 1 0 -0.129423 0.274537 2.380706 10 6 0 -2.191014 -0.071842 -0.000118 11 1 0 -2.563500 0.956035 0.000058 12 1 0 -2.563760 -0.585563 -0.890305 13 1 0 -2.563694 -0.585828 0.889960 14 6 0 0.231027 0.784093 -1.483097 15 1 0 1.324284 0.788724 -1.490452 16 1 0 -0.129018 0.274351 -2.380777 17 1 0 -0.129538 1.816187 -1.490816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816340 0.000000 3 H 2.418263 1.093290 0.000000 4 H 2.418288 1.093294 1.780266 0.000000 5 H 2.418199 1.093289 1.780261 1.780274 0.000000 6 C 1.816394 2.966079 3.913834 3.168210 3.168150 7 H 2.418303 3.168295 4.167047 2.981218 3.472341 8 H 2.418331 3.913836 4.761444 4.167036 4.166879 9 H 2.418313 3.168105 4.166908 3.472071 2.980954 10 C 1.816395 2.966121 3.168283 3.913883 3.168138 11 H 2.418308 3.913852 4.167095 4.761462 4.166843 12 H 2.418381 3.168457 2.981431 4.167239 3.472399 13 H 2.418284 3.168132 3.472169 4.166914 2.980923 14 C 1.816391 2.966177 3.168321 3.168371 3.913868 15 H 2.418380 3.168596 3.472693 2.981616 4.167302 16 H 2.418308 3.168180 2.981118 3.472203 4.166940 17 H 2.418264 3.913870 4.166976 4.167187 4.761378 6 7 8 9 10 6 C 0.000000 7 H 1.093295 0.000000 8 H 1.093293 1.780258 0.000000 9 H 1.093297 1.780254 1.780276 0.000000 10 C 2.966131 3.913876 3.168206 3.168352 0.000000 11 H 3.168153 4.166914 2.981013 3.472269 1.093287 12 H 3.913920 4.761525 4.166984 4.167166 1.093289 13 H 3.168293 4.167080 3.472270 2.981312 1.093303 14 C 2.966143 3.168195 3.168365 3.913891 2.966165 15 H 3.168171 2.981006 3.472209 4.166955 3.913948 16 H 3.913890 4.166912 4.167195 4.761482 3.168472 17 H 3.168411 3.472432 2.981446 4.167176 3.168046 11 12 13 14 15 11 H 0.000000 12 H 1.780244 0.000000 13 H 1.780243 1.780265 0.000000 14 C 3.168390 3.168311 3.913891 0.000000 15 H 4.167070 4.167220 4.761525 1.093291 0.000000 16 H 3.472719 2.981431 4.167166 1.093297 1.780265 17 H 2.981063 3.471952 4.166879 1.093291 1.780246 16 17 16 H 0.000000 17 H 1.780250 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 0.000011 -0.000002 -0.000035 2 6 0 -0.925292 -0.590846 -1.447034 3 1 0 -0.666535 0.007640 -2.324611 4 1 0 -0.679323 -1.637618 -1.644674 5 1 0 -1.999529 -0.506145 -1.262311 6 6 0 -0.438983 -1.002211 1.449845 7 1 0 -0.190308 -2.051024 1.266962 8 1 0 0.113991 -0.652595 2.325789 9 1 0 -1.510816 -0.919848 1.649062 10 6 0 -0.417788 1.739014 0.317071 11 1 0 0.135256 2.102389 1.187346 12 1 0 -0.156310 2.349495 -0.551389 13 1 0 -1.489515 1.835414 0.510509 14 6 0 1.782058 -0.145964 -0.319852 15 1 0 2.042031 -1.190480 -0.511388 16 1 0 2.054543 0.454547 -1.191883 17 1 0 2.346378 0.208306 0.546935 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090934 3.3090404 3.3089632 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 262.6808604453 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986604 0.002461 -0.133168 0.094193 Ang= 18.78 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011515 A.U. after 6 cycles NFock= 6 Conv=0.85D-09 -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 -0.000005713 0.000016768 -0.000001761 2 6 0.000002320 -0.000003268 -0.000002227 3 1 0.000000441 -0.000002656 0.000000352 4 1 -0.000002460 -0.000001822 0.000001709 5 1 0.000002513 -0.000008501 -0.000000072 6 6 0.000000410 -0.000002721 -0.000001703 7 1 -0.000000783 0.000000183 0.000000000 8 1 0.000000571 -0.000001990 0.000001135 9 1 -0.000003501 0.000004528 -0.000002798 10 6 0.000006071 -0.000004973 0.000012516 11 1 0.000001205 0.000003390 -0.000002479 12 1 0.000003823 -0.000000579 -0.000001415 13 1 0.000002224 0.000001452 -0.000005371 14 6 -0.000010677 -0.000003953 -0.000000543 15 1 -0.000002915 -0.000003191 0.000004083 16 1 0.000003948 0.000003345 0.000000174 17 1 0.000002523 0.000003987 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016768 RMS 0.000004429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016256 RMS 0.000003664 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.08D-07 DEPred=-3.61D-09 R= 1.40D+02 Trust test= 1.40D+02 RLast= 1.30D-03 DXMaxT set to 1.12D-01 ITU= 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00315 0.00917 0.00961 0.01147 0.05603 Eigenvalues --- 0.05870 0.05999 0.06060 0.06067 0.06071 Eigenvalues --- 0.06111 0.06156 0.06502 0.06967 0.08492 Eigenvalues --- 0.12159 0.14735 0.14826 0.15896 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16598 Eigenvalues --- 0.17595 0.18505 0.20146 0.23257 0.23853 Eigenvalues --- 0.29090 0.30795 0.33024 0.35712 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37264 Eigenvalues --- 0.37854 0.37991 0.39943 0.45138 0.47330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.48585 0.20393 0.01940 0.08890 0.20192 Iteration 1 RMS(Cart)= 0.00010519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43238 0.00002 0.00002 0.00002 0.00004 3.43242 R2 3.43249 0.00000 -0.00001 -0.00001 -0.00002 3.43247 R3 3.43249 -0.00001 -0.00001 -0.00002 -0.00002 3.43246 R4 3.43248 0.00000 -0.00004 0.00001 -0.00003 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 -0.00001 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00001 2.06602 R8 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 R11 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R12 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R13 2.06604 -0.00001 -0.00002 0.00001 -0.00001 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 -0.00001 0.00001 -0.00001 2.06602 R16 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 A1 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A2 1.91064 0.00000 -0.00001 0.00000 -0.00002 1.91062 A3 1.91069 0.00000 -0.00001 0.00001 0.00000 1.91069 A4 1.91061 0.00000 -0.00002 0.00000 -0.00002 1.91059 A5 1.91062 0.00000 0.00003 -0.00001 0.00002 1.91064 A6 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A7 1.91859 0.00000 0.00000 0.00001 0.00001 1.91860 A8 1.91862 0.00000 0.00000 0.00001 0.00000 1.91862 A9 1.91851 0.00001 0.00003 0.00002 0.00005 1.91856 A10 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A11 1.90262 -0.00001 -0.00001 -0.00001 -0.00002 1.90260 A12 1.90263 -0.00001 -0.00001 -0.00001 -0.00002 1.90261 A13 1.91858 0.00000 0.00001 0.00001 0.00002 1.91860 A14 1.91862 0.00000 0.00000 0.00000 0.00000 1.91861 A15 1.91859 0.00000 -0.00001 0.00000 -0.00001 1.91858 A16 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A17 1.90259 0.00000 0.00001 0.00001 0.00001 1.90260 A18 1.90263 0.00000 -0.00002 -0.00001 -0.00002 1.90261 A19 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A20 1.91868 -0.00001 -0.00002 -0.00001 -0.00003 1.91865 A21 1.91854 0.00000 0.00001 0.00001 0.00002 1.91856 A22 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A23 1.90258 0.00000 0.00001 0.00001 0.00001 1.90259 A24 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90260 A25 1.91868 -0.00001 -0.00002 -0.00002 -0.00004 1.91864 A26 1.91859 0.00001 -0.00001 0.00002 0.00002 1.91860 A27 1.91853 0.00001 0.00003 0.00001 0.00003 1.91857 A28 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A29 1.90259 0.00000 0.00000 -0.00001 0.00000 1.90259 A30 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 D1 -3.14159 0.00000 -0.00008 0.00004 -0.00004 3.14155 D2 -1.04716 0.00000 -0.00009 0.00004 -0.00005 -1.04721 D3 1.04724 0.00000 -0.00009 0.00004 -0.00005 1.04719 D4 1.04725 0.00000 -0.00005 0.00003 -0.00002 1.04723 D5 -3.14150 0.00000 -0.00006 0.00003 -0.00003 -3.14153 D6 -1.04711 0.00000 -0.00006 0.00003 -0.00003 -1.04713 D7 -1.04719 0.00000 -0.00005 0.00004 -0.00001 -1.04720 D8 1.04724 0.00000 -0.00006 0.00004 -0.00002 1.04722 D9 -3.14155 0.00000 -0.00006 0.00004 -0.00002 -3.14157 D10 1.04739 0.00000 -0.00033 0.00007 -0.00026 1.04713 D11 -3.14140 0.00000 -0.00032 0.00007 -0.00025 3.14153 D12 -1.04697 0.00000 -0.00034 0.00006 -0.00028 -1.04725 D13 -3.14143 0.00000 -0.00036 0.00008 -0.00028 3.14147 D14 -1.04704 0.00000 -0.00035 0.00007 -0.00027 -1.04731 D15 1.04739 0.00000 -0.00037 0.00006 -0.00031 1.04709 D16 -1.04705 0.00000 -0.00034 0.00006 -0.00028 -1.04733 D17 1.04734 0.00000 -0.00032 0.00006 -0.00026 1.04707 D18 -3.14141 0.00000 -0.00035 0.00005 -0.00030 3.14147 D19 3.14132 0.00000 0.00004 0.00001 0.00004 3.14137 D20 -1.04743 0.00000 0.00003 -0.00001 0.00003 -1.04740 D21 1.04700 0.00000 0.00002 -0.00001 0.00001 1.04701 D22 1.04698 0.00000 0.00006 -0.00001 0.00005 1.04703 D23 3.14142 0.00000 0.00005 -0.00002 0.00003 3.14145 D24 -1.04734 0.00000 0.00004 -0.00002 0.00002 -1.04733 D25 -1.04739 0.00000 0.00002 0.00001 0.00003 -1.04736 D26 1.04705 0.00000 0.00002 -0.00001 0.00001 1.04706 D27 3.14147 0.00000 0.00000 -0.00001 0.00000 3.14147 D28 -1.04757 0.00000 0.00006 -0.00002 0.00004 -1.04753 D29 1.04688 0.00000 0.00003 -0.00002 0.00001 1.04689 D30 3.14122 0.00000 0.00006 -0.00001 0.00005 3.14127 D31 1.04681 0.00000 0.00007 0.00000 0.00007 1.04688 D32 3.14127 0.00000 0.00004 -0.00001 0.00004 3.14130 D33 -1.04759 0.00000 0.00007 0.00001 0.00008 -1.04751 D34 3.14117 0.00000 0.00008 -0.00001 0.00006 3.14123 D35 -1.04756 0.00000 0.00005 -0.00002 0.00003 -1.04753 D36 1.04677 0.00000 0.00008 0.00000 0.00007 1.04685 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000487 0.000060 NO RMS Displacement 0.000105 0.000040 NO Predicted change in Energy=-2.095202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374611 -0.072056 -0.000044 2 6 0 0.230634 -1.784611 0.000100 3 1 0 -0.129691 -2.307251 -0.890012 4 1 0 1.323890 -1.793480 0.000191 5 1 0 -0.129838 -2.307107 0.890237 6 6 0 0.230835 0.784168 1.483050 7 1 0 1.324093 0.788317 1.490719 8 1 0 -0.129285 1.816421 1.490508 9 1 0 -0.129681 0.274705 2.380695 10 6 0 -2.190993 -0.071859 -0.000086 11 1 0 -2.563507 0.956011 0.000061 12 1 0 -2.563712 -0.585610 -0.890268 13 1 0 -2.563661 -0.585843 0.889989 14 6 0 0.230992 0.784109 -1.483095 15 1 0 1.324248 0.788684 -1.490460 16 1 0 -0.129073 0.274389 -2.380774 17 1 0 -0.129515 1.816225 -1.490810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816361 0.000000 3 H 2.418290 1.093291 0.000000 4 H 2.418306 1.093292 1.780259 0.000000 5 H 2.418257 1.093292 1.780249 1.780259 0.000000 6 C 1.816384 2.966103 3.913857 3.168266 3.168200 7 H 2.418308 3.168211 4.167002 2.981166 3.472196 8 H 2.418321 3.913859 4.761465 4.167031 4.166990 9 H 2.418296 3.168256 4.167016 3.472328 2.981144 10 C 1.816382 2.966108 3.168266 3.913870 3.168180 11 H 2.418302 3.913851 4.167081 4.761465 4.166904 12 H 2.418347 3.168395 2.981360 4.167172 3.472390 13 H 2.418280 3.168128 3.472155 4.166915 2.980980 14 C 1.816374 2.966175 3.168335 3.168364 3.913888 15 H 2.418333 3.168534 3.472649 2.981545 4.167254 16 H 2.418303 3.168190 2.981147 3.472201 4.166970 17 H 2.418276 3.913890 4.167014 4.167186 4.761433 6 7 8 9 10 6 C 0.000000 7 H 1.093294 0.000000 8 H 1.093292 1.780254 0.000000 9 H 1.093294 1.780257 1.780258 0.000000 10 C 2.966096 3.913852 3.168298 3.168159 0.000000 11 H 3.168143 4.166967 2.981136 3.472046 1.093290 12 H 3.913876 4.761492 4.167047 4.166996 1.093290 13 H 3.168258 4.166993 3.472417 2.981108 1.093295 14 C 2.966145 3.168352 3.168246 3.913880 2.966144 15 H 3.168175 2.981179 3.472056 4.167005 3.913907 16 H 3.913891 4.167046 4.167096 4.761470 3.168450 17 H 3.168412 3.472619 2.981319 4.167114 3.168093 11 12 13 14 15 11 H 0.000000 12 H 1.780248 0.000000 13 H 1.780249 1.780257 0.000000 14 C 3.168363 3.168272 3.913871 0.000000 15 H 4.167048 4.167152 4.761481 1.093291 0.000000 16 H 3.472672 2.981388 4.167147 1.093293 1.780254 17 H 2.981103 3.471999 4.166918 1.093292 1.780244 16 17 16 H 0.000000 17 H 1.780251 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 0.000021 -0.000025 -0.000011 2 6 0 -0.988991 -1.411649 -0.573020 3 1 0 -0.748470 -1.636445 -1.615566 4 1 0 -0.773367 -2.290984 0.039812 5 1 0 -2.053861 -1.176270 -0.495976 6 6 0 -0.409175 0.362562 1.732138 7 1 0 -0.190658 -0.507767 2.356693 8 1 0 0.182376 1.211620 2.084920 9 1 0 -1.471101 0.606974 1.820842 10 6 0 -0.367743 1.453094 -1.025895 11 1 0 0.223815 2.307803 -0.687054 12 1 0 -0.123912 1.243009 -2.070737 13 1 0 -1.429513 1.702822 -0.951232 14 6 0 1.765889 -0.403983 -0.133209 15 1 0 1.995706 -1.277964 0.482117 16 1 0 2.020397 -0.623945 -1.173465 17 1 0 2.368400 0.441390 0.209738 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091055 3.3090188 3.3090090 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 262.6813024637 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920479 0.390231 -0.012064 0.017116 Ang= 46.01 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011120 A.U. after 6 cycles NFock= 6 Conv=0.54D-09 -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 0.000001958 0.000003717 0.000011947 2 6 -0.000001692 -0.000002737 -0.000001176 3 1 0.000000614 -0.000002288 -0.000000363 4 1 -0.000001231 0.000001107 -0.000001081 5 1 0.000001015 -0.000000542 -0.000001444 6 6 -0.000000314 -0.000004452 -0.000002094 7 1 -0.000000455 0.000001181 0.000001184 8 1 -0.000001166 -0.000000359 -0.000000770 9 1 0.000002412 0.000003074 0.000000762 10 6 -0.000000081 0.000000175 -0.000000129 11 1 0.000000092 0.000000366 0.000000244 12 1 0.000001495 -0.000001172 -0.000004122 13 1 0.000000720 0.000001346 -0.000001176 14 6 -0.000000185 0.000000296 -0.000003499 15 1 0.000000257 -0.000001609 0.000000973 16 1 -0.000003811 0.000002073 0.000002716 17 1 0.000000372 -0.000000176 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011947 RMS 0.000002430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005416 RMS 0.000001917 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 3.94D-07 DEPred=-2.10D-09 R=-1.88D+02 Trust test=-1.88D+02 RLast= 8.65D-04 DXMaxT set to 5.59D-02 ITU= -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00316 0.00831 0.00978 0.01145 0.04748 Eigenvalues --- 0.05674 0.05940 0.06001 0.06063 0.06070 Eigenvalues --- 0.06075 0.06097 0.06689 0.06913 0.07328 Eigenvalues --- 0.11633 0.14020 0.14821 0.15087 0.15916 Eigenvalues --- 0.15944 0.16000 0.16000 0.16001 0.16475 Eigenvalues --- 0.17484 0.19409 0.19934 0.23500 0.25050 Eigenvalues --- 0.29613 0.30148 0.35437 0.36539 0.37059 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37305 Eigenvalues --- 0.38369 0.38860 0.41491 0.46098 0.47118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.36907 0.17082 0.15000 0.16774 0.14238 Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43242 0.00000 -0.00001 0.00004 0.00003 3.43245 R2 3.43247 0.00000 0.00001 -0.00003 -0.00002 3.43245 R3 3.43246 0.00000 0.00001 -0.00005 -0.00004 3.43243 R4 3.43245 0.00000 -0.00002 0.00004 0.00001 3.43246 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R7 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R8 2.06603 0.00000 -0.00001 0.00001 0.00001 2.06603 R9 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 -0.00001 0.00001 0.00001 2.06602 R12 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R13 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 -0.00001 0.00001 0.00000 2.06602 R16 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 A1 1.91061 0.00000 -0.00001 0.00005 0.00004 1.91065 A2 1.91062 0.00000 -0.00001 -0.00001 -0.00001 1.91061 A3 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A4 1.91059 0.00000 -0.00001 0.00003 0.00002 1.91061 A5 1.91064 0.00000 0.00002 -0.00003 -0.00001 1.91064 A6 1.91064 0.00000 0.00001 -0.00006 -0.00004 1.91060 A7 1.91860 0.00000 0.00000 0.00001 0.00002 1.91862 A8 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91862 A9 1.91856 0.00000 -0.00002 0.00006 0.00004 1.91860 A10 1.90261 0.00000 0.00000 -0.00002 -0.00002 1.90259 A11 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A12 1.90261 0.00000 0.00000 -0.00002 -0.00001 1.90260 A13 1.91860 0.00000 0.00000 0.00003 0.00002 1.91862 A14 1.91861 0.00000 0.00000 -0.00002 -0.00002 1.91860 A15 1.91858 0.00001 0.00000 0.00002 0.00002 1.91860 A16 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A17 1.90260 0.00000 0.00000 0.00001 0.00000 1.90261 A18 1.90261 0.00000 0.00000 -0.00001 -0.00002 1.90259 A19 1.91859 0.00000 0.00001 -0.00002 -0.00001 1.91858 A20 1.91865 0.00000 0.00001 -0.00005 -0.00004 1.91861 A21 1.91856 0.00000 -0.00001 0.00003 0.00003 1.91859 A22 1.90260 0.00000 0.00000 0.00001 0.00000 1.90260 A23 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90261 A24 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A25 1.91864 0.00000 0.00001 -0.00004 -0.00003 1.91862 A26 1.91860 0.00000 -0.00002 0.00003 0.00001 1.91861 A27 1.91857 0.00000 0.00000 0.00004 0.00004 1.91861 A28 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A29 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A30 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90257 D1 3.14155 0.00000 -0.00005 0.00010 0.00005 -3.14158 D2 -1.04721 0.00000 -0.00004 0.00008 0.00004 -1.04717 D3 1.04719 0.00000 -0.00004 0.00009 0.00004 1.04723 D4 1.04723 0.00000 -0.00002 0.00003 0.00001 1.04724 D5 -3.14153 0.00000 -0.00001 0.00001 -0.00001 -3.14153 D6 -1.04713 0.00000 -0.00002 0.00002 0.00000 -1.04713 D7 -1.04720 0.00000 -0.00003 0.00010 0.00007 -1.04713 D8 1.04722 0.00000 -0.00002 0.00008 0.00006 1.04728 D9 -3.14157 0.00000 -0.00003 0.00009 0.00006 -3.14151 D10 1.04713 0.00000 -0.00007 0.00011 0.00004 1.04717 D11 3.14153 0.00000 -0.00006 0.00009 0.00002 3.14156 D12 -1.04725 0.00000 -0.00006 0.00007 0.00001 -1.04725 D13 3.14147 0.00000 -0.00009 0.00016 0.00006 3.14153 D14 -1.04731 0.00000 -0.00008 0.00013 0.00005 -1.04726 D15 1.04709 0.00000 -0.00008 0.00012 0.00003 1.04712 D16 -1.04733 0.00000 -0.00007 0.00009 0.00002 -1.04731 D17 1.04707 0.00000 -0.00007 0.00007 0.00000 1.04708 D18 3.14147 0.00000 -0.00007 0.00005 -0.00001 3.14146 D19 3.14137 0.00000 -0.00002 0.00004 0.00002 3.14138 D20 -1.04740 0.00000 -0.00001 0.00000 -0.00001 -1.04741 D21 1.04701 0.00000 -0.00001 0.00001 -0.00001 1.04700 D22 1.04703 0.00000 0.00000 -0.00004 -0.00004 1.04699 D23 3.14145 0.00000 0.00002 -0.00008 -0.00006 3.14138 D24 -1.04733 0.00000 0.00001 -0.00008 -0.00006 -1.04739 D25 -1.04736 0.00000 -0.00002 0.00000 -0.00002 -1.04737 D26 1.04706 0.00000 -0.00001 -0.00004 -0.00004 1.04702 D27 3.14147 0.00000 -0.00001 -0.00003 -0.00004 3.14143 D28 -1.04753 0.00000 0.00001 0.00004 0.00005 -1.04748 D29 1.04689 0.00000 0.00001 0.00004 0.00004 1.04694 D30 3.14127 0.00000 0.00000 0.00005 0.00005 3.14132 D31 1.04688 0.00000 0.00001 0.00009 0.00009 1.04697 D32 3.14130 0.00000 0.00000 0.00009 0.00009 3.14139 D33 -1.04751 0.00000 -0.00001 0.00010 0.00010 -1.04741 D34 3.14123 0.00000 0.00001 0.00008 0.00009 3.14132 D35 -1.04753 0.00000 0.00001 0.00008 0.00009 -1.04744 D36 1.04685 0.00000 0.00000 0.00009 0.00009 1.04694 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000193 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-2.165730D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374605 -0.072062 -0.000006 2 6 0 0.230623 -1.784639 0.000104 3 1 0 -0.129673 -2.307263 -0.890032 4 1 0 1.323880 -1.793512 0.000214 5 1 0 -0.129854 -2.307193 0.890210 6 6 0 0.230841 0.784192 1.483057 7 1 0 1.324103 0.788398 1.490721 8 1 0 -0.129318 1.816434 1.490492 9 1 0 -0.129648 0.274756 2.380727 10 6 0 -2.190968 -0.071863 -0.000088 11 1 0 -2.563467 0.956015 0.000060 12 1 0 -2.563631 -0.585591 -0.890313 13 1 0 -2.563684 -0.585873 0.889953 14 6 0 0.230959 0.784109 -1.483078 15 1 0 1.324214 0.788613 -1.490482 16 1 0 -0.129175 0.274434 -2.380756 17 1 0 -0.129473 1.816256 -1.490785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816376 0.000000 3 H 2.418318 1.093294 0.000000 4 H 2.418314 1.093293 1.780252 0.000000 5 H 2.418305 1.093296 1.780243 1.780254 0.000000 6 C 1.816373 2.966149 3.913900 3.168299 3.168316 7 H 2.418319 3.168304 4.167081 2.981253 3.472360 8 H 2.418298 3.913890 4.761488 4.167063 4.167089 9 H 2.418300 3.168323 4.167096 3.472365 2.981292 10 C 1.816363 2.966092 3.168272 3.913851 3.168204 11 H 2.418276 3.913837 4.167085 4.761446 4.166937 12 H 2.418304 3.168346 2.981326 4.167116 3.472383 13 H 2.418283 3.168126 3.472166 4.166915 2.981018 14 C 1.816381 2.966192 3.168333 3.168401 3.913928 15 H 2.418319 3.168503 3.472574 2.981534 4.167256 16 H 2.418319 3.168238 2.981177 3.472289 4.167015 17 H 2.418317 3.913932 4.167051 4.167222 4.761509 6 7 8 9 10 6 C 0.000000 7 H 1.093297 0.000000 8 H 1.093294 1.780250 0.000000 9 H 1.093293 1.780261 1.780249 0.000000 10 C 2.966093 3.913858 3.168264 3.168196 0.000000 11 H 3.168116 4.166937 2.981072 3.472054 1.093293 12 H 3.913856 4.761475 4.166994 4.167035 1.093296 13 H 3.168315 4.167064 3.472443 2.981211 1.093296 14 C 2.966135 3.168353 3.168219 3.913881 2.966088 15 H 3.168189 2.981203 3.472085 4.167016 3.913847 16 H 3.913887 4.167074 4.167052 4.761483 3.168357 17 H 3.168393 3.472571 2.981277 4.167112 3.168112 11 12 13 14 15 11 H 0.000000 12 H 1.780257 0.000000 13 H 1.780261 1.780267 0.000000 14 C 3.168291 3.168151 3.913842 0.000000 15 H 4.166990 4.167011 4.761453 1.093290 0.000000 16 H 3.472551 2.981214 4.167073 1.093293 1.780255 17 H 2.981100 3.471968 4.166956 1.093297 1.780241 16 17 16 H 0.000000 17 H 1.780242 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 -0.000007 -0.000003 0.000025 2 6 0 -1.564245 -0.543178 0.746578 3 1 0 -1.705832 -1.613996 0.577477 4 1 0 -1.549887 -0.351429 1.822829 5 1 0 -2.399772 0.001585 0.298893 6 6 0 0.222655 1.779502 0.288116 7 1 0 0.246109 1.983080 1.362035 8 1 0 1.162658 2.114531 -0.158474 9 1 0 -0.603744 2.336116 -0.161922 10 6 0 -0.037290 -0.324019 -1.786815 11 1 0 0.901282 0.000537 -2.244020 12 1 0 -0.170907 -1.393740 -1.968854 13 1 0 -0.865179 0.221751 -2.247284 14 6 0 1.378885 -0.912304 0.752091 15 1 0 1.408487 -0.722287 1.828335 16 1 0 1.252163 -1.985012 0.583185 17 1 0 2.324698 -0.591100 0.307609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091197 3.3090484 3.3089702 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 262.6812922901 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.805521 0.543072 -0.000536 0.237085 Ang= 72.68 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011271 A.U. after 6 cycles NFock= 6 Conv=0.42D-09 -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 -0.000011790 0.000004825 -0.000009638 2 6 0.000003369 -0.000005239 0.000001121 3 1 -0.000003768 0.000004376 -0.000000873 4 1 0.000002244 0.000000854 0.000002516 5 1 0.000003305 0.000001308 -0.000001217 6 6 0.000007484 0.000003066 0.000003299 7 1 -0.000003696 -0.000006305 -0.000004610 8 1 0.000001747 0.000001496 0.000003017 9 1 -0.000000870 -0.000000920 -0.000002125 10 6 -0.000002879 0.000002087 0.000004137 11 1 0.000000378 -0.000001264 0.000001833 12 1 0.000002911 -0.000001830 0.000002729 13 1 -0.000002655 0.000000066 -0.000003758 14 6 0.000003118 0.000002855 -0.000002293 15 1 0.000001652 -0.000000051 0.000001418 16 1 0.000000126 -0.000001352 0.000001543 17 1 -0.000000677 -0.000003973 0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011790 RMS 0.000003595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010538 RMS 0.000002843 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.50D-07 DEPred=-2.17D-09 R= 6.94D+01 Trust test= 6.94D+01 RLast= 3.42D-04 DXMaxT set to 5.59D-02 ITU= 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00324 0.00938 0.01057 0.01225 0.04556 Eigenvalues --- 0.05750 0.05982 0.06009 0.06070 0.06073 Eigenvalues --- 0.06099 0.06257 0.06711 0.07416 0.09160 Eigenvalues --- 0.10360 0.13020 0.14828 0.15289 0.15930 Eigenvalues --- 0.15933 0.16000 0.16000 0.16324 0.17520 Eigenvalues --- 0.19144 0.19954 0.21450 0.23851 0.29106 Eigenvalues --- 0.30005 0.31080 0.35638 0.35957 0.37159 Eigenvalues --- 0.37229 0.37230 0.37230 0.37264 0.38241 Eigenvalues --- 0.38808 0.39092 0.40511 0.47369 0.49339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.52119 0.31689 -0.06625 0.20035 0.02782 Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43245 0.00000 -0.00001 0.00001 0.00000 3.43246 R2 3.43245 0.00000 0.00001 -0.00001 0.00000 3.43245 R3 3.43243 0.00000 0.00002 0.00000 0.00001 3.43244 R4 3.43246 0.00000 -0.00001 0.00000 0.00000 3.43246 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R8 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06603 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06603 A1 1.91065 0.00000 -0.00003 0.00001 -0.00002 1.91063 A2 1.91061 0.00000 0.00000 0.00000 0.00001 1.91062 A3 1.91069 0.00000 -0.00001 -0.00001 -0.00002 1.91067 A4 1.91061 0.00000 -0.00001 0.00003 0.00002 1.91063 A5 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91063 A6 1.91060 0.00000 0.00003 -0.00002 0.00001 1.91061 A7 1.91862 -0.00001 -0.00001 -0.00001 -0.00002 1.91860 A8 1.91862 0.00000 0.00000 0.00000 0.00000 1.91861 A9 1.91860 0.00000 -0.00002 0.00002 0.00000 1.91860 A10 1.90259 0.00000 0.00001 0.00000 0.00001 1.90261 A11 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A12 1.90260 0.00000 0.00001 -0.00001 -0.00001 1.90259 A13 1.91862 -0.00001 -0.00001 -0.00002 -0.00003 1.91859 A14 1.91860 0.00001 0.00001 0.00001 0.00002 1.91862 A15 1.91860 0.00000 -0.00001 0.00001 -0.00001 1.91859 A16 1.90259 0.00000 0.00001 0.00000 0.00001 1.90260 A17 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A18 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A19 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A20 1.91861 -0.00001 0.00002 -0.00004 -0.00002 1.91859 A21 1.91859 0.00001 -0.00002 0.00004 0.00002 1.91860 A22 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A23 1.90261 0.00000 0.00000 0.00000 0.00000 1.90260 A24 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A25 1.91862 0.00000 0.00001 -0.00001 0.00000 1.91862 A26 1.91861 0.00000 -0.00001 0.00000 -0.00001 1.91860 A27 1.91861 0.00000 -0.00002 0.00001 -0.00002 1.91859 A28 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A29 1.90258 0.00000 0.00001 0.00001 0.00001 1.90259 A30 1.90257 0.00000 0.00001 -0.00001 0.00001 1.90258 D1 -3.14158 0.00000 -0.00004 0.00003 -0.00001 -3.14159 D2 -1.04717 0.00000 -0.00004 0.00003 -0.00001 -1.04717 D3 1.04723 0.00000 -0.00004 0.00003 -0.00001 1.04722 D4 1.04724 0.00000 -0.00002 -0.00001 -0.00003 1.04721 D5 -3.14153 0.00000 -0.00001 -0.00001 -0.00003 -3.14156 D6 -1.04713 0.00000 -0.00002 -0.00002 -0.00004 -1.04717 D7 -1.04713 0.00000 -0.00005 0.00002 -0.00004 -1.04717 D8 1.04728 0.00000 -0.00005 0.00001 -0.00003 1.04725 D9 -3.14151 0.00000 -0.00005 0.00001 -0.00004 -3.14155 D10 1.04717 0.00000 -0.00008 -0.00001 -0.00009 1.04708 D11 3.14156 0.00000 -0.00007 -0.00002 -0.00008 3.14147 D12 -1.04725 0.00000 -0.00006 -0.00001 -0.00007 -1.04732 D13 3.14153 0.00000 -0.00009 0.00001 -0.00008 3.14145 D14 -1.04726 0.00000 -0.00008 0.00001 -0.00007 -1.04734 D15 1.04712 0.00000 -0.00008 0.00002 -0.00006 1.04706 D16 -1.04731 0.00000 -0.00006 0.00000 -0.00005 -1.04736 D17 1.04708 0.00000 -0.00005 0.00000 -0.00005 1.04703 D18 3.14146 0.00000 -0.00004 0.00001 -0.00003 3.14143 D19 3.14138 0.00000 -0.00001 0.00002 0.00001 3.14140 D20 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04739 D21 1.04700 0.00000 0.00001 -0.00001 0.00000 1.04700 D22 1.04699 0.00000 0.00003 -0.00001 0.00002 1.04701 D23 3.14138 0.00000 0.00005 -0.00003 0.00002 3.14140 D24 -1.04739 0.00000 0.00004 -0.00004 0.00000 -1.04739 D25 -1.04737 0.00000 0.00001 -0.00001 0.00000 -1.04737 D26 1.04702 0.00000 0.00002 -0.00002 0.00000 1.04702 D27 3.14143 0.00000 0.00002 -0.00003 -0.00001 3.14142 D28 -1.04748 0.00000 0.00000 0.00000 -0.00001 -1.04749 D29 1.04694 0.00000 -0.00001 0.00000 0.00000 1.04693 D30 3.14132 0.00000 -0.00001 0.00000 -0.00001 3.14130 D31 1.04697 0.00000 -0.00004 -0.00001 -0.00004 1.04693 D32 3.14139 0.00000 -0.00004 0.00000 -0.00004 3.14135 D33 -1.04741 0.00000 -0.00004 -0.00001 -0.00005 -1.04746 D34 3.14132 0.00000 -0.00002 0.00001 -0.00001 3.14131 D35 -1.04744 0.00000 -0.00002 0.00002 -0.00001 -1.04745 D36 1.04694 0.00000 -0.00003 0.00001 -0.00002 1.04692 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000181 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-1.216152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374622 -0.072050 -0.000002 2 6 0 0.230632 -1.784620 0.000105 3 1 0 -0.129688 -2.307241 -0.890023 4 1 0 1.323891 -1.793473 0.000192 5 1 0 -0.129810 -2.307172 0.890223 6 6 0 0.230852 0.784189 1.483058 7 1 0 1.324111 0.788302 1.490716 8 1 0 -0.129231 1.816457 1.490492 9 1 0 -0.129676 0.274777 2.380725 10 6 0 -2.190993 -0.071865 -0.000092 11 1 0 -2.563507 0.956007 0.000043 12 1 0 -2.563625 -0.585609 -0.890320 13 1 0 -2.563726 -0.585877 0.889939 14 6 0 0.230958 0.784108 -1.483073 15 1 0 1.324215 0.788623 -1.490454 16 1 0 -0.129161 0.274411 -2.380742 17 1 0 -0.129496 1.816244 -1.490787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816378 0.000000 3 H 2.418307 1.093293 0.000000 4 H 2.418314 1.093294 1.780261 0.000000 5 H 2.418306 1.093293 1.780246 1.780250 0.000000 6 C 1.816374 2.966130 3.913878 3.168275 3.168287 7 H 2.418293 3.168209 4.166994 2.981145 3.472238 8 H 2.418315 3.913887 4.761484 4.167032 4.167090 9 H 2.418294 3.168326 4.167086 3.472384 2.981284 10 C 1.816371 2.966109 3.168259 3.913866 3.168239 11 H 2.418288 3.913854 4.167071 4.761460 4.166970 12 H 2.418293 3.168336 2.981286 4.167100 3.472401 13 H 2.418303 3.168159 3.472161 4.166954 2.981075 14 C 1.816379 2.966172 3.168314 3.168359 3.913911 15 H 2.418316 3.168480 3.472567 2.981483 4.167225 16 H 2.418307 3.168200 2.981136 3.472226 4.166988 17 H 2.418301 3.913908 4.167019 4.167182 4.761489 6 7 8 9 10 6 C 0.000000 7 H 1.093293 0.000000 8 H 1.093294 1.780254 0.000000 9 H 1.093291 1.780258 1.780250 0.000000 10 C 2.966125 3.913866 3.168353 3.168198 0.000000 11 H 3.168169 4.166989 2.981192 3.472067 1.093292 12 H 3.913869 4.761455 4.167068 4.167026 1.093295 13 H 3.168365 4.167083 3.472554 2.981236 1.093294 14 C 2.966131 3.168346 3.168212 3.913873 2.966103 15 H 3.168161 2.981170 3.472030 4.166997 3.913861 16 H 3.913878 4.167046 4.167057 4.761467 3.168367 17 H 3.168398 3.472607 2.981279 4.167100 3.168106 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 H 1.780258 1.780258 0.000000 14 C 3.168315 3.168151 3.913860 0.000000 15 H 4.167011 4.167010 4.761471 1.093291 0.000000 16 H 3.472571 2.981209 4.167080 1.093293 1.780261 17 H 2.981105 3.471951 4.166955 1.093294 1.780248 16 17 16 H 0.000000 17 H 1.780245 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 -0.000002 0.000004 0.000011 2 6 0 -1.497156 -0.448214 0.925678 3 1 0 -1.474788 -1.511738 1.178082 4 1 0 -1.553633 0.135672 1.848272 5 1 0 -2.384498 -0.244439 0.320375 6 6 0 -0.049955 1.768170 -0.412672 7 1 0 -0.099170 2.363304 0.503125 8 1 0 0.848426 2.046224 -0.970248 9 1 0 -0.929870 1.983208 -1.024876 10 6 0 0.081336 -0.976603 -1.529310 11 1 0 0.980228 -0.712414 -2.092768 12 1 0 0.111924 -2.042807 -1.289382 13 1 0 -0.798081 -0.775641 -2.146994 14 6 0 1.465777 -0.343358 1.016292 15 1 0 1.424592 0.241249 1.939235 16 1 0 1.503084 -1.406304 1.269357 17 1 0 2.371802 -0.076347 0.465732 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090911 3.3090463 3.3089918 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 262.6812187403 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978188 0.193495 0.005438 -0.075355 Ang= 23.98 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012236 A.U. after 6 cycles NFock= 6 Conv=0.21D-09 -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 -0.000010803 0.000026505 -0.000010533 2 6 0.000012164 -0.000007247 0.000000118 3 1 0.000004867 -0.000001808 -0.000001577 4 1 -0.000002719 0.000003648 -0.000000621 5 1 0.000000316 -0.000001163 -0.000000265 6 6 0.000002053 0.000002974 0.000000309 7 1 -0.000002161 -0.000000811 0.000002241 8 1 -0.000000234 -0.000001766 -0.000001723 9 1 0.000001466 -0.000000345 -0.000000043 10 6 0.000001088 -0.000009294 0.000004529 11 1 -0.000004119 -0.000000561 -0.000001475 12 1 0.000000851 -0.000004870 0.000005062 13 1 0.000003530 0.000001506 -0.000002017 14 6 -0.000006402 -0.000003623 0.000003744 15 1 0.000001141 -0.000000743 -0.000003095 16 1 -0.000001727 -0.000000618 0.000003848 17 1 0.000000689 -0.000001784 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026505 RMS 0.000005450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011070 RMS 0.000002829 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.65D-07 DEPred=-1.22D-09 R= 7.94D+02 Trust test= 7.94D+02 RLast= 2.49D-04 DXMaxT set to 5.59D-02 ITU= 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00062 0.00725 0.01126 0.01298 0.03887 Eigenvalues --- 0.05772 0.05952 0.06011 0.06043 0.06075 Eigenvalues --- 0.06103 0.06380 0.06502 0.07071 0.08225 Eigenvalues --- 0.12114 0.13001 0.14792 0.15454 0.15817 Eigenvalues --- 0.15922 0.15973 0.16000 0.16295 0.17589 Eigenvalues --- 0.18458 0.19786 0.23255 0.23606 0.27871 Eigenvalues --- 0.31136 0.34169 0.35459 0.36119 0.37096 Eigenvalues --- 0.37202 0.37229 0.37230 0.37257 0.37892 Eigenvalues --- 0.38576 0.39346 0.48053 0.48691 0.87730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73329206D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05893 0.30178 0.48687 -0.37514 0.52755 Iteration 1 RMS(Cart)= 0.00006394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 0.00001 0.00000 0.00002 0.00002 3.43248 R2 3.43245 0.00000 0.00002 -0.00003 -0.00001 3.43244 R3 3.43244 0.00000 0.00001 0.00000 0.00001 3.43245 R4 3.43246 -0.00001 -0.00002 0.00000 -0.00002 3.43244 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06602 R8 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R10 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R13 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06602 R14 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R16 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 A1 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91062 A2 1.91062 0.00000 -0.00001 0.00000 0.00000 1.91061 A3 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A4 1.91063 0.00000 -0.00003 0.00006 0.00003 1.91066 A5 1.91063 0.00000 0.00002 -0.00001 0.00001 1.91064 A6 1.91061 0.00000 0.00004 -0.00003 0.00001 1.91062 A7 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A8 1.91861 0.00000 0.00000 -0.00001 -0.00001 1.91860 A9 1.91860 0.00000 -0.00002 0.00004 0.00002 1.91862 A10 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A11 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A12 1.90259 0.00000 0.00001 -0.00002 -0.00001 1.90258 A13 1.91859 0.00000 0.00001 -0.00003 -0.00001 1.91858 A14 1.91862 0.00000 -0.00001 0.00003 0.00002 1.91863 A15 1.91859 0.00000 -0.00002 0.00001 -0.00001 1.91859 A16 1.90260 0.00000 0.00001 0.00000 0.00001 1.90261 A17 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A18 1.90259 0.00000 0.00001 0.00000 0.00000 1.90260 A19 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A20 1.91859 0.00000 0.00004 -0.00007 -0.00004 1.91855 A21 1.91860 0.00000 -0.00005 0.00008 0.00003 1.91864 A22 1.90261 0.00000 -0.00001 0.00002 0.00001 1.90262 A23 1.90260 0.00000 0.00000 0.00000 0.00000 1.90261 A24 1.90260 0.00000 0.00001 -0.00002 -0.00002 1.90259 A25 1.91862 0.00000 0.00001 -0.00001 -0.00001 1.91861 A26 1.91860 0.00000 0.00000 -0.00001 -0.00002 1.91858 A27 1.91859 0.00000 -0.00001 0.00001 0.00000 1.91860 A28 1.90261 0.00000 -0.00001 0.00002 0.00000 1.90262 A29 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A30 1.90258 0.00000 0.00002 -0.00001 0.00001 1.90259 D1 -3.14159 0.00000 -0.00007 0.00012 0.00005 -3.14154 D2 -1.04717 0.00000 -0.00007 0.00011 0.00004 -1.04713 D3 1.04722 0.00000 -0.00007 0.00011 0.00004 1.04726 D4 1.04721 0.00000 -0.00002 0.00004 0.00002 1.04723 D5 -3.14156 0.00000 -0.00001 0.00003 0.00002 -3.14155 D6 -1.04717 0.00000 -0.00001 0.00002 0.00001 -1.04716 D7 -1.04717 0.00000 -0.00006 0.00009 0.00003 -1.04714 D8 1.04725 0.00000 -0.00006 0.00008 0.00003 1.04727 D9 -3.14155 0.00000 -0.00005 0.00008 0.00002 -3.14153 D10 1.04708 0.00000 -0.00012 -0.00004 -0.00016 1.04692 D11 3.14147 0.00000 -0.00011 -0.00004 -0.00014 3.14133 D12 -1.04732 0.00000 -0.00012 -0.00002 -0.00014 -1.04745 D13 3.14145 0.00000 -0.00016 0.00001 -0.00015 3.14130 D14 -1.04734 0.00000 -0.00015 0.00001 -0.00014 -1.04747 D15 1.04706 0.00000 -0.00016 0.00003 -0.00013 1.04693 D16 -1.04736 0.00000 -0.00012 0.00000 -0.00011 -1.04748 D17 1.04703 0.00000 -0.00010 0.00000 -0.00010 1.04693 D18 3.14143 0.00000 -0.00011 0.00002 -0.00009 3.14134 D19 3.14140 0.00000 -0.00001 0.00010 0.00009 3.14149 D20 -1.04739 0.00000 0.00002 0.00007 0.00009 -1.04730 D21 1.04700 0.00000 0.00002 0.00005 0.00007 1.04707 D22 1.04701 0.00000 0.00005 0.00005 0.00009 1.04711 D23 3.14140 0.00001 0.00007 0.00002 0.00009 3.14150 D24 -1.04739 0.00000 0.00007 0.00000 0.00007 -1.04732 D25 -1.04737 0.00000 0.00001 0.00004 0.00006 -1.04731 D26 1.04702 0.00000 0.00004 0.00002 0.00005 1.04708 D27 3.14142 0.00000 0.00004 0.00000 0.00003 3.14145 D28 -1.04749 0.00000 0.00003 0.00003 0.00006 -1.04743 D29 1.04693 0.00000 0.00002 0.00003 0.00005 1.04698 D30 3.14130 0.00000 0.00003 0.00002 0.00005 3.14135 D31 1.04693 0.00000 0.00001 0.00002 0.00003 1.04695 D32 3.14135 0.00000 0.00000 0.00002 0.00002 3.14137 D33 -1.04746 0.00000 0.00001 0.00000 0.00002 -1.04744 D34 3.14131 0.00000 0.00001 0.00006 0.00007 3.14139 D35 -1.04745 0.00000 0.00000 0.00006 0.00007 -1.04738 D36 1.04692 0.00000 0.00001 0.00005 0.00006 1.04699 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000251 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-1.843459D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374639 -0.072023 0.000010 2 6 0 0.230648 -1.784595 0.000091 3 1 0 -0.129644 -2.307197 -0.890060 4 1 0 1.323906 -1.793420 0.000197 5 1 0 -0.129789 -2.307188 0.890186 6 6 0 0.230863 0.784193 1.483067 7 1 0 1.324118 0.788170 1.490764 8 1 0 -0.129101 1.816502 1.490471 9 1 0 -0.129753 0.274838 2.380727 10 6 0 -2.191014 -0.071873 -0.000085 11 1 0 -2.563560 0.955988 -0.000031 12 1 0 -2.563595 -0.585697 -0.890286 13 1 0 -2.563770 -0.585839 0.889958 14 6 0 0.230944 0.784110 -1.483063 15 1 0 1.324202 0.788570 -1.490464 16 1 0 -0.129221 0.274416 -2.380713 17 1 0 -0.129470 1.816258 -1.490771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816391 0.000000 3 H 2.418316 1.093294 0.000000 4 H 2.418319 1.093294 1.780262 0.000000 5 H 2.418331 1.093292 1.780246 1.780244 0.000000 6 C 1.816369 2.966124 3.913871 3.168239 3.168314 7 H 2.418274 3.168107 4.166898 2.981005 3.472143 8 H 2.418324 3.913892 4.761494 4.166975 4.167153 9 H 2.418283 3.168372 4.167127 3.472426 2.981370 10 C 1.816375 2.966120 3.168277 3.913872 3.168259 11 H 2.418301 3.913872 4.167070 4.761474 4.167018 12 H 2.418267 3.168268 2.981221 4.167039 3.472322 13 H 2.418327 3.168225 3.472248 4.167008 2.981158 14 C 1.816370 2.966141 3.168257 3.168325 3.913893 15 H 2.418304 3.168405 3.472452 2.981399 4.167169 16 H 2.418283 3.168164 2.981069 3.472212 4.166948 17 H 2.418293 3.913885 4.166982 4.167140 4.761487 6 7 8 9 10 6 C 0.000000 7 H 1.093289 0.000000 8 H 1.093294 1.780256 0.000000 9 H 1.093289 1.780249 1.780249 0.000000 10 C 2.966155 3.913879 3.168470 3.168165 0.000000 11 H 3.168263 4.167093 2.981388 3.472087 1.093292 12 H 3.913872 4.761430 4.167173 4.166969 1.093293 13 H 3.168397 4.167078 3.472675 2.981206 1.093291 14 C 2.966130 3.168389 3.168181 3.913864 2.966110 15 H 3.168170 2.981228 3.471989 4.167016 3.913864 16 H 3.913864 4.167070 4.167025 4.761440 3.168327 17 H 3.168393 3.472669 2.981242 4.167070 3.168146 11 12 13 14 15 11 H 0.000000 12 H 1.780266 0.000000 13 H 1.780256 1.780244 0.000000 14 C 3.168308 3.168154 3.913875 0.000000 15 H 4.167027 4.166988 4.761484 1.093292 0.000000 16 H 3.472491 2.981165 4.167056 1.093290 1.780263 17 H 2.981135 3.472022 4.166984 1.093292 1.780254 16 17 16 H 0.000000 17 H 1.780246 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 0.000013 -0.000008 2 6 0 -0.481592 -1.495369 0.911683 3 1 0 0.392980 -1.930065 1.403064 4 1 0 -1.228470 -1.245204 1.669893 5 1 0 -0.905683 -2.231186 0.223201 6 6 0 -1.461253 0.711634 -0.810900 7 1 0 -2.213156 0.972762 -0.061411 8 1 0 -1.179738 1.612922 -1.362008 9 1 0 -1.890212 -0.012840 -1.508332 10 6 0 1.240246 -0.429516 -1.255596 11 1 0 1.535537 0.465782 -1.809249 12 1 0 2.123595 -0.858713 -0.775205 13 1 0 0.824948 -1.159985 -1.955044 14 6 0 0.702602 1.213239 1.154820 15 1 0 -0.038270 1.477384 1.914177 16 1 0 1.583073 0.792192 1.647540 17 1 0 0.995442 2.116823 0.613461 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090730 3.3090512 3.3090008 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 262.6812205384 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843779 0.082488 0.086997 -0.523130 Ang= 64.92 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010188 A.U. after 6 cycles NFock= 6 Conv=0.43D-09 -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 -0.000024629 -0.000021655 0.000006528 2 6 -0.000002376 0.000003264 0.000001118 3 1 -0.000004247 0.000000991 0.000003171 4 1 -0.000003670 0.000001347 -0.000002101 5 1 0.000001020 0.000001172 0.000002319 6 6 -0.000000850 0.000003380 0.000008446 7 1 0.000004832 0.000001919 0.000003459 8 1 0.000000343 -0.000002400 -0.000004508 9 1 -0.000001136 -0.000003038 -0.000000362 10 6 0.000009339 0.000007060 -0.000008538 11 1 0.000005699 -0.000001049 -0.000002943 12 1 0.000002803 -0.000001762 -0.000001190 13 1 -0.000002098 0.000000576 0.000003731 14 6 0.000010640 0.000004617 -0.000001883 15 1 -0.000002920 -0.000001854 0.000004292 16 1 0.000002990 0.000002376 -0.000004630 17 1 0.000004259 0.000005057 -0.000006908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024629 RMS 0.000006153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017250 RMS 0.000004134 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 2.05D-06 DEPred=-1.84D-09 R=-1.11D+03 Trust test=-1.11D+03 RLast= 4.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00155 0.00347 0.01114 0.02253 0.03362 Eigenvalues --- 0.05283 0.05902 0.06011 0.06036 0.06087 Eigenvalues --- 0.06195 0.06259 0.06666 0.06725 0.08704 Eigenvalues --- 0.11656 0.12389 0.14797 0.14840 0.15709 Eigenvalues --- 0.15973 0.16008 0.16211 0.16872 0.17506 Eigenvalues --- 0.19334 0.19951 0.20663 0.23835 0.30143 Eigenvalues --- 0.31347 0.34179 0.35642 0.36966 0.37192 Eigenvalues --- 0.37230 0.37237 0.37267 0.37504 0.37738 Eigenvalues --- 0.39535 0.46460 0.49473 0.52407 1.03696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.88712917D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73004 0.00288 0.60112 0.02311 -0.35715 Iteration 1 RMS(Cart)= 0.00020783 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43248 -0.00001 0.00002 0.00009 0.00010 3.43258 R2 3.43244 0.00001 -0.00001 -0.00006 -0.00007 3.43237 R3 3.43245 -0.00002 -0.00003 -0.00002 -0.00005 3.43240 R4 3.43244 0.00002 0.00000 0.00013 0.00013 3.43257 R5 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R6 2.06603 0.00000 0.00000 0.00004 0.00004 2.06606 R7 2.06602 0.00000 0.00001 0.00002 0.00002 2.06604 R8 2.06602 0.00001 0.00000 0.00002 0.00002 2.06604 R9 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06602 0.00000 0.00000 0.00001 0.00002 2.06604 R12 2.06603 0.00000 0.00001 0.00001 0.00002 2.06604 R13 2.06602 0.00001 0.00000 0.00005 0.00005 2.06607 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00004 0.00004 2.06606 R16 2.06602 0.00000 0.00001 0.00004 0.00005 2.06607 A1 1.91062 0.00000 0.00003 0.00004 0.00006 1.91069 A2 1.91061 0.00000 -0.00001 0.00004 0.00003 1.91065 A3 1.91064 0.00000 0.00001 -0.00013 -0.00012 1.91051 A4 1.91066 0.00000 -0.00001 0.00022 0.00021 1.91087 A5 1.91064 0.00000 0.00000 -0.00010 -0.00010 1.91055 A6 1.91062 0.00000 -0.00002 -0.00006 -0.00008 1.91054 A7 1.91860 0.00000 0.00001 -0.00005 -0.00004 1.91856 A8 1.91860 0.00000 0.00000 -0.00005 -0.00005 1.91855 A9 1.91862 0.00000 0.00003 0.00012 0.00015 1.91877 A10 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A11 1.90259 0.00000 -0.00002 0.00001 -0.00001 1.90258 A12 1.90258 0.00000 -0.00001 -0.00003 -0.00004 1.90254 A13 1.91858 0.00001 0.00003 -0.00004 -0.00002 1.91856 A14 1.91863 -0.00001 -0.00002 0.00004 0.00002 1.91866 A15 1.91859 0.00000 0.00001 0.00000 0.00000 1.91859 A16 1.90261 0.00000 -0.00001 -0.00001 -0.00002 1.90258 A17 1.90260 0.00000 0.00001 -0.00002 -0.00001 1.90259 A18 1.90260 0.00000 -0.00001 0.00004 0.00002 1.90262 A19 1.91860 0.00000 -0.00001 -0.00002 -0.00003 1.91857 A20 1.91855 0.00000 -0.00001 -0.00023 -0.00024 1.91831 A21 1.91864 0.00000 0.00000 0.00020 0.00021 1.91884 A22 1.90262 0.00000 0.00000 0.00006 0.00006 1.90268 A23 1.90261 0.00000 0.00001 0.00003 0.00004 1.90264 A24 1.90259 0.00000 0.00001 -0.00004 -0.00003 1.90255 A25 1.91861 -0.00001 -0.00002 -0.00008 -0.00010 1.91851 A26 1.91858 0.00001 0.00002 0.00002 0.00003 1.91862 A27 1.91860 0.00001 0.00003 0.00002 0.00005 1.91865 A28 1.90262 0.00000 -0.00001 0.00004 0.00003 1.90265 A29 1.90260 0.00000 -0.00001 0.00002 0.00001 1.90261 A30 1.90259 -0.00001 -0.00001 -0.00002 -0.00003 1.90256 D1 -3.14154 0.00000 -0.00001 0.00033 0.00032 -3.14122 D2 -1.04713 0.00000 -0.00002 0.00027 0.00025 -1.04688 D3 1.04726 0.00000 -0.00001 0.00027 0.00026 1.04752 D4 1.04723 0.00000 0.00000 0.00001 0.00001 1.04725 D5 -3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14158 D6 -1.04716 0.00000 0.00000 -0.00004 -0.00005 -1.04720 D7 -1.04714 0.00000 0.00002 0.00015 0.00017 -1.04697 D8 1.04727 0.00000 0.00001 0.00008 0.00010 1.04737 D9 -3.14153 0.00000 0.00002 0.00009 0.00011 -3.14142 D10 1.04692 0.00000 -0.00001 -0.00011 -0.00013 1.04679 D11 3.14133 0.00000 -0.00002 -0.00013 -0.00015 3.14118 D12 -1.04745 0.00000 -0.00004 -0.00007 -0.00011 -1.04756 D13 3.14130 0.00000 -0.00002 0.00010 0.00008 3.14138 D14 -1.04747 0.00000 -0.00003 0.00008 0.00005 -1.04742 D15 1.04693 0.00000 -0.00005 0.00014 0.00010 1.04703 D16 -1.04748 0.00000 -0.00005 0.00009 0.00004 -1.04743 D17 1.04693 0.00000 -0.00005 0.00008 0.00002 1.04695 D18 3.14134 0.00000 -0.00008 0.00014 0.00006 3.14140 D19 3.14149 0.00000 -0.00001 0.00052 0.00051 -3.14118 D20 -1.04730 0.00000 -0.00002 0.00043 0.00041 -1.04689 D21 1.04707 0.00000 -0.00002 0.00037 0.00035 1.04742 D22 1.04711 0.00000 -0.00003 0.00031 0.00028 1.04739 D23 3.14150 0.00000 -0.00004 0.00023 0.00019 -3.14150 D24 -1.04732 0.00000 -0.00003 0.00016 0.00013 -1.04719 D25 -1.04731 0.00000 -0.00001 0.00034 0.00033 -1.04698 D26 1.04708 0.00000 -0.00003 0.00026 0.00023 1.04731 D27 3.14145 0.00000 -0.00002 0.00019 0.00017 -3.14157 D28 -1.04743 0.00000 0.00002 0.00011 0.00012 -1.04731 D29 1.04698 0.00000 0.00001 0.00012 0.00012 1.04710 D30 3.14135 0.00000 0.00002 0.00011 0.00014 3.14149 D31 1.04695 0.00000 0.00006 0.00001 0.00007 1.04702 D32 3.14137 0.00000 0.00005 0.00001 0.00007 3.14143 D33 -1.04744 0.00000 0.00007 0.00001 0.00008 -1.04736 D34 3.14139 0.00000 0.00004 0.00017 0.00021 -3.14159 D35 -1.04738 0.00000 0.00003 0.00018 0.00021 -1.04718 D36 1.04699 0.00000 0.00004 0.00018 0.00022 1.04721 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000785 0.000060 NO RMS Displacement 0.000208 0.000040 NO Predicted change in Energy=-4.506260D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374741 -0.072022 0.000186 2 6 0 0.230635 -1.784620 0.000086 3 1 0 -0.129563 -2.307078 -0.890201 4 1 0 1.323914 -1.793346 0.000237 5 1 0 -0.129753 -2.307479 0.890059 6 6 0 0.230950 0.784245 1.483091 7 1 0 1.324217 0.788181 1.490643 8 1 0 -0.128956 1.816589 1.490484 9 1 0 -0.129559 0.274945 2.380824 10 6 0 -2.191089 -0.071888 -0.000085 11 1 0 -2.563617 0.955989 -0.000446 12 1 0 -2.563335 -0.586009 -0.890265 13 1 0 -2.564146 -0.585641 0.889984 14 6 0 0.230862 0.784113 -1.482960 15 1 0 1.324120 0.788387 -1.490347 16 1 0 -0.129417 0.274504 -2.380636 17 1 0 -0.129398 1.816343 -1.490655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816445 0.000000 3 H 2.418342 1.093305 0.000000 4 H 2.418344 1.093314 1.780280 0.000000 5 H 2.418504 1.093303 1.780260 1.780243 0.000000 6 C 1.816332 2.966205 3.913919 3.168186 3.168683 7 H 2.418237 3.168121 4.166836 2.980871 3.472440 8 H 2.418316 3.913987 4.761543 4.166929 4.167547 9 H 2.418251 3.168511 4.167307 3.472406 2.981827 10 C 1.816348 2.966175 3.168323 3.913906 3.168490 11 H 2.418260 3.913921 4.167000 4.761485 4.167363 12 H 2.418063 3.167911 2.980826 4.166697 3.472080 13 H 2.418479 3.168638 3.472693 4.167399 2.981777 14 C 1.816437 2.966111 3.168080 3.168270 3.913975 15 H 2.418288 3.168196 3.472070 2.981138 4.167069 16 H 2.418383 3.168197 2.980934 3.472281 4.167024 17 H 2.418412 3.913932 4.166911 4.167101 4.761691 6 7 8 9 10 6 C 0.000000 7 H 1.093300 0.000000 8 H 1.093307 1.780263 0.000000 9 H 1.093288 1.780252 1.780273 0.000000 10 C 2.966318 3.913996 3.168680 3.168426 0.000000 11 H 3.168593 4.167345 2.981792 3.472594 1.093301 12 H 3.913878 4.761322 4.167331 4.167077 1.093302 13 H 3.168742 4.167439 3.472962 2.981682 1.093315 14 C 2.966051 3.168242 3.168098 3.913819 2.966058 15 H 3.168023 2.980990 3.471884 4.166865 3.913776 16 H 3.913833 4.166980 4.166965 4.761461 3.168202 17 H 3.168318 3.472499 2.981139 4.167044 3.168246 11 12 13 14 15 11 H 0.000000 12 H 1.780318 0.000000 13 H 1.780306 1.780250 0.000000 14 C 3.168043 3.167973 3.913970 0.000000 15 H 4.166820 4.166697 4.761569 1.093292 0.000000 16 H 3.472039 2.980880 4.167099 1.093309 1.780298 17 H 2.980999 3.472147 4.167129 1.093318 1.780283 16 17 16 H 0.000000 17 H 1.780262 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 -0.000017 0.000026 -0.000135 2 6 0 0.285677 -1.791257 0.095560 3 1 0 1.224159 -1.991414 0.619493 4 1 0 -0.533962 -2.270864 0.637322 5 1 0 0.342639 -2.213998 -0.911097 6 6 0 -1.561465 0.318469 -0.871650 7 1 0 -2.390243 -0.150744 -0.334741 8 1 0 -1.741086 1.395165 -0.933150 9 1 0 -1.514127 -0.093075 -1.883415 10 6 0 1.367939 0.784003 -0.901908 11 1 0 1.203600 1.863123 -0.963545 12 1 0 2.311831 0.596480 -0.383052 13 1 0 1.430452 0.374852 -1.913850 14 6 0 -0.092133 0.688770 1.678134 15 1 0 -0.913651 0.221728 2.227922 16 1 0 0.844506 0.501050 2.209917 17 1 0 -0.263965 1.767401 1.629415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091651 3.3090137 3.3087850 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 262.6789599835 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936838 -0.226915 0.096189 -0.248179 Ang= -40.95 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011388 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -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 0.000025373 -0.000035243 -0.000028229 2 6 0.000009394 0.000012838 -0.000002514 3 1 0.000002289 0.000009950 0.000005294 4 1 -0.000014251 0.000002114 -0.000004100 5 1 -0.000004986 0.000013074 -0.000001144 6 6 0.000004300 0.000009640 0.000019218 7 1 -0.000005640 -0.000000186 -0.000000533 8 1 0.000000791 -0.000008233 -0.000000417 9 1 -0.000001005 -0.000000969 0.000003269 10 6 -0.000010733 -0.000007353 0.000000925 11 1 -0.000005688 -0.000009181 -0.000002013 12 1 -0.000013893 0.000010395 0.000004762 13 1 0.000017475 0.000009829 -0.000009253 14 6 -0.000016541 0.000005998 0.000004648 15 1 -0.000000155 0.000000522 -0.000009293 16 1 0.000007823 0.000006450 0.000006411 17 1 0.000005447 -0.000019644 0.000012969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035243 RMS 0.000011148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038323 RMS 0.000009041 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.20D-06 DEPred=-4.51D-09 R= 2.66D+02 TightC=F SS= 1.41D+00 RLast= 1.31D-03 DXNew= 8.4090D-02 3.9351D-03 Trust test= 2.66D+02 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00096 0.00604 0.01177 0.02143 0.04887 Eigenvalues --- 0.05545 0.05959 0.06018 0.06046 0.06090 Eigenvalues --- 0.06205 0.06269 0.06707 0.06917 0.08731 Eigenvalues --- 0.11563 0.14463 0.14808 0.15676 0.15760 Eigenvalues --- 0.16004 0.16209 0.16843 0.16903 0.18156 Eigenvalues --- 0.19521 0.20202 0.23021 0.25611 0.31741 Eigenvalues --- 0.32542 0.35402 0.35854 0.37000 0.37157 Eigenvalues --- 0.37226 0.37239 0.37270 0.37663 0.38457 Eigenvalues --- 0.39659 0.46798 0.49135 0.53229 0.82082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.28103336D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.14234 0.16720 -0.01638 0.23280 0.47404 Iteration 1 RMS(Cart)= 0.00021252 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43258 -0.00004 -0.00012 0.00000 -0.00012 3.43246 R2 3.43237 0.00002 0.00008 0.00000 0.00008 3.43245 R3 3.43240 0.00001 0.00005 0.00000 0.00005 3.43245 R4 3.43257 -0.00002 -0.00010 0.00000 -0.00010 3.43247 R5 2.06605 -0.00001 -0.00002 0.00000 -0.00003 2.06602 R6 2.06606 -0.00001 -0.00003 0.00000 -0.00004 2.06603 R7 2.06604 0.00000 -0.00002 0.00000 -0.00002 2.06602 R8 2.06604 -0.00001 -0.00001 0.00000 -0.00001 2.06602 R9 2.06605 -0.00001 -0.00002 0.00000 -0.00003 2.06603 R10 2.06601 0.00000 0.00001 0.00000 0.00000 2.06602 R11 2.06604 -0.00001 -0.00002 0.00000 -0.00002 2.06602 R12 2.06604 0.00000 -0.00002 0.00000 -0.00002 2.06603 R13 2.06607 -0.00002 -0.00003 -0.00001 -0.00004 2.06603 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06606 -0.00001 -0.00003 0.00000 -0.00003 2.06602 R16 2.06607 -0.00002 -0.00004 -0.00001 -0.00005 2.06602 A1 1.91069 0.00000 -0.00005 0.00000 -0.00005 1.91064 A2 1.91065 0.00000 -0.00003 0.00000 -0.00002 1.91062 A3 1.91051 0.00000 0.00014 0.00000 0.00014 1.91065 A4 1.91087 -0.00001 -0.00022 0.00001 -0.00021 1.91066 A5 1.91055 0.00000 0.00008 0.00000 0.00008 1.91063 A6 1.91054 0.00000 0.00008 -0.00001 0.00007 1.91061 A7 1.91856 0.00000 0.00004 -0.00001 0.00003 1.91859 A8 1.91855 0.00000 0.00006 -0.00001 0.00005 1.91860 A9 1.91877 -0.00002 -0.00016 0.00000 -0.00016 1.91861 A10 1.90260 0.00000 0.00001 0.00001 0.00001 1.90261 A11 1.90258 0.00001 0.00001 0.00001 0.00001 1.90259 A12 1.90254 0.00001 0.00005 0.00000 0.00005 1.90259 A13 1.91856 0.00000 0.00003 -0.00001 0.00003 1.91859 A14 1.91866 0.00000 -0.00004 0.00000 -0.00004 1.91862 A15 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A16 1.90258 0.00000 0.00001 0.00000 0.00001 1.90260 A17 1.90259 0.00000 0.00001 0.00001 0.00001 1.90261 A18 1.90262 0.00000 -0.00002 0.00000 -0.00002 1.90260 A19 1.91857 0.00001 0.00002 0.00000 0.00002 1.91859 A20 1.91831 0.00003 0.00027 -0.00001 0.00026 1.91857 A21 1.91884 -0.00002 -0.00022 0.00000 -0.00022 1.91862 A22 1.90268 -0.00002 -0.00007 0.00000 -0.00007 1.90261 A23 1.90264 0.00000 -0.00004 0.00000 -0.00003 1.90261 A24 1.90255 0.00000 0.00004 0.00000 0.00004 1.90260 A25 1.91851 0.00001 0.00010 -0.00001 0.00010 1.91861 A26 1.91862 0.00001 -0.00001 0.00001 -0.00001 1.91861 A27 1.91865 -0.00002 -0.00005 -0.00001 -0.00006 1.91859 A28 1.90265 -0.00001 -0.00004 0.00000 -0.00004 1.90261 A29 1.90261 0.00000 -0.00002 0.00001 -0.00002 1.90260 A30 1.90256 0.00001 0.00003 0.00000 0.00003 1.90259 D1 -3.14122 -0.00001 -0.00033 -0.00002 -0.00034 -3.14156 D2 -1.04688 0.00000 -0.00026 -0.00002 -0.00028 -1.04716 D3 1.04752 0.00000 -0.00026 -0.00002 -0.00028 1.04724 D4 1.04725 0.00000 -0.00001 -0.00003 -0.00004 1.04720 D5 3.14158 0.00000 0.00006 -0.00003 0.00003 -3.14158 D6 -1.04720 0.00000 0.00006 -0.00004 0.00002 -1.04718 D7 -1.04697 0.00000 -0.00017 -0.00002 -0.00019 -1.04716 D8 1.04737 0.00000 -0.00010 -0.00002 -0.00012 1.04724 D9 -3.14142 0.00000 -0.00011 -0.00002 -0.00013 -3.14155 D10 1.04679 0.00000 0.00026 -0.00004 0.00022 1.04701 D11 3.14118 0.00000 0.00027 -0.00005 0.00023 3.14141 D12 -1.04756 0.00000 0.00023 -0.00005 0.00018 -1.04738 D13 3.14138 0.00000 0.00006 -0.00003 0.00003 3.14141 D14 -1.04742 0.00000 0.00008 -0.00004 0.00004 -1.04738 D15 1.04703 0.00000 0.00003 -0.00004 -0.00001 1.04702 D16 -1.04743 0.00000 0.00007 -0.00004 0.00003 -1.04740 D17 1.04695 0.00000 0.00008 -0.00004 0.00004 1.04699 D18 3.14140 0.00000 0.00004 -0.00004 0.00000 3.14139 D19 -3.14118 -0.00001 -0.00052 0.00002 -0.00050 3.14151 D20 -1.04689 0.00000 -0.00042 0.00002 -0.00040 -1.04729 D21 1.04742 0.00000 -0.00034 0.00002 -0.00033 1.04709 D22 1.04739 0.00000 -0.00030 0.00001 -0.00029 1.04710 D23 -3.14150 0.00000 -0.00021 0.00001 -0.00020 3.14148 D24 -1.04719 0.00000 -0.00013 0.00001 -0.00012 -1.04732 D25 -1.04698 0.00000 -0.00032 0.00001 -0.00030 -1.04729 D26 1.04731 0.00000 -0.00022 0.00001 -0.00021 1.04710 D27 -3.14157 0.00000 -0.00014 0.00001 -0.00013 3.14149 D28 -1.04731 0.00000 -0.00016 0.00003 -0.00013 -1.04744 D29 1.04710 0.00000 -0.00015 0.00003 -0.00012 1.04698 D30 3.14149 0.00000 -0.00017 0.00003 -0.00013 3.14136 D31 1.04702 0.00000 -0.00009 0.00003 -0.00006 1.04696 D32 3.14143 0.00000 -0.00008 0.00003 -0.00005 3.14138 D33 -1.04736 0.00000 -0.00009 0.00003 -0.00006 -1.04742 D34 -3.14159 0.00000 -0.00027 0.00004 -0.00023 3.14137 D35 -1.04718 0.00000 -0.00026 0.00004 -0.00022 -1.04740 D36 1.04721 0.00000 -0.00027 0.00004 -0.00023 1.04698 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000743 0.000060 NO RMS Displacement 0.000213 0.000040 NO Predicted change in Energy=-1.621147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374635 -0.072049 0.000015 2 6 0 0.230639 -1.784614 0.000097 3 1 0 -0.129677 -2.307213 -0.890043 4 1 0 1.323897 -1.793445 0.000178 5 1 0 -0.129791 -2.307190 0.890206 6 6 0 0.230861 0.784191 1.483067 7 1 0 1.324119 0.788259 1.490732 8 1 0 -0.129180 1.816473 1.490477 9 1 0 -0.129695 0.274804 2.380735 10 6 0 -2.191008 -0.071873 -0.000093 11 1 0 -2.563530 0.955995 -0.000053 12 1 0 -2.563606 -0.585696 -0.890287 13 1 0 -2.563761 -0.585818 0.889967 14 6 0 0.230951 0.784110 -1.483061 15 1 0 1.324207 0.788578 -1.490456 16 1 0 -0.129201 0.274444 -2.380736 17 1 0 -0.129466 1.816259 -1.490744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816380 0.000000 3 H 2.418298 1.093292 0.000000 4 H 2.418309 1.093294 1.780261 0.000000 5 H 2.418314 1.093293 1.780250 1.780251 0.000000 6 C 1.816374 2.966135 3.913875 3.168263 3.168310 7 H 2.418291 3.168180 4.166960 2.981098 3.472216 8 H 2.418314 3.913889 4.761477 4.167005 4.167124 9 H 2.418291 3.168355 4.167109 3.472410 2.981336 10 C 1.816373 2.966118 3.168255 3.913869 3.168262 11 H 2.418292 3.913862 4.167043 4.761461 4.167016 12 H 2.418277 3.168279 2.981213 4.167045 3.472341 13 H 2.418315 3.168226 3.472233 4.167010 2.981163 14 C 1.816385 2.966159 3.168280 3.168331 3.913907 15 H 2.418315 3.168431 3.472491 2.981416 4.167187 16 H 2.418319 3.168212 2.981126 3.472234 4.167001 17 H 2.418300 3.913894 4.166996 4.167143 4.761486 6 7 8 9 10 6 C 0.000000 7 H 1.093293 0.000000 8 H 1.093294 1.780253 0.000000 9 H 1.093290 1.780257 1.780254 0.000000 10 C 2.966151 3.913886 3.168404 3.168207 0.000000 11 H 3.168246 4.167060 2.981302 3.472136 1.093291 12 H 3.913878 4.761451 4.167120 4.167010 1.093293 13 H 3.168376 4.167088 3.472579 2.981231 1.093294 14 C 2.966127 3.168356 3.168184 3.913869 2.966106 15 H 3.168164 2.981189 3.472011 4.167003 3.913859 16 H 3.913880 4.167062 4.167030 4.761470 3.168350 17 H 3.168367 3.472592 2.981221 4.167065 3.168128 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 H 1.780260 1.780254 0.000000 14 C 3.168277 3.168169 3.913870 0.000000 15 H 4.166992 4.167004 4.761478 1.093290 0.000000 16 H 3.472480 2.981209 4.167089 1.093293 1.780260 17 H 2.981087 3.472027 4.166960 1.093293 1.780250 16 17 16 H 0.000000 17 H 1.780247 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 0.000007 -0.000007 -0.000003 2 6 0 1.554198 0.309032 0.887814 3 1 0 1.541489 1.311734 1.323376 4 1 0 1.678556 -0.425362 1.688121 5 1 0 2.399083 0.230929 0.198351 6 6 0 0.034307 -1.668034 -0.718143 7 1 0 0.151099 -2.412439 0.074012 8 1 0 -0.898406 -1.862083 -1.254502 9 1 0 0.871349 -1.756169 -1.415909 10 6 0 -0.193982 1.226196 -1.325900 11 1 0 -1.127739 1.046898 -1.865563 12 1 0 -0.215661 2.233545 -0.901555 13 1 0 0.642057 1.152826 -2.026575 14 6 0 -1.394530 0.132813 1.156232 15 1 0 -1.285343 -0.602614 1.957799 16 1 0 -1.422100 1.134559 1.593307 17 1 0 -2.334439 -0.051762 0.629171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090669 3.3090590 3.3089842 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 262.6810276289 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.693712 0.218138 0.123007 -0.675314 Ang= 92.15 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010218 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -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 0.000044252 0.000000251 -0.000027019 2 6 -0.000005833 0.000002144 0.000001647 3 1 -0.000001219 0.000003282 0.000000770 4 1 -0.000000944 -0.000001407 -0.000001807 5 1 0.000001381 0.000001161 -0.000000259 6 6 -0.000000211 0.000002129 0.000002055 7 1 -0.000000040 0.000000062 0.000000303 8 1 -0.000001284 -0.000001745 -0.000000680 9 1 0.000000700 0.000000099 0.000001632 10 6 -0.000016226 0.000000581 0.000009707 11 1 -0.000001839 -0.000000364 0.000000816 12 1 -0.000008765 -0.000000282 0.000001564 13 1 0.000004684 0.000001526 -0.000000999 14 6 -0.000013254 -0.000003552 0.000009584 15 1 0.000002499 -0.000000494 -0.000003920 16 1 -0.000002930 -0.000001437 0.000004560 17 1 -0.000000972 -0.000001954 0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044252 RMS 0.000008376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022145 RMS 0.000004421 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 1.17D-06 DEPred=-1.62D-08 R=-7.22D+01 Trust test=-7.22D+01 RLast= 1.34D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00343 0.00390 0.01184 0.01968 0.03108 Eigenvalues --- 0.04260 0.05878 0.06016 0.06047 0.06085 Eigenvalues --- 0.06172 0.06278 0.06426 0.06698 0.08157 Eigenvalues --- 0.11619 0.14723 0.14800 0.15396 0.15480 Eigenvalues --- 0.15935 0.16165 0.16302 0.17224 0.17792 Eigenvalues --- 0.19356 0.20071 0.23136 0.26684 0.29691 Eigenvalues --- 0.30857 0.33064 0.36494 0.36932 0.37092 Eigenvalues --- 0.37222 0.37229 0.37287 0.37461 0.38113 Eigenvalues --- 0.41241 0.47155 0.50260 0.52766 0.68055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.26768 -0.02303 0.43038 0.15706 0.16791 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 R2 3.43245 0.00000 0.00000 0.00001 0.00000 3.43245 R3 3.43245 0.00002 0.00000 0.00001 0.00001 3.43246 R4 3.43247 -0.00002 -0.00002 -0.00001 -0.00003 3.43244 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R13 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 R16 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 A1 1.91064 0.00000 -0.00001 -0.00001 -0.00002 1.91062 A2 1.91062 0.00000 -0.00001 -0.00001 -0.00001 1.91061 A3 1.91065 0.00000 0.00001 0.00000 0.00001 1.91066 A4 1.91066 -0.00001 -0.00001 0.00000 -0.00002 1.91064 A5 1.91063 0.00000 0.00001 0.00001 0.00002 1.91065 A6 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A7 1.91859 0.00000 0.00001 -0.00001 0.00000 1.91859 A8 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A9 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A10 1.90261 0.00000 0.00000 0.00001 0.00000 1.90261 A11 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A12 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A13 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A14 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A15 1.91859 0.00000 0.00000 -0.00001 -0.00001 1.91858 A16 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A17 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A18 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A19 1.91859 0.00000 0.00000 0.00000 0.00000 1.91860 A20 1.91857 0.00001 0.00001 0.00000 0.00001 1.91858 A21 1.91862 -0.00001 -0.00001 0.00000 0.00000 1.91861 A22 1.90261 -0.00001 0.00000 0.00001 0.00000 1.90262 A23 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A24 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A25 1.91861 0.00000 0.00001 0.00000 0.00000 1.91861 A26 1.91861 -0.00001 -0.00001 -0.00001 -0.00002 1.91859 A27 1.91859 0.00000 0.00001 0.00001 0.00001 1.91860 A28 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A29 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A30 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 D1 -3.14156 -0.00001 -0.00001 -0.00005 -0.00005 3.14157 D2 -1.04716 -0.00001 0.00000 -0.00005 -0.00005 -1.04721 D3 1.04724 0.00000 0.00000 -0.00005 -0.00005 1.04719 D4 1.04720 0.00000 0.00002 -0.00003 -0.00001 1.04719 D5 -3.14158 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D6 -1.04718 0.00000 0.00002 -0.00003 -0.00001 -1.04720 D7 -1.04716 0.00000 0.00001 -0.00004 -0.00003 -1.04719 D8 1.04724 0.00000 0.00002 -0.00004 -0.00003 1.04721 D9 -3.14155 0.00000 0.00001 -0.00005 -0.00003 -3.14158 D10 1.04701 0.00000 0.00000 -0.00003 -0.00003 1.04698 D11 3.14141 0.00000 0.00001 -0.00002 -0.00002 3.14139 D12 -1.04738 0.00000 0.00000 -0.00003 -0.00002 -1.04740 D13 3.14141 0.00000 -0.00002 -0.00005 -0.00007 3.14134 D14 -1.04738 0.00000 -0.00001 -0.00004 -0.00005 -1.04743 D15 1.04702 0.00000 -0.00002 -0.00004 -0.00006 1.04696 D16 -1.04740 0.00000 -0.00001 -0.00003 -0.00004 -1.04744 D17 1.04699 0.00000 0.00000 -0.00002 -0.00003 1.04696 D18 3.14139 0.00000 -0.00001 -0.00003 -0.00003 3.14136 D19 3.14151 0.00000 -0.00005 0.00002 -0.00003 3.14147 D20 -1.04729 0.00000 -0.00005 0.00003 -0.00002 -1.04731 D21 1.04709 0.00000 -0.00005 0.00002 -0.00003 1.04706 D22 1.04710 0.00000 -0.00003 0.00004 0.00001 1.04710 D23 3.14148 0.00000 -0.00003 0.00005 0.00002 3.14150 D24 -1.04732 0.00000 -0.00003 0.00004 0.00001 -1.04731 D25 -1.04729 0.00000 -0.00005 0.00003 -0.00002 -1.04731 D26 1.04710 0.00000 -0.00004 0.00003 -0.00001 1.04709 D27 3.14149 0.00000 -0.00004 0.00002 -0.00002 3.14147 D28 -1.04744 0.00000 -0.00001 0.00001 0.00000 -1.04744 D29 1.04698 0.00000 -0.00002 0.00001 -0.00001 1.04697 D30 3.14136 0.00000 -0.00002 0.00001 -0.00001 3.14135 D31 1.04696 0.00001 -0.00001 0.00001 0.00000 1.04696 D32 3.14138 0.00000 -0.00001 0.00000 -0.00001 3.14137 D33 -1.04742 0.00000 -0.00001 0.00000 -0.00001 -1.04744 D34 3.14137 0.00000 -0.00001 0.00001 0.00000 3.14137 D35 -1.04740 0.00000 -0.00002 0.00001 -0.00001 -1.04741 D36 1.04698 0.00000 -0.00002 0.00001 -0.00001 1.04697 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000104 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-1.733106D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374626 -0.072032 -0.000006 2 6 0 0.230642 -1.784600 0.000093 3 1 0 -0.129701 -2.307214 -0.890028 4 1 0 1.323899 -1.793436 0.000149 5 1 0 -0.129766 -2.307157 0.890221 6 6 0 0.230852 0.784186 1.483068 7 1 0 1.324108 0.788212 1.490769 8 1 0 -0.129161 1.816477 1.490477 9 1 0 -0.129750 0.274802 2.380720 10 6 0 -2.191004 -0.071873 -0.000087 11 1 0 -2.563540 0.955989 -0.000025 12 1 0 -2.563618 -0.585696 -0.890277 13 1 0 -2.563734 -0.585834 0.889970 14 6 0 0.230959 0.784115 -1.483071 15 1 0 1.324217 0.788584 -1.490465 16 1 0 -0.129193 0.274427 -2.380730 17 1 0 -0.129458 1.816262 -1.490776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816380 0.000000 3 H 2.418298 1.093293 0.000000 4 H 2.418309 1.093293 1.780263 0.000000 5 H 2.418314 1.093292 1.780249 1.780247 0.000000 6 C 1.816376 2.966121 3.913865 3.168270 3.168266 7 H 2.418290 3.168145 4.166944 2.981083 3.472134 8 H 2.418317 3.913880 4.761474 4.167005 4.167093 9 H 2.418287 3.168343 4.167085 3.472437 2.981291 10 C 1.816378 2.966108 3.168235 3.913863 3.168255 11 H 2.418299 3.913858 4.167035 4.761462 4.167003 12 H 2.418288 3.168283 2.981204 4.167048 3.472353 13 H 2.418314 3.168194 3.472183 4.166986 2.981132 14 C 1.816371 2.966154 3.168295 3.168317 3.913898 15 H 2.418305 3.168429 3.472517 2.981402 4.167175 16 H 2.418288 3.168184 2.981118 3.472192 4.166977 17 H 2.418296 3.913894 4.167008 4.167136 4.761484 6 7 8 9 10 6 C 0.000000 7 H 1.093291 0.000000 8 H 1.093293 1.780258 0.000000 9 H 1.093290 1.780254 1.780251 0.000000 10 C 2.966137 3.913874 3.168414 3.168153 0.000000 11 H 3.168234 4.167064 2.981315 3.472074 1.093291 12 H 3.913873 4.761451 4.167134 4.166964 1.093295 13 H 3.168348 4.167047 3.472586 2.981159 1.093291 14 C 2.966139 3.168393 3.168193 3.913871 2.966119 15 H 3.168180 2.981234 3.472015 4.167021 3.913872 16 H 3.913876 4.167081 4.167033 4.761450 3.168352 17 H 3.168399 3.472658 2.981253 4.167083 3.168151 11 12 13 14 15 11 H 0.000000 12 H 1.780265 0.000000 13 H 1.780256 1.780247 0.000000 14 C 3.168311 3.168193 3.913872 0.000000 15 H 4.167025 4.167029 4.761477 1.093292 0.000000 16 H 3.472511 2.981223 4.167076 1.093290 1.780261 17 H 2.981134 3.472050 4.166979 1.093292 1.780252 16 17 16 H 0.000000 17 H 1.780245 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 -0.000009 -0.000009 0.000005 2 6 0 1.204514 0.622628 1.208594 3 1 0 0.862309 1.576836 1.618070 4 1 0 1.317995 -0.095232 2.025349 5 1 0 2.174567 0.769488 0.726186 6 6 0 0.580374 -1.584548 -0.672017 7 1 0 0.690891 -2.313558 0.135210 8 1 0 -0.139701 -1.966437 -1.400675 9 1 0 1.547147 -1.448841 -1.164173 10 6 0 -0.178833 1.201338 -1.350556 11 1 0 -0.902594 0.833709 -2.082884 12 1 0 -0.528174 2.158442 -0.954064 13 1 0 0.784209 1.351246 -1.845897 14 6 0 -1.606044 -0.239410 0.813971 15 1 0 -1.506950 -0.961839 1.628566 16 1 0 -1.962429 0.710369 1.221639 17 1 0 -2.337203 -0.614091 0.092647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090731 3.3090520 3.3090037 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 262.6812590053 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986660 -0.007226 0.112289 -0.117651 Ang= -18.74 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011183 A.U. after 5 cycles NFock= 5 Conv=0.87D-09 -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 0.000011263 -0.000015054 0.000002812 2 6 -0.000000668 0.000003799 0.000000493 3 1 0.000002178 0.000001003 0.000000562 4 1 -0.000001423 -0.000000014 -0.000001174 5 1 -0.000005676 0.000003581 -0.000002084 6 6 -0.000001640 0.000003194 0.000000642 7 1 0.000002629 0.000003275 0.000001299 8 1 -0.000000387 -0.000001935 -0.000000262 9 1 0.000003885 -0.000000954 0.000002088 10 6 -0.000007256 0.000003539 -0.000002237 11 1 0.000002148 -0.000001487 -0.000001734 12 1 0.000000873 0.000001444 -0.000002096 13 1 -0.000000803 0.000001971 0.000003088 14 6 -0.000002016 0.000000719 -0.000003167 15 1 -0.000000573 -0.000001933 0.000000597 16 1 -0.000002696 -0.000002095 -0.000000980 17 1 0.000000162 0.000000948 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015054 RMS 0.000003517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009753 RMS 0.000002475 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.65D-07 DEPred=-1.73D-09 R= 5.57D+02 Trust test= 5.57D+02 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.00864 0.01209 0.02399 0.03939 Eigenvalues --- 0.04780 0.05895 0.05986 0.06045 0.06099 Eigenvalues --- 0.06118 0.06280 0.06678 0.07149 0.07430 Eigenvalues --- 0.11751 0.13265 0.14219 0.14914 0.15394 Eigenvalues --- 0.15683 0.15855 0.16000 0.16575 0.17769 Eigenvalues --- 0.19435 0.21244 0.22072 0.23853 0.30187 Eigenvalues --- 0.33661 0.34589 0.36663 0.36865 0.37010 Eigenvalues --- 0.37174 0.37220 0.37234 0.38212 0.39142 Eigenvalues --- 0.39278 0.45338 0.49818 0.57200 0.98751 Eigenvalue 1 is 7.55D-06 Eigenvector: D11 D10 D12 D14 D13 1 -0.38149 -0.36621 -0.34354 -0.31998 -0.30470 D15 D17 D16 D18 D1 1 -0.28203 -0.27586 -0.26058 -0.23791 0.12109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.17967381D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32118 0.05205 0.08649 0.11678 0.42350 Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 -0.00001 0.00001 -0.00001 0.00000 3.43246 R2 3.43245 0.00001 -0.00001 0.00001 0.00000 3.43245 R3 3.43246 0.00001 -0.00001 0.00001 0.00000 3.43245 R4 3.43244 0.00000 0.00002 -0.00002 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R13 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R16 2.06602 0.00000 0.00001 0.00000 0.00000 2.06602 A1 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A2 1.91061 0.00000 0.00001 -0.00001 0.00000 1.91061 A3 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91065 A4 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A5 1.91065 0.00000 -0.00002 0.00000 -0.00001 1.91064 A6 1.91063 -0.00001 -0.00002 0.00000 -0.00002 1.91061 A7 1.91859 0.00000 0.00000 -0.00002 -0.00001 1.91858 A8 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A9 1.91861 -0.00001 0.00001 0.00001 0.00002 1.91863 A10 1.90261 0.00000 0.00000 0.00001 0.00000 1.90262 A11 1.90259 0.00000 0.00000 0.00001 0.00000 1.90259 A12 1.90259 0.00000 0.00000 0.00000 -0.00001 1.90258 A13 1.91859 0.00000 0.00000 -0.00001 -0.00001 1.91858 A14 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A15 1.91858 0.00000 0.00001 0.00000 0.00000 1.91859 A16 1.90261 0.00000 -0.00001 0.00001 0.00000 1.90261 A17 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A18 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A19 1.91860 0.00000 0.00000 0.00000 -0.00001 1.91859 A20 1.91858 0.00000 -0.00002 -0.00001 -0.00003 1.91854 A21 1.91861 0.00000 0.00002 0.00002 0.00003 1.91865 A22 1.90262 0.00000 0.00000 0.00001 0.00001 1.90262 A23 1.90261 0.00000 0.00000 0.00001 0.00001 1.90261 A24 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A25 1.91861 0.00000 -0.00001 -0.00002 -0.00002 1.91859 A26 1.91859 0.00000 0.00001 0.00000 0.00001 1.91860 A27 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A28 1.90261 0.00000 0.00000 0.00000 0.00001 1.90262 A29 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A30 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90259 D1 3.14157 0.00000 0.00006 -0.00002 0.00004 -3.14157 D2 -1.04721 0.00000 0.00005 -0.00002 0.00003 -1.04717 D3 1.04719 0.00000 0.00005 -0.00002 0.00004 1.04722 D4 1.04719 0.00000 0.00002 -0.00001 0.00001 1.04720 D5 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14158 D6 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04719 D7 -1.04719 0.00000 0.00004 -0.00001 0.00003 -1.04716 D8 1.04721 0.00000 0.00003 -0.00001 0.00002 1.04724 D9 -3.14158 0.00000 0.00004 -0.00001 0.00003 -3.14156 D10 1.04698 0.00000 0.00002 0.00003 0.00005 1.04703 D11 3.14139 0.00000 0.00001 0.00004 0.00005 3.14144 D12 -1.04740 0.00000 0.00002 0.00004 0.00005 -1.04735 D13 3.14134 0.00000 0.00005 0.00002 0.00007 3.14142 D14 -1.04743 0.00000 0.00004 0.00003 0.00007 -1.04736 D15 1.04696 0.00000 0.00005 0.00003 0.00007 1.04703 D16 -1.04744 0.00000 0.00003 0.00003 0.00006 -1.04739 D17 1.04696 0.00000 0.00003 0.00003 0.00006 1.04702 D18 3.14136 0.00000 0.00003 0.00003 0.00006 3.14142 D19 3.14147 0.00000 0.00002 0.00005 0.00007 3.14154 D20 -1.04731 0.00000 0.00000 0.00005 0.00005 -1.04726 D21 1.04706 0.00000 0.00001 0.00004 0.00004 1.04711 D22 1.04710 0.00000 -0.00001 0.00006 0.00004 1.04715 D23 3.14150 0.00000 -0.00003 0.00005 0.00003 3.14153 D24 -1.04731 0.00000 -0.00003 0.00005 0.00002 -1.04729 D25 -1.04731 0.00000 0.00000 0.00005 0.00005 -1.04725 D26 1.04709 0.00000 -0.00001 0.00005 0.00004 1.04713 D27 3.14147 0.00000 -0.00001 0.00004 0.00003 3.14150 D28 -1.04744 0.00000 -0.00001 0.00004 0.00003 -1.04741 D29 1.04697 0.00000 0.00000 0.00003 0.00003 1.04700 D30 3.14135 0.00000 0.00000 0.00004 0.00004 3.14138 D31 1.04696 0.00000 -0.00001 0.00004 0.00003 1.04699 D32 3.14137 0.00000 0.00000 0.00003 0.00003 3.14140 D33 -1.04744 0.00000 -0.00001 0.00004 0.00004 -1.04740 D34 3.14137 0.00000 0.00000 0.00004 0.00004 3.14141 D35 -1.04741 0.00000 0.00000 0.00003 0.00004 -1.04737 D36 1.04697 0.00000 0.00000 0.00004 0.00005 1.04702 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000144 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-3.568241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374632 -0.072036 0.000011 2 6 0 0.230636 -1.784602 0.000099 3 1 0 -0.129695 -2.307193 -0.890041 4 1 0 1.323894 -1.793435 0.000171 5 1 0 -0.129777 -2.307187 0.890208 6 6 0 0.230865 0.784192 1.483070 7 1 0 1.324122 0.788266 1.490720 8 1 0 -0.129192 1.816468 1.490509 9 1 0 -0.129674 0.274784 2.380732 10 6 0 -2.191008 -0.071875 -0.000092 11 1 0 -2.563532 0.955991 -0.000093 12 1 0 -2.563577 -0.585738 -0.890279 13 1 0 -2.563785 -0.585800 0.889964 14 6 0 0.230946 0.784113 -1.483057 15 1 0 1.324203 0.788542 -1.490453 16 1 0 -0.129232 0.274449 -2.380718 17 1 0 -0.129436 1.816274 -1.490750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816379 0.000000 3 H 2.418288 1.093292 0.000000 4 H 2.418307 1.093294 1.780265 0.000000 5 H 2.418327 1.093292 1.780249 1.780243 0.000000 6 C 1.816375 2.966127 3.913863 3.168259 3.168308 7 H 2.418283 3.168172 4.166950 2.981093 3.472213 8 H 2.418320 3.913886 4.761470 4.167010 4.167121 9 H 2.418288 3.168329 4.167080 3.472385 2.981315 10 C 1.816376 2.966108 3.168228 3.913861 3.168269 11 H 2.418289 3.913851 4.167006 4.761452 4.167029 12 H 2.418262 3.168229 2.981139 4.166997 3.472305 13 H 2.418338 3.168245 3.472234 4.167033 2.981203 14 C 1.816372 2.966151 3.168265 3.168321 3.913904 15 H 2.418288 3.168391 3.472446 2.981370 4.167150 16 H 2.418294 3.168200 2.981106 3.472226 4.166990 17 H 2.418306 3.913897 4.166993 4.167135 4.761501 6 7 8 9 10 6 C 0.000000 7 H 1.093291 0.000000 8 H 1.093293 1.780259 0.000000 9 H 1.093289 1.780254 1.780249 0.000000 10 C 2.966158 3.913886 3.168409 3.168217 0.000000 11 H 3.168272 4.167074 2.981330 3.472181 1.093290 12 H 3.913874 4.761434 4.167131 4.167001 1.093296 13 H 3.168394 4.167107 3.472576 2.981257 1.093290 14 C 2.966127 3.168344 3.168209 3.913863 2.966102 15 H 3.168162 2.981173 3.472049 4.166986 3.913847 16 H 3.913869 4.167047 4.167040 4.761450 3.168318 17 H 3.168377 3.472577 2.981259 4.167080 3.168161 11 12 13 14 15 11 H 0.000000 12 H 1.780270 0.000000 13 H 1.780259 1.780244 0.000000 14 C 3.168254 3.168160 3.913874 0.000000 15 H 4.166977 4.166976 4.761476 1.093291 0.000000 16 H 3.472419 2.981169 4.167066 1.093289 1.780263 17 H 2.981102 3.472071 4.166991 1.093293 1.780253 16 17 16 H 0.000000 17 H 1.780244 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 0.000009 -0.000005 -0.000002 2 6 0 0.174220 1.533973 0.956971 3 1 0 -0.783796 1.800522 1.411333 4 1 0 0.917528 1.397884 1.747074 5 1 0 0.496136 2.347605 0.301486 6 6 0 1.597655 -0.431157 -0.748904 7 1 0 2.348204 -0.577080 0.032548 8 1 0 1.501286 -1.354114 -1.326963 9 1 0 1.926747 0.372395 -1.413196 10 6 0 -1.236954 0.239782 -1.308300 11 1 0 -1.347774 -0.679659 -1.889360 12 1 0 -2.202125 0.499710 -0.865379 13 1 0 -0.922292 1.046870 -1.975293 14 6 0 -0.534928 -1.342594 1.100227 15 1 0 0.204854 -1.493476 1.890951 16 1 0 -1.496451 -1.090558 1.555456 17 1 0 -0.642412 -2.270051 0.531402 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090807 3.3090700 3.3089868 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 262.6813664096 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865686 0.051182 -0.077931 -0.491827 Ang= 60.08 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012795 A.U. after 6 cycles NFock= 6 Conv=0.25D-09 -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 0.000008721 0.000009280 -0.000003206 2 6 0.000006924 0.000001070 -0.000000086 3 1 0.000004923 -0.000005711 -0.000000051 4 1 -0.000003133 0.000001535 -0.000000605 5 1 -0.000002520 0.000002410 -0.000000517 6 6 -0.000004773 -0.000001056 -0.000000107 7 1 -0.000000704 0.000001518 0.000000142 8 1 0.000001641 -0.000002028 -0.000001141 9 1 0.000000147 -0.000001053 0.000001459 10 6 0.000000314 -0.000007307 -0.000004844 11 1 -0.000010100 -0.000000055 -0.000000299 12 1 0.000000635 0.000001769 0.000004670 13 1 0.000003300 0.000001274 0.000002939 14 6 -0.000006281 0.000000853 0.000005978 15 1 0.000001467 0.000000904 -0.000005858 16 1 0.000000687 -0.000000928 -0.000000934 17 1 -0.000001247 -0.000002474 0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010100 RMS 0.000003695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012183 RMS 0.000003072 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.61D-06 DEPred=-3.57D-11 R= 4.52D+04 TightC=F SS= 1.41D+00 RLast= 2.72D-04 DXNew= 8.4090D-02 8.1637D-04 Trust test= 4.52D+04 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.00272 0.01153 0.01278 0.02642 Eigenvalues --- 0.05336 0.05888 0.05992 0.06050 0.06179 Eigenvalues --- 0.06216 0.06268 0.06833 0.07165 0.07422 Eigenvalues --- 0.09957 0.13709 0.14565 0.15116 0.15253 Eigenvalues --- 0.15617 0.15947 0.16417 0.16777 0.19207 Eigenvalues --- 0.20812 0.22119 0.22915 0.26280 0.28700 Eigenvalues --- 0.32999 0.34880 0.35362 0.36975 0.37115 Eigenvalues --- 0.37210 0.37241 0.37374 0.37554 0.39043 Eigenvalues --- 0.43431 0.44617 0.50259 0.77223 1.66997 Eigenvalue 1 is 3.24D-05 Eigenvector: D18 D12 D17 D11 D16 1 0.34183 0.33228 0.32785 0.31830 0.26597 D10 D15 D14 D5 D6 1 0.25642 0.21431 0.20033 0.19375 0.18963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.11784749D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.49114 0.10513 0.07041 -0.04098 0.37429 Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 0.00000 0.00000 -0.00001 -0.00001 3.43245 R2 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R3 3.43245 0.00001 0.00000 0.00001 0.00001 3.43246 R4 3.43245 0.00000 0.00000 -0.00002 -0.00003 3.43242 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R7 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R8 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R9 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06601 R12 2.06603 -0.00001 0.00000 0.00000 -0.00001 2.06602 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R16 2.06602 0.00000 0.00000 0.00000 -0.00001 2.06602 A1 1.91063 0.00000 -0.00001 -0.00003 -0.00003 1.91060 A2 1.91061 0.00000 0.00000 -0.00002 -0.00002 1.91059 A3 1.91065 0.00000 0.00000 0.00002 0.00002 1.91068 A4 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A5 1.91064 0.00000 0.00001 0.00002 0.00002 1.91066 A6 1.91061 0.00000 0.00001 0.00001 0.00001 1.91062 A7 1.91858 0.00001 0.00001 0.00001 0.00002 1.91860 A8 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A9 1.91863 -0.00001 -0.00001 0.00000 -0.00002 1.91861 A10 1.90262 0.00000 0.00000 0.00001 0.00000 1.90262 A11 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90259 A12 1.90258 0.00000 0.00000 -0.00001 0.00000 1.90258 A13 1.91858 0.00000 0.00000 -0.00001 -0.00001 1.91857 A14 1.91862 0.00000 0.00000 0.00001 0.00001 1.91863 A15 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A16 1.90261 0.00000 0.00000 0.00001 0.00000 1.90261 A17 1.90261 0.00000 0.00000 0.00000 0.00000 1.90260 A18 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A19 1.91859 0.00001 0.00001 0.00003 0.00003 1.91862 A20 1.91854 0.00000 0.00002 -0.00003 -0.00001 1.91853 A21 1.91865 -0.00001 -0.00002 0.00002 0.00000 1.91865 A22 1.90262 -0.00001 -0.00001 0.00001 0.00000 1.90262 A23 1.90261 0.00000 -0.00001 -0.00001 -0.00001 1.90260 A24 1.90258 0.00000 0.00000 -0.00001 -0.00001 1.90258 A25 1.91859 0.00001 0.00002 -0.00001 0.00001 1.91859 A26 1.91860 0.00000 -0.00001 -0.00001 -0.00001 1.91858 A27 1.91861 0.00000 -0.00001 0.00002 0.00001 1.91862 A28 1.90262 0.00000 0.00000 0.00000 -0.00001 1.90261 A29 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A30 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 D1 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D2 -1.04717 0.00000 0.00000 -0.00003 -0.00003 -1.04720 D3 1.04722 0.00000 0.00000 -0.00004 -0.00004 1.04718 D4 1.04720 0.00000 0.00001 -0.00001 0.00000 1.04720 D5 -3.14158 0.00000 0.00002 0.00000 0.00001 -3.14157 D6 -1.04719 0.00000 0.00001 -0.00001 0.00000 -1.04719 D7 -1.04716 0.00000 0.00000 -0.00002 -0.00002 -1.04719 D8 1.04724 0.00000 0.00001 -0.00001 -0.00001 1.04723 D9 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D10 1.04703 0.00000 -0.00004 0.00010 0.00006 1.04709 D11 3.14144 0.00000 -0.00004 0.00010 0.00006 3.14150 D12 -1.04735 0.00000 -0.00004 0.00011 0.00007 -1.04728 D13 3.14142 0.00000 -0.00005 0.00006 0.00001 3.14143 D14 -1.04736 0.00000 -0.00005 0.00006 0.00002 -1.04735 D15 1.04703 0.00000 -0.00005 0.00007 0.00002 1.04706 D16 -1.04739 0.00000 -0.00004 0.00007 0.00003 -1.04735 D17 1.04702 0.00000 -0.00004 0.00008 0.00004 1.04706 D18 3.14142 0.00000 -0.00004 0.00008 0.00005 3.14146 D19 3.14154 0.00000 -0.00005 0.00004 0.00000 3.14154 D20 -1.04726 0.00000 -0.00004 0.00005 0.00001 -1.04725 D21 1.04711 0.00000 -0.00003 0.00003 -0.00001 1.04710 D22 1.04715 0.00000 -0.00003 0.00009 0.00005 1.04720 D23 3.14153 0.00000 -0.00003 0.00009 0.00006 -3.14159 D24 -1.04729 0.00000 -0.00002 0.00007 0.00005 -1.04724 D25 -1.04725 0.00000 -0.00004 0.00006 0.00002 -1.04723 D26 1.04713 0.00000 -0.00003 0.00007 0.00003 1.04716 D27 3.14150 0.00000 -0.00003 0.00005 0.00002 3.14152 D28 -1.04741 0.00000 -0.00002 0.00002 0.00000 -1.04741 D29 1.04700 0.00000 -0.00002 0.00001 -0.00001 1.04699 D30 3.14138 0.00000 -0.00002 0.00001 -0.00001 3.14137 D31 1.04699 0.00000 -0.00002 0.00001 -0.00001 1.04699 D32 3.14140 0.00000 -0.00002 0.00000 -0.00002 3.14138 D33 -1.04740 0.00000 -0.00002 0.00001 -0.00002 -1.04742 D34 3.14141 0.00000 -0.00002 0.00002 0.00000 3.14141 D35 -1.04737 0.00000 -0.00002 0.00001 -0.00001 -1.04738 D36 1.04702 0.00000 -0.00003 0.00002 -0.00001 1.04701 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000122 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-7.753315D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374622 -0.072017 -0.000015 2 6 0 0.230628 -1.784584 0.000106 3 1 0 -0.129708 -2.307212 -0.890008 4 1 0 1.323881 -1.793429 0.000181 5 1 0 -0.129789 -2.307129 0.890230 6 6 0 0.230865 0.784172 1.483071 7 1 0 1.324118 0.788262 1.490705 8 1 0 -0.129211 1.816435 1.490559 9 1 0 -0.129647 0.274719 2.380715 10 6 0 -2.191004 -0.071867 -0.000098 11 1 0 -2.563567 0.955982 -0.000115 12 1 0 -2.563567 -0.585763 -0.890264 13 1 0 -2.563764 -0.585777 0.889969 14 6 0 0.230952 0.784127 -1.483069 15 1 0 1.324210 0.788557 -1.490470 16 1 0 -0.129221 0.274451 -2.380720 17 1 0 -0.129429 1.816284 -1.490778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816374 0.000000 3 H 2.418298 1.093291 0.000000 4 H 2.418299 1.093288 1.780261 0.000000 5 H 2.418306 1.093286 1.780238 1.780233 0.000000 6 C 1.816375 2.966091 3.913844 3.168228 3.168229 7 H 2.418273 3.168145 4.166937 2.981072 3.472155 8 H 2.418323 3.913857 4.761467 4.166992 4.167034 9 H 2.418287 3.168254 4.167013 3.472308 2.981189 10 C 1.816381 2.966092 3.168225 3.913846 3.168231 11 H 2.418318 3.913851 4.167015 4.761461 4.166999 12 H 2.418255 3.168195 2.981117 4.166966 3.472253 13 H 2.418338 3.168221 3.472216 4.167005 2.981156 14 C 1.816358 2.966157 3.168308 3.168331 3.913892 15 H 2.418279 3.168406 3.472494 2.981391 4.167147 16 H 2.418268 3.168194 2.981142 3.472222 4.166974 17 H 2.418300 3.913902 4.167031 4.167145 4.761484 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093288 1.780254 0.000000 9 H 1.093287 1.780247 1.780243 0.000000 10 C 2.966149 3.913872 3.168396 3.168214 0.000000 11 H 3.168313 4.167105 2.981371 3.472237 1.093287 12 H 3.913859 4.761413 4.167128 4.166977 1.093292 13 H 3.168356 4.167072 3.472517 2.981224 1.093285 14 C 2.966140 3.168337 3.168255 3.913868 2.966109 15 H 3.168181 2.981175 3.472103 4.166990 3.913855 16 H 3.913868 4.167029 4.167075 4.761435 3.168319 17 H 3.168413 3.472587 2.981337 4.167119 3.168175 11 12 13 14 15 11 H 0.000000 12 H 1.780265 0.000000 13 H 1.780244 1.780233 0.000000 14 C 3.168284 3.168179 3.913871 0.000000 15 H 4.167013 4.166991 4.761472 1.093291 0.000000 16 H 3.472435 2.981186 4.167061 1.093285 1.780256 17 H 2.981144 3.472099 4.166994 1.093289 1.780250 16 17 16 H 0.000000 17 H 1.780238 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 -0.000013 -0.000021 0.000004 2 6 0 0.962087 0.795771 1.319207 3 1 0 0.327225 1.489601 1.876733 4 1 0 1.350735 0.038681 2.005535 5 1 0 1.800440 1.348813 0.887257 6 6 0 1.065959 -1.149240 -0.917720 7 1 0 1.455205 -1.916130 -0.242706 8 1 0 0.493972 -1.632819 -1.714124 9 1 0 1.904777 -0.606039 -1.361109 10 6 0 -0.639335 1.268189 -1.132317 11 1 0 -1.219996 0.797063 -1.929907 12 1 0 -1.282361 1.964349 -0.587187 13 1 0 0.190852 1.823712 -1.576679 14 6 0 -1.388694 -0.914701 0.730813 15 1 0 -1.012037 -1.680647 1.413998 16 1 0 -2.035400 -0.229603 1.285506 17 1 0 -1.973318 -1.396790 -0.057278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091127 3.3090737 3.3089871 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 262.6818957366 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932083 -0.134750 0.020875 0.335602 Ang= -42.48 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012984 A.U. after 6 cycles NFock= 6 Conv=0.43D-09 -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 -0.000018586 -0.000007882 0.000020413 2 6 0.000006127 0.000001630 -0.000005154 3 1 0.000003114 0.000003043 -0.000004054 4 1 0.000000522 0.000000177 -0.000007682 5 1 -0.000002722 -0.000000680 0.000006101 6 6 0.000002374 0.000002132 -0.000003351 7 1 0.000002802 0.000003043 0.000000813 8 1 -0.000002059 0.000000841 -0.000002779 9 1 0.000003999 -0.000001422 0.000004213 10 6 0.000005251 -0.000002467 -0.000004081 11 1 -0.000004910 0.000001525 -0.000000474 12 1 -0.000003648 0.000002591 0.000001194 13 1 0.000005194 -0.000006076 0.000000309 14 6 0.000005855 0.000004927 -0.000003621 15 1 0.000001491 0.000002940 -0.000005039 16 1 0.000000037 -0.000004514 -0.000004424 17 1 -0.000004842 0.000000193 0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020413 RMS 0.000005442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011373 RMS 0.000003562 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.89D-07 DEPred=-7.75D-10 R= 2.44D+02 Trust test= 2.44D+02 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00192 0.01155 0.01760 0.02436 Eigenvalues --- 0.05279 0.05989 0.06029 0.06084 0.06131 Eigenvalues --- 0.06332 0.06456 0.06815 0.07461 0.08320 Eigenvalues --- 0.11409 0.12867 0.15181 0.15453 0.15597 Eigenvalues --- 0.15880 0.16182 0.16709 0.18852 0.20653 Eigenvalues --- 0.21208 0.23264 0.24710 0.29336 0.32194 Eigenvalues --- 0.32931 0.34115 0.36481 0.37021 0.37056 Eigenvalues --- 0.37224 0.37268 0.37750 0.38003 0.38900 Eigenvalues --- 0.44610 0.49193 0.50294 0.64226 0.76342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.45622925D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.47940 0.64701 -0.07286 0.10039 -0.15395 Iteration 1 RMS(Cart)= 0.00007655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43245 0.00000 -0.00001 0.00001 -0.00001 3.43244 R2 3.43245 0.00000 0.00001 0.00002 0.00003 3.43248 R3 3.43246 0.00000 0.00000 0.00000 0.00000 3.43247 R4 3.43242 0.00001 0.00000 0.00000 0.00000 3.43242 R5 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06601 0.00001 0.00000 0.00000 0.00000 2.06601 R8 2.06601 0.00000 0.00000 0.00001 0.00001 2.06603 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00001 0.00002 2.06603 R11 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R12 2.06602 0.00000 0.00000 -0.00001 0.00000 2.06602 R13 2.06601 0.00000 0.00000 0.00001 0.00001 2.06602 R14 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R15 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R16 2.06602 0.00000 0.00000 0.00002 0.00002 2.06603 A1 1.91060 0.00001 0.00001 -0.00001 -0.00001 1.91059 A2 1.91059 0.00000 0.00000 -0.00001 0.00000 1.91059 A3 1.91068 0.00000 0.00001 0.00001 0.00002 1.91069 A4 1.91065 0.00000 -0.00002 -0.00003 -0.00005 1.91060 A5 1.91066 -0.00001 0.00000 0.00001 0.00001 1.91067 A6 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A7 1.91860 0.00000 -0.00001 0.00002 0.00001 1.91861 A8 1.91860 0.00000 0.00001 0.00000 0.00000 1.91860 A9 1.91861 0.00000 -0.00001 -0.00003 -0.00004 1.91857 A10 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A11 1.90259 0.00000 0.00001 0.00000 0.00000 1.90259 A12 1.90258 0.00000 0.00001 0.00003 0.00004 1.90262 A13 1.91857 0.00000 0.00001 0.00002 0.00003 1.91860 A14 1.91863 -0.00001 -0.00001 -0.00002 -0.00003 1.91860 A15 1.91859 0.00001 0.00000 0.00000 0.00000 1.91859 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.90260 0.00000 0.00000 -0.00002 -0.00001 1.90259 A18 1.90260 0.00000 0.00000 0.00002 0.00001 1.90261 A19 1.91862 0.00000 -0.00001 0.00003 0.00001 1.91863 A20 1.91853 0.00001 0.00004 0.00001 0.00005 1.91858 A21 1.91865 -0.00001 -0.00003 -0.00004 -0.00007 1.91857 A22 1.90262 -0.00001 -0.00001 0.00000 -0.00001 1.90261 A23 1.90260 0.00000 0.00000 -0.00001 0.00000 1.90260 A24 1.90258 0.00000 0.00001 0.00002 0.00003 1.90260 A25 1.91859 0.00001 0.00001 0.00001 0.00002 1.91861 A26 1.91858 0.00000 0.00001 -0.00005 -0.00004 1.91854 A27 1.91862 -0.00001 -0.00001 0.00002 0.00000 1.91863 A28 1.90261 0.00000 0.00000 0.00001 0.00000 1.90262 A29 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90258 A30 1.90259 0.00001 0.00000 0.00002 0.00003 1.90261 D1 3.14157 0.00000 -0.00003 0.00002 0.00000 3.14156 D2 -1.04720 0.00000 -0.00003 0.00002 -0.00001 -1.04721 D3 1.04718 0.00000 -0.00002 0.00003 0.00001 1.04719 D4 1.04720 0.00000 0.00000 0.00007 0.00007 1.04726 D5 -3.14157 0.00000 0.00000 0.00007 0.00006 -3.14151 D6 -1.04719 0.00000 0.00000 0.00008 0.00008 -1.04710 D7 -1.04719 0.00000 -0.00002 0.00004 0.00002 -1.04717 D8 1.04723 0.00000 -0.00001 0.00003 0.00002 1.04725 D9 -3.14157 0.00000 -0.00001 0.00004 0.00004 -3.14154 D10 1.04709 0.00000 0.00001 0.00013 0.00014 1.04723 D11 3.14150 0.00000 0.00001 0.00012 0.00013 -3.14155 D12 -1.04728 0.00000 0.00000 0.00013 0.00013 -1.04715 D13 3.14143 0.00000 0.00000 0.00009 0.00010 3.14152 D14 -1.04735 0.00000 0.00000 0.00009 0.00009 -1.04725 D15 1.04706 0.00000 -0.00001 0.00010 0.00009 1.04715 D16 -1.04735 0.00000 -0.00001 0.00012 0.00011 -1.04724 D17 1.04706 0.00000 -0.00001 0.00011 0.00011 1.04717 D18 3.14146 0.00000 -0.00002 0.00012 0.00010 3.14157 D19 3.14154 0.00000 -0.00007 -0.00008 -0.00015 3.14139 D20 -1.04725 0.00000 -0.00006 -0.00006 -0.00012 -1.04737 D21 1.04710 0.00000 -0.00004 -0.00006 -0.00010 1.04700 D22 1.04720 0.00000 -0.00007 -0.00004 -0.00011 1.04709 D23 -3.14159 0.00000 -0.00006 -0.00002 -0.00008 3.14151 D24 -1.04724 -0.00001 -0.00004 -0.00002 -0.00006 -1.04730 D25 -1.04723 0.00000 -0.00005 -0.00005 -0.00011 -1.04734 D26 1.04716 0.00000 -0.00005 -0.00004 -0.00008 1.04708 D27 3.14152 0.00000 -0.00003 -0.00004 -0.00006 3.14145 D28 -1.04741 0.00000 -0.00002 -0.00005 -0.00007 -1.04748 D29 1.04699 0.00000 -0.00001 -0.00006 -0.00007 1.04691 D30 3.14137 0.00000 -0.00001 -0.00005 -0.00007 3.14131 D31 1.04699 0.00000 0.00000 -0.00005 -0.00006 1.04693 D32 3.14138 0.00000 0.00000 -0.00007 -0.00006 3.14132 D33 -1.04742 0.00000 0.00000 -0.00006 -0.00005 -1.04747 D34 3.14141 0.00000 -0.00003 -0.00006 -0.00009 3.14132 D35 -1.04738 0.00000 -0.00002 -0.00008 -0.00010 -1.04748 D36 1.04701 0.00000 -0.00002 -0.00007 -0.00009 1.04691 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000267 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-1.164160D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374609 -0.072022 -0.000053 2 6 0 0.230616 -1.784594 0.000102 3 1 0 -0.129691 -2.307238 -0.890021 4 1 0 1.323868 -1.793458 0.000211 5 1 0 -0.129876 -2.307094 0.890224 6 6 0 0.230845 0.784169 1.483065 7 1 0 1.324104 0.788379 1.490700 8 1 0 -0.129342 1.816393 1.490573 9 1 0 -0.129601 0.274648 2.380708 10 6 0 -2.190991 -0.071851 -0.000086 11 1 0 -2.563555 0.956002 0.000027 12 1 0 -2.563637 -0.585650 -0.890271 13 1 0 -2.563660 -0.585838 0.889982 14 6 0 0.230988 0.784119 -1.483100 15 1 0 1.324249 0.788615 -1.490474 16 1 0 -0.129139 0.274367 -2.380735 17 1 0 -0.129445 1.816266 -1.490850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816370 0.000000 3 H 2.418309 1.093296 0.000000 4 H 2.418298 1.093288 1.780258 0.000000 5 H 2.418271 1.093287 1.780245 1.780257 0.000000 6 C 1.816392 2.966096 3.913863 3.168235 3.168199 7 H 2.418317 3.168247 4.167037 2.981180 3.472259 8 H 2.418312 3.913845 4.761466 4.167016 4.166961 9 H 2.418312 3.168204 4.166990 3.472232 2.981096 10 C 1.816382 2.966086 3.168264 3.913842 3.168148 11 H 2.418329 3.913854 4.167086 4.761468 4.166898 12 H 2.418294 3.168293 2.981268 4.167068 3.472279 13 H 2.418287 3.168103 3.472151 4.166882 2.980944 14 C 1.816356 2.966172 3.168331 3.168359 3.913883 15 H 2.418298 3.168478 3.472576 2.981483 4.167206 16 H 2.418240 3.168143 2.981093 3.472180 4.166907 17 H 2.418308 3.913921 4.167047 4.167192 4.761472 6 7 8 9 10 6 C 0.000000 7 H 1.093293 0.000000 8 H 1.093287 1.780258 0.000000 9 H 1.093296 1.780251 1.780258 0.000000 10 C 2.966108 3.913864 3.168268 3.168212 0.000000 11 H 3.168217 4.167025 2.981173 3.472177 1.093291 12 H 3.913855 4.761461 4.167016 4.167007 1.093290 13 H 3.168268 4.167018 3.472365 2.981164 1.093291 14 C 2.966165 3.168344 3.168305 3.913897 2.966141 15 H 3.168199 2.981174 3.472160 4.167000 3.913894 16 H 3.913877 4.167029 4.167117 4.761442 3.168373 17 H 3.168470 3.472606 2.981423 4.167199 3.168176 11 12 13 14 15 11 H 0.000000 12 H 1.780258 0.000000 13 H 1.780250 1.780253 0.000000 14 C 3.168386 3.168224 3.913866 0.000000 15 H 4.167088 4.167073 4.761462 1.093295 0.000000 16 H 3.472611 2.981257 4.167065 1.093292 1.780267 17 H 2.981218 3.472059 4.166997 1.093298 1.780251 16 17 16 H 0.000000 17 H 1.780266 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 -0.000042 -0.000003 0.000016 2 6 0 0.848561 0.562337 1.504293 3 1 0 0.468069 1.543010 1.802293 4 1 0 0.676507 -0.148424 2.317001 5 1 0 1.923397 0.638536 1.319367 6 6 0 0.641193 -1.629149 -0.483699 7 1 0 0.468065 -2.351056 0.318901 8 1 0 0.135181 -1.974964 -1.389040 9 1 0 1.714997 -1.564066 -0.678645 10 6 0 0.293983 1.188962 -1.341310 11 1 0 -0.213654 0.857452 -2.251085 12 1 0 -0.089449 2.172792 -1.057865 13 1 0 1.366043 1.268394 -1.540469 14 6 0 -1.783689 -0.122153 0.320692 15 1 0 -1.969245 -0.836595 1.127188 16 1 0 -2.177476 0.855002 0.612902 17 1 0 -2.302092 -0.460013 -0.580645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091168 3.3090295 3.3089975 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 262.6814262434 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962732 0.061558 0.144588 0.220117 Ang= 31.38 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827012271 A.U. after 6 cycles NFock= 6 Conv=0.68D-09 -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 -0.000006018 0.000018277 0.000034113 2 6 0.000000409 -0.000007748 -0.000016300 3 1 0.000001862 0.000004327 0.000001585 4 1 0.000002109 0.000000617 0.000002479 5 1 0.000000876 -0.000007194 0.000002556 6 6 0.000000842 -0.000012963 -0.000006257 7 1 -0.000002084 0.000002690 -0.000001935 8 1 -0.000000230 0.000002831 0.000001923 9 1 -0.000000185 -0.000002977 -0.000007130 10 6 0.000001529 0.000000245 -0.000000875 11 1 0.000000379 -0.000001258 -0.000002107 12 1 -0.000001495 -0.000000307 -0.000001170 13 1 -0.000000266 0.000002513 0.000002411 14 6 0.000002492 0.000002866 -0.000004788 15 1 -0.000001446 -0.000000600 -0.000004451 16 1 0.000002901 0.000002133 -0.000000110 17 1 -0.000001675 -0.000003450 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034113 RMS 0.000006805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016403 RMS 0.000003663 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 7.13D-07 DEPred=-1.16D-09 R=-6.13D+02 Trust test=-6.13D+02 RLast= 5.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00064 0.01344 0.02043 0.03689 Eigenvalues --- 0.04840 0.05849 0.06040 0.06087 0.06199 Eigenvalues --- 0.06401 0.06617 0.07033 0.07545 0.08840 Eigenvalues --- 0.09960 0.11851 0.14342 0.15334 0.15892 Eigenvalues --- 0.15945 0.16246 0.17490 0.18775 0.18931 Eigenvalues --- 0.20843 0.21958 0.24859 0.30116 0.31938 Eigenvalues --- 0.35546 0.35817 0.36797 0.36956 0.37183 Eigenvalues --- 0.37228 0.37478 0.37676 0.38736 0.40617 Eigenvalues --- 0.43924 0.51553 0.60734 0.79854 1.32778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.21141616D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.65792 0.23760 -0.27223 -0.00702 0.38374 Iteration 1 RMS(Cart)= 0.00006043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43244 0.00001 0.00000 0.00000 0.00001 3.43245 R2 3.43248 -0.00002 -0.00001 -0.00001 -0.00002 3.43246 R3 3.43247 0.00000 0.00000 0.00004 0.00004 3.43250 R4 3.43242 0.00001 0.00001 0.00001 0.00002 3.43244 R5 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R8 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R9 2.06601 0.00000 0.00000 0.00000 0.00001 2.06602 R10 2.06603 0.00000 0.00000 0.00000 -0.00001 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R12 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R13 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R14 2.06603 0.00000 0.00000 0.00001 0.00000 2.06603 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 2.06603 0.00000 0.00000 -0.00002 -0.00002 2.06601 A1 1.91059 0.00000 0.00001 0.00001 0.00002 1.91061 A2 1.91059 0.00000 0.00001 -0.00001 0.00000 1.91059 A3 1.91069 -0.00001 -0.00001 0.00003 0.00002 1.91071 A4 1.91060 0.00000 0.00002 0.00001 0.00003 1.91063 A5 1.91067 0.00000 -0.00001 -0.00001 -0.00002 1.91065 A6 1.91065 0.00000 -0.00001 -0.00003 -0.00004 1.91062 A7 1.91861 0.00000 0.00000 0.00000 -0.00001 1.91861 A8 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A9 1.91857 0.00001 0.00001 -0.00001 0.00000 1.91857 A10 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A11 1.90259 0.00000 0.00000 0.00001 0.00001 1.90260 A12 1.90262 0.00000 -0.00001 -0.00001 -0.00002 1.90260 A13 1.91860 0.00000 -0.00001 -0.00004 -0.00005 1.91855 A14 1.91860 0.00000 0.00001 0.00000 0.00001 1.91861 A15 1.91859 -0.00001 0.00000 0.00000 0.00000 1.91859 A16 1.90261 0.00000 0.00000 0.00001 0.00000 1.90261 A17 1.90259 0.00000 0.00001 0.00003 0.00004 1.90263 A18 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A19 1.91863 0.00000 -0.00001 0.00003 0.00002 1.91865 A20 1.91858 0.00000 -0.00001 0.00000 0.00000 1.91858 A21 1.91857 0.00000 0.00001 -0.00001 0.00000 1.91857 A22 1.90261 0.00000 0.00000 -0.00001 -0.00002 1.90260 A23 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A24 1.90260 0.00000 0.00000 -0.00001 -0.00002 1.90259 A25 1.91861 0.00000 0.00000 0.00002 0.00001 1.91863 A26 1.91854 0.00000 0.00002 0.00005 0.00007 1.91861 A27 1.91863 0.00000 -0.00001 -0.00007 -0.00008 1.91855 A28 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90258 A29 1.90258 0.00000 0.00000 0.00003 0.00003 1.90262 A30 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90261 D1 3.14156 0.00000 0.00001 -0.00003 -0.00002 3.14155 D2 -1.04721 0.00000 0.00001 -0.00001 0.00000 -1.04721 D3 1.04719 0.00000 0.00001 -0.00003 -0.00002 1.04717 D4 1.04726 0.00000 -0.00002 -0.00004 -0.00006 1.04720 D5 -3.14151 0.00000 -0.00002 -0.00003 -0.00005 -3.14156 D6 -1.04710 0.00000 -0.00003 -0.00005 -0.00007 -1.04718 D7 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04719 D8 1.04725 0.00000 0.00000 -0.00001 -0.00001 1.04724 D9 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D10 1.04723 0.00000 -0.00006 0.00007 0.00001 1.04724 D11 -3.14155 0.00000 -0.00006 0.00006 -0.00001 -3.14156 D12 -1.04715 0.00000 -0.00006 0.00006 0.00000 -1.04715 D13 3.14152 0.00000 -0.00003 0.00007 0.00004 3.14156 D14 -1.04725 0.00000 -0.00004 0.00006 0.00002 -1.04724 D15 1.04715 0.00000 -0.00004 0.00006 0.00002 1.04717 D16 -1.04724 0.00000 -0.00005 0.00004 0.00000 -1.04725 D17 1.04717 0.00000 -0.00005 0.00002 -0.00003 1.04714 D18 3.14157 0.00000 -0.00005 0.00003 -0.00002 3.14154 D19 3.14139 0.00000 0.00004 0.00006 0.00010 3.14149 D20 -1.04737 0.00000 0.00003 0.00007 0.00009 -1.04728 D21 1.04700 0.00001 0.00003 0.00004 0.00007 1.04707 D22 1.04709 0.00000 0.00001 0.00005 0.00006 1.04716 D23 3.14151 0.00000 0.00000 0.00005 0.00005 3.14157 D24 -1.04730 0.00000 0.00001 0.00003 0.00003 -1.04727 D25 -1.04734 0.00000 0.00002 0.00008 0.00010 -1.04724 D26 1.04708 0.00000 0.00001 0.00008 0.00009 1.04717 D27 3.14145 0.00000 0.00002 0.00005 0.00007 3.14152 D28 -1.04748 0.00000 0.00001 0.00004 0.00005 -1.04743 D29 1.04691 0.00000 0.00002 0.00004 0.00006 1.04698 D30 3.14131 0.00000 0.00001 0.00004 0.00005 3.14136 D31 1.04693 0.00000 0.00001 0.00006 0.00007 1.04700 D32 3.14132 0.00000 0.00002 0.00006 0.00008 3.14140 D33 -1.04747 0.00000 0.00001 0.00006 0.00007 -1.04740 D34 3.14132 0.00000 0.00002 0.00005 0.00007 3.14138 D35 -1.04748 0.00000 0.00002 0.00005 0.00008 -1.04740 D36 1.04691 0.00000 0.00002 0.00005 0.00007 1.04698 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000278 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-1.223496D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374597 -0.072036 -0.000027 2 6 0 0.230617 -1.784617 0.000119 3 1 0 -0.129723 -2.307255 -0.889987 4 1 0 1.323868 -1.793497 0.000209 5 1 0 -0.129850 -2.307108 0.890267 6 6 0 0.230866 0.784174 1.483064 7 1 0 1.324122 0.788374 1.490636 8 1 0 -0.129315 1.816403 1.490563 9 1 0 -0.129574 0.274667 2.380712 10 6 0 -2.190999 -0.071861 -0.000113 11 1 0 -2.563584 0.955990 -0.000100 12 1 0 -2.563617 -0.585731 -0.890272 13 1 0 -2.563694 -0.585794 0.889970 14 6 0 0.230981 0.784137 -1.483075 15 1 0 1.324243 0.788599 -1.490504 16 1 0 -0.129171 0.274490 -2.380758 17 1 0 -0.129447 1.816275 -1.490703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816375 0.000000 3 H 2.418304 1.093290 0.000000 4 H 2.418307 1.093287 1.780259 0.000000 5 H 2.418278 1.093296 1.780254 1.780251 0.000000 6 C 1.816381 2.966111 3.913864 3.168264 3.168209 7 H 2.418270 3.168230 4.167008 2.981179 3.472245 8 H 2.418310 3.913863 4.761468 4.167046 4.166977 9 H 2.418297 3.168219 4.166989 3.472260 2.981105 10 C 1.816402 2.966101 3.168236 3.913862 3.168192 11 H 2.418368 3.913884 4.167055 4.761508 4.166968 12 H 2.418311 3.168259 2.981189 4.167036 3.472273 13 H 2.418302 3.168151 3.472159 4.166936 2.981026 14 C 1.816367 2.966204 3.168370 3.168396 3.913917 15 H 2.418320 3.168504 3.472600 2.981517 4.167236 16 H 2.418304 3.168271 2.981242 3.472303 4.167043 17 H 2.418250 3.913901 4.167057 4.167181 4.761440 6 7 8 9 10 6 C 0.000000 7 H 1.093291 0.000000 8 H 1.093290 1.780259 0.000000 9 H 1.093292 1.780271 1.780257 0.000000 10 C 2.966149 3.913875 3.168312 3.168262 0.000000 11 H 3.168319 4.167091 2.981284 3.472301 1.093296 12 H 3.913885 4.761450 4.167067 4.167036 1.093292 13 H 3.168301 4.167043 3.472386 2.981215 1.093287 14 C 2.966139 3.168270 3.168266 3.913875 2.966125 15 H 3.168217 2.981140 3.472171 4.167016 3.913896 16 H 3.913888 4.166993 4.167088 4.761470 3.168369 17 H 3.168335 3.472438 2.981266 4.167063 3.168109 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 H 1.780259 1.780242 0.000000 14 C 3.168335 3.168238 3.913855 0.000000 15 H 4.167076 4.167076 4.761477 1.093297 0.000000 16 H 3.472512 2.981284 4.167091 1.093290 1.780245 17 H 2.981109 3.472079 4.166905 1.093287 1.780262 16 17 16 H 0.000000 17 H 1.780253 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 -0.000017 -0.000015 0.000026 2 6 0 1.331604 0.091638 1.231936 3 1 0 1.233706 1.008758 1.818955 4 1 0 1.277334 -0.768930 1.904062 5 1 0 2.303346 0.091500 0.730923 6 6 0 0.174462 -1.527258 -0.967612 7 1 0 0.114259 -2.396038 -0.306641 8 1 0 -0.623849 -1.590045 -1.711950 9 1 0 1.140357 -1.535602 -1.479729 10 6 0 0.101812 1.434610 -1.109388 11 1 0 -0.696810 1.386935 -1.854523 12 1 0 -0.002419 2.358537 -0.534251 13 1 0 1.067378 1.441316 -1.622138 14 6 0 -1.607861 0.001022 0.845028 15 1 0 -1.677287 -0.860119 1.515037 16 1 0 -1.720680 0.917576 1.430250 17 1 0 -2.415176 -0.053744 0.109828 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091016 3.3090405 3.3089462 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 262.6808151345 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978986 -0.109965 -0.155287 0.073354 Ang= -23.53 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010421 A.U. after 6 cycles NFock= 6 Conv=0.63D-09 -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 -0.000041590 -0.000000070 0.000001858 2 6 0.000011270 0.000002321 0.000007328 3 1 0.000003434 -0.000003725 -0.000002360 4 1 0.000001232 0.000001307 -0.000001583 5 1 0.000002583 0.000001130 -0.000000734 6 6 -0.000000655 0.000005399 -0.000002773 7 1 0.000000171 0.000000985 0.000003752 8 1 0.000001091 0.000000775 -0.000000418 9 1 0.000001152 0.000002143 0.000000923 10 6 0.000016185 -0.000007243 -0.000004928 11 1 0.000001839 -0.000002971 -0.000001187 12 1 0.000000511 -0.000001522 0.000000236 13 1 0.000000126 -0.000001529 0.000001378 14 6 0.000008936 -0.000003420 -0.000000777 15 1 -0.000003796 0.000001463 0.000001088 16 1 -0.000003406 0.000000821 0.000001169 17 1 0.000000916 0.000004137 -0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041590 RMS 0.000007051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018663 RMS 0.000003154 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 1.85D-06 DEPred=-1.22D-09 R=-1.51D+03 Trust test=-1.51D+03 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00077 0.00245 0.01162 0.01510 0.02876 Eigenvalues --- 0.04789 0.05883 0.06040 0.06152 0.06224 Eigenvalues --- 0.06306 0.06857 0.06923 0.07259 0.09403 Eigenvalues --- 0.10368 0.11666 0.13102 0.15638 0.15833 Eigenvalues --- 0.16391 0.16713 0.17557 0.17709 0.20561 Eigenvalues --- 0.20971 0.21764 0.24113 0.25461 0.28098 Eigenvalues --- 0.33168 0.35563 0.36129 0.36579 0.37082 Eigenvalues --- 0.37255 0.37332 0.37490 0.37603 0.40106 Eigenvalues --- 0.43138 0.48445 0.57276 0.73825 1.28212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.60145560D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32704 -0.15288 0.33368 0.18876 0.30340 Iteration 1 RMS(Cart)= 0.00006399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43245 0.00001 0.00001 0.00000 0.00001 3.43246 R2 3.43246 0.00001 -0.00001 -0.00001 -0.00002 3.43244 R3 3.43250 -0.00002 -0.00003 -0.00001 -0.00004 3.43247 R4 3.43244 0.00000 0.00000 0.00001 0.00002 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06601 0.00000 0.00001 0.00000 0.00001 2.06602 R7 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R8 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R11 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R12 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 0.00000 -0.00001 0.00000 -0.00001 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 2.06601 0.00000 0.00000 -0.00001 0.00000 2.06601 A1 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A2 1.91059 0.00000 0.00001 0.00001 0.00002 1.91061 A3 1.91071 0.00000 -0.00004 0.00001 -0.00003 1.91068 A4 1.91063 0.00000 0.00002 0.00002 0.00005 1.91067 A5 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91062 A6 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A7 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91861 A8 1.91861 0.00000 -0.00001 0.00001 0.00000 1.91862 A9 1.91857 0.00000 0.00004 -0.00001 0.00003 1.91860 A10 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 A11 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A12 1.90260 0.00000 -0.00001 -0.00001 -0.00002 1.90258 A13 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A14 1.91861 0.00000 0.00002 0.00001 0.00003 1.91864 A15 1.91859 0.00000 0.00000 0.00001 0.00000 1.91859 A16 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90260 A17 1.90263 0.00000 -0.00001 0.00001 -0.00001 1.90262 A18 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A19 1.91865 0.00000 -0.00004 0.00001 -0.00003 1.91862 A20 1.91858 0.00000 -0.00002 0.00001 -0.00001 1.91857 A21 1.91857 0.00000 0.00005 0.00000 0.00005 1.91862 A22 1.90260 0.00000 0.00002 -0.00002 0.00000 1.90260 A23 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A24 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90258 A25 1.91863 0.00000 -0.00002 0.00002 -0.00001 1.91862 A26 1.91861 0.00000 -0.00001 0.00004 0.00003 1.91865 A27 1.91855 0.00001 0.00004 -0.00004 0.00000 1.91855 A28 1.90258 0.00000 0.00002 -0.00001 0.00001 1.90259 A29 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A30 1.90261 0.00000 -0.00002 -0.00001 -0.00003 1.90258 D1 3.14155 0.00000 0.00002 0.00004 0.00007 -3.14157 D2 -1.04721 0.00000 0.00001 0.00005 0.00006 -1.04715 D3 1.04717 0.00000 0.00001 0.00004 0.00006 1.04723 D4 1.04720 0.00000 -0.00001 0.00001 -0.00001 1.04719 D5 -3.14156 0.00000 -0.00003 0.00001 -0.00001 -3.14157 D6 -1.04718 0.00000 -0.00002 0.00001 -0.00001 -1.04719 D7 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 D8 1.04724 0.00000 -0.00001 0.00002 0.00001 1.04725 D9 -3.14157 0.00000 -0.00001 0.00002 0.00001 -3.14156 D10 1.04724 0.00000 -0.00016 0.00000 -0.00017 1.04707 D11 -3.14156 0.00000 -0.00015 -0.00002 -0.00017 3.14146 D12 -1.04715 0.00000 -0.00015 -0.00001 -0.00016 -1.04731 D13 3.14156 0.00000 -0.00013 0.00002 -0.00011 3.14145 D14 -1.04724 0.00000 -0.00012 0.00001 -0.00011 -1.04734 D15 1.04717 0.00000 -0.00012 0.00002 -0.00010 1.04707 D16 -1.04725 0.00000 -0.00012 0.00000 -0.00012 -1.04737 D17 1.04714 0.00000 -0.00011 -0.00001 -0.00012 1.04702 D18 3.14154 0.00000 -0.00011 0.00000 -0.00011 3.14143 D19 3.14149 0.00000 0.00003 0.00003 0.00006 3.14156 D20 -1.04728 0.00000 0.00002 0.00002 0.00004 -1.04724 D21 1.04707 0.00000 0.00003 0.00003 0.00006 1.04713 D22 1.04716 0.00000 0.00001 0.00001 0.00002 1.04717 D23 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D24 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D25 -1.04724 0.00000 0.00000 0.00004 0.00003 -1.04721 D26 1.04717 0.00000 -0.00002 0.00003 0.00001 1.04718 D27 3.14152 0.00000 -0.00001 0.00003 0.00002 3.14155 D28 -1.04743 0.00000 0.00001 0.00006 0.00007 -1.04735 D29 1.04698 0.00000 0.00002 0.00008 0.00010 1.04707 D30 3.14136 0.00000 0.00001 0.00007 0.00008 3.14144 D31 1.04700 0.00000 -0.00001 0.00005 0.00004 1.04704 D32 3.14140 0.00000 0.00000 0.00007 0.00007 3.14147 D33 -1.04740 0.00000 0.00000 0.00006 0.00005 -1.04735 D34 3.14138 0.00000 0.00002 0.00005 0.00007 3.14146 D35 -1.04740 0.00000 0.00002 0.00007 0.00010 -1.04730 D36 1.04698 0.00000 0.00002 0.00006 0.00008 1.04707 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000247 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-2.026174D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374628 -0.072044 0.000005 2 6 0 0.230638 -1.784611 0.000121 3 1 0 -0.129673 -2.307239 -0.890001 4 1 0 1.323893 -1.793462 0.000222 5 1 0 -0.129803 -2.307157 0.890247 6 6 0 0.230873 0.784180 1.483058 7 1 0 1.324129 0.788265 1.490666 8 1 0 -0.129184 1.816455 1.490517 9 1 0 -0.129639 0.274762 2.380723 10 6 0 -2.191011 -0.071879 -0.000119 11 1 0 -2.563573 0.955978 -0.000153 12 1 0 -2.563596 -0.585767 -0.890282 13 1 0 -2.563769 -0.585780 0.889959 14 6 0 0.230947 0.784131 -1.483053 15 1 0 1.324204 0.788540 -1.490507 16 1 0 -0.129257 0.274551 -2.380753 17 1 0 -0.129425 1.816289 -1.490649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816378 0.000000 3 H 2.418307 1.093290 0.000000 4 H 2.418316 1.093290 1.780257 0.000000 5 H 2.418305 1.093296 1.780248 1.780241 0.000000 6 C 1.816369 2.966107 3.913857 3.168238 3.168261 7 H 2.418259 3.168143 4.166924 2.981063 3.472183 8 H 2.418325 3.913876 4.761482 4.167002 4.167073 9 H 2.418286 3.168292 4.167057 3.472332 2.981245 10 C 1.816383 2.966114 3.168255 3.913872 3.168248 11 H 2.418328 3.913879 4.167048 4.761493 4.167025 12 H 2.418285 3.168247 2.981182 4.167025 3.472292 13 H 2.418322 3.168236 3.472248 4.167019 2.981162 14 C 1.816376 2.966183 3.168332 3.168379 3.913918 15 H 2.418318 3.168432 3.472493 2.981444 4.167189 16 H 2.418335 3.168317 2.981271 3.472371 4.167092 17 H 2.418259 3.913888 4.167044 4.167149 4.761457 6 7 8 9 10 6 C 0.000000 7 H 1.093290 0.000000 8 H 1.093292 1.780251 0.000000 9 H 1.093288 1.780261 1.780248 0.000000 10 C 2.966172 3.913885 3.168428 3.168252 0.000000 11 H 3.168337 4.167122 2.981404 3.472270 1.093295 12 H 3.913893 4.761437 4.167162 4.167029 1.093293 13 H 3.168372 4.167086 3.472551 2.981258 1.093289 14 C 2.966111 3.168291 3.168202 3.913853 2.966096 15 H 3.168198 2.981172 3.472096 4.167019 3.913862 16 H 3.913879 4.167027 4.167037 4.761475 3.168321 17 H 3.168280 3.472448 2.981167 4.166992 3.168122 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 H 1.780258 1.780241 0.000000 14 C 3.168259 3.168196 3.913857 0.000000 15 H 4.167014 4.167011 4.761482 1.093292 0.000000 16 H 3.472390 2.981217 4.167082 1.093290 1.780245 17 H 2.981072 3.472103 4.166925 1.093286 1.780254 16 17 16 H 0.000000 17 H 1.780235 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 0.000005 -0.000007 0.000002 2 6 0 1.332983 0.721551 1.000879 3 1 0 0.935044 1.522513 1.629678 4 1 0 1.776278 -0.046412 1.640414 5 1 0 2.108041 1.132653 0.348517 6 6 0 0.674349 -1.328411 -1.039132 7 1 0 1.114354 -2.106706 -0.409898 8 1 0 -0.122250 -1.768371 -1.645063 9 1 0 1.445987 -0.927726 -1.701933 10 6 0 -0.727218 1.285678 -1.057073 11 1 0 -1.530948 0.859178 -1.663218 12 1 0 -1.135662 2.089468 -0.438700 13 1 0 0.037373 1.699703 -1.719844 14 6 0 -1.280120 -0.678813 1.095321 15 1 0 -0.850245 -1.454029 1.735271 16 1 0 -1.691317 0.114971 1.724692 17 1 0 -2.086691 -1.115174 0.500085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091030 3.3090752 3.3089392 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 262.6811615404 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: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969863 0.000645 -0.083910 -0.228744 Ang= 28.20 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827010391 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -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 -0.000016292 -0.000009284 0.000006135 2 6 -0.000005701 0.000000616 0.000002267 3 1 -0.000002026 0.000003106 0.000000010 4 1 0.000003521 -0.000006173 -0.000003817 5 1 0.000003663 0.000000721 -0.000002690 6 6 -0.000000236 -0.000001504 -0.000003862 7 1 -0.000001773 0.000000379 0.000003539 8 1 0.000003112 0.000003264 0.000002134 9 1 0.000003255 -0.000002423 -0.000001366 10 6 0.000005004 0.000005784 -0.000007355 11 1 0.000001501 -0.000004014 -0.000002192 12 1 0.000002931 0.000002931 0.000002007 13 1 -0.000007233 0.000003955 0.000003309 14 6 0.000008091 -0.000000248 -0.000001798 15 1 -0.000003050 -0.000000264 0.000004246 16 1 0.000003686 -0.000000275 -0.000006870 17 1 0.000001548 0.000003430 0.000006302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016292 RMS 0.000004538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009194 RMS 0.000003319 Search for a local minimum. Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 2.95D-08 DEPred=-2.03D-09 R=-1.46D+01 Trust test=-1.46D+01 RLast= 4.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 1 ITU= 1 0 Eigenvalues --- -0.68111 0.00000 0.00002 0.00010 0.00122 Eigenvalues --- 0.01573 0.02688 0.03939 0.05153 0.05956 Eigenvalues --- 0.06105 0.06186 0.06321 0.06664 0.07094 Eigenvalues --- 0.07350 0.08590 0.09878 0.11873 0.13575 Eigenvalues --- 0.15502 0.15870 0.16082 0.17077 0.17609 Eigenvalues --- 0.18458 0.21561 0.23532 0.25553 0.29007 Eigenvalues --- 0.31342 0.34063 0.35386 0.36677 0.36940 Eigenvalues --- 0.37072 0.37139 0.37244 0.37903 0.38049 Eigenvalues --- 0.42699 0.49073 0.56921 0.71285 0.89278 Eigenvalue 2 is 1.56D-09 Eigenvector: D11 D10 D19 D12 D21 1 0.32112 0.29264 -0.29035 0.26346 -0.24461 D20 D17 D2 D25 D22 1 -0.22445 0.19467 -0.18317 -0.17517 -0.17043 Eigenvalue 3 is 2.03D-05 Eigenvector: D32 D33 D29 D30 D31 1 0.32744 0.31719 0.31250 0.30225 0.27954 D28 D35 D36 D34 A20 1 0.26460 0.26311 0.25286 0.21521 0.19000 Eigenvalue 4 is 9.83D-05 Eigenvector: D15 D13 D18 D2 D16 1 -0.32284 -0.28700 -0.26704 -0.24051 -0.23120 A20 D14 D12 A4 A7 1 0.21300 -0.20274 -0.19863 -0.19677 -0.18571 Use linear search instead of GDIIS. RFO step: Lambda=-6.81106972D-01 EMin=-6.81106969D-01 I= 1 Eig= -6.81D-01 Dot1= -6.38D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.38D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.75D-07. Quartic linear search produced a step of -0.97666. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02789266 RMS(Int)= 0.00036552 Iteration 2 RMS(Cart)= 0.00051327 RMS(Int)= 0.00008202 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43246 0.00000 -0.00001 -0.02842 -0.02843 3.40403 R2 3.43244 0.00000 0.00002 0.04585 0.04587 3.47831 R3 3.43247 0.00000 0.00003 -0.00218 -0.00214 3.43032 R4 3.43245 0.00000 -0.00002 -0.00864 -0.00865 3.42380 R5 2.06602 0.00000 0.00000 0.00816 0.00817 2.07418 R6 2.06602 0.00000 -0.00001 0.00809 0.00808 2.07410 R7 2.06603 0.00000 0.00000 -0.02687 -0.02687 2.03916 R8 2.06602 0.00000 0.00000 0.00092 0.00092 2.06694 R9 2.06602 0.00000 0.00000 -0.00057 -0.00057 2.06545 R10 2.06601 0.00000 0.00001 0.00730 0.00731 2.07332 R11 2.06603 -0.00001 0.00000 -0.01064 -0.01064 2.05539 R12 2.06602 0.00000 0.00000 -0.01475 -0.01475 2.05127 R13 2.06602 0.00000 0.00000 0.01160 0.01160 2.07762 R14 2.06602 0.00000 0.00001 -0.00716 -0.00715 2.05887 R15 2.06602 0.00001 0.00000 0.01749 0.01749 2.08351 R16 2.06601 0.00000 0.00000 0.01486 0.01486 2.08087 A1 1.91061 0.00000 0.00000 -0.00068 -0.00057 1.91005 A2 1.91061 0.00000 -0.00002 -0.00644 -0.00660 1.90401 A3 1.91068 0.00000 0.00003 0.01846 0.01842 1.92910 A4 1.91067 0.00000 -0.00004 0.00946 0.00946 1.92013 A5 1.91062 -0.00001 0.00002 -0.03102 -0.03094 1.87968 A6 1.91060 0.00000 0.00002 0.01021 0.01023 1.92082 A7 1.91861 -0.00001 0.00000 -0.01339 -0.01339 1.90522 A8 1.91862 0.00001 0.00000 0.02584 0.02590 1.94452 A9 1.91860 0.00000 -0.00003 -0.01084 -0.01089 1.90771 A10 1.90261 0.00000 0.00001 -0.00851 -0.00842 1.89419 A11 1.90259 0.00000 0.00001 0.01017 0.01008 1.91267 A12 1.90258 0.00000 0.00002 -0.00329 -0.00323 1.89934 A13 1.91855 0.00000 0.00000 0.00549 0.00547 1.92402 A14 1.91864 0.00000 -0.00003 0.00461 0.00451 1.92315 A15 1.91859 0.00000 0.00000 0.02040 0.02032 1.93891 A16 1.90260 0.00000 0.00001 -0.00742 -0.00741 1.89519 A17 1.90262 0.00000 0.00001 -0.01853 -0.01856 1.88406 A18 1.90260 0.00000 0.00001 -0.00506 -0.00517 1.89743 A19 1.91862 0.00000 0.00003 0.01405 0.01404 1.93266 A20 1.91857 0.00000 0.00001 -0.00996 -0.00990 1.90866 A21 1.91862 0.00001 -0.00004 0.01434 0.01426 1.93288 A22 1.90260 0.00000 0.00000 -0.00199 -0.00195 1.90065 A23 1.90261 0.00000 0.00000 -0.01444 -0.01455 1.88806 A24 1.90258 0.00000 0.00000 -0.00231 -0.00227 1.90032 A25 1.91862 0.00000 0.00001 -0.02051 -0.02064 1.89798 A26 1.91865 0.00001 -0.00003 0.01748 0.01753 1.93618 A27 1.91855 -0.00001 0.00000 -0.01643 -0.01658 1.90197 A28 1.90259 0.00000 -0.00001 0.00996 0.01005 1.91264 A29 1.90261 0.00000 0.00001 0.00217 0.00179 1.90440 A30 1.90258 0.00000 0.00003 0.00766 0.00776 1.91034 D1 -3.14157 0.00000 -0.00006 -0.00209 -0.00208 3.13953 D2 -1.04715 0.00000 -0.00006 -0.00478 -0.00484 -1.05199 D3 1.04723 0.00000 -0.00006 0.00057 0.00049 1.04772 D4 1.04719 0.00000 0.00001 -0.00931 -0.00927 1.03793 D5 -3.14157 0.00000 0.00001 -0.01201 -0.01202 3.12959 D6 -1.04719 0.00000 0.00001 -0.00666 -0.00669 -1.05388 D7 -1.04717 0.00000 -0.00002 -0.02918 -0.02916 -1.07633 D8 1.04725 -0.00001 -0.00001 -0.03188 -0.03191 1.01534 D9 -3.14156 0.00000 -0.00001 -0.02653 -0.02658 3.11505 D10 1.04707 0.00000 0.00016 -0.00262 -0.00238 1.04469 D11 3.14146 0.00000 0.00016 -0.00544 -0.00524 3.13622 D12 -1.04731 0.00000 0.00016 0.00401 0.00426 -1.04305 D13 3.14145 0.00000 0.00011 -0.00513 -0.00503 3.13643 D14 -1.04734 0.00000 0.00010 -0.00796 -0.00789 -1.05523 D15 1.04707 0.00000 0.00010 0.00150 0.00161 1.04868 D16 -1.04737 0.00000 0.00012 -0.00583 -0.00576 -1.05313 D17 1.04702 0.00000 0.00011 -0.00865 -0.00863 1.03840 D18 3.14143 0.00000 0.00011 0.00081 0.00088 -3.14087 D19 3.14156 0.00000 -0.00006 -0.00825 -0.00823 3.13332 D20 -1.04724 0.00000 -0.00004 -0.00814 -0.00814 -1.05538 D21 1.04713 0.00000 -0.00005 -0.00824 -0.00829 1.03884 D22 1.04717 0.00000 -0.00002 -0.00927 -0.00925 1.03793 D23 3.14156 0.00000 0.00001 -0.00916 -0.00915 3.13241 D24 -1.04726 0.00000 -0.00001 -0.00926 -0.00931 -1.05656 D25 -1.04721 0.00000 -0.00003 0.01667 0.01664 -1.03057 D26 1.04718 0.00000 -0.00001 0.01678 0.01674 1.06392 D27 3.14155 0.00000 -0.00002 0.01668 0.01658 -3.12506 D28 -1.04735 0.00000 -0.00007 -0.00441 -0.00423 -1.05158 D29 1.04707 0.00000 -0.00009 0.00599 0.00601 1.05308 D30 3.14144 0.00000 -0.00008 0.01611 0.01602 -3.12573 D31 1.04704 0.00000 -0.00004 -0.01293 -0.01288 1.03417 D32 3.14147 0.00000 -0.00006 -0.00253 -0.00264 3.13882 D33 -1.04735 0.00000 -0.00005 0.00759 0.00737 -1.03998 D34 3.14146 0.00000 -0.00007 -0.01408 -0.01410 3.12736 D35 -1.04730 0.00000 -0.00009 -0.00368 -0.00386 -1.05117 D36 1.04707 0.00000 -0.00008 0.00643 0.00615 1.05321 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.081702 0.000060 NO RMS Displacement 0.028160 0.000040 NO Predicted change in Energy=-5.319211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.381080 -0.086201 -0.013153 2 6 0 0.215240 -1.785897 0.002301 3 1 0 -0.163668 -2.308709 -0.885306 4 1 0 1.311997 -1.825896 -0.011011 5 1 0 -0.140435 -2.280627 0.892887 6 6 0 0.247234 0.796921 1.474557 7 1 0 1.341000 0.799106 1.479451 8 1 0 -0.103212 1.832204 1.474693 9 1 0 -0.094029 0.309632 2.396425 10 6 0 -2.196313 -0.093802 -0.010711 11 1 0 -2.585624 0.921803 -0.011489 12 1 0 -2.555165 -0.608578 -0.896437 13 1 0 -2.582406 -0.608442 0.880816 14 6 0 0.234598 0.789880 -1.474668 15 1 0 1.323751 0.794292 -1.447272 16 1 0 -0.109844 0.301222 -2.401047 17 1 0 -0.130919 1.828304 -1.450038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801334 0.000000 3 H 2.397386 1.097611 0.000000 4 H 2.427561 1.097566 1.781877 0.000000 5 H 2.386278 1.079076 1.778566 1.770132 0.000000 6 C 1.840642 2.973131 3.922082 3.196842 3.155935 7 H 2.444831 3.183010 4.185047 3.018767 3.467487 8 H 2.443599 3.919184 4.766593 4.194261 4.153946 9 H 2.458688 3.196673 4.198847 3.511856 2.995367 10 C 1.815250 2.946004 3.130874 3.912593 3.134537 11 H 2.424064 3.895724 4.131057 4.768783 4.129455 12 H 2.404104 3.141490 2.934251 4.149793 3.439237 13 H 2.432642 3.159907 3.443891 4.176592 2.959657 14 C 1.811796 2.969249 3.179185 3.185179 3.895379 15 H 2.395499 3.160290 3.486664 2.988037 4.132227 16 H 2.434277 3.199660 3.018626 3.501218 4.185317 17 H 2.406772 3.910443 4.175508 4.184015 4.729979 6 7 8 9 10 6 C 0.000000 7 H 1.093779 0.000000 8 H 1.092989 1.775687 0.000000 9 H 1.097156 1.771930 1.779860 0.000000 10 C 2.995051 3.940869 3.208893 3.221282 0.000000 11 H 3.201408 4.201944 3.033139 3.518643 1.087666 12 H 3.930710 4.775618 4.194252 4.212273 1.085486 13 H 3.214721 4.211018 3.529283 3.054823 1.099428 14 C 2.949261 3.154526 3.146313 3.914588 2.972102 15 H 3.113837 2.926778 3.413409 4.125409 3.904262 16 H 3.923459 4.172661 4.167170 4.797505 3.197359 17 H 3.124101 3.436234 2.924864 4.135578 3.167334 11 12 13 14 15 11 H 0.000000 12 H 1.768085 0.000000 13 H 1.771403 1.777462 0.000000 14 C 3.179928 3.173770 3.929264 0.000000 15 H 4.166646 4.161424 4.758751 1.089507 0.000000 16 H 3.496368 3.011841 4.208524 1.102544 1.791088 17 H 2.986091 3.481643 4.168980 1.101151 1.784728 16 17 16 H 0.000000 17 H 1.799123 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 0.011879 0.001736 0.007005 2 6 0 0.752053 -1.277235 1.037140 3 1 0 1.575073 -0.840815 1.617592 4 1 0 0.020010 -1.702771 1.735484 5 1 0 1.132332 -2.066727 0.407462 6 6 0 -1.367533 -0.723004 -0.972758 7 1 0 -2.130415 -1.134120 -0.305413 8 1 0 -1.829438 0.044611 -1.598886 9 1 0 -1.009510 -1.535028 -1.617885 10 6 0 1.278257 0.674253 -1.106163 11 1 0 0.856985 1.444936 -1.747719 12 1 0 2.081430 1.106808 -0.517869 13 1 0 1.693030 -0.116760 -1.747258 14 6 0 -0.678165 1.324862 1.034517 15 1 0 -1.444513 0.901218 1.682793 16 1 0 0.106508 1.796311 1.649031 17 1 0 -1.137348 2.083039 0.381178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3495446 3.2892608 3.2749528 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 262.5240194672 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.655985 -0.035678 -0.093065 0.748164 Ang= -98.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708162 0.023706 0.010567 0.705573 Ang= 89.83 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826025265 A.U. after 11 cycles NFock= 11 Conv=0.44D-09 -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 0.002604960 0.010232051 0.010856300 2 6 0.006089527 -0.002137260 -0.010678771 3 1 0.000776886 -0.000068577 0.002722817 4 1 -0.002782400 0.001667634 0.000051737 5 1 -0.003390175 -0.005593643 0.007316746 6 6 -0.002423671 -0.004091298 -0.001128256 7 1 -0.000133318 -0.000554795 -0.001949919 8 1 -0.000801497 -0.000105450 -0.000919618 9 1 -0.000862117 0.000020565 -0.003263706 10 6 -0.000270027 -0.002345369 0.007019727 11 1 -0.000076185 0.003998748 -0.000511029 12 1 -0.002103413 -0.002645247 -0.004338692 13 1 0.002738922 0.001002588 -0.002966240 14 6 -0.005814405 0.001898383 -0.004510178 15 1 0.002524159 0.000469458 -0.001462409 16 1 0.002002433 0.002889273 0.005158574 17 1 0.001920321 -0.004637062 -0.001397085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856300 RMS 0.003940865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009720446 RMS 0.002332197 Search for a local minimum. Step number 23 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 19 ITU= 0 -1 -1 -1 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99967. Iteration 1 RMS(Cart)= 0.02828024 RMS(Int)= 0.00037221 Iteration 2 RMS(Cart)= 0.00045354 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40403 0.00601 0.02841 0.00000 0.02841 3.43244 R2 3.47831 -0.00958 -0.04584 0.00000 -0.04584 3.43247 R3 3.43032 -0.00029 0.00214 0.00000 0.00214 3.43246 R4 3.42380 0.00230 0.00862 0.00000 0.00862 3.43242 R5 2.07418 -0.00244 -0.00816 0.00000 -0.00816 2.06602 R6 2.07410 -0.00284 -0.00808 0.00000 -0.00808 2.06602 R7 2.03916 0.00972 0.02684 0.00000 0.02684 2.06600 R8 2.06694 -0.00014 -0.00093 0.00000 -0.00093 2.06601 R9 2.06545 0.00016 0.00056 0.00000 0.00056 2.06601 R10 2.07332 -0.00248 -0.00731 0.00000 -0.00731 2.06602 R11 2.05539 0.00376 0.01062 0.00000 0.01062 2.06601 R12 2.05127 0.00549 0.01475 0.00000 0.01475 2.06602 R13 2.07762 -0.00384 -0.01160 0.00000 -0.01160 2.06601 R14 2.05887 0.00249 0.00715 0.00000 0.00715 2.06602 R15 2.08351 -0.00624 -0.01749 0.00000 -0.01749 2.06602 R16 2.08087 -0.00504 -0.01485 0.00000 -0.01485 2.06602 A1 1.91005 0.00001 0.00055 0.00000 0.00055 1.91060 A2 1.90401 0.00062 0.00659 0.00000 0.00659 1.91059 A3 1.92910 -0.00079 -0.01842 0.00000 -0.01842 1.91068 A4 1.92013 -0.00078 -0.00948 0.00000 -0.00948 1.91065 A5 1.87968 0.00132 0.03097 0.00000 0.03097 1.91065 A6 1.92082 -0.00039 -0.01020 0.00000 -0.01020 1.91063 A7 1.90522 0.00191 0.01337 0.00000 0.01337 1.91859 A8 1.94452 -0.00279 -0.02591 0.00000 -0.02591 1.91861 A9 1.90771 0.00161 0.01090 0.00000 0.01090 1.91861 A10 1.89419 0.00040 0.00842 0.00000 0.00842 1.90262 A11 1.91267 -0.00166 -0.01008 0.00000 -0.01008 1.90259 A12 1.89934 0.00049 0.00323 0.00000 0.00323 1.90258 A13 1.92402 -0.00197 -0.00545 0.00000 -0.00545 1.91857 A14 1.92315 -0.00090 -0.00452 0.00000 -0.00452 1.91863 A15 1.93891 -0.00244 -0.02031 0.00000 -0.02031 1.91859 A16 1.89519 0.00151 0.00742 0.00000 0.00742 1.90261 A17 1.88406 0.00250 0.01853 0.00000 0.01853 1.90260 A18 1.89743 0.00150 0.00517 0.00000 0.00517 1.90259 A19 1.93266 -0.00164 -0.01404 0.00000 -0.01404 1.91862 A20 1.90866 0.00103 0.00987 0.00000 0.00987 1.91853 A21 1.93288 -0.00194 -0.01423 0.00000 -0.01423 1.91865 A22 1.90065 0.00039 0.00198 0.00000 0.00198 1.90262 A23 1.88806 0.00183 0.01454 0.00000 0.01454 1.90260 A24 1.90032 0.00038 0.00226 0.00000 0.00226 1.90258 A25 1.89798 0.00210 0.02060 0.00000 0.02060 1.91859 A26 1.93618 -0.00061 -0.01759 0.00000 -0.01759 1.91859 A27 1.90197 0.00157 0.01664 0.00000 0.01664 1.91862 A28 1.91264 -0.00099 -0.01003 0.00000 -0.01003 1.90262 A29 1.90440 -0.00119 -0.00180 0.00000 -0.00180 1.90260 A30 1.91034 -0.00086 -0.00775 0.00000 -0.00775 1.90259 D1 3.13953 -0.00052 0.00204 0.00000 0.00204 3.14157 D2 -1.05199 -0.00053 0.00479 0.00000 0.00479 -1.04720 D3 1.04772 -0.00063 -0.00054 0.00000 -0.00054 1.04718 D4 1.03793 0.00005 0.00927 0.00000 0.00927 1.04719 D5 3.12959 0.00004 0.01202 0.00000 0.01202 -3.14157 D6 -1.05388 -0.00006 0.00669 0.00000 0.00669 -1.04719 D7 -1.07633 0.00063 0.02913 0.00000 0.02913 -1.04720 D8 1.01534 0.00063 0.03188 0.00000 0.03188 1.04722 D9 3.11505 0.00053 0.02656 0.00000 0.02656 -3.14158 D10 1.04469 -0.00007 0.00240 0.00000 0.00240 1.04709 D11 3.13622 -0.00002 0.00528 0.00000 0.00528 3.14150 D12 -1.04305 -0.00034 -0.00423 0.00000 -0.00423 -1.04728 D13 3.13643 0.00022 0.00500 0.00000 0.00500 3.14142 D14 -1.05523 0.00027 0.00789 0.00000 0.00789 -1.04735 D15 1.04868 -0.00005 -0.00163 0.00000 -0.00163 1.04706 D16 -1.05313 0.00009 0.00578 0.00000 0.00578 -1.04735 D17 1.03840 0.00014 0.00866 0.00000 0.00866 1.04706 D18 -3.14087 -0.00018 -0.00085 0.00000 -0.00085 3.14146 D19 3.13332 0.00019 0.00821 0.00000 0.00821 3.14154 D20 -1.05538 0.00031 0.00812 0.00000 0.00812 -1.04726 D21 1.03884 0.00023 0.00826 0.00000 0.00826 1.04710 D22 1.03793 0.00027 0.00927 0.00000 0.00927 1.04720 D23 3.13241 0.00039 0.00918 0.00000 0.00918 3.14159 D24 -1.05656 0.00031 0.00932 0.00000 0.00932 -1.04724 D25 -1.03057 -0.00063 -0.01666 0.00000 -0.01666 -1.04722 D26 1.06392 -0.00051 -0.01675 0.00000 -0.01675 1.04717 D27 -3.12506 -0.00059 -0.01660 0.00000 -0.01660 3.14152 D28 -1.05158 0.00019 0.00417 0.00000 0.00417 -1.04741 D29 1.05308 -0.00006 -0.00609 0.00000 -0.00609 1.04699 D30 -3.12573 -0.00049 -0.01608 0.00000 -0.01608 3.14138 D31 1.03417 0.00056 0.01282 0.00000 0.01282 1.04698 D32 3.13882 0.00030 0.00256 0.00000 0.00256 3.14138 D33 -1.03998 -0.00013 -0.00744 0.00000 -0.00744 -1.04742 D34 3.12736 0.00018 0.01405 0.00000 0.01405 3.14140 D35 -1.05117 -0.00007 0.00379 0.00000 0.00379 -1.04738 D36 1.05321 -0.00050 -0.00621 0.00000 -0.00621 1.04701 Item Value Threshold Converged? Maximum Force 0.009720 0.000015 NO RMS Force 0.002332 0.000010 NO Maximum Displacement 0.081607 0.000060 NO RMS Displacement 0.028168 0.000040 NO Predicted change in Energy=-4.018687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374624 -0.072022 -0.000019 2 6 0 0.230623 -1.784585 0.000107 3 1 0 -0.129719 -2.307213 -0.890007 4 1 0 1.323877 -1.793439 0.000177 5 1 0 -0.129792 -2.307120 0.890231 6 6 0 0.230871 0.784176 1.483068 7 1 0 1.324123 0.788266 1.490701 8 1 0 -0.129203 1.816440 1.490554 9 1 0 -0.129636 0.274731 2.380721 10 6 0 -2.191005 -0.071874 -0.000101 11 1 0 -2.563574 0.955971 -0.000118 12 1 0 -2.563565 -0.585770 -0.890266 13 1 0 -2.563770 -0.585784 0.889966 14 6 0 0.230953 0.784129 -1.483067 15 1 0 1.324209 0.788559 -1.490456 16 1 0 -0.129215 0.274460 -2.380727 17 1 0 -0.129430 1.816288 -1.490765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418292 1.093292 0.000000 4 H 2.418302 1.093290 1.780262 0.000000 5 H 2.418295 1.093281 1.780237 1.780230 0.000000 6 C 1.816383 2.966093 3.913846 3.168238 3.168225 7 H 2.418281 3.168150 4.166943 2.981084 3.472153 8 H 2.418332 3.913858 4.761468 4.167001 4.167030 9 H 2.418300 3.168263 4.167024 3.472321 2.981193 10 C 1.816381 2.966085 3.168213 3.913845 3.168220 11 H 2.418319 3.913845 4.167003 4.761463 4.166987 12 H 2.418251 3.168186 2.981102 4.166960 3.472242 13 H 2.418343 3.168218 3.472207 4.167008 2.981148 14 C 1.816356 2.966158 3.168312 3.168336 3.913886 15 H 2.418272 3.168403 3.472499 2.981393 4.167136 16 H 2.418273 3.168204 2.981154 3.472231 4.166980 17 H 2.418297 3.913901 4.167034 4.167150 4.761474 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093288 1.780252 0.000000 9 H 1.093288 1.780244 1.780243 0.000000 10 C 2.966159 3.913881 3.168409 3.168232 0.000000 11 H 3.168324 4.167116 2.981388 3.472252 1.093285 12 H 3.913864 4.761417 4.167137 4.166992 1.093290 13 H 3.168371 4.167086 3.472535 2.981248 1.093287 14 C 2.966135 3.168333 3.168248 3.913868 2.966111 15 H 3.168163 2.981157 3.472084 4.166977 3.913852 16 H 3.913871 4.167031 4.167076 4.761448 3.168328 17 H 3.168399 3.472576 2.981319 4.167109 3.168175 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 H 1.780241 1.780232 0.000000 14 C 3.168288 3.168181 3.913876 0.000000 15 H 4.167013 4.166989 4.761472 1.093290 0.000000 16 H 3.472443 2.981196 4.167074 1.093288 1.780260 17 H 2.981146 3.472103 4.166994 1.093292 1.780251 16 17 16 H 0.000000 17 H 1.780244 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 0.000012 0.000019 0.000007 2 6 0 -0.851082 -0.936404 1.303060 3 1 0 -0.131112 -1.548501 1.852850 4 1 0 -1.338176 -0.248125 1.998973 5 1 0 -1.607773 -1.588926 0.859329 6 6 0 -1.206812 1.011865 -0.904973 7 1 0 -1.695772 1.709958 -0.220238 8 1 0 -0.702180 1.579149 -1.691620 9 1 0 -1.965251 0.369213 -1.359998 10 6 0 0.804305 -1.154756 -1.148404 11 1 0 1.319188 -0.598656 -1.936390 12 1 0 1.532699 -1.767882 -0.611003 13 1 0 0.056065 -1.808474 -1.604548 14 6 0 1.253573 1.079278 0.750297 15 1 0 0.777189 1.777977 1.443233 16 1 0 1.984138 0.477460 1.297443 17 1 0 1.770901 1.646628 -0.028017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091068 3.3090859 3.3089761 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 262.6818381405 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\pch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.066403 -0.001627 -0.007595 0.997763 Ang=-172.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.790815 0.088476 -0.033184 0.604717 Ang= 75.48 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011261 A.U. after 8 cycles NFock= 8 Conv=0.19D-09 -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 -0.000036986 0.000009935 -0.000006026 2 6 0.000003904 -0.000004890 -0.000008255 3 1 -0.000000349 -0.000004566 0.000004609 4 1 0.000002422 0.000001347 0.000002115 5 1 -0.000001546 -0.000002253 0.000005411 6 6 0.000004709 -0.000003158 0.000001347 7 1 0.000004424 -0.000003413 0.000000597 8 1 -0.000001045 0.000001522 0.000002274 9 1 -0.000004363 -0.000002372 0.000001704 10 6 0.000014127 -0.000000648 -0.000005289 11 1 -0.000000502 0.000001647 -0.000001298 12 1 -0.000005078 0.000001601 -0.000001321 13 1 0.000005824 0.000003328 0.000007466 14 6 0.000004142 -0.000002396 0.000002585 15 1 0.000001210 -0.000001626 0.000001797 16 1 0.000000737 0.000003916 -0.000004405 17 1 0.000008370 0.000002026 -0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036986 RMS 0.000006750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014371 RMS 0.000004712 Search for a local minimum. Step number 24 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 19 ITU= 0 0 -1 -1 -1 0 1 0 -1 1 -1 0 0 -1 0 -1 0 -1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43244 0.00001 0.00001 0.00000 0.00001 3.43245 R2 3.43247 0.00000 -0.00001 0.00000 -0.00001 3.43245 R3 3.43246 -0.00001 0.00000 0.00000 0.00000 3.43246 R4 3.43242 0.00001 0.00000 0.00000 0.00000 3.43242 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06600 0.00001 0.00001 0.00000 0.00001 2.06601 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 -0.00001 0.00000 -0.00001 2.06601 R16 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 A1 1.91060 -0.00001 0.00000 0.00000 0.00000 1.91060 A2 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A3 1.91068 0.00000 -0.00001 0.00000 -0.00001 1.91068 A4 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A5 1.91065 0.00000 0.00001 0.00000 0.00001 1.91066 A6 1.91063 0.00001 0.00000 0.00000 0.00000 1.91062 A7 1.91859 0.00001 0.00000 0.00000 0.00000 1.91860 A8 1.91861 -0.00001 -0.00001 0.00000 -0.00001 1.91860 A9 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A10 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A11 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A12 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A13 1.91857 0.00000 0.00000 0.00000 0.00000 1.91857 A14 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A15 1.91859 0.00000 -0.00001 0.00000 -0.00001 1.91859 A16 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A17 1.90260 0.00000 0.00001 0.00000 0.00001 1.90260 A18 1.90259 0.00000 0.00000 0.00000 0.00000 1.90260 A19 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A20 1.91853 0.00001 0.00000 0.00000 0.00000 1.91853 A21 1.91865 -0.00001 0.00000 0.00000 0.00000 1.91865 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A23 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A24 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A25 1.91859 -0.00001 0.00001 0.00000 0.00001 1.91859 A26 1.91859 0.00001 -0.00001 0.00000 -0.00001 1.91858 A27 1.91862 0.00001 0.00001 0.00000 0.00001 1.91862 A28 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A29 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A30 1.90259 -0.00001 0.00000 0.00000 0.00000 1.90259 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D4 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14157 0.00001 0.00000 0.00000 0.00000 -3.14157 D6 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D7 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D8 1.04722 0.00000 0.00001 0.00000 0.00001 1.04723 D9 -3.14158 -0.00001 0.00001 0.00000 0.00001 -3.14157 D10 1.04709 0.00000 0.00000 0.00000 0.00000 1.04709 D11 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D12 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04728 D13 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D14 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D15 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D16 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D17 1.04706 0.00001 0.00000 0.00000 0.00000 1.04706 D18 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D19 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D20 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 D21 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00001 0.00000 0.00000 0.00000 -3.14159 D24 -1.04724 0.00001 0.00000 0.00000 0.00000 -1.04724 D25 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D26 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D27 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14152 D28 -1.04741 0.00001 0.00000 0.00000 0.00000 -1.04741 D29 1.04699 0.00001 0.00000 0.00000 0.00000 1.04699 D30 3.14138 0.00001 -0.00001 0.00000 -0.00001 3.14137 D31 1.04698 0.00000 0.00000 0.00000 0.00000 1.04699 D32 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D33 -1.04742 0.00000 0.00000 0.00000 0.00000 -1.04742 D34 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D35 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04738 D36 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.723206D-06 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) 109.4692 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4689 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.474 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4723 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4721 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9274 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9283 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9282 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0119 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0103 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0098 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9259 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9296 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9273 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0116 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0108 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0106 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.929 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9237 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9306 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0123 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0107 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0096 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9269 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9271 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9286 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0119 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0109 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9985 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9991 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9998 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -179.9988 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -59.9995 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.0013 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.9994 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9938 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9947 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0047 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.9904 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0087 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9919 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0089 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.992 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9926 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.9967 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0033 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.9943 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -180.0001 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0024 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0015 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9984 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9961 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0122 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 59.9882 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 179.9878 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.9876 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 179.988 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.0125 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9892 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0104 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.374624 -0.072022 -0.000019 2 6 0 0.230623 -1.784585 0.000107 3 1 0 -0.129719 -2.307213 -0.890007 4 1 0 1.323877 -1.793439 0.000177 5 1 0 -0.129792 -2.307120 0.890231 6 6 0 0.230871 0.784176 1.483068 7 1 0 1.324123 0.788266 1.490701 8 1 0 -0.129203 1.816440 1.490554 9 1 0 -0.129636 0.274731 2.380721 10 6 0 -2.191005 -0.071874 -0.000101 11 1 0 -2.563574 0.955971 -0.000118 12 1 0 -2.563565 -0.585770 -0.890266 13 1 0 -2.563770 -0.585784 0.889966 14 6 0 0.230953 0.784129 -1.483067 15 1 0 1.324209 0.788559 -1.490456 16 1 0 -0.129215 0.274460 -2.380727 17 1 0 -0.129430 1.816288 -1.490765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418292 1.093292 0.000000 4 H 2.418302 1.093290 1.780262 0.000000 5 H 2.418295 1.093281 1.780237 1.780230 0.000000 6 C 1.816383 2.966093 3.913846 3.168238 3.168225 7 H 2.418281 3.168150 4.166943 2.981084 3.472153 8 H 2.418332 3.913858 4.761468 4.167001 4.167030 9 H 2.418300 3.168263 4.167024 3.472321 2.981193 10 C 1.816381 2.966085 3.168213 3.913845 3.168220 11 H 2.418319 3.913845 4.167003 4.761463 4.166987 12 H 2.418251 3.168186 2.981102 4.166960 3.472242 13 H 2.418343 3.168218 3.472207 4.167008 2.981148 14 C 1.816356 2.966158 3.168312 3.168336 3.913886 15 H 2.418272 3.168403 3.472499 2.981393 4.167136 16 H 2.418273 3.168204 2.981154 3.472231 4.166980 17 H 2.418297 3.913901 4.167034 4.167150 4.761474 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093288 1.780252 0.000000 9 H 1.093288 1.780244 1.780243 0.000000 10 C 2.966159 3.913881 3.168409 3.168232 0.000000 11 H 3.168324 4.167116 2.981388 3.472252 1.093285 12 H 3.913864 4.761417 4.167137 4.166992 1.093290 13 H 3.168371 4.167086 3.472535 2.981248 1.093287 14 C 2.966135 3.168333 3.168248 3.913868 2.966111 15 H 3.168163 2.981157 3.472084 4.166977 3.913852 16 H 3.913871 4.167031 4.167076 4.761448 3.168328 17 H 3.168399 3.472576 2.981319 4.167109 3.168175 11 12 13 14 15 11 H 0.000000 12 H 1.780261 0.000000 13 H 1.780241 1.780232 0.000000 14 C 3.168288 3.168181 3.913876 0.000000 15 H 4.167013 4.166989 4.761472 1.093290 0.000000 16 H 3.472443 2.981196 4.167074 1.093288 1.780260 17 H 2.981146 3.472103 4.166994 1.093292 1.780251 16 17 16 H 0.000000 17 H 1.780244 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 0.000012 0.000019 0.000007 2 6 0 -0.851082 -0.936404 1.303060 3 1 0 -0.131112 -1.548501 1.852850 4 1 0 -1.338176 -0.248125 1.998973 5 1 0 -1.607773 -1.588926 0.859329 6 6 0 -1.206812 1.011865 -0.904973 7 1 0 -1.695772 1.709958 -0.220238 8 1 0 -0.702180 1.579149 -1.691620 9 1 0 -1.965251 0.369213 -1.359998 10 6 0 0.804305 -1.154756 -1.148404 11 1 0 1.319188 -0.598656 -1.936390 12 1 0 1.532699 -1.767882 -0.611003 13 1 0 0.056065 -1.808474 -1.604548 14 6 0 1.253573 1.079278 0.750297 15 1 0 0.777189 1.777977 1.443233 16 1 0 1.984138 0.477460 1.297443 17 1 0 1.770901 1.646628 -0.028017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091068 3.3090859 3.3089761 ********************************************************************** 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 -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81617 1.09569 Alpha virt. eigenvalues -- 1.09570 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30725 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50580 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14682 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19109 2.19110 2.19110 2.19410 2.19411 Alpha virt. eigenvalues -- 2.41966 2.47508 2.47509 2.47510 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65369 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67390 2.95830 3.00656 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22460 3.22460 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25159 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150654 0.345299 -0.021436 -0.021436 -0.021433 0.345286 2 C 0.345299 5.135737 0.377513 0.377514 0.377516 -0.032270 3 H -0.021436 0.377513 0.484056 -0.016358 -0.016360 0.001668 4 H -0.021436 0.377514 -0.016358 0.484055 -0.016361 -0.001795 5 H -0.021433 0.377516 -0.016360 -0.016361 0.484049 -0.001795 6 C 0.345286 -0.032270 0.001668 -0.001795 -0.001795 5.135744 7 H -0.021435 -0.001796 0.000006 0.000785 -0.000137 0.377514 8 H -0.021435 0.001668 -0.000029 0.000006 0.000006 0.377516 9 H -0.021434 -0.001795 0.000006 -0.000137 0.000785 0.377516 10 C 0.345285 -0.032269 -0.001795 0.001668 -0.001795 -0.032267 11 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 12 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 0.001668 13 H -0.021432 -0.001795 -0.000137 0.000006 0.000785 -0.001795 14 C 0.345294 -0.032265 -0.001795 -0.001795 0.001668 -0.032268 15 H -0.021436 -0.001795 -0.000137 0.000785 0.000006 -0.001796 16 H -0.021435 -0.001796 0.000785 -0.000137 0.000006 0.001668 17 H -0.021433 0.001668 0.000006 0.000006 -0.000029 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021434 0.345285 -0.021435 -0.021437 2 C -0.001796 0.001668 -0.001795 -0.032269 0.001668 -0.001795 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 4 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 5 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 6 C 0.377514 0.377516 0.377516 -0.032267 -0.001795 0.001668 7 H 0.484061 -0.016360 -0.016360 0.001668 0.000006 -0.000029 8 H -0.016360 0.484054 -0.016360 -0.001794 0.000785 0.000006 9 H -0.016360 -0.016360 0.484055 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001794 -0.001795 5.135738 0.377517 0.377513 11 H 0.000006 0.000785 -0.000137 0.377517 0.484053 -0.016359 12 H -0.000029 0.000006 0.000006 0.377513 -0.016359 0.484068 13 H 0.000006 -0.000137 0.000785 0.377517 -0.016360 -0.016362 14 C -0.001795 -0.001795 0.001668 -0.032268 -0.001795 -0.001795 15 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 16 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 17 H -0.000137 0.000785 0.000006 -0.001796 0.000785 -0.000137 13 14 15 16 17 1 P -0.021432 0.345294 -0.021436 -0.021435 -0.021433 2 C -0.001795 -0.032265 -0.001795 -0.001796 0.001668 3 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 4 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 5 H 0.000785 0.001668 0.000006 0.000006 -0.000029 6 C -0.001795 -0.032268 -0.001796 0.001668 -0.001795 7 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 8 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 9 H 0.000785 0.001668 0.000006 -0.000029 0.000006 10 C 0.377517 -0.032268 0.001668 -0.001795 -0.001796 11 H -0.016360 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016362 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484054 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135730 0.377516 0.377513 0.377514 15 H -0.000029 0.377516 0.484051 -0.016358 -0.016359 16 H 0.000006 0.377513 -0.016358 0.484054 -0.016361 17 H 0.000006 0.377514 -0.016359 -0.016361 0.484048 Mulliken charges: 1 1 P 0.725399 2 C -0.511009 3 H 0.193218 4 H 0.193219 5 H 0.193223 6 C -0.511007 7 H 0.193213 8 H 0.193218 9 H 0.193217 10 C -0.511001 11 H 0.193216 12 H 0.193211 13 H 0.193217 14 C -0.511002 15 H 0.193220 16 H 0.193220 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725399 2 C 0.068652 6 C 0.068642 10 C 0.068644 14 C 0.068663 Electronic spatial extent (au): = 603.1024 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2639 YY= -31.2639 ZZ= -31.2644 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0499 YYY= -0.0292 ZZZ= 0.1625 XYY= 0.2368 XXY= 0.7509 XXZ= 0.0271 XZZ= -0.2868 YZZ= -0.7214 YYZ= -0.1897 XYZ= 1.8170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1556 YYYY= -246.5733 ZZZZ= -244.9512 XXXY= 0.7945 XXXZ= 4.0768 YYYX= -0.5215 YYYZ= 1.7224 ZZZX= -4.1013 ZZZY= -1.5092 XXYY= -74.4445 XXZZ= -76.0510 YYZZ= -74.6297 XXYZ= -0.2133 YYXZ= 0.0241 ZZXY= -0.2695 N-N= 2.626818381405D+02 E-N=-1.693580864917D+03 KE= 4.978543759533D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP86|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|PK 1811|18-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int =ultrafine scf=conver=9||[P(CH3)4)]+ optimisation||1,1|P,-0.374624405, -0.0720217817,-0.0000189032|C,0.2306234564,-1.7845847238,0.0001066472| H,-0.1297187751,-2.307212518,-0.8900066877|H,1.3238774171,-1.793439211 1,0.0001773676|H,-0.1297917333,-2.3071202995,0.890230741|C,0.230870502 7,0.7841760873,1.4830683068|H,1.3241231728,0.788266029,1.4907010047|H, -0.1292030352,1.8164400586,1.4905540887|H,-0.1296358479,0.2747305524,2 .3807206044|C,-2.1910053629,-0.0718744482,-0.0001011846|H,-2.563574029 9,0.9559706689,-0.0001182187|H,-2.5635645392,-0.5857703129,-0.89026565 26|H,-2.5637695828,-0.5857842438,0.8899663949|C,0.2309534252,0.7841294 174,-1.4830666262|H,1.3242094252,0.7885592819,-1.4904562558|H,-0.12921 53581,0.2744597695,-2.3807269918|H,-0.12942971,1.816288384,-1.49076450 12||Version=EM64W-G09RevD.01|State=1-A|HF=-500.8270113|RMSD=1.884e-010 |RMSF=6.750e-006|Dipole=0.0000319,-0.0000003,-0.0000365|Quadrupole=-0. 0001353,0.000123,0.0000123,0.0000857,0.0000293,-0.0002362|PG=C01 [X(C4 H12P1)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 24 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:08:35 2013.