Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5648. 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 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.ch k Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- P(CH3)4 Optimisation -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.00179 -0.20868 -1.20025 H -0.36005 0.79956 -1.20123 H 1.0682 -0.207 -1.19927 H -0.35687 -0.71421 -2.0739 C -1.9618 -0.90162 0. H -2.31848 -1.40566 -0.87386 H -2.31848 -1.40638 0.87344 H -2.31846 0.10719 0.00042 C -0.00179 -0.20868 1.20025 H -0.35871 -0.71291 2.0739 H 1.06821 -0.20895 1.2004 H -0.35821 0.80021 1.2001 C -0.00182 -2.28757 0. H 1.06818 -2.28759 -0.00023 H -0.3583 -2.79191 0.87377 H -0.35868 -2.79204 -0.87354 P -0.4918 -0.90164 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) 1.47 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) 1.47 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) 1.47 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) 1.47 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) 109.4713 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9761 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9761 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0239 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9761 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0239 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9761 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0239 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9761 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9761 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9834 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9834 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0166 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0166 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9834 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9834 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9834 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0166 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9834 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9869 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9869 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0132 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9869 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0131 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9869 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0131 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9869 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9869 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 -0.001795 -0.208681 -1.200250 2 1 0 -0.360046 0.799563 -1.201229 3 1 0 1.068203 -0.207000 -1.199272 4 1 0 -0.356869 -0.714208 -2.073900 5 6 0 -1.961803 -0.901621 0.000000 6 1 0 -2.318476 -1.405655 -0.873862 7 1 0 -2.318476 -1.406384 0.873441 8 1 0 -2.318458 0.107189 0.000421 9 6 0 -0.001795 -0.208681 1.200250 10 1 0 -0.358706 -0.712911 2.073901 11 1 0 1.068205 -0.208947 1.200396 12 1 0 -0.358210 0.800213 1.200105 13 6 0 -0.001820 -2.287575 0.000000 14 1 0 1.068180 -2.287587 -0.000232 15 1 0 -0.358304 -2.791906 0.873767 16 1 0 -0.358682 -2.792040 -0.873536 17 15 0 -0.491803 -0.901639 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 2.400500 2.627281 3.331920 2.629068 0.000000 6 H 2.627982 2.967424 3.607251 2.401269 1.070000 7 H 3.331921 3.606370 4.147802 3.607469 1.070000 8 H 2.628367 2.399734 3.606585 2.970746 1.070000 9 C 2.400500 2.629068 2.627281 3.331921 2.400500 10 H 3.331922 3.607500 3.606339 4.147802 2.628040 11 H 2.628308 2.970656 2.399669 3.606542 3.331921 12 H 2.628042 2.401334 2.967515 3.607296 2.628308 13 C 2.400500 3.331920 2.629067 2.627281 2.400500 14 H 2.628068 3.607314 2.401363 2.967556 3.331921 15 H 3.331921 4.147802 3.607514 3.606324 2.628280 16 H 2.628280 3.606521 2.970612 2.399639 2.628069 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 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 3.331921 2.628366 2.627982 0.000000 10 H 3.606923 2.400563 2.968587 1.070000 0.000000 11 H 4.147802 3.606988 3.606850 1.070000 1.747303 12 H 3.606915 2.969583 2.400436 1.070000 1.747303 13 C 2.628366 2.627982 3.331922 2.400500 2.628307 14 H 3.607003 3.606835 4.147803 2.628279 2.969450 15 H 2.969541 2.400405 3.606894 2.628068 2.400529 16 H 2.400595 2.968630 3.606945 3.331921 3.606960 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628040 3.331921 0.000000 14 H 2.400469 3.606925 1.070000 0.000000 15 H 2.968719 3.606912 1.070000 1.747303 0.000000 16 H 3.606878 4.147803 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855971 -0.160635 -1.184234 2 1 0 1.626668 0.581483 -1.170567 3 1 0 1.298610 -1.134741 -1.174893 4 1 0 0.265689 -0.045571 -2.069235 5 6 0 -0.606017 1.339221 -0.011450 6 1 0 -1.195595 1.456356 -0.896649 7 1 0 -1.229399 1.455995 0.850327 8 1 0 0.165827 2.080118 0.003639 9 6 0 0.810442 -0.160718 1.215835 10 1 0 0.187443 -0.043506 2.077829 11 1 0 1.251323 -1.135629 1.224310 12 1 0 1.582472 0.579996 1.230360 13 6 0 -1.060396 -1.017868 -0.020151 14 1 0 -0.619276 -1.992674 -0.012048 15 1 0 -1.683313 -0.901087 0.841960 16 1 0 -1.650450 -0.900738 -0.905033 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474550 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 311.5993987587 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 6.54D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467831256 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23740 -10.34297 -10.34297 -10.34297 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91051 -4.91050 -4.91050 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94589 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69726 -0.64886 -0.64886 -0.58633 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55996 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08331 -0.08330 -0.05340 Alpha virt. eigenvalues -- -0.05338 -0.02310 -0.02310 -0.02310 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06935 0.06936 0.06936 Alpha virt. eigenvalues -- 0.16272 0.21286 0.21287 0.21287 0.28373 Alpha virt. eigenvalues -- 0.28374 0.38776 0.41748 0.41748 0.41748 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52783 0.52784 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62586 0.62587 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67543 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79327 0.79327 0.81400 Alpha virt. eigenvalues -- 0.81401 1.16012 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28135 1.29807 1.29808 Alpha virt. eigenvalues -- 1.29811 1.45210 1.45211 1.70058 1.70058 Alpha virt. eigenvalues -- 1.70058 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88911 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93663 1.95604 1.95605 2.04697 2.19916 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20590 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38172 2.39855 2.39855 Alpha virt. eigenvalues -- 2.50880 2.50880 2.50881 2.56142 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70423 2.70424 2.78867 Alpha virt. eigenvalues -- 2.78867 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26749 Alpha virt. eigenvalues -- 3.26749 3.26750 3.40193 3.40193 3.50221 Alpha virt. eigenvalues -- 4.41907 4.41908 4.41910 4.46005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121447 0.380269 0.380280 0.380299 -0.090700 -0.010005 2 H 0.380269 0.475492 -0.009166 -0.009162 -0.010018 -0.000554 3 H 0.380280 -0.009166 0.475485 -0.009154 0.006532 0.000172 4 H 0.380299 -0.009162 -0.009154 0.475486 -0.010008 0.000697 5 C -0.090700 -0.010018 0.006532 -0.010008 5.121516 0.380265 6 H -0.010005 -0.000554 0.000172 0.000697 0.380265 0.475468 7 H 0.006532 0.000173 -0.000198 0.000170 0.380272 -0.009162 8 H -0.010018 0.000704 0.000171 -0.000545 0.380310 -0.009156 9 C -0.090716 -0.010013 -0.010013 0.006533 -0.090711 0.006533 10 H 0.006533 0.000170 0.000173 -0.000198 -0.010002 0.000172 11 H -0.010018 -0.000546 0.000704 0.000171 0.006533 -0.000198 12 H -0.010007 0.000697 -0.000554 0.000172 -0.010019 0.000171 13 C -0.090642 0.006532 -0.010015 -0.010015 -0.090723 -0.010013 14 H -0.010003 0.000172 0.000696 -0.000553 0.006532 0.000171 15 H 0.006531 -0.000198 0.000170 0.000173 -0.010024 -0.000549 16 H -0.010023 0.000172 -0.000546 0.000704 -0.010007 0.000701 17 P 0.446616 -0.025081 -0.025098 -0.025138 0.446623 -0.025084 7 8 9 10 11 12 1 C 0.006532 -0.010018 -0.090716 0.006533 -0.010018 -0.010007 2 H 0.000173 0.000704 -0.010013 0.000170 -0.000546 0.000697 3 H -0.000198 0.000171 -0.010013 0.000173 0.000704 -0.000554 4 H 0.000170 -0.000545 0.006533 -0.000198 0.000171 0.000172 5 C 0.380272 0.380310 -0.090711 -0.010002 0.006533 -0.010019 6 H -0.009162 -0.009156 0.006533 0.000172 -0.000198 0.000171 7 H 0.475473 -0.009156 -0.010021 0.000701 0.000171 -0.000548 8 H -0.009156 0.475481 -0.010006 -0.000550 0.000172 0.000701 9 C -0.010021 -0.010006 5.121554 0.380289 0.380298 0.380250 10 H 0.000701 -0.000550 0.380289 0.475474 -0.009154 -0.009158 11 H 0.000171 0.000172 0.380298 -0.009154 0.475491 -0.009161 12 H -0.000548 0.000701 0.380250 -0.009158 -0.009161 0.475441 13 C -0.010006 0.006533 -0.090651 -0.010020 -0.010009 0.006531 14 H 0.000172 -0.000198 -0.010015 -0.000548 0.000700 0.000171 15 H 0.000701 0.000171 -0.010011 0.000701 -0.000551 0.000172 16 H -0.000551 0.000172 0.006533 0.000171 0.000172 -0.000198 17 P -0.025090 -0.025153 0.446606 -0.025136 -0.025141 -0.025052 13 14 15 16 17 1 C -0.090642 -0.010003 0.006531 -0.010023 0.446616 2 H 0.006532 0.000172 -0.000198 0.000172 -0.025081 3 H -0.010015 0.000696 0.000170 -0.000546 -0.025098 4 H -0.010015 -0.000553 0.000173 0.000704 -0.025138 5 C -0.090723 0.006532 -0.010024 -0.010007 0.446623 6 H -0.010013 0.000171 -0.000549 0.000701 -0.025084 7 H -0.010006 0.000172 0.000701 -0.000551 -0.025090 8 H 0.006533 -0.000198 0.000171 0.000172 -0.025153 9 C -0.090651 -0.010015 -0.010011 0.006533 0.446606 10 H -0.010020 -0.000548 0.000701 0.000171 -0.025136 11 H -0.010009 0.000700 -0.000551 0.000172 -0.025141 12 H 0.006531 0.000171 0.000172 -0.000198 -0.025052 13 C 5.121464 0.380276 0.380270 0.380295 0.446625 14 H 0.380276 0.475476 -0.009155 -0.009159 -0.025120 15 H 0.380270 -0.009155 0.475461 -0.009165 -0.025074 16 H 0.380295 -0.009159 -0.009165 0.475507 -0.025130 17 P 0.446625 -0.025120 -0.025074 -0.025130 13.333648 Mulliken charges: 1 1 C -0.396375 2 H 0.200356 3 H 0.200361 4 H 0.200366 5 C -0.396373 6 H 0.200372 7 H 0.200370 8 H 0.200366 9 C -0.396439 10 H 0.200381 11 H 0.200364 12 H 0.200391 13 C -0.396433 14 H 0.200385 15 H 0.200377 16 H 0.200353 17 P 0.181177 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204708 5 C 0.204735 9 C 0.204697 13 C 0.204682 17 P 0.181177 Electronic spatial extent (au): = 442.8987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8770 YY= -31.8771 ZZ= -31.8771 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1874 YYY= -0.9868 ZZZ= -0.1012 XYY= 1.5868 XXY= 0.6458 XXZ= 0.0711 XZZ= -1.7744 YZZ= 0.3414 YYZ= 0.0311 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5224 YYYY= -175.1965 ZZZZ= -175.5791 XXXY= 2.0097 XXXZ= -0.1916 YYYX= -0.9490 YYYZ= -0.0241 ZZZX= 0.0989 ZZZY= -0.0545 XXYY= -57.2063 XXZZ= -56.8240 YYZZ= -62.1487 XXYZ= 0.0786 YYXZ= 0.0931 ZZXY= -1.0607 N-N= 3.115993987587D+02 E-N=-1.793977894677D+03 KE= 5.019523749695D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.104229493 0.147371571 -0.255186604 2 1 -0.000026763 0.017962634 -0.010450098 3 1 0.016977831 0.006019376 -0.010438454 4 1 0.000014649 -0.000008215 -0.020833118 5 6 -0.312541501 -0.000116490 0.000027058 6 1 -0.017034046 -0.005930602 -0.010400532 7 1 -0.017048790 -0.005919789 0.010391689 8 1 -0.017010226 0.011996164 -0.000019344 9 6 0.104201330 0.147348848 0.255118136 10 1 -0.000008742 0.000025559 0.020840927 11 1 0.016982515 0.006008334 0.010455156 12 1 0.000012674 0.018027835 0.010512006 13 6 0.104078479 -0.294690133 0.000035008 14 1 0.016996263 -0.012050918 -0.000007542 15 1 0.000101795 -0.018067499 0.010417534 16 1 0.000065842 -0.017994968 -0.010395474 17 15 0.000009195 0.000018292 -0.000066346 ------------------------------------------------------------------- Cartesian Forces: Max 0.312541501 RMS 0.088108494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363638893 RMS 0.080842046 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 --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 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 0.16656 0.16656 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 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19101708D-01 EMin= 5.52951955D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07293220 RMS(Int)= 0.00005695 Iteration 2 RMS(Cart)= 0.00004340 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01695 0.00000 0.01115 0.01115 2.03316 R2 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R3 2.02201 0.01701 0.00000 0.01119 0.01119 2.03320 R4 2.77790 0.36360 0.00000 0.14629 0.14629 2.92419 R5 2.02201 0.01697 0.00000 0.01117 0.01117 2.03317 R6 2.02201 0.01696 0.00000 0.01116 0.01116 2.03317 R7 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R8 2.77790 0.36363 0.00000 0.14631 0.14631 2.92420 R9 2.02201 0.01701 0.00000 0.01119 0.01119 2.03320 R10 2.02201 0.01698 0.00000 0.01118 0.01118 2.03318 R11 2.02201 0.01699 0.00000 0.01118 0.01118 2.03319 R12 2.77790 0.36364 0.00000 0.14631 0.14631 2.92421 R13 2.02201 0.01700 0.00000 0.01119 0.01119 2.03319 R14 2.02201 0.01699 0.00000 0.01118 0.01118 2.03319 R15 2.02201 0.01695 0.00000 0.01116 0.01116 2.03316 R16 2.77790 0.36361 0.00000 0.14630 0.14630 2.92420 A1 1.91063 -0.01215 0.00000 -0.01093 -0.01099 1.89964 A2 1.91063 -0.01217 0.00000 -0.01095 -0.01101 1.89962 A3 1.91063 0.01216 0.00000 0.01093 0.01087 1.92150 A4 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89962 A5 1.91063 0.01220 0.00000 0.01097 0.01091 1.92154 A6 1.91063 0.01215 0.00000 0.01093 0.01086 1.92150 A7 1.91063 -0.01218 0.00000 -0.01095 -0.01101 1.89963 A8 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A9 1.91063 0.01221 0.00000 0.01098 0.01092 1.92155 A10 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A11 1.91063 0.01225 0.00000 0.01102 0.01095 1.92159 A12 1.91063 0.01213 0.00000 0.01091 0.01085 1.92148 A13 1.91063 -0.01218 0.00000 -0.01096 -0.01102 1.89961 A14 1.91063 -0.01223 0.00000 -0.01100 -0.01106 1.89957 A15 1.91063 0.01214 0.00000 0.01092 0.01086 1.92149 A16 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A17 1.91063 0.01219 0.00000 0.01096 0.01090 1.92153 A18 1.91063 0.01228 0.00000 0.01105 0.01098 1.92162 A19 1.91063 -0.01223 0.00000 -0.01100 -0.01106 1.89958 A20 1.91063 -0.01219 0.00000 -0.01096 -0.01103 1.89961 A21 1.91063 0.01216 0.00000 0.01093 0.01087 1.92150 A22 1.91063 -0.01216 0.00000 -0.01093 -0.01099 1.89964 A23 1.91063 0.01227 0.00000 0.01104 0.01098 1.92161 A24 1.91063 0.01214 0.00000 0.01092 0.01086 1.92149 A25 1.91063 -0.00005 0.00000 -0.00004 -0.00004 1.91059 A26 1.91063 0.00008 0.00000 0.00007 0.00007 1.91071 A27 1.91063 -0.00004 0.00000 -0.00004 -0.00004 1.91060 A28 1.91063 -0.00003 0.00000 -0.00003 -0.00003 1.91060 A29 1.91063 0.00008 0.00000 0.00008 0.00008 1.91071 A30 1.91063 -0.00005 0.00000 -0.00004 -0.00004 1.91059 D1 1.04526 -0.00004 0.00000 -0.00004 -0.00004 1.04522 D2 -1.04914 -0.00002 0.00000 -0.00002 -0.00002 -1.04916 D3 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D4 3.13965 -0.00001 0.00000 -0.00001 -0.00001 3.13964 D5 1.04526 0.00001 0.00000 0.00001 0.00001 1.04526 D6 -1.04914 0.00004 0.00000 0.00004 0.00004 -1.04910 D7 -1.04914 -0.00002 0.00000 -0.00001 -0.00001 -1.04915 D8 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D9 1.04526 0.00003 0.00000 0.00003 0.00003 1.04529 D10 1.04678 -0.00006 0.00000 -0.00005 -0.00005 1.04673 D11 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14117 D12 -1.04761 -0.00003 0.00000 -0.00003 -0.00003 -1.04764 D13 3.14118 0.00001 0.00000 0.00001 0.00001 3.14119 D14 -1.04761 0.00006 0.00000 0.00006 0.00006 -1.04755 D15 1.04678 0.00004 0.00000 0.00004 0.00004 1.04682 D16 -1.04761 -0.00001 0.00000 -0.00001 -0.00001 -1.04762 D17 1.04678 0.00004 0.00000 0.00004 0.00004 1.04682 D18 3.14118 0.00001 0.00000 0.00002 0.00002 3.14119 D19 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D20 1.04691 0.00003 0.00000 0.00003 0.00003 1.04693 D21 -1.04749 -0.00003 0.00000 -0.00002 -0.00002 -1.04751 D22 -1.04749 -0.00002 0.00000 -0.00002 -0.00002 -1.04750 D23 3.14130 0.00001 0.00000 0.00000 0.00000 3.14131 D24 1.04691 -0.00005 0.00000 -0.00004 -0.00004 1.04686 D25 1.04691 0.00002 0.00000 0.00002 0.00002 1.04693 D26 -1.04749 0.00005 0.00000 0.00005 0.00005 -1.04744 D27 3.14130 -0.00001 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00001 0.00000 0.00001 0.00001 1.04697 D29 3.14136 -0.00002 0.00000 -0.00002 -0.00002 3.14134 D30 -1.04743 -0.00004 0.00000 -0.00003 -0.00003 -1.04746 D31 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14136 D32 -1.04743 -0.00003 0.00000 -0.00003 -0.00003 -1.04746 D33 1.04697 -0.00005 0.00000 -0.00005 -0.00005 1.04692 D34 -1.04743 0.00006 0.00000 0.00005 0.00005 -1.04737 D35 1.04697 0.00003 0.00000 0.00003 0.00003 1.04700 D36 3.14136 0.00001 0.00000 0.00001 0.00001 3.14138 Item Value Threshold Converged? Maximum Force 0.363639 0.000450 NO RMS Force 0.080842 0.000300 NO Maximum Displacement 0.171027 0.001800 NO RMS Displacement 0.072929 0.001200 NO Predicted change in Energy=-1.802951D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023981 -0.172236 -1.263499 2 1 0 -0.330723 0.843454 -1.274649 3 1 0 1.099828 -0.164691 -1.272711 4 1 0 -0.327556 -0.672765 -2.148655 5 6 0 -2.039228 -0.901569 -0.000010 6 1 0 -2.408937 -1.406368 -0.875266 7 1 0 -2.408980 -1.407069 0.874819 8 1 0 -2.408802 0.108878 0.000386 9 6 0 0.023988 -0.172214 1.263491 10 1 0 -0.329386 -0.671441 2.148653 11 1 0 1.099838 -0.166635 1.273824 12 1 0 -0.328827 0.844160 1.273608 13 6 0 0.024043 -2.360545 0.000012 14 1 0 1.099899 -2.372208 -0.000234 15 1 0 -0.328781 -2.877474 0.875165 16 1 0 -0.329210 -2.877509 -0.874932 17 15 0 -0.491805 -0.901641 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075902 0.000000 3 H 1.075912 1.750095 0.000000 4 H 1.075923 1.750090 1.750097 0.000000 5 C 2.526887 2.754777 3.466472 2.756601 0.000000 6 H 2.755521 3.088718 3.743148 2.547910 1.075908 7 H 3.466484 3.742221 4.297339 3.743384 1.075906 8 H 2.755878 2.546316 3.742472 3.092075 1.075913 9 C 2.526990 2.756729 2.754961 3.466537 2.526906 10 H 3.466533 3.743515 3.742349 4.297309 2.755589 11 H 2.755994 3.092167 2.546536 3.742591 3.466484 12 H 2.755802 2.548258 3.089106 3.743387 2.755929 13 C 2.526886 3.466443 2.756612 2.754813 2.526994 14 H 2.755597 3.743166 2.548005 3.088924 3.466540 15 H 3.466502 4.297326 3.743460 3.742223 2.756041 16 H 2.755763 3.742371 3.091886 2.546227 2.755719 17 P 1.547414 2.167032 2.167067 2.167043 1.547422 6 7 8 9 10 6 H 0.000000 7 H 1.750085 0.000000 8 H 1.750067 1.750066 0.000000 9 C 3.466488 2.755950 2.755524 0.000000 10 H 3.742825 2.547256 3.089971 1.075923 0.000000 11 H 4.297328 3.742951 3.742740 1.075914 1.750096 12 H 3.742912 3.090971 2.547161 1.075917 1.750072 13 C 2.756077 2.755722 3.466524 2.526890 2.755838 14 H 3.743055 3.742919 4.297298 2.755823 3.090822 15 H 3.091151 2.547414 3.742997 2.755662 2.547225 16 H 2.547454 3.090189 3.742913 3.466443 3.742834 17 P 2.167079 2.167101 2.167031 1.547423 2.167046 11 12 13 14 15 11 H 0.000000 12 H 1.750082 0.000000 13 C 2.755572 3.466511 0.000000 14 H 2.547112 3.742854 1.075919 0.000000 15 H 3.090070 3.742902 1.075916 1.750070 0.000000 16 H 3.742749 4.297331 1.075903 1.750080 1.750098 17 P 2.167070 2.167133 1.547418 2.167047 2.167121 16 17 16 H 0.000000 17 P 2.167025 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619586 -1.024821 0.979972 2 1 0 1.320880 -0.534983 1.632512 3 1 0 -0.151956 -1.478644 1.576927 4 1 0 1.133893 -1.795299 0.432740 5 6 0 1.121569 0.645380 -0.848579 6 1 0 1.641886 -0.110673 -1.410035 7 1 0 0.701526 1.360058 -1.534417 8 1 0 1.825177 1.149312 -0.209378 9 6 0 -0.737825 1.099132 0.801273 10 1 0 -1.172582 1.817833 0.128915 11 1 0 -1.520717 0.661057 1.395210 12 1 0 -0.049029 1.606295 1.453917 13 6 0 -1.003331 -0.719693 -0.932668 14 1 0 -1.787985 -1.172626 -0.352346 15 1 0 -1.440748 -0.015756 -1.618767 16 1 0 -0.500358 -1.486556 -1.495257 17 15 0 0.000001 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143919 4.4143661 4.4140457 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 298.6620978840 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.627472 0.398085 0.606253 0.283309 Ang= 102.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 9904 IAlg= 4 N= 139 NDim= 139 NE2= 1930895 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642638512 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.063628187 0.090017322 -0.156104448 2 1 -0.000601191 0.013438728 -0.006725980 3 1 0.012897214 0.003869952 -0.006709936 4 1 -0.000519371 -0.000786110 -0.014935013 5 6 -0.190948074 -0.000088821 0.000087682 6 1 -0.011683285 -0.004736957 -0.008295229 7 1 -0.011649243 -0.004721999 0.008150976 8 1 -0.011677762 0.009609232 -0.000039773 9 6 0.063663639 0.090104738 0.155880101 10 1 -0.000600631 -0.000931435 0.015070335 11 1 0.012807310 0.003832241 0.006814706 12 1 -0.000618910 0.013404189 0.006765957 13 6 0.063677021 -0.179889330 -0.000018146 14 1 0.012829470 -0.007826673 0.000081954 15 1 -0.000608119 -0.012690184 0.008259328 16 1 -0.000671744 -0.012655042 -0.008269800 17 15 0.000075490 0.000050146 -0.000012713 ------------------------------------------------------------------- Cartesian Forces: Max 0.190948074 RMS 0.053976775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225981844 RMS 0.050323343 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= -1.75D-01 DEPred=-1.80D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-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)= 0.10497083 RMS(Int)= 0.02048592 Iteration 2 RMS(Cart)= 0.04092294 RMS(Int)= 0.00019086 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.01296 0.02230 0.00000 0.02230 2.05546 R2 2.03318 0.01296 0.02235 0.00000 0.02235 2.05553 R3 2.03320 0.01284 0.02239 0.00000 0.02239 2.05558 R4 2.92419 0.22598 0.29258 0.00000 0.29258 3.21677 R5 2.03317 0.01298 0.02233 0.00000 0.02233 2.05550 R6 2.03317 0.01287 0.02232 0.00000 0.02232 2.05549 R7 2.03318 0.01302 0.02235 0.00000 0.02235 2.05553 R8 2.92420 0.22596 0.29261 0.00000 0.29261 3.21682 R9 2.03320 0.01301 0.02239 0.00000 0.02239 2.05559 R10 2.03318 0.01290 0.02235 0.00000 0.02235 2.05554 R11 2.03319 0.01294 0.02236 0.00000 0.02236 2.05555 R12 2.92421 0.22591 0.29262 0.00000 0.29262 3.21682 R13 2.03319 0.01293 0.02237 0.00000 0.02237 2.05556 R14 2.03319 0.01301 0.02236 0.00000 0.02236 2.05554 R15 2.03316 0.01302 0.02231 0.00000 0.02231 2.05547 R16 2.92420 0.22595 0.29260 0.00000 0.29260 3.21679 A1 1.89964 -0.00775 -0.02198 0.00000 -0.02232 1.87732 A2 1.89962 -0.00779 -0.02203 0.00000 -0.02236 1.87726 A3 1.92150 0.00758 0.02174 0.00000 0.02138 1.94288 A4 1.89962 -0.00779 -0.02203 0.00000 -0.02237 1.87725 A5 1.92154 0.00756 0.02182 0.00000 0.02145 1.94300 A6 1.92150 0.00767 0.02173 0.00000 0.02137 1.94286 A7 1.89963 -0.00782 -0.02202 0.00000 -0.02236 1.87727 A8 1.89959 -0.00782 -0.02209 0.00000 -0.02243 1.87716 A9 1.92155 0.00766 0.02184 0.00000 0.02147 1.94303 A10 1.89959 -0.00780 -0.02209 0.00000 -0.02243 1.87716 A11 1.92159 0.00762 0.02191 0.00000 0.02154 1.94313 A12 1.92148 0.00763 0.02170 0.00000 0.02133 1.94282 A13 1.89961 -0.00783 -0.02204 0.00000 -0.02238 1.87723 A14 1.89957 -0.00777 -0.02213 0.00000 -0.02247 1.87710 A15 1.92149 0.00763 0.02172 0.00000 0.02135 1.94284 A16 1.89960 -0.00777 -0.02207 0.00000 -0.02241 1.87719 A17 1.92153 0.00761 0.02180 0.00000 0.02144 1.94297 A18 1.92162 0.00760 0.02197 0.00000 0.02160 1.94322 A19 1.89958 -0.00787 -0.02212 0.00000 -0.02246 1.87712 A20 1.89961 -0.00778 -0.02205 0.00000 -0.02239 1.87722 A21 1.92150 0.00760 0.02174 0.00000 0.02138 1.94288 A22 1.89964 -0.00789 -0.02198 0.00000 -0.02233 1.87731 A23 1.92161 0.00774 0.02195 0.00000 0.02159 1.94319 A24 1.92149 0.00767 0.02171 0.00000 0.02135 1.94284 A25 1.91059 -0.00001 -0.00008 0.00000 -0.00008 1.91051 A26 1.91071 0.00000 0.00015 0.00000 0.00015 1.91085 A27 1.91060 0.00003 -0.00007 0.00000 -0.00007 1.91052 A28 1.91060 0.00001 -0.00006 0.00000 -0.00006 1.91055 A29 1.91071 -0.00001 0.00015 0.00000 0.00015 1.91086 A30 1.91059 -0.00003 -0.00008 0.00000 -0.00008 1.91051 D1 1.04522 0.00002 -0.00008 0.00000 -0.00008 1.04514 D2 -1.04916 0.00001 -0.00005 0.00000 -0.00005 -1.04921 D3 3.13966 0.00002 0.00001 0.00000 0.00001 3.13967 D4 3.13964 0.00001 -0.00002 0.00000 -0.00002 3.13963 D5 1.04526 0.00000 0.00001 0.00000 0.00001 1.04528 D6 -1.04910 0.00001 0.00007 0.00000 0.00007 -1.04903 D7 -1.04915 0.00001 -0.00003 0.00000 -0.00003 -1.04918 D8 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D9 1.04529 0.00001 0.00006 0.00000 0.00006 1.04535 D10 1.04673 0.00001 -0.00011 0.00000 -0.00011 1.04662 D11 3.14117 0.00001 -0.00001 0.00000 -0.00001 3.14115 D12 -1.04764 -0.00002 -0.00006 0.00000 -0.00006 -1.04770 D13 3.14119 0.00001 0.00003 0.00000 0.00003 3.14122 D14 -1.04755 0.00001 0.00012 0.00000 0.00012 -1.04743 D15 1.04682 -0.00002 0.00008 0.00000 0.00008 1.04690 D16 -1.04762 0.00002 -0.00002 0.00000 -0.00002 -1.04764 D17 1.04682 0.00002 0.00008 0.00000 0.00008 1.04690 D18 3.14119 -0.00001 0.00003 0.00000 0.00003 3.14122 D19 3.14131 0.00002 0.00001 0.00000 0.00001 3.14131 D20 1.04693 0.00002 0.00005 0.00000 0.00005 1.04699 D21 -1.04751 0.00004 -0.00005 0.00000 -0.00005 -1.04756 D22 -1.04750 -0.00002 -0.00004 0.00000 -0.00004 -1.04754 D23 3.14131 -0.00002 0.00001 0.00000 0.00001 3.14131 D24 1.04686 0.00000 -0.00009 0.00000 -0.00009 1.04677 D25 1.04693 0.00000 0.00005 0.00000 0.00005 1.04698 D26 -1.04744 0.00000 0.00009 0.00000 0.00009 -1.04735 D27 3.14130 0.00002 0.00000 0.00000 0.00000 3.14130 D28 1.04697 0.00002 0.00001 0.00000 0.00001 1.04699 D29 3.14134 0.00003 -0.00004 0.00000 -0.00004 3.14130 D30 -1.04746 0.00002 -0.00007 0.00000 -0.00007 -1.04753 D31 3.14136 -0.00001 -0.00001 0.00000 -0.00001 3.14134 D32 -1.04746 0.00000 -0.00006 0.00000 -0.00007 -1.04752 D33 1.04692 -0.00001 -0.00009 0.00000 -0.00009 1.04683 D34 -1.04737 -0.00002 0.00011 0.00000 0.00011 -1.04726 D35 1.04700 -0.00001 0.00006 0.00000 0.00006 1.04705 D36 3.14138 -0.00002 0.00003 0.00000 0.00003 3.14141 Item Value Threshold Converged? Maximum Force 0.225982 0.000450 NO RMS Force 0.050323 0.000300 NO Maximum Displacement 0.341790 0.001800 NO RMS Displacement 0.145765 0.001200 NO Predicted change in Energy=-1.074322D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075524 -0.099359 -1.390005 2 1 0 -0.271969 0.930864 -1.421488 3 1 0 1.162688 -0.080096 -1.419589 4 1 0 -0.268821 -0.589725 -2.297864 5 6 0 -2.194077 -0.901448 -0.000032 6 1 0 -2.589720 -1.407596 -0.877772 7 1 0 -2.589847 -1.408243 0.877269 8 1 0 -2.589352 0.111930 0.000314 9 6 0 0.075545 -0.099291 1.389983 10 1 0 -0.270634 -0.588345 2.297854 11 1 0 1.162717 -0.082030 1.420679 12 1 0 -0.269948 0.931679 1.420615 13 6 0 0.075787 -2.506479 0.000039 14 1 0 1.162983 -2.541429 -0.000236 15 1 0 -0.269593 -3.048412 0.877658 16 1 0 -0.270128 -3.048249 -0.877423 17 15 0 -0.491810 -0.901643 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087705 0.000000 3 H 1.087737 1.755074 0.000000 4 H 1.087769 1.755060 1.755081 0.000000 5 C 2.779652 3.012044 3.735992 3.013937 0.000000 6 H 3.012872 3.337063 4.017013 2.841152 1.087725 7 H 3.736028 4.016000 4.595764 4.017287 1.087718 8 H 3.013170 2.839443 4.016317 3.340479 1.087740 9 C 2.779988 3.014358 3.012630 3.736218 2.779709 10 H 3.736206 4.017649 4.016480 4.595718 3.012963 11 H 3.013674 3.340987 2.840268 4.016792 3.736032 12 H 3.013631 2.842104 3.338097 4.017680 3.013448 13 C 2.779650 3.735907 3.013973 3.012152 2.780001 14 H 3.012928 4.016947 2.841254 3.337410 3.736227 15 H 3.736083 4.595728 4.017421 4.016103 3.013873 16 H 3.013001 4.016137 3.340186 2.839366 3.013329 17 P 1.702243 2.329598 2.329705 2.329630 1.702267 6 7 8 9 10 6 H 0.000000 7 H 1.755041 0.000000 8 H 1.754991 1.754985 0.000000 9 C 3.736042 3.013394 3.012884 0.000000 10 H 4.016707 2.840606 3.338492 1.087770 0.000000 11 H 4.595736 4.016948 4.016601 1.087742 1.755075 12 H 4.016981 3.339520 2.840577 1.087752 1.755000 13 C 3.013806 3.013513 3.736179 2.779658 3.013171 14 H 4.017266 4.017195 4.595686 3.013183 3.339314 15 H 3.340180 2.841431 4.017309 3.013123 2.840578 16 H 2.841171 3.339110 4.016958 3.735903 4.016654 17 P 2.329741 2.329809 2.329595 1.702270 2.329641 11 12 13 14 15 11 H 0.000000 12 H 1.755032 0.000000 13 C 3.012904 3.736108 0.000000 14 H 2.840360 4.016789 1.087758 0.000000 15 H 3.338533 4.016955 1.087747 1.754994 0.000000 16 H 4.016562 4.595738 1.087709 1.755030 1.755081 17 P 2.329714 2.329904 1.702253 2.329643 2.329868 16 17 16 H 0.000000 17 P 2.329576 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692930 -1.126325 1.071853 2 1 0 1.406749 -0.649290 1.739686 3 1 0 -0.065284 -1.603650 1.688656 4 1 0 1.220390 -1.911145 0.534187 5 6 0 1.225490 0.719070 -0.937465 6 1 0 1.766708 -0.024314 -1.518507 7 1 0 0.815097 1.445724 -1.635091 8 1 0 1.949148 1.237120 -0.312069 9 6 0 -0.814110 1.202503 0.888215 10 1 0 -1.269082 1.939961 0.230645 11 1 0 -1.605875 0.774979 1.499374 12 1 0 -0.135079 1.730986 1.553668 13 6 0 -1.104312 -0.795255 -1.022608 14 1 0 -1.901938 -1.266808 -0.452830 15 1 0 -1.566383 -0.101781 -1.721734 16 1 0 -0.614485 -1.571742 -1.605916 17 15 0 0.000003 0.000000 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7031139 3.7030475 3.7022307 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0398490481 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.11D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001241 -0.002376 -0.002748 Ang= -0.44 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803188118 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018458821 0.026059877 -0.045316522 2 1 -0.001483377 0.004464527 -0.000131435 3 1 0.004673042 0.000044254 -0.000007584 4 1 -0.001491934 -0.002096582 -0.003851070 5 6 -0.055399723 -0.000055835 0.000030706 6 1 -0.001671629 -0.002113706 -0.003851503 7 1 -0.001652582 -0.002167656 0.003760378 8 1 -0.001702936 0.004354550 -0.000035251 9 6 0.018460062 0.026117342 0.045215917 10 1 -0.001520356 -0.002151330 0.003861013 11 1 0.004669222 0.000066369 0.000097766 12 1 -0.001455553 0.004421807 0.000140978 13 6 0.018455136 -0.052075255 0.000021470 14 1 0.004646491 -0.000174615 0.000039586 15 1 -0.001508102 -0.002370926 0.003746869 16 1 -0.001487545 -0.002372880 -0.003797193 17 15 0.000010963 0.000050061 0.000075873 ------------------------------------------------------------------- Cartesian Forces: Max 0.055399723 RMS 0.015670949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060436142 RMS 0.013462703 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 --- 0.05530 0.05530 0.05530 0.05530 0.08943 Eigenvalues --- 0.08943 0.08943 0.08944 0.08944 0.08944 Eigenvalues --- 0.08944 0.08944 0.09069 0.09069 0.09070 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 0.16326 0.16654 0.16657 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 --- 0.37375 0.56257 0.87536 0.87536 0.87536 RFO step: Lambda=-5.34553850D-04 EMin= 5.52951954D-02 Quartic linear search produced a step of 0.73311. Iteration 1 RMS(Cart)= 0.09725623 RMS(Int)= 0.00335534 Iteration 2 RMS(Cart)= 0.00674084 RMS(Int)= 0.00010704 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00471 0.01635 0.00890 0.02525 2.08071 R2 2.05553 0.00466 0.01638 0.00868 0.02506 2.08058 R3 2.05558 0.00464 0.01641 0.00886 0.02527 2.08086 R4 3.21677 0.06040 0.21450 0.00060 0.21510 3.43187 R5 2.05550 0.00469 0.01637 0.00880 0.02517 2.08067 R6 2.05549 0.00466 0.01636 0.00884 0.02520 2.08069 R7 2.05553 0.00467 0.01638 0.00860 0.02498 2.08051 R8 3.21682 0.06043 0.21452 0.00068 0.21520 3.43202 R9 2.05559 0.00466 0.01641 0.00862 0.02504 2.08062 R10 2.05554 0.00468 0.01639 0.00888 0.02527 2.08081 R11 2.05555 0.00466 0.01640 0.00875 0.02514 2.08069 R12 3.21682 0.06040 0.21452 0.00066 0.21518 3.43201 R13 2.05556 0.00466 0.01640 0.00875 0.02515 2.08072 R14 2.05554 0.00468 0.01639 0.00868 0.02508 2.08062 R15 2.05547 0.00471 0.01636 0.00880 0.02516 2.08063 R16 3.21679 0.06044 0.21451 0.00070 0.21521 3.43200 A1 1.87732 0.00005 -0.01637 0.00740 -0.00915 1.86817 A2 1.87726 0.00001 -0.01640 0.00712 -0.00947 1.86779 A3 1.94288 0.00004 0.01567 -0.00606 0.00940 1.95229 A4 1.87725 0.00009 -0.01640 0.00801 -0.00857 1.86868 A5 1.94300 -0.00015 0.01573 -0.00788 0.00765 1.95064 A6 1.94286 -0.00003 0.01566 -0.00719 0.00827 1.95113 A7 1.87727 0.00007 -0.01639 0.00806 -0.00853 1.86874 A8 1.87716 -0.00002 -0.01644 0.00674 -0.00989 1.86727 A9 1.94303 -0.00004 0.01574 -0.00713 0.00840 1.95143 A10 1.87716 0.00003 -0.01644 0.00726 -0.00937 1.86779 A11 1.94313 -0.00006 0.01579 -0.00705 0.00854 1.95166 A12 1.94282 0.00003 0.01564 -0.00651 0.00893 1.95175 A13 1.87723 0.00006 -0.01641 0.00781 -0.00878 1.86845 A14 1.87710 0.00003 -0.01647 0.00719 -0.00948 1.86762 A15 1.94284 -0.00008 0.01565 -0.00752 0.00793 1.95078 A16 1.87719 0.00000 -0.01643 0.00678 -0.00984 1.86735 A17 1.94297 -0.00005 0.01572 -0.00714 0.00837 1.95134 A18 1.94322 0.00005 0.01584 -0.00577 0.00985 1.95307 A19 1.87712 -0.00003 -0.01647 0.00697 -0.00969 1.86742 A20 1.87722 -0.00002 -0.01641 0.00668 -0.00992 1.86730 A21 1.94288 0.00001 0.01567 -0.00646 0.00901 1.95189 A22 1.87731 -0.00004 -0.01637 0.00712 -0.00945 1.86787 A23 1.94319 0.00003 0.01582 -0.00650 0.00911 1.95231 A24 1.94284 0.00004 0.01565 -0.00652 0.00892 1.95176 A25 1.91051 -0.00001 -0.00006 -0.00011 -0.00017 1.91034 A26 1.91085 -0.00002 0.00011 0.00003 0.00014 1.91099 A27 1.91052 0.00002 -0.00005 -0.00028 -0.00034 1.91019 A28 1.91055 0.00006 -0.00004 0.00070 0.00066 1.91120 A29 1.91086 -0.00003 0.00011 -0.00010 0.00001 1.91087 A30 1.91051 -0.00002 -0.00006 -0.00023 -0.00030 1.91021 D1 1.04514 0.00004 -0.00006 0.00034 0.00029 1.04543 D2 -1.04921 -0.00002 -0.00003 -0.00046 -0.00050 -1.04970 D3 3.13967 0.00001 0.00001 -0.00002 -0.00001 3.13966 D4 3.13963 0.00003 -0.00001 0.00031 0.00029 3.13992 D5 1.04528 -0.00003 0.00001 -0.00050 -0.00049 1.04479 D6 -1.04903 0.00000 0.00005 -0.00006 0.00000 -1.04903 D7 -1.04918 0.00002 -0.00002 0.00028 0.00025 -1.04892 D8 3.13966 -0.00003 0.00000 -0.00053 -0.00053 3.13913 D9 1.04535 0.00000 0.00005 -0.00009 -0.00004 1.04531 D10 1.04662 -0.00003 -0.00008 -0.00098 -0.00106 1.04556 D11 3.14115 -0.00002 -0.00001 -0.00059 -0.00060 3.14056 D12 -1.04770 -0.00003 -0.00004 -0.00051 -0.00055 -1.04826 D13 3.14122 -0.00001 0.00002 -0.00035 -0.00033 3.14089 D14 -1.04743 0.00000 0.00009 0.00004 0.00014 -1.04729 D15 1.04690 -0.00001 0.00006 0.00012 0.00018 1.04708 D16 -1.04764 0.00000 -0.00001 -0.00031 -0.00032 -1.04796 D17 1.04690 0.00001 0.00006 0.00009 0.00015 1.04704 D18 3.14122 0.00000 0.00002 0.00017 0.00019 3.14142 D19 3.14131 0.00002 0.00001 0.00036 0.00037 -3.14150 D20 1.04699 0.00000 0.00004 0.00005 0.00009 1.04708 D21 -1.04756 0.00002 -0.00003 -0.00011 -0.00014 -1.04769 D22 -1.04754 0.00001 -0.00003 0.00036 0.00033 -1.04721 D23 3.14131 -0.00001 0.00001 0.00005 0.00005 3.14137 D24 1.04677 0.00000 -0.00007 -0.00011 -0.00018 1.04660 D25 1.04698 0.00000 0.00004 0.00023 0.00027 1.04725 D26 -1.04735 -0.00002 0.00007 -0.00008 -0.00001 -1.04735 D27 3.14130 0.00000 0.00000 -0.00024 -0.00024 3.14106 D28 1.04699 0.00001 0.00001 0.00024 0.00025 1.04724 D29 3.14130 0.00000 -0.00003 -0.00013 -0.00016 3.14114 D30 -1.04753 0.00004 -0.00005 0.00052 0.00047 -1.04706 D31 3.14134 0.00001 -0.00001 0.00032 0.00031 -3.14153 D32 -1.04752 -0.00001 -0.00005 -0.00005 -0.00010 -1.04763 D33 1.04683 0.00003 -0.00007 0.00060 0.00053 1.04735 D34 -1.04726 0.00000 0.00008 0.00054 0.00062 -1.04664 D35 1.04705 -0.00001 0.00004 0.00017 0.00021 1.04727 D36 3.14141 0.00003 0.00002 0.00082 0.00084 -3.14094 Item Value Threshold Converged? Maximum Force 0.060436 0.000450 NO RMS Force 0.013463 0.000300 NO Maximum Displacement 0.242496 0.001800 NO RMS Displacement 0.103973 0.001200 NO Predicted change in Energy=-6.164011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113077 -0.045769 -1.482972 2 1 0 -0.233708 0.998450 -1.524086 3 1 0 1.213188 -0.022053 -1.520249 4 1 0 -0.231093 -0.536230 -2.406826 5 6 0 -2.308267 -0.901421 -0.000252 6 1 0 -2.717043 -1.411534 -0.886246 7 1 0 -2.717761 -1.412728 0.884732 8 1 0 -2.717675 0.120587 -0.000070 9 6 0 0.113782 -0.045491 1.483085 10 1 0 -0.232096 -0.534618 2.406863 11 1 0 1.213998 -0.023528 1.521762 12 1 0 -0.230521 0.999560 1.523677 13 6 0 0.113776 -2.613387 0.000210 14 1 0 1.213921 -2.658463 0.000041 15 1 0 -0.230998 -3.170263 0.885229 16 1 0 -0.231115 -3.169684 -0.885133 17 15 0 -0.492120 -0.901299 0.000236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101065 0.000000 3 H 1.100997 1.770579 0.000000 4 H 1.101141 1.770447 1.770972 0.000000 5 C 2.965385 3.199278 3.935012 3.199940 0.000000 6 H 3.198590 3.518781 4.216554 3.042741 1.101044 7 H 3.935511 4.217429 4.813551 4.217360 1.101053 8 H 3.199974 3.043577 4.216986 3.522354 1.100961 9 C 2.966057 3.202130 3.198321 3.935883 2.966349 10 H 3.935598 4.219320 4.215896 4.813690 3.199880 11 H 3.200148 3.523844 3.042011 4.217221 3.936188 12 H 3.201673 3.047764 3.520436 4.219894 3.202048 13 C 2.965213 3.935681 3.199298 3.198021 2.965994 14 H 3.199587 4.218010 3.043344 3.519226 3.936116 15 H 3.935635 4.814870 4.217015 4.216130 3.201057 16 H 3.199175 4.216824 3.520931 3.041484 3.200405 17 P 1.816068 2.449364 2.448065 2.448543 1.816147 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 H 1.769944 1.770291 0.000000 9 C 3.936162 3.200781 3.200700 0.000000 10 H 4.217643 3.044092 3.521467 1.101019 0.000000 11 H 4.814369 4.218343 4.218388 1.101115 1.770820 12 H 4.219465 3.523314 3.046364 1.101055 1.770232 13 C 3.200592 3.200244 3.935953 2.965300 3.198888 14 H 4.218153 4.218134 4.814620 3.199586 3.520578 15 H 3.523020 3.045147 4.218650 3.200079 3.043352 16 H 3.044820 3.521750 4.218080 3.935479 4.216730 17 P 2.448770 2.448953 2.448949 1.816140 2.448248 11 12 13 14 15 11 H 0.000000 12 H 1.770127 0.000000 13 C 3.198902 3.936098 0.000000 14 H 3.042781 4.217702 1.101068 0.000000 15 H 3.520671 4.218416 1.101017 1.770109 0.000000 16 H 4.216609 4.815076 1.101022 1.770031 1.770362 17 P 2.448747 2.450014 1.816137 2.449122 2.449406 16 17 16 H 0.000000 17 P 2.448994 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634858 -0.923205 1.429117 2 1 0 1.056030 -0.254054 2.195403 3 1 0 -0.155407 -1.514857 1.916582 4 1 0 1.432668 -1.625169 1.140572 5 6 0 1.350478 0.953327 -0.752632 6 1 0 2.168912 0.301822 -1.096149 7 1 0 1.007577 1.529350 -1.626093 8 1 0 1.788213 1.673014 -0.043722 9 6 0 -1.311282 1.132799 0.544309 10 1 0 -1.724025 1.713271 -0.295296 11 1 0 -2.151679 0.592880 1.007640 12 1 0 -0.945442 1.857700 1.287951 13 6 0 -0.673991 -1.163157 -1.220756 14 1 0 -1.497611 -1.763069 -0.803496 15 1 0 -1.070980 -0.643586 -2.106580 16 1 0 0.090492 -1.870553 -1.577696 17 15 0 0.000058 0.000311 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2848503 3.2837198 3.2829218 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5772562815 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985408 0.051586 0.125209 -0.103112 Ang= 19.60 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.824874555 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004481297 0.006368353 -0.011082972 2 1 -0.000626804 -0.004737190 0.003877138 3 1 -0.004231877 -0.002174804 0.003695605 4 1 -0.000613010 -0.000907255 0.006039679 5 6 -0.013597757 0.000010546 0.000017485 6 1 0.005553944 0.001217960 0.002234990 7 1 0.005548857 0.001245582 -0.002217916 8 1 0.005569197 -0.002449461 0.000001095 9 6 0.004545885 0.006445124 0.011148869 10 1 -0.000621999 -0.000923156 -0.005938164 11 1 -0.004299338 -0.002252172 -0.003823514 12 1 -0.000724842 -0.004768378 -0.003939373 13 6 0.004559799 -0.012904878 0.000003421 14 1 -0.004255884 0.004452069 0.000003224 15 1 -0.000706229 0.005781396 -0.002139184 16 1 -0.000724820 0.005721171 0.002187439 17 15 0.000143579 -0.000124907 -0.000067821 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597757 RMS 0.004837787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491140 RMS 0.002934045 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= -2.17D-02 DEPred=-6.16D-04 R= 3.52D+01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3239D+00 Trust test= 3.52D+01 RLast= 4.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08879 Eigenvalues --- 0.08879 0.08882 0.08882 0.08883 0.08884 Eigenvalues --- 0.08886 0.08888 0.09065 0.09070 0.09074 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 0.16216 0.16652 0.16659 0.29968 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 0.38156 0.87536 0.87536 0.87536 RFO step: Lambda=-2.61040177D-03 EMin= 5.52951893D-02 Quartic linear search produced a step of -0.10952. Iteration 1 RMS(Cart)= 0.02302384 RMS(Int)= 0.00026266 Iteration 2 RMS(Cart)= 0.00023810 RMS(Int)= 0.00013508 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08071 -0.00443 -0.00277 -0.00862 -0.01139 2.06932 R2 2.08058 -0.00440 -0.00274 -0.00857 -0.01131 2.06927 R3 2.08086 -0.00448 -0.00277 -0.00875 -0.01152 2.06933 R4 3.43187 -0.00308 -0.02356 0.01289 -0.01066 3.42121 R5 2.08067 -0.00442 -0.00276 -0.00860 -0.01136 2.06931 R6 2.08069 -0.00442 -0.00276 -0.00862 -0.01138 2.06931 R7 2.08051 -0.00435 -0.00274 -0.00844 -0.01118 2.06934 R8 3.43202 -0.00307 -0.02357 0.01290 -0.01067 3.42136 R9 2.08062 -0.00437 -0.00274 -0.00849 -0.01123 2.06939 R10 2.08081 -0.00448 -0.00277 -0.00874 -0.01151 2.06929 R11 2.08069 -0.00445 -0.00275 -0.00868 -0.01143 2.06926 R12 3.43201 -0.00316 -0.02357 0.01282 -0.01075 3.42126 R13 2.08072 -0.00443 -0.00275 -0.00863 -0.01139 2.06933 R14 2.08062 -0.00443 -0.00275 -0.00863 -0.01138 2.06924 R15 2.08063 -0.00442 -0.00276 -0.00859 -0.01135 2.06928 R16 3.43200 -0.00325 -0.02357 0.01272 -0.01084 3.42116 A1 1.86817 0.00434 0.00100 0.02350 0.02426 1.89243 A2 1.86779 0.00442 0.00104 0.02396 0.02475 1.89254 A3 1.95229 -0.00415 -0.00103 -0.02249 -0.02377 1.92852 A4 1.86868 0.00429 0.00094 0.02333 0.02404 1.89272 A5 1.95064 -0.00389 -0.00084 -0.02115 -0.02223 1.92842 A6 1.95113 -0.00402 -0.00091 -0.02179 -0.02294 1.92819 A7 1.86874 0.00434 0.00093 0.02345 0.02414 1.89288 A8 1.86727 0.00441 0.00108 0.02395 0.02479 1.89206 A9 1.95143 -0.00404 -0.00092 -0.02192 -0.02309 1.92834 A10 1.86779 0.00440 0.00103 0.02389 0.02468 1.89247 A11 1.95166 -0.00402 -0.00094 -0.02185 -0.02304 1.92862 A12 1.95175 -0.00409 -0.00098 -0.02208 -0.02331 1.92844 A13 1.86845 0.00434 0.00096 0.02357 0.02430 1.89275 A14 1.86762 0.00443 0.00104 0.02406 0.02485 1.89248 A15 1.95078 -0.00393 -0.00087 -0.02131 -0.02242 1.92835 A16 1.86735 0.00449 0.00108 0.02430 0.02512 1.89247 A17 1.95134 -0.00408 -0.00092 -0.02213 -0.02330 1.92804 A18 1.95307 -0.00424 -0.00108 -0.02300 -0.02434 1.92873 A19 1.86742 0.00447 0.00106 0.02417 0.02498 1.89240 A20 1.86730 0.00445 0.00109 0.02419 0.02503 1.89233 A21 1.95189 -0.00407 -0.00099 -0.02207 -0.02331 1.92858 A22 1.86787 0.00449 0.00103 0.02426 0.02504 1.89290 A23 1.95231 -0.00419 -0.00100 -0.02272 -0.02398 1.92833 A24 1.95176 -0.00411 -0.00098 -0.02225 -0.02349 1.92827 A25 1.91034 0.00000 0.00002 -0.00002 0.00000 1.91034 A26 1.91099 -0.00003 -0.00001 -0.00020 -0.00021 1.91078 A27 1.91019 0.00006 0.00004 0.00049 0.00052 1.91071 A28 1.91120 -0.00002 -0.00007 -0.00025 -0.00032 1.91088 A29 1.91087 -0.00003 0.00000 -0.00015 -0.00015 1.91072 A30 1.91021 0.00002 0.00003 0.00013 0.00016 1.91037 D1 1.04543 0.00000 -0.00003 0.00005 0.00002 1.04545 D2 -1.04970 0.00004 0.00005 0.00049 0.00054 -1.04916 D3 3.13966 0.00000 0.00000 0.00015 0.00015 3.13981 D4 3.13992 -0.00001 -0.00003 -0.00010 -0.00013 3.13979 D5 1.04479 0.00003 0.00005 0.00034 0.00039 1.04518 D6 -1.04903 -0.00001 0.00000 0.00000 0.00001 -1.04903 D7 -1.04892 0.00000 -0.00003 0.00006 0.00003 -1.04889 D8 3.13913 0.00004 0.00006 0.00050 0.00055 3.13968 D9 1.04531 0.00001 0.00000 0.00016 0.00016 1.04547 D10 1.04556 0.00005 0.00012 0.00053 0.00064 1.04620 D11 3.14056 0.00000 0.00007 0.00012 0.00018 3.14074 D12 -1.04826 0.00000 0.00006 0.00003 0.00009 -1.04816 D13 3.14089 0.00002 0.00004 0.00020 0.00023 3.14113 D14 -1.04729 -0.00003 -0.00001 -0.00021 -0.00022 -1.04752 D15 1.04708 -0.00003 -0.00002 -0.00029 -0.00031 1.04676 D16 -1.04796 0.00004 0.00003 0.00034 0.00037 -1.04759 D17 1.04704 -0.00001 -0.00002 -0.00007 -0.00009 1.04696 D18 3.14142 -0.00002 -0.00002 -0.00016 -0.00018 3.14124 D19 -3.14150 -0.00003 -0.00004 -0.00031 -0.00035 3.14133 D20 1.04708 -0.00001 -0.00001 -0.00002 -0.00002 1.04706 D21 -1.04769 0.00003 0.00002 0.00024 0.00026 -1.04744 D22 -1.04721 -0.00002 -0.00004 -0.00020 -0.00025 -1.04746 D23 3.14137 0.00001 -0.00001 0.00009 0.00008 3.14145 D24 1.04660 0.00004 0.00002 0.00035 0.00036 1.04696 D25 1.04725 -0.00004 -0.00003 -0.00039 -0.00042 1.04683 D26 -1.04735 -0.00001 0.00000 -0.00010 -0.00009 -1.04744 D27 3.14106 0.00002 0.00003 0.00016 0.00019 3.14125 D28 1.04724 0.00000 -0.00003 -0.00005 -0.00008 1.04715 D29 3.14114 0.00002 0.00002 0.00013 0.00015 3.14129 D30 -1.04706 -0.00001 -0.00005 -0.00019 -0.00024 -1.04730 D31 -3.14153 -0.00001 -0.00003 -0.00017 -0.00021 3.14144 D32 -1.04763 0.00001 0.00001 0.00001 0.00002 -1.04761 D33 1.04735 -0.00002 -0.00006 -0.00031 -0.00037 1.04699 D34 -1.04664 -0.00003 -0.00007 -0.00031 -0.00038 -1.04702 D35 1.04727 0.00000 -0.00002 -0.00013 -0.00015 1.04712 D36 -3.14094 -0.00003 -0.00009 -0.00045 -0.00054 -3.14147 Item Value Threshold Converged? Maximum Force 0.004491 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.060524 0.001800 NO RMS Displacement 0.023178 0.001200 NO Predicted change in Energy=-1.542058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111418 -0.048225 -1.478239 2 1 0 -0.245919 0.986713 -1.496157 3 1 0 1.206251 -0.036735 -1.494272 4 1 0 -0.243058 -0.552667 -2.383229 5 6 0 -2.302313 -0.901623 -0.000216 6 1 0 -2.685399 -1.413699 -0.889103 7 1 0 -2.685987 -1.414797 0.887781 8 1 0 -2.685647 0.124136 0.000030 9 6 0 0.111852 -0.048344 1.478342 10 1 0 -0.244108 -0.551481 2.383513 11 1 0 1.206711 -0.039081 1.494868 12 1 0 -0.243410 0.987289 1.495460 13 6 0 0.111797 -2.608438 0.000277 14 1 0 1.206663 -2.627995 0.000151 15 1 0 -0.243776 -3.140551 0.888782 16 1 0 -0.243920 -3.140747 -0.888078 17 15 0 -0.491810 -0.901628 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095038 0.000000 3 H 1.095011 1.776583 0.000000 4 H 1.095045 1.776681 1.776775 0.000000 5 C 2.956169 3.167398 3.910276 3.168762 0.000000 6 H 3.167615 3.475853 4.172193 2.989785 1.095032 7 H 3.910377 4.171851 4.766838 4.172610 1.095031 8 H 3.168369 2.989128 4.172012 3.479113 1.095046 9 C 2.956581 3.169699 3.167693 3.910503 2.956758 10 H 3.910600 4.173474 4.172016 4.766742 3.168750 11 H 3.168457 3.479744 2.989141 4.171959 3.910564 12 H 3.168766 2.991618 3.476871 4.173211 3.169246 13 C 2.956468 3.910548 3.169411 3.167526 2.956543 14 H 3.168661 4.173134 2.991309 3.476950 3.910662 15 H 3.910426 4.766786 4.173152 4.171715 3.168706 16 H 3.168319 4.172013 3.479275 2.988919 3.168432 17 P 1.810424 2.421786 2.421687 2.421541 1.810504 6 7 8 9 10 6 H 0.000000 7 H 1.776884 0.000000 8 H 1.776370 1.776631 0.000000 9 C 3.910704 3.169205 3.168779 0.000000 10 H 4.172929 2.990870 3.478299 1.095075 0.000000 11 H 4.766698 4.173039 4.172726 1.095023 1.776829 12 H 4.173032 3.479293 2.990965 1.095007 1.776641 13 C 3.169023 3.168602 3.910582 2.956139 3.168210 14 H 4.172941 4.172824 4.767002 3.168321 3.478083 15 H 3.479141 2.990422 4.172625 3.167933 2.989566 16 H 2.990572 3.477969 4.172557 3.910176 4.172242 17 P 2.421717 2.421932 2.421800 1.810451 2.421707 11 12 13 14 15 11 H 0.000000 12 H 1.776595 0.000000 13 C 3.167686 3.910371 0.000000 14 H 2.989424 4.172402 1.095041 0.000000 15 H 3.477121 4.172185 1.094997 1.776556 0.000000 16 H 4.171701 4.766753 1.095017 1.776529 1.776860 17 P 2.421430 2.421951 1.810398 2.421808 2.421585 16 17 16 H 0.000000 17 P 2.421558 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847974 -1.598008 0.069467 2 1 0 1.378930 -1.709305 1.020681 3 1 0 0.128378 -2.418143 -0.023309 4 1 0 1.575277 -1.681447 -0.744898 5 6 0 1.213622 1.334099 0.158837 6 1 0 1.946906 1.283723 -0.652860 7 1 0 0.718392 2.309913 0.118505 8 1 0 1.746967 1.255674 1.111999 9 6 0 -1.196653 0.107841 1.354360 10 1 0 -1.719625 1.069608 1.328057 11 1 0 -1.939380 -0.692742 1.273737 12 1 0 -0.691126 0.014988 2.321243 13 6 0 -0.864950 0.156098 -1.582713 14 1 0 -1.603939 -0.643954 -1.696407 15 1 0 -1.384472 1.118163 -1.642266 16 1 0 -0.155833 0.092982 -2.414717 17 15 0 -0.000029 0.000024 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3217820 3.3208178 3.3207665 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0403201190 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.32D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.895077 -0.438583 -0.073503 -0.032864 Ang= -52.96 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826811777 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001852766 0.002582775 -0.004548537 2 1 -0.000221221 -0.001062401 0.000989479 3 1 -0.000908863 -0.000574169 0.000941610 4 1 -0.000194902 -0.000282524 0.001394884 5 6 -0.005449602 0.000042582 0.000027437 6 1 0.001285720 0.000198380 0.000446089 7 1 0.001359055 0.000226963 -0.000449286 8 1 0.001394284 -0.000494159 0.000013730 9 6 0.001796631 0.002579810 0.004484547 10 1 -0.000188315 -0.000301570 -0.001425568 11 1 -0.000885274 -0.000521930 -0.000896882 12 1 -0.000228320 -0.001028950 -0.000952542 13 6 0.001923354 -0.005237969 -0.000019549 14 1 -0.000931615 0.001135957 -0.000007869 15 1 -0.000245504 0.001328477 -0.000432033 16 1 -0.000235557 0.001341588 0.000443612 17 15 -0.000122638 0.000067142 -0.000009120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005449602 RMS 0.001693968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520277 RMS 0.000769433 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= -1.94D-03 DEPred=-1.54D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7731D-01 Trust test= 1.26D+00 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09045 Eigenvalues --- 0.09045 0.09046 0.09046 0.09046 0.09047 Eigenvalues --- 0.09047 0.09047 0.09069 0.09070 0.09070 Eigenvalues --- 0.12587 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16654 0.16659 0.29437 Eigenvalues --- 0.36510 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.87536 0.87536 0.87537 RFO step: Lambda=-1.27408203D-04 EMin= 5.52944690D-02 Quartic linear search produced a step of 0.28365. Iteration 1 RMS(Cart)= 0.00501023 RMS(Int)= 0.00007369 Iteration 2 RMS(Cart)= 0.00004051 RMS(Int)= 0.00006363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06932 -0.00095 -0.00323 0.00002 -0.00321 2.06611 R2 2.06927 -0.00093 -0.00321 0.00008 -0.00313 2.06614 R3 2.06933 -0.00096 -0.00327 0.00001 -0.00326 2.06608 R4 3.42121 0.00149 -0.00303 0.01015 0.00713 3.42833 R5 2.06931 -0.00090 -0.00322 0.00017 -0.00305 2.06626 R6 2.06931 -0.00095 -0.00323 0.00002 -0.00321 2.06610 R7 2.06934 -0.00095 -0.00317 -0.00004 -0.00321 2.06612 R8 3.42136 0.00141 -0.00303 0.01004 0.00701 3.42837 R9 2.06939 -0.00098 -0.00319 -0.00013 -0.00331 2.06608 R10 2.06929 -0.00090 -0.00327 0.00021 -0.00305 2.06624 R11 2.06926 -0.00091 -0.00324 0.00015 -0.00309 2.06617 R12 3.42126 0.00150 -0.00305 0.01019 0.00714 3.42840 R13 2.06933 -0.00095 -0.00323 0.00000 -0.00323 2.06610 R14 2.06924 -0.00092 -0.00323 0.00013 -0.00309 2.06615 R15 2.06928 -0.00094 -0.00322 0.00005 -0.00316 2.06612 R16 3.42116 0.00152 -0.00308 0.01025 0.00718 3.42833 A1 1.89243 0.00115 0.00688 0.00288 0.00964 1.90207 A2 1.89254 0.00114 0.00702 0.00269 0.00959 1.90213 A3 1.92852 -0.00114 -0.00674 -0.00279 -0.00965 1.91887 A4 1.89272 0.00110 0.00682 0.00259 0.00930 1.90202 A5 1.92842 -0.00108 -0.00630 -0.00279 -0.00922 1.91920 A6 1.92819 -0.00105 -0.00651 -0.00228 -0.00890 1.91929 A7 1.89288 0.00108 0.00685 0.00230 0.00903 1.90191 A8 1.89206 0.00114 0.00703 0.00279 0.00970 1.90176 A9 1.92834 -0.00099 -0.00655 -0.00177 -0.00843 1.91991 A10 1.89247 0.00116 0.00700 0.00282 0.00969 1.90216 A11 1.92862 -0.00110 -0.00654 -0.00279 -0.00944 1.91918 A12 1.92844 -0.00116 -0.00661 -0.00307 -0.00980 1.91864 A13 1.89275 0.00109 0.00689 0.00238 0.00916 1.90191 A14 1.89248 0.00113 0.00705 0.00256 0.00949 1.90196 A15 1.92835 -0.00112 -0.00636 -0.00305 -0.00953 1.91882 A16 1.89247 0.00109 0.00713 0.00228 0.00929 1.90176 A17 1.92804 -0.00098 -0.00661 -0.00161 -0.00833 1.91970 A18 1.92873 -0.00110 -0.00690 -0.00230 -0.00932 1.91941 A19 1.89240 0.00115 0.00708 0.00277 0.00974 1.90214 A20 1.89233 0.00114 0.00710 0.00268 0.00967 1.90200 A21 1.92858 -0.00112 -0.00661 -0.00279 -0.00952 1.91906 A22 1.89290 0.00110 0.00710 0.00225 0.00923 1.90214 A23 1.92833 -0.00107 -0.00680 -0.00222 -0.00915 1.91918 A24 1.92827 -0.00108 -0.00666 -0.00243 -0.00921 1.91906 A25 1.91034 0.00005 0.00000 0.00048 0.00048 1.91082 A26 1.91078 0.00000 -0.00006 0.00008 0.00002 1.91080 A27 1.91071 -0.00004 0.00015 -0.00043 -0.00028 1.91043 A28 1.91088 -0.00006 -0.00009 -0.00047 -0.00056 1.91032 A29 1.91072 0.00001 -0.00004 0.00012 0.00008 1.91080 A30 1.91037 0.00004 0.00005 0.00021 0.00026 1.91063 D1 1.04545 -0.00001 0.00000 -0.00001 -0.00001 1.04544 D2 -1.04916 0.00003 0.00015 0.00022 0.00037 -1.04879 D3 3.13981 0.00001 0.00004 0.00017 0.00021 3.14002 D4 3.13979 -0.00001 -0.00004 -0.00004 -0.00007 3.13972 D5 1.04518 0.00003 0.00011 0.00019 0.00031 1.04549 D6 -1.04903 0.00000 0.00000 0.00014 0.00015 -1.04888 D7 -1.04889 -0.00001 0.00001 -0.00009 -0.00008 -1.04898 D8 3.13968 0.00002 0.00016 0.00014 0.00030 3.13998 D9 1.04547 0.00000 0.00005 0.00009 0.00014 1.04561 D10 1.04620 0.00001 0.00018 0.00008 0.00026 1.04646 D11 3.14074 0.00001 0.00005 0.00019 0.00024 3.14098 D12 -1.04816 0.00003 0.00003 0.00024 0.00026 -1.04790 D13 3.14113 0.00000 0.00007 0.00001 0.00007 3.14120 D14 -1.04752 0.00000 -0.00006 0.00011 0.00005 -1.04747 D15 1.04676 0.00001 -0.00009 0.00016 0.00007 1.04683 D16 -1.04759 -0.00002 0.00011 -0.00027 -0.00016 -1.04775 D17 1.04696 -0.00002 -0.00002 -0.00016 -0.00018 1.04677 D18 3.14124 0.00000 -0.00005 -0.00011 -0.00016 3.14108 D19 3.14133 0.00002 -0.00010 0.00027 0.00017 3.14151 D20 1.04706 -0.00001 -0.00001 -0.00008 -0.00009 1.04697 D21 -1.04744 -0.00001 0.00007 -0.00007 0.00000 -1.04743 D22 -1.04746 0.00002 -0.00007 0.00022 0.00015 -1.04731 D23 3.14145 -0.00001 0.00002 -0.00013 -0.00011 3.14134 D24 1.04696 -0.00001 0.00010 -0.00012 -0.00002 1.04694 D25 1.04683 0.00004 -0.00012 0.00054 0.00042 1.04725 D26 -1.04744 0.00000 -0.00003 0.00019 0.00016 -1.04728 D27 3.14125 0.00001 0.00005 0.00020 0.00025 3.14150 D28 1.04715 -0.00002 -0.00002 -0.00017 -0.00020 1.04696 D29 3.14129 0.00003 0.00004 0.00023 0.00027 3.14156 D30 -1.04730 -0.00002 -0.00007 -0.00014 -0.00021 -1.04751 D31 3.14144 0.00000 -0.00006 0.00005 -0.00001 3.14143 D32 -1.04761 0.00004 0.00001 0.00045 0.00046 -1.04715 D33 1.04699 -0.00001 -0.00010 0.00008 -0.00002 1.04696 D34 -1.04702 -0.00002 -0.00011 -0.00015 -0.00026 -1.04727 D35 1.04712 0.00002 -0.00004 0.00025 0.00021 1.04733 D36 -3.14147 -0.00002 -0.00015 -0.00012 -0.00027 3.14144 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.013230 0.001800 NO RMS Displacement 0.005033 0.001200 NO Predicted change in Energy=-1.620522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113062 -0.046727 -1.481523 2 1 0 -0.248453 0.985076 -1.490340 3 1 0 1.206375 -0.040538 -1.488674 4 1 0 -0.245484 -0.556895 -2.379590 5 6 0 -2.306010 -0.901595 0.000160 6 1 0 -2.680201 -1.414750 -0.889905 7 1 0 -2.679131 -1.415653 0.890046 8 1 0 -2.678646 0.126289 0.000670 9 6 0 0.112703 -0.046411 1.481246 10 1 0 -0.247739 -0.555739 2.379033 11 1 0 1.206064 -0.041565 1.490081 12 1 0 -0.247253 0.985978 1.489486 13 6 0 0.113125 -2.612064 -0.000105 14 1 0 1.206421 -2.621155 -0.000319 15 1 0 -0.246747 -3.135229 0.889966 16 1 0 -0.246944 -3.135202 -0.890090 17 15 0 -0.491795 -0.901690 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093338 0.000000 3 H 1.093354 1.780003 0.000000 4 H 1.093322 1.780014 1.779958 0.000000 5 C 2.962784 3.164595 3.910868 3.166670 0.000000 6 H 3.166041 3.468874 4.165628 2.980424 1.093418 7 H 3.910836 4.163884 4.758824 4.165408 1.093331 8 H 3.165511 2.977661 4.164056 3.471694 1.093345 9 C 2.962769 3.166185 3.164898 3.910876 2.962284 10 H 3.910647 4.164872 4.164016 4.758623 3.164669 11 H 3.166245 3.471674 2.978755 4.164962 3.910777 12 H 3.165944 2.979827 3.469324 4.165359 3.165360 13 C 2.962356 3.910365 3.166035 3.164533 2.962755 14 H 3.164977 4.164340 2.979058 3.468448 3.910761 15 H 3.910532 4.758442 4.164925 4.163869 3.165665 16 H 3.165134 4.163771 3.470934 2.977630 3.165643 17 P 1.814196 2.416567 2.416836 2.416885 1.814215 6 7 8 9 10 6 H 0.000000 7 H 1.779952 0.000000 8 H 1.779867 1.780049 0.000000 9 C 3.910885 3.165229 3.164421 0.000000 10 H 4.164220 2.977952 3.468585 1.093322 0.000000 11 H 4.759519 4.164480 4.163831 1.093407 1.779930 12 H 4.164641 3.470042 2.977803 1.093372 1.779939 13 C 3.166698 3.165511 3.910571 2.962596 3.165279 14 H 4.165646 4.164552 4.758381 3.165527 3.470135 15 H 3.471266 2.978831 4.164430 3.165377 2.978437 16 H 2.980049 3.470053 4.164607 3.910654 4.164228 17 P 2.417443 2.416822 2.416415 1.814230 2.416550 11 12 13 14 15 11 H 0.000000 12 H 1.779880 0.000000 13 C 3.165855 3.910839 0.000000 14 H 2.979191 4.164624 1.093333 0.000000 15 H 3.470094 4.164585 1.093359 1.780049 0.000000 16 H 4.164977 4.758835 1.093342 1.779946 1.780056 17 P 2.417292 2.417040 1.814196 2.416712 2.416823 16 17 16 H 0.000000 17 P 2.416720 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153938 -0.932016 1.044649 2 1 0 -0.599865 -1.505587 1.792583 3 1 0 -1.833571 -0.244572 1.555475 4 1 0 -1.740273 -1.620991 0.430746 5 6 0 1.122822 -1.152263 -0.838419 6 1 0 0.550912 -1.844601 -1.462240 7 1 0 1.821868 -0.598477 -1.470896 8 1 0 1.689164 -1.725092 -0.099144 9 6 0 0.963513 1.140231 1.030863 10 1 0 1.661902 1.706050 0.408403 11 1 0 0.294836 1.839328 1.540446 12 1 0 1.529002 0.579390 1.779957 13 6 0 -0.932440 0.944121 -1.237149 14 1 0 -1.612091 1.641409 -0.739913 15 1 0 -0.244432 1.509434 -1.871579 16 1 0 -1.516289 0.264078 -1.863295 17 15 0 -0.000060 -0.000054 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3163076 3.3155456 3.3153786 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9089549411 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.672987 0.226714 -0.269233 0.650541 Ang= 95.40 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826993762 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276632 0.000434043 -0.000778934 2 1 0.000089441 0.000008278 0.000001957 3 1 -0.000001649 0.000055031 0.000023273 4 1 -0.000078342 -0.000073501 0.000078828 5 6 -0.000835078 -0.000024472 -0.000061848 6 1 0.000045631 0.000075362 -0.000001365 7 1 -0.000029686 0.000073314 0.000047722 8 1 -0.000105213 -0.000054655 0.000011584 9 6 0.000317328 0.000450764 0.000815253 10 1 -0.000055605 -0.000058746 -0.000048716 11 1 -0.000037956 0.000032847 -0.000074264 12 1 0.000058143 -0.000035959 -0.000056162 13 6 0.000188424 -0.000684967 0.000018661 14 1 -0.000005905 -0.000105947 0.000008505 15 1 0.000065594 0.000039532 0.000022915 16 1 0.000053166 0.000031736 -0.000023367 17 15 0.000055074 -0.000162658 0.000015959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835078 RMS 0.000249843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924350 RMS 0.000191326 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= -1.82D-04 DEPred=-1.62D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.4270D+00 1.4759D-01 Trust test= 1.12D+00 RLast= 4.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09069 Eigenvalues --- 0.09070 0.09071 0.09106 0.09109 0.09110 Eigenvalues --- 0.09111 0.09112 0.09112 0.09112 0.09113 Eigenvalues --- 0.11659 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16181 0.16657 0.16664 0.29489 Eigenvalues --- 0.36616 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.87536 0.87536 0.87546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.02161323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08245 -0.08245 Iteration 1 RMS(Cart)= 0.00121397 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00002 -0.00026 0.00011 -0.00015 2.06596 R2 2.06614 0.00000 -0.00026 0.00015 -0.00011 2.06603 R3 2.06608 -0.00001 -0.00027 0.00014 -0.00013 2.06595 R4 3.42833 0.00085 0.00059 0.00277 0.00336 3.43169 R5 2.06626 -0.00005 -0.00025 0.00002 -0.00023 2.06603 R6 2.06610 0.00002 -0.00026 0.00021 -0.00006 2.06604 R7 2.06612 -0.00002 -0.00027 0.00011 -0.00016 2.06597 R8 3.42837 0.00092 0.00058 0.00287 0.00345 3.43182 R9 2.06608 0.00001 -0.00027 0.00019 -0.00008 2.06600 R10 2.06624 -0.00004 -0.00025 0.00004 -0.00021 2.06603 R11 2.06617 -0.00005 -0.00025 0.00000 -0.00026 2.06592 R12 3.42840 0.00080 0.00059 0.00271 0.00330 3.43169 R13 2.06610 0.00000 -0.00027 0.00016 -0.00011 2.06599 R14 2.06615 -0.00003 -0.00026 0.00008 -0.00018 2.06597 R15 2.06612 -0.00001 -0.00026 0.00012 -0.00014 2.06598 R16 3.42833 0.00078 0.00059 0.00268 0.00327 3.43161 A1 1.90207 -0.00007 0.00079 -0.00069 0.00010 1.90217 A2 1.90213 0.00006 0.00079 0.00025 0.00104 1.90316 A3 1.91887 0.00008 -0.00080 0.00068 -0.00012 1.91875 A4 1.90202 0.00009 0.00077 0.00045 0.00121 1.90323 A5 1.91920 0.00003 -0.00076 0.00038 -0.00039 1.91881 A6 1.91929 -0.00019 -0.00073 -0.00106 -0.00180 1.91749 A7 1.90191 0.00005 0.00074 0.00023 0.00097 1.90288 A8 1.90176 -0.00006 0.00080 -0.00065 0.00014 1.90191 A9 1.91991 -0.00007 -0.00070 -0.00033 -0.00103 1.91887 A10 1.90216 -0.00010 0.00080 -0.00092 -0.00012 1.90204 A11 1.91918 0.00002 -0.00078 0.00038 -0.00041 1.91877 A12 1.91864 0.00017 -0.00081 0.00128 0.00046 1.91910 A13 1.90191 0.00009 0.00075 0.00052 0.00127 1.90318 A14 1.90196 0.00008 0.00078 0.00038 0.00116 1.90313 A15 1.91882 -0.00011 -0.00079 -0.00050 -0.00129 1.91753 A16 1.90176 0.00000 0.00077 -0.00027 0.00049 1.90225 A17 1.91970 -0.00004 -0.00069 -0.00019 -0.00088 1.91883 A18 1.91941 -0.00001 -0.00077 0.00007 -0.00071 1.91870 A19 1.90214 -0.00007 0.00080 -0.00075 0.00005 1.90219 A20 1.90200 -0.00007 0.00080 -0.00069 0.00011 1.90210 A21 1.91906 0.00014 -0.00078 0.00108 0.00029 1.91935 A22 1.90214 0.00005 0.00076 0.00027 0.00103 1.90317 A23 1.91918 -0.00002 -0.00075 0.00005 -0.00071 1.91847 A24 1.91906 -0.00003 -0.00076 0.00001 -0.00075 1.91831 A25 1.91082 -0.00003 0.00004 -0.00025 -0.00021 1.91062 A26 1.91080 0.00002 0.00000 0.00012 0.00012 1.91091 A27 1.91043 0.00001 -0.00002 0.00003 0.00000 1.91043 A28 1.91032 0.00002 -0.00005 0.00015 0.00010 1.91042 A29 1.91080 0.00002 0.00001 0.00010 0.00011 1.91091 A30 1.91063 -0.00002 0.00002 -0.00015 -0.00013 1.91051 D1 1.04544 0.00002 0.00000 0.00027 0.00027 1.04570 D2 -1.04879 0.00001 0.00003 0.00017 0.00020 -1.04860 D3 3.14002 0.00002 0.00002 0.00026 0.00028 3.14030 D4 3.13972 0.00000 -0.00001 0.00008 0.00007 3.13979 D5 1.04549 -0.00001 0.00003 -0.00002 0.00000 1.04549 D6 -1.04888 0.00001 0.00001 0.00007 0.00008 -1.04880 D7 -1.04898 0.00001 -0.00001 0.00020 0.00019 -1.04879 D8 3.13998 0.00000 0.00002 0.00010 0.00012 3.14010 D9 1.04561 0.00002 0.00001 0.00019 0.00020 1.04581 D10 1.04646 -0.00002 0.00002 -0.00021 -0.00019 1.04627 D11 3.14098 -0.00001 0.00002 -0.00013 -0.00011 3.14087 D12 -1.04790 -0.00002 0.00002 -0.00016 -0.00013 -1.04804 D13 3.14120 0.00001 0.00001 0.00010 0.00010 3.14130 D14 -1.04747 0.00002 0.00000 0.00018 0.00018 -1.04729 D15 1.04683 0.00001 0.00001 0.00015 0.00016 1.04699 D16 -1.04775 0.00000 -0.00001 0.00000 -0.00001 -1.04776 D17 1.04677 0.00001 -0.00002 0.00008 0.00007 1.04684 D18 3.14108 0.00000 -0.00001 0.00006 0.00004 3.14112 D19 3.14151 -0.00001 0.00001 -0.00008 -0.00006 3.14144 D20 1.04697 0.00001 -0.00001 0.00006 0.00006 1.04703 D21 -1.04743 -0.00001 0.00000 -0.00007 -0.00007 -1.04750 D22 -1.04731 0.00001 0.00001 0.00014 0.00015 -1.04716 D23 3.14134 0.00003 -0.00001 0.00028 0.00027 -3.14158 D24 1.04694 0.00001 0.00000 0.00015 0.00015 1.04708 D25 1.04725 -0.00002 0.00003 -0.00028 -0.00025 1.04701 D26 -1.04728 -0.00001 0.00001 -0.00014 -0.00013 -1.04741 D27 3.14150 -0.00002 0.00002 -0.00027 -0.00025 3.14125 D28 1.04696 0.00001 -0.00002 0.00011 0.00009 1.04705 D29 3.14156 -0.00001 0.00002 -0.00011 -0.00009 3.14147 D30 -1.04751 0.00000 -0.00002 0.00004 0.00003 -1.04749 D31 3.14143 0.00000 0.00000 -0.00010 -0.00010 3.14133 D32 -1.04715 -0.00003 0.00004 -0.00032 -0.00029 -1.04744 D33 1.04696 -0.00001 0.00000 -0.00017 -0.00017 1.04679 D34 -1.04727 0.00003 -0.00002 0.00027 0.00025 -1.04702 D35 1.04733 0.00000 0.00002 0.00005 0.00007 1.04740 D36 3.14144 0.00002 -0.00002 0.00021 0.00018 -3.14156 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.004042 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-6.271485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113590 -0.045765 -1.482913 2 1 0 -0.247794 0.986000 -1.491472 3 1 0 1.206849 -0.039789 -1.489809 4 1 0 -0.246059 -0.557141 -2.379769 5 6 0 -2.307747 -0.901401 0.000072 6 1 0 -2.680759 -1.414518 -0.890358 7 1 0 -2.680563 -1.415399 0.890084 8 1 0 -2.680785 0.126248 0.000536 9 6 0 0.113424 -0.045635 1.482853 10 1 0 -0.247696 -0.555945 2.379757 11 1 0 1.206680 -0.041139 1.490743 12 1 0 -0.246647 0.986575 1.490419 13 6 0 0.113900 -2.613549 0.000006 14 1 0 1.207136 -2.622890 -0.000179 15 1 0 -0.246131 -3.136004 0.890314 16 1 0 -0.246346 -3.135938 -0.890258 17 15 0 -0.491707 -0.901581 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093257 0.000000 3 H 1.093297 1.779953 0.000000 4 H 1.093254 1.780550 1.780625 0.000000 5 C 2.965507 3.167079 3.913375 3.167447 0.000000 6 H 3.167490 3.470323 4.166859 2.980135 1.093294 7 H 3.913349 4.166160 4.761109 4.165976 1.093301 8 H 3.168398 2.980722 4.166821 3.472862 1.093262 9 C 2.965766 3.168810 3.167386 3.912891 2.965307 10 H 3.912931 4.167014 4.166012 4.759527 3.166394 11 H 3.168200 3.473343 2.980552 4.166242 3.913227 12 H 3.167997 2.981892 3.470999 4.166704 3.167606 13 C 2.965226 3.913065 3.168332 3.165709 2.965776 14 H 3.167951 4.167116 2.981846 3.470092 3.913812 15 H 3.912951 4.760653 4.166855 4.164610 3.168002 16 H 3.167012 4.165553 3.472373 2.978059 3.167841 17 P 1.815972 2.418028 2.418104 2.417055 1.816040 6 7 8 9 10 6 H 0.000000 7 H 1.780442 0.000000 8 H 1.779791 1.779880 0.000000 9 C 3.913238 3.167647 3.167714 0.000000 10 H 4.165404 2.979367 3.470735 1.093280 0.000000 11 H 4.761091 4.166538 4.166667 1.093294 1.780613 12 H 4.166323 3.471863 2.980762 1.093236 1.780532 13 C 3.168681 3.168095 3.913663 2.965303 3.166654 14 H 4.167530 4.167110 4.761690 3.168254 3.471728 15 H 3.472998 2.981097 4.166717 3.167138 2.979118 16 H 2.981552 3.472071 4.166757 3.912936 4.165257 17 P 2.418210 2.418139 2.418366 1.815974 2.417101 11 12 13 14 15 11 H 0.000000 12 H 1.779987 0.000000 13 C 3.167611 3.913083 0.000000 14 H 2.981323 4.166966 1.093276 0.000000 15 H 3.471220 4.166027 1.093266 1.779958 0.000000 16 H 4.166321 4.760540 1.093269 1.779907 1.780572 17 P 2.418114 2.417978 1.815929 2.418465 2.417781 16 17 16 H 0.000000 17 P 2.417657 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660540 -1.370374 0.991795 2 1 0 0.076318 -1.679573 1.737883 3 1 0 -1.573557 -1.054157 1.503367 4 1 0 -0.890673 -2.220495 0.344079 5 6 0 1.516932 -0.537826 -0.841156 6 1 0 1.299467 -1.385560 -1.496403 7 1 0 1.921172 0.281893 -1.441119 8 1 0 2.264931 -0.841253 -0.103829 9 6 0 0.376154 1.406735 1.085071 10 1 0 0.774600 2.235678 0.494009 11 1 0 -0.532321 1.737075 1.595795 12 1 0 1.117740 1.112941 1.832668 13 6 0 -1.232610 0.501529 -1.235597 14 1 0 -2.149765 0.826906 -0.737390 15 1 0 -0.842534 1.326904 -1.837118 16 1 0 -1.464615 -0.340523 -1.893137 17 15 0 -0.000025 -0.000015 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3108659 3.3104984 3.3097434 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7273262702 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975864 -0.015551 0.009213 -0.217630 Ang= -25.23 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827013986 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033243 0.000075819 -0.000086401 2 1 -0.000050656 -0.000021229 0.000037408 3 1 -0.000000923 -0.000056410 -0.000068391 4 1 0.000056171 0.000089526 -0.000098443 5 6 -0.000100311 -0.000006465 -0.000027794 6 1 -0.000004903 -0.000059278 0.000034620 7 1 -0.000008115 -0.000025813 -0.000033584 8 1 0.000017968 0.000054232 0.000001980 9 6 0.000022343 -0.000039314 -0.000008654 10 1 0.000092021 0.000061705 0.000076248 11 1 -0.000018019 -0.000082937 0.000055212 12 1 -0.000018654 0.000055396 0.000034064 13 6 0.000038809 -0.000249658 -0.000023078 14 1 0.000018467 0.000036807 -0.000022954 15 1 -0.000025196 0.000006722 -0.000031235 16 1 -0.000025134 -0.000050578 0.000004478 17 15 -0.000027111 0.000211477 0.000156524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249658 RMS 0.000069261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244326 RMS 0.000062558 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= -2.02D-05 DEPred=-6.27D-06 R= 3.22D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-03 DXNew= 1.4270D+00 2.3782D-02 Trust test= 3.22D+00 RLast= 7.93D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05495 0.05530 0.05530 0.05532 0.08930 Eigenvalues --- 0.09069 0.09071 0.09094 0.09113 0.09113 Eigenvalues --- 0.09115 0.09115 0.09116 0.09119 0.09168 Eigenvalues --- 0.11041 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16598 0.16645 0.18842 0.24773 Eigenvalues --- 0.36691 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37454 0.87525 0.87536 0.87901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.62420650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09287 -0.08491 -0.00797 Iteration 1 RMS(Cart)= 0.00078576 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06596 -0.00001 -0.00004 -0.00002 -0.00006 2.06590 R2 2.06603 0.00000 -0.00003 0.00001 -0.00003 2.06601 R3 2.06595 0.00002 -0.00004 0.00007 0.00004 2.06599 R4 3.43169 0.00023 0.00037 0.00082 0.00119 3.43288 R5 2.06603 0.00001 -0.00005 0.00003 -0.00002 2.06601 R6 2.06604 -0.00001 -0.00003 -0.00003 -0.00006 2.06598 R7 2.06597 0.00004 -0.00004 0.00012 0.00008 2.06604 R8 3.43182 0.00010 0.00038 0.00066 0.00104 3.43285 R9 2.06600 0.00000 -0.00003 0.00001 -0.00003 2.06597 R10 2.06603 -0.00003 -0.00004 -0.00007 -0.00012 2.06591 R11 2.06592 0.00007 -0.00005 0.00020 0.00015 2.06607 R12 3.43169 0.00015 0.00036 0.00072 0.00109 3.43278 R13 2.06599 0.00002 -0.00004 0.00008 0.00004 2.06603 R14 2.06597 -0.00002 -0.00004 -0.00004 -0.00008 2.06589 R15 2.06598 0.00002 -0.00004 0.00006 0.00002 2.06600 R16 3.43161 0.00024 0.00036 0.00084 0.00120 3.43280 A1 1.90217 0.00005 0.00009 0.00038 0.00046 1.90263 A2 1.90316 -0.00005 0.00017 -0.00032 -0.00014 1.90302 A3 1.91875 -0.00011 -0.00009 -0.00081 -0.00089 1.91786 A4 1.90323 -0.00011 0.00019 -0.00068 -0.00050 1.90273 A5 1.91881 0.00003 -0.00011 0.00016 0.00005 1.91886 A6 1.91749 0.00020 -0.00024 0.00126 0.00102 1.91851 A7 1.90288 -0.00004 0.00016 -0.00033 -0.00017 1.90271 A8 1.90191 0.00004 0.00009 0.00033 0.00042 1.90233 A9 1.91887 -0.00001 -0.00016 -0.00016 -0.00032 1.91855 A10 1.90204 0.00002 0.00007 0.00024 0.00031 1.90235 A11 1.91877 0.00002 -0.00011 0.00008 -0.00004 1.91874 A12 1.91910 -0.00003 -0.00003 -0.00015 -0.00019 1.91892 A13 1.90318 -0.00011 0.00019 -0.00076 -0.00056 1.90262 A14 1.90313 -0.00008 0.00018 -0.00038 -0.00019 1.90293 A15 1.91753 0.00018 -0.00020 0.00111 0.00091 1.91844 A16 1.90225 0.00002 0.00012 0.00019 0.00031 1.90256 A17 1.91883 -0.00002 -0.00015 -0.00023 -0.00037 1.91845 A18 1.91870 0.00001 -0.00014 0.00005 -0.00009 1.91861 A19 1.90219 0.00004 0.00008 0.00027 0.00036 1.90254 A20 1.90210 0.00001 0.00009 0.00013 0.00021 1.90232 A21 1.91935 -0.00006 -0.00005 -0.00043 -0.00048 1.91887 A22 1.90317 -0.00003 0.00017 -0.00017 0.00000 1.90316 A23 1.91847 -0.00002 -0.00014 -0.00025 -0.00038 1.91809 A24 1.91831 0.00007 -0.00014 0.00045 0.00031 1.91862 A25 1.91062 -0.00002 -0.00002 -0.00021 -0.00022 1.91039 A26 1.91091 -0.00002 0.00001 -0.00008 -0.00007 1.91085 A27 1.91043 0.00004 0.00000 0.00023 0.00023 1.91066 A28 1.91042 0.00006 0.00001 0.00047 0.00048 1.91090 A29 1.91091 -0.00005 0.00001 -0.00037 -0.00036 1.91055 A30 1.91051 -0.00001 -0.00001 -0.00005 -0.00006 1.91045 D1 1.04570 0.00004 0.00002 0.00041 0.00043 1.04614 D2 -1.04860 -0.00001 0.00002 0.00001 0.00003 -1.04857 D3 3.14030 -0.00001 0.00003 -0.00002 0.00000 3.14030 D4 3.13979 0.00004 0.00001 0.00047 0.00048 3.14027 D5 1.04549 -0.00001 0.00000 0.00007 0.00007 1.04556 D6 -1.04880 0.00000 0.00001 0.00004 0.00004 -1.04875 D7 -1.04879 0.00004 0.00002 0.00051 0.00053 -1.04825 D8 3.14010 0.00000 0.00001 0.00011 0.00013 3.14023 D9 1.04581 0.00000 0.00002 0.00008 0.00010 1.04591 D10 1.04627 0.00003 -0.00002 0.00036 0.00034 1.04662 D11 3.14087 0.00003 -0.00001 0.00042 0.00042 3.14129 D12 -1.04804 0.00002 -0.00001 0.00043 0.00042 -1.04762 D13 3.14130 -0.00001 0.00001 -0.00011 -0.00010 3.14120 D14 -1.04729 -0.00001 0.00002 -0.00004 -0.00002 -1.04731 D15 1.04699 -0.00002 0.00002 -0.00004 -0.00002 1.04697 D16 -1.04776 0.00001 0.00000 0.00014 0.00014 -1.04762 D17 1.04684 0.00001 0.00000 0.00021 0.00021 1.04706 D18 3.14112 0.00001 0.00000 0.00021 0.00021 3.14134 D19 3.14144 0.00000 0.00000 -0.00005 -0.00005 3.14139 D20 1.04703 0.00000 0.00000 -0.00004 -0.00003 1.04699 D21 -1.04750 0.00003 -0.00001 0.00015 0.00015 -1.04735 D22 -1.04716 -0.00004 0.00001 -0.00043 -0.00041 -1.04758 D23 -3.14158 -0.00003 0.00002 -0.00042 -0.00039 3.14121 D24 1.04708 -0.00001 0.00001 -0.00023 -0.00021 1.04687 D25 1.04701 -0.00003 -0.00002 -0.00031 -0.00033 1.04668 D26 -1.04741 -0.00002 -0.00001 -0.00029 -0.00030 -1.04771 D27 3.14125 0.00001 -0.00002 -0.00010 -0.00012 3.14113 D28 1.04705 0.00001 0.00001 0.00011 0.00012 1.04717 D29 3.14147 -0.00002 -0.00001 -0.00023 -0.00023 3.14124 D30 -1.04749 0.00002 0.00000 0.00010 0.00010 -1.04739 D31 3.14133 0.00000 -0.00001 0.00002 0.00001 3.14135 D32 -1.04744 -0.00003 -0.00002 -0.00031 -0.00034 -1.04777 D33 1.04679 0.00001 -0.00002 0.00001 -0.00001 1.04679 D34 -1.04702 0.00000 0.00002 -0.00006 -0.00004 -1.04706 D35 1.04740 -0.00004 0.00001 -0.00040 -0.00039 1.04701 D36 -3.14156 0.00000 0.00001 -0.00007 -0.00006 3.14157 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002573 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-9.457545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113606 -0.045315 -1.483334 2 1 0 -0.248159 0.986290 -1.490887 3 1 0 1.206850 -0.039426 -1.490464 4 1 0 -0.245777 -0.555780 -2.380840 5 6 0 -2.308326 -0.901666 -0.000273 6 1 0 -2.680696 -1.415247 -0.890690 7 1 0 -2.681221 -1.415765 0.889606 8 1 0 -2.681361 0.126029 -0.000090 9 6 0 0.113890 -0.045398 1.483345 10 1 0 -0.246664 -0.555018 2.380852 11 1 0 1.207090 -0.041528 1.490897 12 1 0 -0.245930 0.986986 1.490756 13 6 0 0.113766 -2.614210 0.000204 14 1 0 1.207025 -2.623227 0.000048 15 1 0 -0.246483 -3.136155 0.890670 16 1 0 -0.246528 -3.136907 -0.889872 17 15 0 -0.491738 -0.901533 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 H 1.093283 1.780209 0.000000 4 H 1.093273 1.780449 1.780313 0.000000 5 C 2.966237 3.167112 3.914152 3.168729 0.000000 6 H 3.167974 3.470570 4.167208 2.981285 1.093283 7 H 3.914081 4.166102 4.761947 4.167347 1.093267 8 H 3.168787 2.980436 4.167346 3.473457 1.093303 9 C 2.966678 3.168835 3.168301 3.914303 2.966724 10 H 3.914272 4.167253 4.167208 4.761692 3.168655 11 H 3.168875 3.473499 2.981362 4.167208 3.914278 12 H 3.168615 2.981644 3.471564 4.167658 3.169172 13 C 2.966497 3.913814 3.169611 3.167930 2.966368 14 H 3.168851 4.167621 2.982893 3.471829 3.914265 15 H 3.913930 4.760921 4.167938 4.166667 3.168268 16 H 3.168569 4.166770 3.473817 2.980806 3.168391 17 P 1.816602 2.417885 2.418704 2.418426 1.816588 6 7 8 9 10 6 H 0.000000 7 H 1.780296 0.000000 8 H 1.780085 1.780081 0.000000 9 C 3.914363 3.169082 3.169132 0.000000 10 H 4.167433 2.981907 3.472818 1.093266 0.000000 11 H 4.761716 4.167618 4.167873 1.093232 1.780194 12 H 4.167745 3.473505 2.982481 1.093317 1.780463 13 C 3.168631 3.168478 3.914287 2.966226 3.168227 14 H 4.167374 4.167462 4.762138 3.168646 3.472597 15 H 3.472775 2.981223 4.167005 3.167635 2.980421 16 H 2.981491 3.472262 4.167359 3.914012 4.166988 17 P 2.418450 2.418582 2.418746 1.816549 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780198 0.000000 13 C 3.167998 3.914043 0.000000 14 H 2.981242 4.167364 1.093297 0.000000 15 H 3.471291 4.166580 1.093222 1.780165 0.000000 16 H 4.166826 4.761710 1.093279 1.780068 1.780543 17 P 2.418301 2.418483 1.816562 2.418683 2.418026 16 17 16 H 0.000000 17 P 2.418476 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878434 -1.505505 -0.511718 2 1 0 1.290170 -2.012061 0.365217 3 1 0 0.190053 -2.183050 -1.023902 4 1 0 1.695467 -1.247423 -1.190759 5 6 0 1.154627 1.114626 0.851070 6 1 0 1.974044 1.385411 0.179878 7 1 0 0.633754 2.024041 1.162339 8 1 0 1.567031 0.620509 1.734859 9 6 0 -1.355623 -0.442556 1.125447 10 1 0 -1.889317 0.458869 1.438233 11 1 0 -2.055376 -1.113391 0.619995 12 1 0 -0.956258 -0.945491 2.010267 13 6 0 -0.677387 0.833479 -1.464965 14 1 0 -1.373575 0.168911 -1.983589 15 1 0 -1.208078 1.740864 -1.164710 16 1 0 0.132542 1.103390 -2.147916 17 15 0 -0.000051 -0.000056 0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089582 3.3082556 3.3081011 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6612157949 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\p(ch3)4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713703 -0.400867 0.365698 -0.442944 Ang= -88.93 deg. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827052777 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020347 -0.000017431 0.000050372 2 1 0.000019963 0.000048641 0.000004357 3 1 -0.000005786 0.000011150 0.000054500 4 1 -0.000007667 0.000009534 -0.000006077 5 6 -0.000085590 0.000028372 -0.000029476 6 1 0.000060723 -0.000007189 0.000001867 7 1 0.000029987 -0.000033459 0.000034873 8 1 0.000075261 -0.000008601 0.000034906 9 6 -0.000031753 0.000001837 -0.000046174 10 1 -0.000023659 -0.000032549 -0.000006574 11 1 0.000024008 -0.000024132 -0.000062022 12 1 -0.000011337 0.000003459 0.000039586 13 6 -0.000004295 0.000035513 -0.000026441 14 1 0.000007077 0.000057848 0.000015173 15 1 -0.000014884 -0.000066585 -0.000004794 16 1 -0.000035563 -0.000007219 -0.000006686 17 15 0.000023861 0.000000813 -0.000047390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085590 RMS 0.000033801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099860 RMS 0.000035423 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= -3.88D-05 DEPred=-9.46D-07 R= 4.10D+01 TightC=F SS= 1.41D+00 RLast= 3.57D-03 DXNew= 1.4270D+00 1.0710D-02 Trust test= 4.10D+01 RLast= 3.57D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.05457 0.05530 0.05530 0.05575 0.07904 Eigenvalues --- 0.09070 0.09073 0.09101 0.09115 0.09115 Eigenvalues --- 0.09115 0.09116 0.09116 0.09141 0.09382 Eigenvalues --- 0.09750 0.15250 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16216 0.16564 0.16734 0.20557 0.33018 Eigenvalues --- 0.36558 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37358 0.38988 0.87418 0.87589 0.87755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.97278521D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83949 0.12072 0.05639 -0.01660 Iteration 1 RMS(Cart)= 0.00031738 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06590 0.00003 -0.00004 0.00009 0.00005 2.06595 R2 2.06601 0.00000 -0.00004 0.00003 -0.00002 2.06599 R3 2.06599 0.00001 -0.00005 0.00008 0.00002 2.06601 R4 3.43288 -0.00006 -0.00021 0.00017 -0.00003 3.43285 R5 2.06601 -0.00002 -0.00004 -0.00001 -0.00005 2.06596 R6 2.06598 0.00003 -0.00004 0.00010 0.00006 2.06604 R7 2.06604 -0.00003 -0.00006 -0.00001 -0.00007 2.06597 R8 3.43285 -0.00008 -0.00019 0.00013 -0.00005 3.43280 R9 2.06597 0.00001 -0.00005 0.00006 0.00001 2.06599 R10 2.06591 0.00002 -0.00002 0.00006 0.00004 2.06595 R11 2.06607 0.00002 -0.00007 0.00010 0.00004 2.06611 R12 3.43278 -0.00010 -0.00019 0.00011 -0.00007 3.43271 R13 2.06603 0.00001 -0.00006 0.00007 0.00001 2.06604 R14 2.06589 0.00004 -0.00003 0.00012 0.00008 2.06598 R15 2.06600 0.00001 -0.00005 0.00007 0.00002 2.06602 R16 3.43280 -0.00003 -0.00020 0.00020 -0.00001 3.43280 A1 1.90263 0.00000 0.00008 -0.00014 -0.00006 1.90257 A2 1.90302 -0.00001 0.00014 -0.00010 0.00004 1.90306 A3 1.91786 0.00005 -0.00001 0.00021 0.00019 1.91805 A4 1.90273 0.00003 0.00019 -0.00005 0.00014 1.90287 A5 1.91886 -0.00007 -0.00015 -0.00026 -0.00040 1.91846 A6 1.91851 0.00001 -0.00024 0.00033 0.00009 1.91860 A7 1.90271 0.00005 0.00014 0.00010 0.00023 1.90294 A8 1.90233 0.00008 0.00009 0.00034 0.00043 1.90276 A9 1.91855 -0.00006 -0.00005 -0.00026 -0.00031 1.91824 A10 1.90235 0.00005 0.00012 0.00013 0.00024 1.90259 A11 1.91874 -0.00004 -0.00013 -0.00007 -0.00021 1.91853 A12 1.91892 -0.00008 -0.00015 -0.00022 -0.00037 1.91854 A13 1.90262 0.00006 0.00019 0.00008 0.00027 1.90288 A14 1.90293 -0.00001 0.00014 -0.00015 -0.00001 1.90292 A15 1.91844 -0.00003 -0.00025 0.00014 -0.00011 1.91832 A16 1.90256 0.00002 0.00009 0.00005 0.00013 1.90269 A17 1.91845 -0.00009 -0.00004 -0.00047 -0.00051 1.91794 A18 1.91861 0.00005 -0.00011 0.00036 0.00024 1.91885 A19 1.90254 0.00001 0.00010 -0.00006 0.00004 1.90259 A20 1.90232 0.00005 0.00012 0.00016 0.00028 1.90260 A21 1.91887 -0.00009 -0.00009 -0.00036 -0.00045 1.91842 A22 1.90316 -0.00004 0.00011 -0.00030 -0.00019 1.90297 A23 1.91809 0.00007 -0.00006 0.00036 0.00030 1.91839 A24 1.91862 0.00000 -0.00017 0.00020 0.00002 1.91864 A25 1.91039 0.00004 0.00005 0.00019 0.00024 1.91063 A26 1.91085 -0.00004 0.00001 -0.00027 -0.00026 1.91058 A27 1.91066 0.00001 -0.00004 0.00013 0.00009 1.91075 A28 1.91090 0.00000 -0.00009 0.00010 0.00001 1.91091 A29 1.91055 -0.00002 0.00005 -0.00014 -0.00009 1.91046 A30 1.91045 0.00001 0.00002 -0.00001 0.00001 1.91046 D1 1.04614 0.00001 -0.00008 0.00021 0.00013 1.04626 D2 -1.04857 0.00002 -0.00001 0.00013 0.00012 -1.04844 D3 3.14030 0.00002 -0.00001 0.00023 0.00022 3.14052 D4 3.14027 -0.00001 -0.00008 0.00001 -0.00007 3.14019 D5 1.04556 -0.00001 -0.00001 -0.00007 -0.00008 1.04548 D6 -1.04875 0.00000 -0.00001 0.00003 0.00002 -1.04873 D7 -1.04825 -0.00001 -0.00009 0.00000 -0.00010 -1.04835 D8 3.14023 -0.00001 -0.00002 -0.00008 -0.00010 3.14012 D9 1.04591 -0.00001 -0.00002 0.00002 -0.00001 1.04591 D10 1.04662 0.00002 -0.00004 0.00017 0.00013 1.04674 D11 3.14129 -0.00001 -0.00006 0.00002 -0.00004 3.14125 D12 -1.04762 -0.00001 -0.00006 -0.00002 -0.00007 -1.04769 D13 3.14120 0.00002 0.00001 0.00008 0.00009 3.14129 D14 -1.04731 -0.00001 0.00000 -0.00008 -0.00008 -1.04739 D15 1.04697 -0.00001 0.00000 -0.00011 -0.00011 1.04686 D16 -1.04762 0.00001 -0.00002 0.00005 0.00002 -1.04759 D17 1.04706 -0.00002 -0.00004 -0.00010 -0.00014 1.04691 D18 3.14134 -0.00002 -0.00004 -0.00014 -0.00018 3.14116 D19 3.14139 0.00002 0.00001 0.00017 0.00019 3.14158 D20 1.04699 0.00000 0.00000 0.00004 0.00005 1.04704 D21 -1.04735 0.00001 -0.00002 0.00016 0.00014 -1.04721 D22 -1.04758 0.00001 0.00006 0.00006 0.00012 -1.04745 D23 3.14121 -0.00001 0.00005 -0.00007 -0.00002 3.14120 D24 1.04687 0.00001 0.00003 0.00005 0.00007 1.04695 D25 1.04668 0.00001 0.00007 0.00005 0.00012 1.04680 D26 -1.04771 -0.00001 0.00006 -0.00008 -0.00002 -1.04774 D27 3.14113 0.00001 0.00003 0.00004 0.00007 3.14120 D28 1.04717 -0.00002 -0.00003 -0.00008 -0.00010 1.04707 D29 3.14124 0.00002 0.00005 0.00015 0.00019 3.14143 D30 -1.04739 0.00002 -0.00002 0.00018 0.00016 -1.04723 D31 3.14135 -0.00002 0.00000 -0.00015 -0.00015 3.14120 D32 -1.04777 0.00002 0.00007 0.00008 0.00015 -1.04762 D33 1.04679 0.00002 0.00001 0.00011 0.00012 1.04690 D34 -1.04706 -0.00003 -0.00001 -0.00017 -0.00018 -1.04724 D35 1.04701 0.00001 0.00006 0.00005 0.00011 1.04712 D36 3.14157 0.00001 0.00000 0.00009 0.00008 -3.14154 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.999137D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -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) 1.8166 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8165 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0126 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.035 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.8851 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0183 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9427 -DE/DX = -0.0001 ! ! A6 A(4,1,17) 109.9227 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0173 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.9956 -DE/DX = 0.0001 ! ! A9 A(6,5,17) 109.9248 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 108.9964 -DE/DX = 0.0001 ! ! A11 A(7,5,17) 109.9355 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9458 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 109.0118 -DE/DX = 0.0001 ! ! A14 A(10,9,12) 109.0299 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9184 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0086 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9192 -DE/DX = -0.0001 ! ! A18 A(12,9,17) 109.9282 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0078 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.9948 -DE/DX = 0.0001 ! ! A21 A(14,13,17) 109.9432 -DE/DX = -0.0001 ! ! A22 A(15,13,16) 109.0431 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.8984 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 109.9288 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4575 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4834 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4729 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4865 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4665 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4605 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9393 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0785 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.9261 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.924 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9062 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0892 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0605 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9217 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9263 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9666 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9825 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0241 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9777 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0064 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9869 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.024 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9919 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9853 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9884 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9883 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0086 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0217 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9783 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9813 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9704 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0296 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9734 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9984 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9797 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0111 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9858 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0329 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9764 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9921 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9892 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -180.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113606 -0.045315 -1.483334 2 1 0 -0.248159 0.986290 -1.490887 3 1 0 1.206850 -0.039426 -1.490464 4 1 0 -0.245777 -0.555780 -2.380840 5 6 0 -2.308326 -0.901666 -0.000273 6 1 0 -2.680696 -1.415247 -0.890690 7 1 0 -2.681221 -1.415765 0.889606 8 1 0 -2.681361 0.126029 -0.000090 9 6 0 0.113890 -0.045398 1.483345 10 1 0 -0.246664 -0.555018 2.380852 11 1 0 1.207090 -0.041528 1.490897 12 1 0 -0.245930 0.986986 1.490756 13 6 0 0.113766 -2.614210 0.000204 14 1 0 1.207025 -2.623227 0.000048 15 1 0 -0.246483 -3.136155 0.890670 16 1 0 -0.246528 -3.136907 -0.889872 17 15 0 -0.491738 -0.901533 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 H 1.093283 1.780209 0.000000 4 H 1.093273 1.780449 1.780313 0.000000 5 C 2.966237 3.167112 3.914152 3.168729 0.000000 6 H 3.167974 3.470570 4.167208 2.981285 1.093283 7 H 3.914081 4.166102 4.761947 4.167347 1.093267 8 H 3.168787 2.980436 4.167346 3.473457 1.093303 9 C 2.966678 3.168835 3.168301 3.914303 2.966724 10 H 3.914272 4.167253 4.167208 4.761692 3.168655 11 H 3.168875 3.473499 2.981362 4.167208 3.914278 12 H 3.168615 2.981644 3.471564 4.167658 3.169172 13 C 2.966497 3.913814 3.169611 3.167930 2.966368 14 H 3.168851 4.167621 2.982893 3.471829 3.914265 15 H 3.913930 4.760921 4.167938 4.166667 3.168268 16 H 3.168569 4.166770 3.473817 2.980806 3.168391 17 P 1.816602 2.417885 2.418704 2.418426 1.816588 6 7 8 9 10 6 H 0.000000 7 H 1.780296 0.000000 8 H 1.780085 1.780081 0.000000 9 C 3.914363 3.169082 3.169132 0.000000 10 H 4.167433 2.981907 3.472818 1.093266 0.000000 11 H 4.761716 4.167618 4.167873 1.093232 1.780194 12 H 4.167745 3.473505 2.982481 1.093317 1.780463 13 C 3.168631 3.168478 3.914287 2.966226 3.168227 14 H 4.167374 4.167462 4.762138 3.168646 3.472597 15 H 3.472775 2.981223 4.167005 3.167635 2.980421 16 H 2.981491 3.472262 4.167359 3.914012 4.166988 17 P 2.418450 2.418582 2.418746 1.816549 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780198 0.000000 13 C 3.167998 3.914043 0.000000 14 H 2.981242 4.167364 1.093297 0.000000 15 H 3.471291 4.166580 1.093222 1.780165 0.000000 16 H 4.166826 4.761710 1.093279 1.780068 1.780543 17 P 2.418301 2.418483 1.816562 2.418683 2.418026 16 17 16 H 0.000000 17 P 2.418476 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878434 -1.505505 -0.511718 2 1 0 1.290170 -2.012061 0.365217 3 1 0 0.190053 -2.183050 -1.023902 4 1 0 1.695467 -1.247423 -1.190759 5 6 0 1.154627 1.114626 0.851070 6 1 0 1.974044 1.385411 0.179878 7 1 0 0.633754 2.024041 1.162339 8 1 0 1.567031 0.620509 1.734859 9 6 0 -1.355623 -0.442556 1.125447 10 1 0 -1.889317 0.458869 1.438233 11 1 0 -2.055376 -1.113391 0.619995 12 1 0 -0.956258 -0.945491 2.010267 13 6 0 -0.677387 0.833479 -1.464965 14 1 0 -1.373575 0.168911 -1.983589 15 1 0 -1.208078 1.740864 -1.164710 16 1 0 0.132542 1.103390 -2.147916 17 15 0 -0.000051 -0.000056 0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089582 3.3082556 3.3081011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34285 -10.37614 -10.37613 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99270 Alpha occ. eigenvalues -- -0.89086 -0.89084 -0.89083 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63374 -0.63371 -0.60228 -0.60225 -0.57881 Alpha occ. eigenvalues -- -0.57878 -0.57873 -0.53930 -0.53928 -0.53922 Alpha virt. eigenvalues -- -0.11012 -0.11006 -0.11005 -0.10153 -0.05111 Alpha virt. eigenvalues -- -0.04129 -0.04123 -0.03825 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00633 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19722 0.19727 0.24756 Alpha virt. eigenvalues -- 0.24758 0.29675 0.43573 0.43577 0.43581 Alpha virt. eigenvalues -- 0.46730 0.46740 0.46742 0.47398 0.56968 Alpha virt. eigenvalues -- 0.56972 0.57675 0.57685 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68547 0.68551 0.69736 0.69740 0.69746 Alpha virt. eigenvalues -- 0.71109 0.71609 0.71610 0.71613 0.74106 Alpha virt. eigenvalues -- 0.74111 0.81607 0.81612 0.81615 1.09551 Alpha virt. eigenvalues -- 1.09562 1.09589 1.22821 1.22824 1.22829 Alpha virt. eigenvalues -- 1.23841 1.30718 1.30723 1.50564 1.50573 Alpha virt. eigenvalues -- 1.50578 1.75100 1.85229 1.85231 1.85233 Alpha virt. eigenvalues -- 1.85329 1.87427 1.87431 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88009 1.93271 1.93274 1.93278 1.96523 Alpha virt. eigenvalues -- 1.96528 1.96534 2.14677 2.14684 2.14695 Alpha virt. eigenvalues -- 2.19100 2.19108 2.19113 2.19409 2.19414 Alpha virt. eigenvalues -- 2.41959 2.47492 2.47500 2.47520 2.61138 Alpha virt. eigenvalues -- 2.61143 2.65362 2.65370 2.65381 2.67378 Alpha virt. eigenvalues -- 2.67389 2.67401 2.95832 3.00652 3.00665 Alpha virt. eigenvalues -- 3.00667 3.22459 3.22463 3.22466 3.24334 Alpha virt. eigenvalues -- 3.24336 3.25156 3.25163 3.25167 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27334 4.27337 4.27348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135587 0.377520 0.377534 0.377518 -0.032255 -0.001795 2 H 0.377520 0.484120 -0.016363 -0.016348 -0.001799 -0.000138 3 H 0.377534 -0.016363 0.484032 -0.016361 0.001667 0.000006 4 H 0.377518 -0.016348 -0.016361 0.484036 -0.001792 0.000785 5 C -0.032255 -0.001799 0.001667 -0.001792 5.135779 0.377506 6 H -0.001795 -0.000138 0.000006 0.000785 0.377506 0.484049 7 H 0.001667 0.000006 -0.000029 0.000006 0.377517 -0.016355 8 H -0.001793 0.000787 0.000006 -0.000137 0.377510 -0.016376 9 C -0.032224 -0.001792 -0.001796 0.001666 -0.032228 0.001666 10 H 0.001667 0.000005 0.000006 -0.000029 -0.001794 0.000006 11 H -0.001794 -0.000137 0.000786 0.000006 0.001667 -0.000029 12 H -0.001793 0.000784 -0.000138 0.000006 -0.001791 0.000006 13 C -0.032255 0.001669 -0.001786 -0.001798 -0.032245 -0.001794 14 H -0.001790 0.000006 0.000782 -0.000138 0.001667 0.000006 15 H 0.001668 -0.000029 0.000005 0.000006 -0.001797 -0.000137 16 H -0.001794 0.000006 -0.000137 0.000786 -0.001795 0.000784 17 P 0.345224 -0.021479 -0.021442 -0.021433 0.345225 -0.021427 7 8 9 10 11 12 1 C 0.001667 -0.001793 -0.032224 0.001667 -0.001794 -0.001793 2 H 0.000006 0.000787 -0.001792 0.000005 -0.000137 0.000784 3 H -0.000029 0.000006 -0.001796 0.000006 0.000786 -0.000138 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377517 0.377510 -0.032228 -0.001794 0.001667 -0.001791 6 H -0.016355 -0.016376 0.001666 0.000006 -0.000029 0.000006 7 H 0.484051 -0.016372 -0.001791 0.000784 0.000006 -0.000137 8 H -0.016372 0.484054 -0.001792 -0.000137 0.000006 0.000783 9 C -0.001791 -0.001792 5.135536 0.377527 0.377528 0.377510 10 H 0.000784 -0.000137 0.377527 0.484053 -0.016370 -0.016347 11 H 0.000006 0.000006 0.377528 -0.016370 0.484073 -0.016369 12 H -0.000137 0.000783 0.377510 -0.016347 -0.016369 0.484067 13 C -0.001794 0.001666 -0.032264 -0.001796 -0.001794 0.001667 14 H 0.000006 -0.000029 -0.001792 -0.000137 0.000785 0.000006 15 H 0.000786 0.000006 -0.001795 0.000787 -0.000138 0.000006 16 H -0.000137 0.000006 0.001667 0.000006 0.000006 -0.000029 17 P -0.021451 -0.021424 0.345234 -0.021446 -0.021449 -0.021447 13 14 15 16 17 1 C -0.032255 -0.001790 0.001668 -0.001794 0.345224 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021479 3 H -0.001786 0.000782 0.000005 -0.000137 -0.021442 4 H -0.001798 -0.000138 0.000006 0.000786 -0.021433 5 C -0.032245 0.001667 -0.001797 -0.001795 0.345225 6 H -0.001794 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001794 0.000006 0.000786 -0.000137 -0.021451 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021424 9 C -0.032264 -0.001792 -0.001795 0.001667 0.345234 10 H -0.001796 -0.000137 0.000787 0.000006 -0.021446 11 H -0.001794 0.000785 -0.000138 0.000006 -0.021449 12 H 0.001667 0.000006 0.000006 -0.000029 -0.021447 13 C 5.135641 0.377518 0.377517 0.377530 0.345234 14 H 0.377518 0.484079 -0.016372 -0.016381 -0.021432 15 H 0.377517 -0.016372 0.484098 -0.016333 -0.021462 16 H 0.377530 -0.016381 -0.016333 0.484040 -0.021438 17 P 0.345234 -0.021432 -0.021462 -0.021438 13.151312 Mulliken charges: 1 1 C -0.510893 2 H 0.193182 3 H 0.193228 4 H 0.193223 5 C -0.511043 6 H 0.193238 7 H 0.193240 8 H 0.193237 9 C -0.510862 10 H 0.193216 11 H 0.193217 12 H 0.193217 13 C -0.510918 14 H 0.193218 15 H 0.193185 16 H 0.193214 17 P 0.725101 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068740 5 C 0.068672 9 C 0.068787 13 C 0.068699 17 P 0.725101 Electronic spatial extent (au): = 603.1907 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2608 YY= -31.2661 ZZ= -31.2636 XY= 0.0016 XZ= 0.0001 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= -0.0026 ZZ= -0.0001 XY= 0.0016 XZ= 0.0001 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2540 YYY= -0.6644 ZZZ= -0.5369 XYY= 1.1537 XXY= -0.0418 XXZ= 0.9219 XZZ= -0.9004 YZZ= 0.7052 YYZ= -0.3819 XYZ= 1.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2147 YYYY= -241.0962 ZZZZ= -242.0243 XXXY= 3.7670 XXXZ= -3.3752 YYYX= -4.0712 YYYZ= 4.8591 ZZZX= 1.9362 ZZZY= -5.7747 XXYY= -76.2717 XXZZ= -75.2832 YYZZ= -78.3296 XXYZ= 0.9410 YYXZ= 1.4458 ZZXY= 0.3321 N-N= 2.626612157949D+02 E-N=-1.693539268647D+03 KE= 4.978535835991D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JCW3 11|05-Mar-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||P(CH3)4 Op timisation||1,1|C,0.1136057689,-0.0453154501,-1.483333766|H,-0.2481590 09,0.9862898208,-1.4908872279|H,1.2068499158,-0.0394262763,-1.49046381 88|H,-0.245776628,-0.555779664,-2.3808398441|C,-2.3083261689,-0.901665 9322,-0.000273119|H,-2.6806961962,-1.4152470664,-0.8906903952|H,-2.681 2209606,-1.4157653613,0.8896055496|H,-2.6813612697,0.1260290091,-0.000 0899922|C,0.1138902071,-0.0453979539,1.483344531|H,-0.2466636279,-0.55 5018098,2.3808518778|H,1.2070895359,-0.0415282449,1.490897173|H,-0.245 9297303,0.9869858305,1.4907555055|C,0.1137657864,-2.6142098612,0.00020 44008|H,1.2070253983,-2.623227219,0.0000479903|H,-0.2464826459,-3.1361 548985,0.8906704902|H,-0.2465276343,-3.1369071544,-0.8898718896|P,-0.4 917378616,-0.9015329003,0.0000724512||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.8270528|RMSD=9.640e-009|RMSF=3.380e-005|Dipole=0.0000113,0. 0002119,0.000177|Quadrupole=0.0017815,-0.0024133,0.0006318,-0.0007757, 0.0010393,0.0007091|PG=C01 [X(C4H12P1)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 16:45:22 2014.