Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_PMe4_OPT_nosymm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- PMe4+ OPT --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.43748 0.34891 1.2574 H 0.63252 0.34889 1.2574 H -0.79413 1.35772 1.25741 H -0.79415 -0.15549 2.13106 C -2.49082 -0.37703 0. H -2.84747 0.63178 0.00002 H -2.84749 -0.88141 -0.87366 H -2.84749 -0.88145 0.87364 C -0.4375 -1.82898 0. H -0.79418 -2.33338 -0.87365 H 0.6325 -1.82899 0. H -0.79417 -2.33338 0.87365 C -0.43748 0.34891 -1.2574 H -0.79429 1.35766 -1.2575 H 0.63252 0.34906 -1.25731 H -0.79399 -0.1556 -2.13106 P -0.95082 -0.37705 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9989 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9989 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0011 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9989 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0011 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9989 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0011 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9989 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9989 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9998 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9999 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0001 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9999 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9999 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0001 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0111 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9889 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0111 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437477 0.348907 1.257405 2 1 0 0.632523 0.348894 1.257405 3 1 0 -0.794132 1.357717 1.257405 4 1 0 -0.794150 -0.155492 2.131056 5 6 0 -2.490820 -0.377030 0.000000 6 1 0 -2.847474 0.631780 0.000020 7 1 0 -2.847492 -0.881412 -0.873661 8 1 0 -2.847493 -0.881445 0.873642 9 6 0 -0.437504 -1.828981 0.000000 10 1 0 -0.794179 -2.333380 -0.873650 11 1 0 0.632496 -1.828994 -0.000002 12 1 0 -0.794175 -2.333379 0.873653 13 6 0 -0.437477 0.348907 -1.257405 14 1 0 -0.794292 1.357661 -1.257503 15 1 0 0.632523 0.349063 -1.257307 16 1 0 -0.793991 -0.155604 -2.131056 17 15 0 -0.950820 -0.377049 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444314 2.732977 2.732978 0.000000 6 H 2.732968 3.710986 2.514799 3.062230 1.070000 7 H 3.444314 4.262112 3.710988 3.710997 1.070000 8 H 2.732987 3.710999 3.062256 2.514819 1.070000 9 C 2.514809 2.732977 3.444314 2.732977 2.514810 10 H 3.444314 3.710993 4.262112 3.710992 2.732976 11 H 2.732978 2.514810 3.710993 3.062244 3.444314 12 H 2.732976 3.062241 3.710992 2.514808 2.732979 13 C 2.514810 2.732978 2.732978 3.444315 2.514809 14 H 2.733068 3.062380 2.514908 3.711059 2.732887 15 H 2.732888 2.514712 3.062108 3.710927 3.444314 16 H 3.444315 3.710947 3.711039 4.262113 2.733068 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.732986 2.732969 0.000000 10 H 3.710996 2.514817 3.062228 1.070000 0.000000 11 H 4.262112 3.710998 3.710987 1.070000 1.747303 12 H 3.710989 3.062258 2.514802 1.070000 1.747303 13 C 2.732986 2.732968 3.444314 2.514809 2.732978 14 H 2.514721 3.062093 3.710931 3.444314 3.710947 15 H 3.710953 3.711032 4.262112 2.733067 3.062380 16 H 3.062393 2.514897 3.711055 2.732887 2.514712 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732976 3.444314 0.000000 14 H 3.711037 4.262112 1.070000 0.000000 15 H 2.514905 3.711058 1.070000 1.747303 0.000000 16 H 3.062105 3.710927 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471185982 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.51D-04 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.625343262 A.U. after 11 cycles NFock= 11 Conv=0.72D-09 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03226 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49732 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15485 Alpha virt. eigenvalues -- 1.23952 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121768 0.380901 0.380901 0.380901 -0.075334 -0.007335 2 H 0.380901 0.474707 -0.010419 -0.010419 0.005104 0.000108 3 H 0.380901 -0.010419 0.474708 -0.010419 -0.007336 0.000901 4 H 0.380901 -0.010419 -0.010419 0.474706 -0.007335 -0.000401 5 C -0.075334 0.005104 -0.007336 -0.007335 5.121773 0.380903 6 H -0.007335 0.000108 0.000901 -0.000401 0.380903 0.474706 7 H 0.005104 -0.000137 0.000108 0.000108 0.380899 -0.010419 8 H -0.007336 0.000108 -0.000401 0.000901 0.380900 -0.010419 9 C -0.075336 -0.007335 0.005104 -0.007336 -0.075335 0.005104 10 H 0.005104 0.000108 -0.000137 0.000108 -0.007336 0.000108 11 H -0.007335 0.000901 0.000108 -0.000401 0.005104 -0.000137 12 H -0.007335 -0.000401 0.000108 0.000901 -0.007336 0.000108 13 C -0.075334 -0.007336 -0.007335 0.005104 -0.075334 -0.007336 14 H -0.007335 -0.000401 0.000901 0.000108 -0.007336 0.000901 15 H -0.007336 0.000901 -0.000401 0.000108 0.005104 0.000108 16 H 0.005104 0.000108 0.000108 -0.000137 -0.007335 -0.000401 17 P 0.422692 -0.024387 -0.024386 -0.024386 0.422693 -0.024387 7 8 9 10 11 12 1 C 0.005104 -0.007336 -0.075336 0.005104 -0.007335 -0.007335 2 H -0.000137 0.000108 -0.007335 0.000108 0.000901 -0.000401 3 H 0.000108 -0.000401 0.005104 -0.000137 0.000108 0.000108 4 H 0.000108 0.000901 -0.007336 0.000108 -0.000401 0.000901 5 C 0.380899 0.380900 -0.075335 -0.007336 0.005104 -0.007336 6 H -0.010419 -0.010419 0.005104 0.000108 -0.000137 0.000108 7 H 0.474705 -0.010419 -0.007336 0.000901 0.000108 -0.000401 8 H -0.010419 0.474706 -0.007335 -0.000401 0.000108 0.000901 9 C -0.007336 -0.007335 5.121752 0.380902 0.380901 0.380901 10 H 0.000901 -0.000401 0.380902 0.474710 -0.010419 -0.010419 11 H 0.000108 0.000108 0.380901 -0.010419 0.474710 -0.010419 12 H -0.000401 0.000901 0.380901 -0.010419 -0.010419 0.474709 13 C -0.007335 0.005104 -0.075336 -0.007336 -0.007335 0.005104 14 H -0.000401 0.000108 0.005104 0.000108 0.000108 -0.000137 15 H 0.000108 -0.000137 -0.007335 -0.000401 0.000901 0.000108 16 H 0.000900 0.000108 -0.007336 0.000901 -0.000401 0.000108 17 P -0.024385 -0.024386 0.422692 -0.024387 -0.024388 -0.024386 13 14 15 16 17 1 C -0.075334 -0.007335 -0.007336 0.005104 0.422692 2 H -0.007336 -0.000401 0.000901 0.000108 -0.024387 3 H -0.007335 0.000901 -0.000401 0.000108 -0.024386 4 H 0.005104 0.000108 0.000108 -0.000137 -0.024386 5 C -0.075334 -0.007336 0.005104 -0.007335 0.422693 6 H -0.007336 0.000901 0.000108 -0.000401 -0.024387 7 H -0.007335 -0.000401 0.000108 0.000900 -0.024385 8 H 0.005104 0.000108 -0.000137 0.000108 -0.024386 9 C -0.075336 0.005104 -0.007335 -0.007336 0.422692 10 H -0.007336 0.000108 -0.000401 0.000901 -0.024387 11 H -0.007335 0.000108 0.000901 -0.000401 -0.024388 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024386 13 C 5.121768 0.380902 0.380900 0.380901 0.422692 14 H 0.380902 0.474708 -0.010419 -0.010419 -0.024387 15 H 0.380900 -0.010419 0.474706 -0.010419 -0.024386 16 H 0.380901 -0.010419 -0.010419 0.474706 -0.024386 17 P 0.422692 -0.024387 -0.024386 -0.024386 13.246710 Mulliken charges: 1 1 C -0.432458 2 H 0.197889 3 H 0.197888 4 H 0.197889 5 C -0.432464 6 H 0.197888 7 H 0.197891 8 H 0.197890 9 C -0.432440 10 H 0.197886 11 H 0.197888 12 H 0.197887 13 C -0.432458 14 H 0.197887 15 H 0.197889 16 H 0.197889 17 P 0.355158 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161208 5 C 0.161205 9 C 0.161221 13 C 0.161208 17 P 0.355158 Electronic spatial extent (au): = 658.8940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5670 Y= -1.8110 Z= 0.0000 Tot= 4.9130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5174 YY= -31.1770 ZZ= -31.8598 XY= 1.7220 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6673 YY= -0.9922 ZZ= -1.6751 XY= 1.7220 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 88.1067 YYY= 36.7399 ZZZ= 0.0000 XYY= 28.9652 XXY= 10.3758 XXZ= 0.0002 XZZ= 29.6147 YZZ= 11.0532 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.5208 YYYY= -215.1838 ZZZZ= -186.6570 XXXY= -33.2210 XXXZ= -0.0002 YYYX= -37.2619 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0005 XXYY= -95.8328 XXZZ= -91.9219 YYZZ= -66.0244 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -7.1582 N-N= 3.004471185982D+02 E-N=-1.770961508731D+03 KE= 5.008178124001D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064758102 0.091576627 0.158615775 2 1 0.017118922 0.004751557 0.008236386 3 1 -0.001224478 0.017721100 0.008232298 4 1 -0.001227154 -0.001728162 0.019466505 5 6 -0.194269541 0.000010544 -0.000000269 6 1 -0.014666437 0.012963776 0.000000235 7 1 -0.014672842 -0.006483508 -0.011233162 8 1 -0.014672750 -0.006484074 0.011232658 9 6 0.064747071 -0.183154306 0.000000242 10 1 -0.001223066 -0.015989085 -0.011228552 11 1 0.017116426 -0.009505423 -0.000000223 12 1 -0.001222728 -0.015988961 0.011228926 13 6 0.064758546 0.091576376 -0.158615732 14 1 -0.001225538 0.017720581 -0.008232971 15 1 0.017119101 0.004752726 -0.008235689 16 1 -0.001225917 -0.001729025 -0.019466495 17 15 0.000012283 -0.000010744 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.194269541 RMS 0.055227949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238281570 RMS 0.053285876 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 --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60685788D-01 EMin= 4.60355373D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07365072 RMS(Int)= 0.00007496 Iteration 2 RMS(Cart)= 0.00006003 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R8 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R9 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R12 2.91018 0.23826 0.00000 0.14450 0.14450 3.05468 R13 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R16 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 A1 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A2 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A3 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A4 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A5 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A6 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A7 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A8 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A9 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A10 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A11 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A12 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A13 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A15 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A16 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A17 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A18 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A19 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A20 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A21 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A22 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A23 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A24 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D15 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D16 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D17 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D18 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D29 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D31 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D32 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D33 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D34 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D35 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D36 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 Item Value Threshold Converged? Maximum Force 0.238282 0.000015 NO RMS Force 0.053286 0.000010 NO Maximum Displacement 0.173459 0.000060 NO RMS Displacement 0.073657 0.000040 NO Predicted change in Energy=-1.158214D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411987 0.384951 1.319843 2 1 0 0.665817 0.391682 1.331529 3 1 0 -0.764889 1.403364 1.331516 4 1 0 -0.764909 -0.114133 2.207652 5 6 0 -2.567289 -0.377027 0.000000 6 1 0 -2.939251 0.634645 0.000019 7 1 0 -2.939283 -0.882837 -0.876140 8 1 0 -2.939283 -0.882871 0.876120 9 6 0 -0.412012 -1.901077 0.000000 10 1 0 -0.764929 -2.420391 -0.876128 11 1 0 0.665791 -1.914567 -0.000002 12 1 0 -0.764925 -2.420390 0.876130 13 6 0 -0.411987 0.384951 -1.319843 14 1 0 -0.765048 1.403308 -1.331614 15 1 0 0.665817 0.391850 -1.331431 16 1 0 -0.764749 -0.114246 -2.207652 17 15 0 -0.950817 -0.377052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 H 1.077887 1.752262 0.000000 4 H 1.077888 1.752260 1.752259 0.000000 5 C 2.639682 3.580063 2.862058 2.862065 0.000000 6 H 2.862053 3.850775 2.663018 3.187801 1.077885 7 H 3.580063 4.415308 3.850773 3.850790 1.077889 8 H 2.862078 3.850796 3.187828 2.663051 1.077889 9 C 2.639679 2.862067 3.580054 2.862067 2.639687 10 H 3.580056 3.850784 4.415291 3.850782 2.862069 11 H 2.862059 2.663036 3.850773 3.187821 3.580061 12 H 2.862059 3.187814 3.850776 2.663038 2.862072 13 C 2.639686 2.862076 2.862064 3.580064 2.639682 14 H 2.862154 3.187960 2.663130 3.850848 2.861968 15 H 2.861986 2.662960 3.187691 3.850728 3.580063 16 H 3.580064 3.850751 3.850825 4.415304 2.862155 17 P 1.616469 2.231015 2.231006 2.231012 1.616472 6 7 8 9 10 6 H 0.000000 7 H 1.752257 0.000000 8 H 1.752257 1.752260 0.000000 9 C 3.580059 2.862085 2.862067 0.000000 10 H 3.850786 2.663060 3.187814 1.077886 0.000000 11 H 4.415293 3.850798 3.850786 1.077888 1.752260 12 H 3.850780 3.187845 2.663044 1.077886 1.752258 13 C 2.862071 2.862059 3.580063 2.639679 2.862062 14 H 2.662940 3.187666 3.850714 3.580054 3.850733 15 H 3.850744 3.850826 4.415308 2.862156 3.187952 16 H 3.187963 2.663128 3.850848 2.861978 2.662943 17 P 2.231009 2.231017 2.231017 1.616466 2.231006 11 12 13 14 15 11 H 0.000000 12 H 1.752260 0.000000 13 C 2.862057 3.580056 0.000000 14 H 3.850816 4.415292 1.077887 0.000000 15 H 2.663130 3.850850 1.077889 1.752262 0.000000 16 H 3.187683 3.850716 1.077888 1.752259 1.752260 17 P 2.231003 2.231006 1.616469 2.231006 2.231015 16 17 16 H 0.000000 17 P 2.231012 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0840111 4.0840102 4.0839933 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4803222983 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000002 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.737349414 A.U. after 11 cycles NFock= 11 Conv=0.77D-09 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037264008 0.052697112 0.091273116 2 1 0.011429399 0.002686937 0.004655869 3 1 -0.001274283 0.011664717 0.004657480 4 1 -0.001277709 -0.001798520 0.012435342 5 6 -0.111789761 0.000006010 -0.000000259 6 1 -0.008876794 0.008984596 0.000000133 7 1 -0.008879669 -0.004488794 -0.007776811 8 1 -0.008879586 -0.004489193 0.007776544 9 6 0.037254229 -0.105393568 0.000000233 10 1 -0.001273403 -0.009867317 -0.007777156 11 1 0.011426204 -0.005374648 -0.000000139 12 1 -0.001273175 -0.009867232 0.007777353 13 6 0.037264444 0.052696871 -0.091273078 14 1 -0.001274974 0.011664419 -0.004657882 15 1 0.011429448 0.002687707 -0.004655457 16 1 -0.001276913 -0.001799071 -0.012435330 17 15 0.000008536 -0.000010026 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.111789761 RMS 0.031900293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138425811 RMS 0.031017575 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10802995 RMS(Int)= 0.01970734 Iteration 2 RMS(Cart)= 0.03938522 RMS(Int)= 0.00024891 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R4 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 R5 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R6 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R7 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R8 3.05469 0.13843 0.28902 0.00000 0.28902 3.34371 R9 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R11 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R12 3.05468 0.13842 0.28900 0.00000 0.28900 3.34368 R13 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R14 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R16 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A2 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A3 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A4 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A5 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A6 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A7 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A8 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A9 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A10 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A11 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A12 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A15 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A16 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A17 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A18 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A19 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A20 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A21 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A22 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A23 1.92315 0.00519 0.02503 0.00000 0.02456 1.94770 A24 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A25 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91064 0.00000 0.00001 0.00000 0.00001 1.91064 A28 1.91064 0.00001 0.00001 0.00000 0.00001 1.91065 A29 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.04720 0.00000 -0.00001 0.00000 0.00000 1.04719 D3 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D4 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04719 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D8 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D9 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D15 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D16 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D17 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D18 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04719 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D29 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D30 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D31 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 D32 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D33 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D34 3.14141 0.00000 0.00002 0.00000 0.00002 3.14142 D35 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D36 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 Item Value Threshold Converged? Maximum Force 0.138426 0.000015 NO RMS Force 0.031018 0.000010 NO Maximum Displacement 0.346716 0.000060 NO RMS Displacement 0.147236 0.000040 NO Predicted change in Energy=-4.724111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361007 0.457038 1.444720 2 1 0 0.731907 0.477289 1.479832 3 1 0 -0.706208 1.494199 1.479794 4 1 0 -0.706231 -0.031140 2.360474 5 6 0 -2.720227 -0.377019 0.000000 6 1 0 -3.122700 0.639886 0.000019 7 1 0 -3.122757 -0.885440 -0.880673 8 1 0 -3.122758 -0.885474 0.880652 9 6 0 -0.361028 -2.045267 0.000000 10 1 0 -0.706233 -2.594231 -0.880658 11 1 0 0.731885 -2.085776 -0.000003 12 1 0 -0.706228 -2.594229 0.880662 13 6 0 -0.361007 0.457038 -1.444720 14 1 0 -0.706365 1.494143 -1.479891 15 1 0 0.731907 0.477455 -1.479735 16 1 0 -0.706072 -0.031252 -2.360474 17 15 0 -0.950812 -0.377059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093665 0.000000 3 H 1.093662 1.761330 0.000000 4 H 1.093665 1.761326 1.761323 0.000000 5 C 2.889426 3.851879 3.122102 3.122123 0.000000 6 H 3.122105 4.132103 2.959564 3.444030 1.093654 7 H 3.851878 4.720958 4.132094 4.132125 1.093667 8 H 3.122143 4.132140 3.444057 2.959622 1.093667 9 C 2.889420 3.122130 3.851852 3.122132 2.889442 10 H 3.851857 4.132117 4.720910 4.132114 3.122140 11 H 3.122106 2.959597 4.132086 3.444061 3.851874 12 H 3.122110 3.444047 4.132095 2.959606 3.122143 13 C 2.889439 3.122159 3.122122 3.851882 2.889426 14 H 3.122212 3.444210 2.959685 4.132177 3.122012 15 H 3.122069 2.959567 3.443945 4.132084 3.851879 16 H 3.851882 4.132112 4.132149 4.720947 3.122212 17 P 1.769407 2.398198 2.398172 2.398190 1.769415 6 7 8 9 10 6 H 0.000000 7 H 1.761317 0.000000 8 H 1.761317 1.761325 0.000000 9 C 3.851867 3.122168 3.122150 0.000000 10 H 4.132120 2.959654 3.444075 1.093657 0.000000 11 H 4.720917 4.132149 4.132137 1.093664 1.761325 12 H 4.132114 3.444107 2.959638 1.093658 1.761319 13 C 3.122123 3.122125 3.851878 2.889420 3.122113 14 H 2.959487 3.443898 4.132033 3.851852 4.132056 15 H 4.132076 4.132167 4.720959 3.122219 3.444183 16 H 3.444190 2.959698 4.132186 3.122043 2.959513 17 P 2.398181 2.398204 2.398204 1.769397 2.398172 11 12 13 14 15 11 H 0.000000 12 H 1.761325 0.000000 13 C 3.122103 3.851858 0.000000 14 H 4.132125 4.720911 1.093662 0.000000 15 H 2.959690 4.132185 1.093666 1.761330 0.000000 16 H 3.443924 4.132047 1.093665 1.761322 1.761326 17 P 2.398163 2.398172 1.769407 2.398172 2.398198 16 17 16 H 0.000000 17 P 2.398190 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4483845 3.4483814 3.4483417 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4194470320 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.81D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000004 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.822930535 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008433084 0.011926408 0.020656495 2 1 0.000590063 -0.001253228 -0.002175437 3 1 -0.001382589 0.000141171 -0.002174077 4 1 -0.001381378 -0.001952984 -0.000965358 5 6 -0.025301377 -0.000002492 -0.000000264 6 1 0.002172289 0.001403844 -0.000000012 7 1 0.002169198 -0.000697097 -0.001208168 8 1 0.002169225 -0.000697228 0.001208245 9 6 0.008427457 -0.023850520 0.000000236 10 1 -0.001382695 0.001812641 -0.001212441 11 1 0.000593702 0.002507431 -0.000000053 12 1 -0.001382587 0.001812697 0.001212411 13 6 0.008433533 0.011926167 -0.020656455 14 1 -0.001382441 0.000141314 0.002174219 15 1 0.000589945 -0.001253381 0.002175284 16 1 -0.001381531 -0.001952886 0.000965359 17 15 0.000016103 -0.000011858 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.025301377 RMS 0.007194793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018790665 RMS 0.004372349 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75613841D-03 EMin= 4.60355373D-02 Quartic linear search produced a step of 0.22330. Iteration 1 RMS(Cart)= 0.02494489 RMS(Int)= 0.00013993 Iteration 2 RMS(Cart)= 0.00013267 RMS(Int)= 0.00008746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00666 -0.00193 0.00472 2.07145 R2 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R3 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 R5 2.06671 0.00051 0.00665 -0.00191 0.00475 2.07145 R6 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R7 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R8 3.34371 0.01879 0.06454 0.00853 0.07307 3.41678 R9 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R10 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R11 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R12 3.34368 0.01879 0.06453 0.00853 0.07307 3.41674 R13 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R14 2.06673 0.00050 0.00666 -0.00194 0.00472 2.07145 R15 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R16 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 A1 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A2 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88745 A3 1.94771 -0.00243 0.00548 -0.01971 -0.01439 1.93332 A4 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A5 1.94767 -0.00243 0.00548 -0.01974 -0.01442 1.93325 A6 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A7 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A8 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A9 1.94768 -0.00243 0.00548 -0.01978 -0.01446 1.93322 A10 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88744 A11 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93331 A12 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93331 A13 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A14 1.87217 0.00261 -0.00576 0.02122 0.01530 1.88747 A15 1.94769 -0.00243 0.00548 -0.01974 -0.01443 1.93326 A16 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A17 1.94767 -0.00242 0.00548 -0.01968 -0.01437 1.93330 A18 1.94769 -0.00243 0.00548 -0.01974 -0.01443 1.93326 A19 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A20 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A21 1.94767 -0.00243 0.00548 -0.01974 -0.01442 1.93325 A22 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88745 A23 1.94770 -0.00243 0.00548 -0.01971 -0.01439 1.93332 A24 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A25 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A26 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91064 A29 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A30 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 D1 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D2 1.04719 0.00000 0.00000 0.00006 0.00006 1.04725 D3 -1.04721 0.00000 0.00000 -0.00002 -0.00003 -1.04723 D4 -1.04719 0.00000 0.00000 0.00005 0.00005 -1.04714 D5 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D6 1.04719 0.00000 0.00000 -0.00003 -0.00003 1.04716 D7 1.04719 0.00000 0.00000 0.00004 0.00004 1.04723 D8 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04718 D9 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D10 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00003 0.00003 -1.04718 D13 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D14 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D15 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D16 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D17 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D18 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D19 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 D22 -1.04721 0.00000 0.00000 -0.00002 -0.00003 -1.04723 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D25 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04716 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D28 -1.04738 0.00000 0.00000 0.00004 0.00004 -1.04734 D29 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 D30 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D31 1.04702 0.00000 0.00000 0.00003 0.00003 1.04705 D32 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D33 -1.04738 0.00000 0.00000 -0.00005 -0.00005 -1.04743 D34 3.14142 0.00000 0.00000 0.00005 0.00006 3.14148 D35 -1.04738 0.00000 0.00000 -0.00003 -0.00003 -1.04741 D36 1.04702 0.00000 0.00000 -0.00003 -0.00003 1.04699 Item Value Threshold Converged? Maximum Force 0.018791 0.000015 NO RMS Force 0.004372 0.000010 NO Maximum Displacement 0.072984 0.000060 NO RMS Displacement 0.024844 0.000040 NO Predicted change in Energy=-1.884942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348129 0.475276 1.476285 2 1 0 0.747752 0.487745 1.497835 3 1 0 -0.701775 1.512612 1.497732 4 1 0 -0.701742 -0.024754 2.385414 5 6 0 -2.758848 -0.377022 -0.000001 6 1 0 -3.147444 0.647953 0.000019 7 1 0 -3.147602 -0.889442 -0.887631 8 1 0 -3.147603 -0.889476 0.887610 9 6 0 -0.348135 -2.081774 0.000001 10 1 0 -0.701757 -2.619040 -0.887624 11 1 0 0.747754 -2.106659 -0.000003 12 1 0 -0.701751 -2.619037 0.887630 13 6 0 -0.348128 0.475276 -1.476285 14 1 0 -0.701926 1.512557 -1.497825 15 1 0 0.747754 0.487907 -1.497741 16 1 0 -0.701588 -0.024863 -2.385414 17 15 0 -0.950766 -0.377097 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096165 0.000000 3 H 1.096171 1.775241 0.000000 4 H 1.096170 1.775243 1.775239 0.000000 5 C 2.952524 3.909934 3.169459 3.169540 0.000000 6 H 3.169439 4.176323 2.995343 3.481969 1.096167 7 H 3.909937 4.770837 4.176349 4.176451 1.096172 8 H 3.169564 4.176471 3.482004 2.995563 1.096172 9 C 2.952612 3.169685 3.909970 3.169632 2.952578 10 H 3.909976 4.176554 4.770793 4.176494 3.169565 11 H 3.169665 2.995739 4.176537 3.482180 3.909974 12 H 3.169596 3.482170 4.176452 2.995607 3.169569 13 C 2.952570 3.169621 3.169528 3.909961 2.952524 14 H 3.169614 3.482210 2.995557 4.176467 3.169371 15 H 3.169535 2.995576 3.481955 4.176453 3.909934 16 H 3.909961 4.176479 4.176440 4.770829 3.169627 17 P 1.808073 2.424134 2.424087 2.424121 1.808082 6 7 8 9 10 6 H 0.000000 7 H 1.775248 0.000000 8 H 1.775249 1.775241 0.000000 9 C 3.909929 3.169632 3.169613 0.000000 10 H 4.176427 2.995608 3.482098 1.096167 0.000000 11 H 4.770792 4.176518 4.176505 1.096171 1.775243 12 H 4.176422 3.482132 2.995593 1.096167 1.775254 13 C 3.169457 3.169546 3.909937 2.952612 3.169600 14 H 2.995269 3.481848 4.176290 3.909970 4.176414 15 H 4.176298 4.176496 4.770837 3.169772 3.482304 16 H 3.482124 2.995637 4.176510 3.169545 2.995518 17 P 2.424072 2.424144 2.424144 1.808061 2.424085 11 12 13 14 15 11 H 0.000000 12 H 1.775243 0.000000 13 C 3.169661 3.909976 0.000000 14 H 4.176573 4.770793 1.096170 0.000000 15 H 2.995828 4.176620 1.096165 1.775241 0.000000 16 H 3.482047 4.176429 1.096170 1.775240 1.775243 17 P 2.424119 2.424085 1.808073 2.424086 2.424135 16 17 16 H 0.000000 17 P 2.424121 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3251373 3.3250733 3.3250045 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1404506062 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 off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.29D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000028 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.826597005 A.U. after 10 cycles NFock= 10 Conv=0.79D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002773184 0.003925307 0.006797835 2 1 -0.001547392 -0.000844578 -0.001465624 3 1 -0.000281774 -0.001742601 -0.001464126 4 1 -0.000280822 -0.000397648 -0.002240693 5 6 -0.008327905 0.000000715 -0.000000173 6 1 0.002111199 -0.000893399 -0.000000020 7 1 0.002110965 0.000449573 0.000776551 8 1 0.002110968 0.000449611 -0.000776504 9 6 0.002770129 -0.007845197 0.000000160 10 1 -0.000282032 0.002138782 0.000775395 11 1 -0.001548459 0.001688841 -0.000000040 12 1 -0.000281983 0.002138799 -0.000775389 13 6 0.002773486 0.003925154 -0.006797802 14 1 -0.000281327 -0.001742424 0.001464410 15 1 -0.001547414 -0.000845054 0.001465336 16 1 -0.000281300 -0.000397314 0.002240692 17 15 0.000010478 -0.000008566 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327905 RMS 0.002583044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994773 RMS 0.001176153 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9222D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14008 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.27849 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38335 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76837503D-04 EMin= 4.60355354D-02 Quartic linear search produced a step of 0.23193. Iteration 1 RMS(Cart)= 0.00542975 RMS(Int)= 0.00008651 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R2 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R3 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R4 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 R5 2.07145 -0.00158 0.00110 -0.00514 -0.00404 2.06742 R6 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R7 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R8 3.41678 0.00199 0.01695 -0.00088 0.01607 3.43285 R9 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R10 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R11 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R12 3.41674 0.00199 0.01695 -0.00089 0.01606 3.43280 R13 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R14 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R15 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R16 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 A1 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A2 1.88745 0.00171 0.00355 0.00944 0.01289 1.90034 A3 1.93332 -0.00164 -0.00334 -0.00901 -0.01244 1.92087 A4 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A5 1.93325 -0.00164 -0.00335 -0.00902 -0.01247 1.92078 A6 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A7 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A8 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A9 1.93322 -0.00164 -0.00335 -0.00901 -0.01247 1.92075 A10 1.88744 0.00171 0.00354 0.00944 0.01288 1.90032 A11 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92086 A12 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92086 A13 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A14 1.88747 0.00171 0.00355 0.00943 0.01288 1.90035 A15 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92081 A16 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A17 1.93330 -0.00163 -0.00333 -0.00900 -0.01243 1.92087 A18 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92081 A19 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A20 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A21 1.93325 -0.00164 -0.00335 -0.00902 -0.01247 1.92078 A22 1.88745 0.00171 0.00355 0.00944 0.01289 1.90034 A23 1.93332 -0.00164 -0.00334 -0.00901 -0.01244 1.92087 A24 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A25 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A26 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A30 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 D1 -3.14153 0.00000 0.00001 0.00004 0.00005 -3.14148 D2 1.04725 0.00000 0.00001 0.00003 0.00005 1.04730 D3 -1.04723 0.00000 -0.00001 0.00000 0.00000 -1.04724 D4 -1.04714 0.00000 0.00001 0.00003 0.00004 -1.04709 D5 -3.14154 0.00000 0.00001 0.00003 0.00004 -3.14150 D6 1.04716 0.00000 -0.00001 0.00000 -0.00001 1.04715 D7 1.04723 0.00000 0.00001 0.00002 0.00003 1.04726 D8 -1.04718 0.00000 0.00001 0.00002 0.00003 -1.04715 D9 3.14152 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D10 1.04715 0.00000 -0.00001 -0.00001 -0.00002 1.04713 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04718 0.00000 0.00001 0.00001 0.00002 -1.04716 D13 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D14 -1.04723 0.00000 0.00000 0.00000 -0.00001 -1.04723 D15 1.04720 0.00000 0.00001 0.00001 0.00001 1.04721 D16 -1.04724 0.00000 -0.00001 -0.00001 -0.00001 -1.04725 D17 1.04719 0.00000 0.00000 0.00000 0.00001 1.04720 D18 -3.14157 0.00000 0.00001 0.00002 0.00002 -3.14154 D19 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04717 0.00000 0.00000 0.00001 0.00001 -1.04716 D22 -1.04723 0.00000 -0.00001 -0.00001 -0.00002 -1.04725 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04722 0.00000 0.00001 0.00001 0.00002 1.04724 D25 1.04716 0.00000 -0.00001 -0.00001 -0.00001 1.04715 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D28 -1.04734 0.00000 0.00001 0.00001 0.00002 -1.04732 D29 1.04696 0.00000 -0.00001 -0.00003 -0.00004 1.04692 D30 3.14136 0.00000 -0.00001 -0.00003 -0.00004 3.14132 D31 1.04705 0.00000 0.00001 0.00001 0.00001 1.04706 D32 3.14135 0.00000 -0.00001 -0.00003 -0.00004 3.14131 D33 -1.04743 0.00000 -0.00001 -0.00003 -0.00004 -1.04747 D34 3.14148 0.00000 0.00001 0.00002 0.00003 3.14151 D35 -1.04741 0.00000 -0.00001 -0.00002 -0.00002 -1.04743 D36 1.04699 0.00000 -0.00001 -0.00002 -0.00002 1.04697 Item Value Threshold Converged? Maximum Force 0.001995 0.000015 NO RMS Force 0.001176 0.000010 NO Maximum Displacement 0.016012 0.000060 NO RMS Displacement 0.005454 0.000040 NO Predicted change in Energy=-3.334685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345303 0.479289 1.483224 2 1 0 0.748664 0.484970 1.492944 3 1 0 -0.704797 1.512524 1.492813 4 1 0 -0.704716 -0.028951 2.382899 5 6 0 -2.767321 -0.377017 -0.000001 6 1 0 -3.142358 0.650723 0.000018 7 1 0 -3.142559 -0.890801 -0.890015 8 1 0 -3.142560 -0.890835 0.889992 9 6 0 -0.345301 -2.089817 0.000001 10 1 0 -0.704742 -2.614780 -0.890007 11 1 0 0.748674 -2.101075 -0.000003 12 1 0 -0.704735 -2.614776 0.890014 13 6 0 -0.345301 0.479288 -1.483224 14 1 0 -0.704941 1.512471 -1.492903 15 1 0 0.748666 0.485124 -1.492854 16 1 0 -0.704566 -0.029056 -2.382899 17 15 0 -0.950737 -0.377120 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094025 0.000000 3 H 1.094030 1.780005 0.000000 4 H 1.094030 1.780014 1.780000 0.000000 5 C 2.966377 3.915873 3.170626 3.170758 0.000000 6 H 3.170616 4.170894 2.985438 3.475943 1.094030 7 H 3.915872 4.765801 4.170915 4.171071 1.094030 8 H 3.170774 4.171093 3.475948 2.985750 1.094030 9 C 2.966523 3.170988 3.915940 3.170892 2.966457 10 H 3.915952 4.171246 4.765760 4.171142 3.170792 11 H 3.170966 2.986054 4.171232 3.476242 3.915941 12 H 3.170857 3.476251 4.171088 2.985834 3.170797 13 C 2.966448 3.170862 3.170743 3.915915 2.966377 14 H 3.170826 3.476207 2.985717 4.171070 3.170542 15 H 3.170779 2.985798 3.475963 4.171098 3.915874 16 H 3.915915 4.171123 4.171045 4.765799 3.170842 17 P 1.816574 2.420754 2.420689 2.420735 1.816584 6 7 8 9 10 6 H 0.000000 7 H 1.780015 0.000000 8 H 1.780016 1.780007 0.000000 9 C 3.915876 3.170871 3.170852 0.000000 10 H 4.171045 2.985808 3.476109 1.094028 0.000000 11 H 4.765765 4.171160 4.171147 1.094032 1.780005 12 H 4.171041 3.476144 2.985793 1.094028 1.780020 13 C 3.170634 3.170756 3.915871 2.966523 3.170861 14 H 2.985368 3.475799 4.170858 3.915940 4.171053 15 H 4.170870 4.171118 4.765801 3.171073 3.476381 16 H 3.476093 2.985820 4.171126 3.170808 2.985749 17 P 2.420674 2.420760 2.420759 1.816559 2.420691 11 12 13 14 15 11 H 0.000000 12 H 1.780005 0.000000 13 C 3.170961 3.915952 0.000000 14 H 4.171266 4.765760 1.094030 0.000000 15 H 2.986139 4.171309 1.094025 1.780005 0.000000 16 H 3.476113 4.171080 1.094030 1.780000 1.780013 17 P 2.420747 2.420692 1.816574 2.420688 2.420754 16 17 16 H 0.000000 17 P 2.420735 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3066122 3.3065004 3.3063947 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5702182382 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000018 -0.000015 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.826999805 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322365 0.000454954 0.000788825 2 1 -0.000445610 -0.000145664 -0.000253727 3 1 0.000010697 -0.000470050 -0.000252328 4 1 0.000011696 0.000015224 -0.000533038 5 6 -0.000967373 0.000001709 -0.000000144 6 1 0.000423844 -0.000321865 -0.000000006 7 1 0.000424109 0.000162874 0.000280202 8 1 0.000424104 0.000162908 -0.000280183 9 6 0.000317988 -0.000907597 0.000000124 10 1 0.000010111 0.000453342 0.000279981 11 1 -0.000446788 0.000290983 -0.000000035 12 1 0.000010151 0.000453358 -0.000279960 13 6 0.000322608 0.000454831 -0.000788799 14 1 0.000011042 -0.000469925 0.000252539 15 1 -0.000445613 -0.000146034 0.000253517 16 1 0.000011329 0.000015485 0.000533037 17 15 0.000005338 -0.000004533 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967373 RMS 0.000374144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449515 RMS 0.000243742 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.03D-04 DEPred=-3.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1381D-01 Trust test= 1.21D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08490 Eigenvalues --- 0.11720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.28801 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37489 0.64821 0.64821 0.64821 RFO step: Lambda=-8.66784485D-06 EMin= 4.60354897D-02 Quartic linear search produced a step of 0.14695. Iteration 1 RMS(Cart)= 0.00169733 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R2 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R3 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R4 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 R5 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06612 R6 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R7 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R8 3.43285 -0.00030 0.00236 -0.00216 0.00020 3.43304 R9 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R10 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06612 R11 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R12 3.43280 -0.00031 0.00236 -0.00217 0.00019 3.43299 R13 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R14 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R15 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R16 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 A1 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A2 1.90034 0.00030 0.00189 0.00032 0.00220 1.90253 A3 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A4 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A5 1.92078 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A6 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A7 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A8 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A9 1.92075 -0.00029 -0.00183 -0.00030 -0.00215 1.91861 A10 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A11 1.92086 -0.00029 -0.00183 -0.00031 -0.00215 1.91871 A12 1.92086 -0.00029 -0.00183 -0.00031 -0.00215 1.91871 A13 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A14 1.90035 0.00030 0.00189 0.00031 0.00219 1.90254 A15 1.92081 -0.00029 -0.00183 -0.00030 -0.00215 1.91866 A16 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A17 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91873 A18 1.92081 -0.00029 -0.00183 -0.00030 -0.00215 1.91866 A19 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A20 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A21 1.92078 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A22 1.90034 0.00030 0.00189 0.00032 0.00220 1.90253 A23 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A24 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A25 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A26 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A30 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 D1 -3.14148 0.00000 0.00001 0.00002 0.00002 -3.14146 D2 1.04730 0.00000 0.00001 0.00002 0.00003 1.04732 D3 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D4 -1.04709 0.00000 0.00001 0.00002 0.00002 -1.04707 D5 -3.14150 0.00000 0.00001 0.00002 0.00003 -3.14147 D6 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D7 1.04726 0.00000 0.00000 0.00001 0.00002 1.04728 D8 -1.04715 0.00000 0.00000 0.00001 0.00002 -1.04713 D9 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D10 1.04713 0.00000 0.00000 0.00000 0.00000 1.04712 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D13 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D14 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D19 3.14154 0.00000 0.00000 0.00000 -0.00001 3.14154 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D22 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D29 1.04692 0.00000 -0.00001 -0.00001 -0.00002 1.04690 D30 3.14132 0.00000 -0.00001 -0.00001 -0.00002 3.14131 D31 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04706 D32 3.14131 0.00000 -0.00001 -0.00001 -0.00002 3.14129 D33 -1.04747 0.00000 -0.00001 -0.00001 -0.00002 -1.04749 D34 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D35 -1.04743 0.00000 0.00000 -0.00001 -0.00001 -1.04744 D36 1.04697 0.00000 0.00000 -0.00001 -0.00001 1.04696 Item Value Threshold Converged? Maximum Force 0.000450 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.004441 0.000060 NO RMS Displacement 0.001699 0.000040 NO Predicted change in Energy=-1.104811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345268 0.479338 1.483307 2 1 0 0.748031 0.483860 1.490981 3 1 0 -0.705672 1.511542 1.490857 4 1 0 -0.705560 -0.030165 2.381076 5 6 0 -2.767418 -0.377013 -0.000002 6 1 0 -3.140008 0.650883 0.000017 7 1 0 -3.140210 -0.890874 -0.890150 8 1 0 -3.140211 -0.890908 0.890127 9 6 0 -0.345270 -2.089920 0.000001 10 1 0 -0.705604 -2.612601 -0.890141 11 1 0 0.748036 -2.098829 -0.000003 12 1 0 -0.705596 -2.612597 0.890149 13 6 0 -0.345266 0.479337 -1.483307 14 1 0 -0.705810 1.511491 -1.490944 15 1 0 0.748034 0.484009 -1.490893 16 1 0 -0.705415 -0.030267 -2.381076 17 15 0 -0.950729 -0.377125 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093336 0.000000 3 H 1.093340 1.780276 0.000000 4 H 1.093340 1.780286 1.780267 0.000000 5 C 2.966539 3.914398 3.168611 3.168768 0.000000 6 H 3.168619 4.167459 2.981498 3.472723 1.093341 7 H 3.914394 4.762153 4.167466 4.167644 1.093340 8 H 3.168776 4.167666 3.472697 2.981833 1.093340 9 C 2.966695 3.169017 3.914469 3.168898 2.966622 10 H 3.914484 4.167837 4.762112 4.167713 3.168798 11 H 3.168986 2.982167 4.167818 3.473017 3.914469 12 H 3.168870 3.473051 4.167658 2.981915 3.168803 13 C 2.966615 3.168865 3.168753 3.914443 2.966539 14 H 3.168833 3.472975 2.981801 4.167642 3.168530 15 H 3.168785 2.981874 3.472739 4.167668 3.914399 16 H 3.914443 4.167692 4.167618 4.762152 3.168849 17 P 1.816676 2.418699 2.418630 2.418680 1.816688 6 7 8 9 10 6 H 0.000000 7 H 1.780285 0.000000 8 H 1.780285 1.780277 0.000000 9 C 3.914404 3.168875 3.168856 0.000000 10 H 4.167618 2.981887 3.472880 1.093339 0.000000 11 H 4.762122 4.167730 4.167718 1.093343 1.780274 12 H 4.167613 3.472915 2.981872 1.093339 1.780290 13 C 3.168638 3.168758 3.914394 2.966695 3.168875 14 H 2.981431 3.472551 4.167412 3.914469 4.167625 15 H 4.167437 4.167689 4.762153 3.169099 3.473177 16 H 3.472868 2.981900 4.167697 3.168817 2.981834 17 P 2.418624 2.418704 2.418704 1.816658 2.418634 11 12 13 14 15 11 H 0.000000 12 H 1.780274 0.000000 13 C 3.168981 3.914484 0.000000 14 H 4.167851 4.762112 1.093340 0.000000 15 H 2.982248 4.167898 1.093336 1.780276 0.000000 16 H 3.472892 4.167654 1.093340 1.780268 1.780286 17 P 2.418692 2.418635 1.816676 2.418629 2.418700 16 17 16 H 0.000000 17 P 2.418680 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3080991 3.3079790 3.3078654 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6433015865 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000006 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.827011539 A.U. after 8 cycles NFock= 8 Conv=0.16D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014572 -0.000022577 -0.000037960 2 1 -0.000031458 -0.000008714 -0.000016122 3 1 0.000001935 -0.000033483 -0.000015035 4 1 0.000002967 0.000002445 -0.000036381 5 6 0.000045316 0.000002076 -0.000000133 6 1 0.000027893 -0.000023005 -0.000000006 7 1 0.000027341 0.000012970 0.000020815 8 1 0.000027338 0.000012991 -0.000020802 9 6 -0.000018612 0.000045703 0.000000110 10 1 0.000001137 0.000029783 0.000020794 11 1 -0.000032547 0.000017057 -0.000000030 12 1 0.000001178 0.000029799 -0.000020770 13 6 -0.000014353 -0.000022690 0.000037984 14 1 0.000002231 -0.000033376 0.000015216 15 1 -0.000031460 -0.000009030 0.000015943 16 1 0.000002661 0.000002663 0.000036381 17 15 0.000003005 -0.000002613 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045703 RMS 0.000022079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131626 RMS 0.000032616 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.17D-05 DEPred=-1.10D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4684D-02 Trust test= 1.06D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26268 Eigenvalues --- 0.36400 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.67913478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06476 -0.06476 Iteration 1 RMS(Cart)= 0.00027949 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R2 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R3 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R4 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 R5 2.06612 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R6 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R7 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R8 3.43304 -0.00013 0.00001 -0.00050 -0.00049 3.43256 R9 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R10 2.06612 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R11 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R12 3.43299 -0.00013 0.00001 -0.00050 -0.00049 3.43249 R13 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R14 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R15 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R16 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 A1 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A2 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90262 A3 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A4 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A5 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A6 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91861 A7 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A8 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A9 1.91861 -0.00002 -0.00014 0.00006 -0.00008 1.91853 A10 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A11 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A12 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A13 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A14 1.90254 0.00002 0.00014 -0.00006 0.00008 1.90262 A15 1.91866 -0.00002 -0.00014 0.00006 -0.00008 1.91858 A16 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A17 1.91873 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A18 1.91866 -0.00002 -0.00014 0.00006 -0.00008 1.91858 A19 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A20 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A21 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A22 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90262 A23 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A24 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91861 A25 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14144 D2 1.04732 0.00000 0.00000 0.00002 0.00002 1.04734 D3 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D4 -1.04707 0.00000 0.00000 0.00002 0.00002 -1.04705 D5 -3.14147 0.00000 0.00000 0.00002 0.00002 -3.14145 D6 1.04716 0.00000 0.00000 0.00001 0.00001 1.04718 D7 1.04728 0.00000 0.00000 0.00001 0.00001 1.04729 D8 -1.04713 0.00000 0.00000 0.00002 0.00002 -1.04711 D9 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D10 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D13 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D14 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D15 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D16 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D19 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04715 D22 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 1.04715 0.00000 0.00000 0.00000 0.00000 1.04714 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 D29 1.04690 0.00000 0.00000 -0.00001 -0.00001 1.04689 D30 3.14131 0.00000 0.00000 -0.00001 -0.00001 3.14129 D31 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04705 D32 3.14129 0.00000 0.00000 -0.00001 -0.00001 3.14128 D33 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D34 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D35 -1.04744 0.00000 0.00000 -0.00001 -0.00001 -1.04745 D36 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04695 Item Value Threshold Converged? Maximum Force 0.000132 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000676 0.000060 NO RMS Displacement 0.000279 0.000040 NO Predicted change in Energy=-1.619950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345353 0.479216 1.483097 2 1 0 0.747897 0.483711 1.490690 3 1 0 -0.705795 1.511354 1.490577 4 1 0 -0.705658 -0.030329 2.380775 5 6 0 -2.767158 -0.377011 -0.000002 6 1 0 -3.139650 0.650868 0.000017 7 1 0 -3.139852 -0.890863 -0.890135 8 1 0 -3.139853 -0.890896 0.890111 9 6 0 -0.345360 -2.089677 0.000002 10 1 0 -0.705719 -2.612263 -0.890125 11 1 0 0.747897 -2.098505 -0.000003 12 1 0 -0.705711 -2.612259 0.890133 13 6 0 -0.345350 0.479214 -1.483096 14 1 0 -0.705928 1.511304 -1.490661 15 1 0 0.747900 0.483854 -1.490604 16 1 0 -0.705517 -0.030428 -2.380775 17 15 0 -0.950726 -0.377126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093290 1.780245 0.000000 4 H 1.093289 1.780256 1.780235 0.000000 5 C 2.966116 3.913900 3.168117 3.168291 0.000000 6 H 3.168136 4.166902 2.980915 3.472226 1.093291 7 H 3.913894 4.761551 4.166901 4.167094 1.093289 8 H 3.168292 4.167114 3.472176 2.981268 1.093289 9 C 2.966274 3.168546 3.913969 3.168408 2.966198 10 H 3.913986 4.167293 4.761508 4.167153 3.168312 11 H 3.168505 2.981611 4.167269 3.472503 3.913969 12 H 3.168388 3.472560 4.167099 2.981338 3.168318 13 C 2.966193 3.168377 3.168275 3.913944 2.966116 14 H 3.168353 3.472465 2.981238 4.167091 3.168038 15 H 3.168299 2.981294 3.472237 4.167108 3.913900 16 H 3.913944 4.167132 4.167068 4.761549 3.168369 17 P 1.816418 2.418371 2.418298 2.418350 1.816431 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.913904 3.168389 3.168370 0.000000 10 H 4.167061 2.981312 3.472370 1.093288 0.000000 11 H 4.761520 4.167173 4.167161 1.093293 1.780242 12 H 4.167057 3.472406 2.981298 1.093288 1.780258 13 C 3.168155 3.168274 3.913894 2.966274 3.168393 14 H 2.980851 3.472035 4.166849 3.913969 4.167067 15 H 4.166880 4.167137 4.761551 3.168625 3.472682 16 H 3.472367 2.981333 4.167145 3.168330 2.981260 17 P 2.418296 2.418375 2.418374 1.816398 2.418303 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168500 3.913986 0.000000 14 H 4.167301 4.761508 1.093290 0.000000 15 H 2.981689 4.167351 1.093285 1.780245 0.000000 16 H 3.472381 4.167096 1.093289 1.780235 1.780256 17 P 2.418361 2.418303 1.816418 2.418298 2.418371 16 17 16 H 0.000000 17 P 2.418350 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3090300 3.3089089 3.3087937 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6768243275 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000002 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.827011717 A.U. after 7 cycles NFock= 7 Conv=0.13D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004418 -0.000008039 -0.000012877 2 1 0.000001720 -0.000000079 -0.000000996 3 1 -0.000000800 0.000000758 0.000000027 4 1 0.000000176 -0.000001638 0.000000784 5 6 0.000014816 0.000001968 -0.000000125 6 1 0.000000568 0.000002458 -0.000000008 7 1 -0.000000150 0.000000230 -0.000001248 8 1 -0.000000152 0.000000249 0.000001261 9 6 -0.000007811 0.000015979 0.000000103 10 1 -0.000001742 -0.000000327 -0.000001273 11 1 0.000000599 -0.000000350 -0.000000027 12 1 -0.000001704 -0.000000311 0.000001296 13 6 -0.000004213 -0.000008145 0.000012900 14 1 -0.000000516 0.000000861 0.000000146 15 1 0.000001719 -0.000000382 0.000000823 16 1 -0.000000113 -0.000001432 -0.000000784 17 15 0.000002022 -0.000001801 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015979 RMS 0.000004608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017686 RMS 0.000003645 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 3 4 5 6 7 DE= -1.78D-07 DEPred=-1.62D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.04599 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08507 Eigenvalues --- 0.12002 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.23248 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64820 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15333 -0.16339 0.01005 Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R4 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 R5 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R8 3.43256 -0.00002 -0.00008 0.00000 -0.00008 3.43248 R9 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R12 3.43249 -0.00002 -0.00008 0.00000 -0.00008 3.43241 R13 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R14 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R15 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R16 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 A1 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A2 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00001 0.00000 0.00001 1.91865 A4 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A5 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A6 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A7 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A8 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A9 1.91853 0.00000 0.00001 0.00000 0.00001 1.91853 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A12 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A13 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A14 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A15 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A16 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A17 1.91865 0.00000 0.00001 0.00000 0.00001 1.91866 A18 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A19 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A20 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A21 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A22 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90261 A23 1.91865 0.00000 0.00001 0.00000 0.00001 1.91865 A24 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D2 1.04734 0.00000 0.00000 0.00002 0.00002 1.04736 D3 -1.04721 0.00000 0.00000 0.00001 0.00002 -1.04720 D4 -1.04705 0.00000 0.00000 0.00002 0.00002 -1.04703 D5 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14144 D6 1.04718 0.00000 0.00000 0.00001 0.00002 1.04719 D7 1.04729 0.00000 0.00000 0.00001 0.00002 1.04731 D8 -1.04711 0.00000 0.00000 0.00001 0.00002 -1.04709 D9 3.14152 0.00000 0.00000 0.00001 0.00001 3.14154 D10 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D13 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D14 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D15 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D16 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D19 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D22 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04726 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -1.04734 0.00000 0.00000 -0.00001 -0.00001 -1.04735 D29 1.04689 0.00000 0.00000 -0.00001 -0.00001 1.04688 D30 3.14129 0.00000 0.00000 -0.00001 -0.00001 3.14128 D31 1.04705 0.00000 0.00000 -0.00001 -0.00001 1.04704 D32 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14127 D33 -1.04751 0.00000 0.00000 -0.00001 -0.00001 -1.04752 D34 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D35 -1.04745 0.00000 0.00000 -0.00001 -0.00001 -1.04746 D36 1.04695 0.00000 0.00000 -0.00001 -0.00001 1.04694 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.572875D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345365 0.479196 1.483063 2 1 0 0.747887 0.483709 1.490654 3 1 0 -0.705820 1.511332 1.490555 4 1 0 -0.705656 -0.030354 2.380746 5 6 0 -2.767115 -0.377009 -0.000002 6 1 0 -3.139612 0.650870 0.000016 7 1 0 -3.139816 -0.890861 -0.890135 8 1 0 -3.139818 -0.890894 0.890111 9 6 0 -0.345376 -2.089640 0.000002 10 1 0 -0.705735 -2.612231 -0.890124 11 1 0 0.747883 -2.098478 -0.000003 12 1 0 -0.705727 -2.612227 0.890134 13 6 0 -0.345361 0.479194 -1.483063 14 1 0 -0.705948 1.511283 -1.490637 15 1 0 0.747891 0.483847 -1.490571 16 1 0 -0.705519 -0.030450 -2.380746 17 15 0 -0.950724 -0.377127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780245 0.000000 4 H 1.093292 1.780256 1.780235 0.000000 5 C 2.966048 3.913839 3.168048 3.168240 0.000000 6 H 3.168078 4.166845 2.980846 3.472187 1.093293 7 H 3.913832 4.761495 4.166840 4.167046 1.093292 8 H 3.168234 4.167065 3.472113 2.981219 1.093292 9 C 2.966208 3.168500 3.913907 3.168344 2.966130 10 H 3.913925 4.167249 4.761450 4.167095 3.168253 11 H 3.168450 2.981568 4.167222 3.472446 3.913907 12 H 3.168331 3.472526 4.167042 2.981273 3.168259 13 C 2.966126 3.168313 3.168224 3.913882 2.966048 14 H 3.168299 3.472412 2.981192 4.167044 3.167973 15 H 3.168238 2.981226 3.472192 4.167050 3.913839 16 H 3.913882 4.167072 4.167021 4.761493 3.168316 17 P 1.816377 2.418340 2.418266 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.913841 3.168329 3.168311 0.000000 10 H 4.167006 2.981253 3.472319 1.093291 0.000000 11 H 4.761463 4.167119 4.167107 1.093295 1.780242 12 H 4.167003 3.472355 2.981239 1.093291 1.780258 13 C 3.168096 3.168216 3.913832 2.966208 3.168336 14 H 2.980785 3.471976 4.166790 3.913907 4.167012 15 H 4.166824 4.167087 4.761495 3.168576 3.472645 16 H 3.472324 2.981280 4.167095 3.168269 2.981199 17 P 2.418266 2.418344 2.418344 1.816355 2.418270 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168445 3.913925 0.000000 14 H 4.167252 4.761450 1.093292 0.000000 15 H 2.981643 4.167305 1.093288 1.780245 0.000000 16 H 3.472327 4.167040 1.093292 1.780235 1.780256 17 P 2.418329 2.418271 1.816377 2.418265 2.418341 16 17 16 H 0.000000 17 P 2.418318 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091614 3.3090397 3.3089233 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812272782 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 off. 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_PMe4_OPT_nosymm.chk" B after Tr= 0.000002 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. 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) = -500.827011719 A.U. after 5 cycles NFock= 5 Conv=0.83D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000761 -0.000000530 0.000000038 2 1 0.000000536 0.000000115 -0.000000514 3 1 -0.000000060 -0.000000266 0.000000471 4 1 0.000000849 -0.000000734 0.000000111 5 6 -0.000000721 0.000001843 -0.000000117 6 1 0.000000481 0.000001159 -0.000000010 7 1 -0.000000255 0.000000907 -0.000000115 8 1 -0.000000257 0.000000927 0.000000127 9 6 -0.000002150 0.000000522 0.000000097 10 1 -0.000001110 -0.000000193 -0.000000133 11 1 -0.000000622 -0.000000850 -0.000000024 12 1 -0.000001075 -0.000000179 0.000000154 13 6 0.000000954 -0.000000629 -0.000000017 14 1 0.000000215 -0.000000167 -0.000000303 15 1 0.000000536 -0.000000178 0.000000348 16 1 0.000000571 -0.000000537 -0.000000111 17 15 0.000001348 -0.000001209 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000992 RMS 0.000000303 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 3 4 5 6 7 8 DE= -2.67D-09 DEPred=-2.57D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.71D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.04328 0.04604 0.04604 0.04604 0.08303 Eigenvalues --- 0.08312 0.08313 0.08504 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12068 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.23980 Eigenvalues --- 0.36711 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64785 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11830 -0.13231 0.01491 -0.00090 Iteration 1 RMS(Cart)= 0.00000703 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 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43248 0.00000 0.00000 0.00000 0.00000 3.43248 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43241 0.00000 0.00000 0.00000 0.00000 3.43241 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A16 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A17 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A18 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A19 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A20 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A21 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A22 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A23 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A24 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 -3.14142 0.00000 0.00000 0.00001 0.00002 -3.14141 D2 1.04736 0.00000 0.00000 0.00002 0.00002 1.04738 D3 -1.04720 0.00000 0.00000 0.00001 0.00002 -1.04718 D4 -1.04703 0.00000 0.00000 0.00001 0.00002 -1.04702 D5 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D6 1.04719 0.00000 0.00000 0.00001 0.00002 1.04721 D7 1.04731 0.00000 0.00000 0.00001 0.00002 1.04732 D8 -1.04709 0.00000 0.00000 0.00001 0.00002 -1.04708 D9 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D10 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D13 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D14 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D15 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D16 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D19 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D21 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D22 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D25 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D29 1.04688 0.00000 0.00000 -0.00001 -0.00001 1.04687 D30 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14127 D31 1.04704 0.00000 0.00000 -0.00001 -0.00001 1.04703 D32 3.14127 0.00000 0.00000 -0.00001 -0.00001 3.14125 D33 -1.04752 0.00000 0.00000 -0.00001 -0.00001 -1.04753 D34 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D35 -1.04746 0.00000 0.00000 -0.00001 -0.00001 -1.04747 D36 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-6.515374D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0116 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9307 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0093 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9249 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.011 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.011 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9239 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0103 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9298 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9298 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0099 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0116 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9268 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0098 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9309 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9268 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0105 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0093 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9249 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0116 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9307 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9288 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4661 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4764 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4715 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4661 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4764 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9903 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0094 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9999 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9907 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.991 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9997 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0063 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.994 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9967 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9956 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9989 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9978 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9946 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0021 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0013 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0034 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9999 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9968 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9965 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9995 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9975 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0033 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9997 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0026 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9968 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0002 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9972 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0087 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9817 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.982 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9909 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9813 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0184 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9943 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0153 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345365 0.479196 1.483063 2 1 0 0.747887 0.483709 1.490654 3 1 0 -0.705820 1.511332 1.490555 4 1 0 -0.705656 -0.030354 2.380746 5 6 0 -2.767115 -0.377009 -0.000002 6 1 0 -3.139612 0.650870 0.000016 7 1 0 -3.139816 -0.890861 -0.890135 8 1 0 -3.139818 -0.890894 0.890111 9 6 0 -0.345376 -2.089640 0.000002 10 1 0 -0.705735 -2.612231 -0.890124 11 1 0 0.747883 -2.098478 -0.000003 12 1 0 -0.705727 -2.612227 0.890134 13 6 0 -0.345361 0.479194 -1.483063 14 1 0 -0.705948 1.511283 -1.490637 15 1 0 0.747891 0.483847 -1.490571 16 1 0 -0.705519 -0.030450 -2.380746 17 15 0 -0.950724 -0.377127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780245 0.000000 4 H 1.093292 1.780256 1.780235 0.000000 5 C 2.966048 3.913839 3.168048 3.168240 0.000000 6 H 3.168078 4.166845 2.980846 3.472187 1.093293 7 H 3.913832 4.761495 4.166840 4.167046 1.093292 8 H 3.168234 4.167065 3.472113 2.981219 1.093292 9 C 2.966208 3.168500 3.913907 3.168344 2.966130 10 H 3.913925 4.167249 4.761450 4.167095 3.168253 11 H 3.168450 2.981568 4.167222 3.472446 3.913907 12 H 3.168331 3.472526 4.167042 2.981273 3.168259 13 C 2.966126 3.168313 3.168224 3.913882 2.966048 14 H 3.168299 3.472412 2.981192 4.167044 3.167973 15 H 3.168238 2.981226 3.472192 4.167050 3.913839 16 H 3.913882 4.167072 4.167021 4.761493 3.168316 17 P 1.816377 2.418340 2.418266 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.913841 3.168329 3.168311 0.000000 10 H 4.167006 2.981253 3.472319 1.093291 0.000000 11 H 4.761463 4.167119 4.167107 1.093295 1.780242 12 H 4.167003 3.472355 2.981239 1.093291 1.780258 13 C 3.168096 3.168216 3.913832 2.966208 3.168336 14 H 2.980785 3.471976 4.166790 3.913907 4.167012 15 H 4.166824 4.167087 4.761495 3.168576 3.472645 16 H 3.472324 2.981280 4.167095 3.168269 2.981199 17 P 2.418266 2.418344 2.418344 1.816355 2.418270 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168445 3.913925 0.000000 14 H 4.167252 4.761450 1.093292 0.000000 15 H 2.981643 4.167305 1.093288 1.780245 0.000000 16 H 3.472327 4.167040 1.093292 1.780235 1.780256 17 P 2.418329 2.418271 1.816377 2.418265 2.418341 16 17 16 H 0.000000 17 P 2.418318 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091614 3.3090397 3.3089233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377517 0.377511 0.377514 -0.032272 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001796 0.000786 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001795 -0.000137 5 C -0.032272 0.001668 -0.001796 -0.001795 5.135750 0.377512 6 H -0.001796 0.000006 0.000786 -0.000137 0.377512 0.484064 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032263 -0.001794 0.001668 -0.001795 -0.032268 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001794 0.000785 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001795 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032267 -0.001795 -0.001796 0.001668 -0.032272 -0.001796 14 H -0.001795 -0.000137 0.000785 0.000006 -0.001797 0.000786 15 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 -0.000137 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345296 -0.021434 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032263 0.001668 -0.001794 -0.001795 2 H -0.000029 0.000006 -0.001794 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001795 0.000006 -0.000137 0.000785 5 C 0.377515 0.377515 -0.032268 -0.001796 0.001668 -0.001796 6 H -0.016360 -0.016360 0.001668 0.000006 -0.000029 0.000006 7 H 0.484057 -0.016360 -0.001795 0.000785 0.000006 -0.000137 8 H -0.016360 0.484057 -0.001795 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001795 5.135733 0.377514 0.377515 0.377514 10 H 0.000785 -0.000137 0.377514 0.484051 -0.016361 -0.016359 11 H 0.000006 0.000006 0.377515 -0.016361 0.484051 -0.016361 12 H -0.000137 0.000785 0.377514 -0.016359 -0.016361 0.484051 13 C -0.001795 0.001668 -0.032263 -0.001795 -0.001794 0.001668 14 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001793 -0.000137 0.000784 0.000006 16 H 0.000785 0.000006 -0.001796 0.000785 -0.000137 0.000006 17 P -0.021435 -0.021435 0.345288 -0.021433 -0.021436 -0.021433 13 14 15 16 17 1 C -0.032267 -0.001795 -0.001795 0.001668 0.345291 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021438 3 H -0.001796 0.000785 -0.000137 0.000006 -0.021431 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 5 C -0.032272 -0.001797 0.001668 -0.001794 0.345296 6 H -0.001796 0.000786 0.000006 -0.000137 -0.021434 7 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 8 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 9 C -0.032263 0.001668 -0.001793 -0.001796 0.345288 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021433 11 H -0.001794 0.000006 0.000784 -0.000137 -0.021436 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021433 13 C 5.135742 0.377511 0.377518 0.377514 0.345291 14 H 0.377511 0.484061 -0.016360 -0.016362 -0.021431 15 H 0.377518 -0.016360 0.484052 -0.016359 -0.021438 16 H 0.377514 -0.016362 -0.016359 0.484054 -0.021434 17 P 0.345291 -0.021431 -0.021438 -0.021434 13.150633 Mulliken charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193212 7 H 0.193216 8 H 0.193216 9 C -0.511008 10 H 0.193222 11 H 0.193224 12 H 0.193222 13 C -0.511010 14 H 0.193217 15 H 0.193219 16 H 0.193219 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068637 9 C 0.068661 13 C 0.068645 17 P 0.725412 Electronic spatial extent (au): = 789.9048 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5666 Y= -1.8113 Z= 0.0000 Tot= 4.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9229 YY= -30.5804 ZZ= -31.2639 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6662 YY= -0.9913 ZZ= -1.6749 XY= 1.7219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 82.7609 YYY= 33.4864 ZZZ= 0.0000 XYY= 30.2216 XXY= 10.1527 XXZ= 0.0002 XZZ= 30.8709 YZZ= 13.4090 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0153 YYYY= -259.1635 ZZZZ= -235.0192 XXXY= -31.2032 XXXZ= 0.0000 YYYX= -38.7122 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0005 XXYY= -116.5513 XXZZ= -112.7220 YYZZ= -84.0097 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -7.6036 N-N= 2.626812272782D+02 E-N=-1.693579600076D+03 KE= 4.978543027749D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|KL11 11|15-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9 nosymm||PMe4+ OPT||1,1|C,-0.3453651517 ,0.4791959823,1.4830630648|H,0.7478868296,0.483708952,1.4906544718|H,- 0.7058200791,1.5113318713,1.4905552192|H,-0.7056564081,-0.0303544428,2 .3807464401|C,-2.7671151833,-0.37700893,-0.0000022763|H,-3.139612292,0 .6508703802,0.0000159919|H,-3.1398164861,-0.8908611036,-0.8901349709|H ,-3.1398180951,-0.8908935806,0.8901109518|C,-0.3453762345,-2.089639852 7,0.0000018831|H,-0.7057347125,-2.6122309922,-0.8901243795|H,0.7478829 842,-2.0984777101,-0.0000028856|H,-0.7057266909,-2.6122266201,0.890133 9967|C,-0.3453614497,0.4791941247,-1.4830626733|H,-0.7059480742,1.5112 833785,-1.4906370933|H,0.7478905482,0.4838469139,-1.4905713826|H,-0.70 55190492,-0.030450394,-2.3807462526|P,-0.9507242054,-0.377126997,-0.00 00000255||Version=EM64W-G09RevD.01|HF=-500.8270117|RMSD=8.303e-010|RMS F=6.955e-007|Dipole=0.0000757,-0.0000492,0.|Quadrupole=1.9822235,-0.73 70092,-1.2452143,1.2801555,0.,-0.0000002|PG=C01 [X(C4H12P1)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 16:21:10 2014.