Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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. 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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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3 Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- P(CH4)3+ optimisation 4 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H -0.89326 -0.51572 1.86237 H 0.89326 -0.51572 1.86237 H 0. 1.03144 1.86237 C 0. -1.42308 -0.50314 H -0.89326 -1.92777 -0.13456 H 0. -1.41205 -1.59324 H 0.89326 -1.92777 -0.13456 C -1.23243 0.71154 -0.50314 H -1.22287 1.73747 -0.13456 H -1.22287 0.70602 -1.59324 H -2.11612 0.1903 -0.13456 C 1.23243 0.71154 -0.50314 H 2.11612 0.1903 -0.13456 H 1.22287 0.70602 -1.59324 H 1.22287 1.73747 -0.13456 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0451 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0451 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.891 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0451 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.891 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.891 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0451 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0451 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.891 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0451 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.891 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.891 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0451 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0451 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.891 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0451 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.891 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.891 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0451 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0451 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.891 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0451 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.891 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.891 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509410 2 1 0 -0.893255 -0.515721 1.862371 3 1 0 0.893255 -0.515721 1.862371 4 1 0 0.000000 1.031443 1.862371 5 6 0 0.000000 -1.423085 -0.503137 6 1 0 -0.893255 -1.927767 -0.134564 7 1 0 0.000000 -1.412046 -1.593244 8 1 0 0.893255 -1.927767 -0.134564 9 6 0 -1.232428 0.711542 -0.503137 10 1 0 -1.222868 1.737466 -0.134564 11 1 0 -1.222868 0.706023 -1.593244 12 1 0 -2.116123 0.190302 -0.134564 13 6 0 1.232428 0.711542 -0.503137 14 1 0 2.116123 0.190302 -0.134564 15 1 0 1.222868 0.706023 -1.593244 16 1 0 1.222868 1.737466 -0.134564 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786511 0.000000 4 H 1.090163 1.786511 1.786511 0.000000 5 C 2.464855 2.686418 2.686418 3.408861 0.000000 6 H 2.686418 2.445735 3.028736 3.680024 1.090163 7 H 3.408861 3.680024 3.680024 4.232246 1.090163 8 H 2.686418 3.028736 2.445735 3.680024 1.090163 9 C 2.464855 2.686418 3.408861 2.686418 2.464855 10 H 2.686418 3.028736 3.680024 2.445735 3.408861 11 H 3.408861 3.680024 4.232246 3.680024 2.686418 12 H 2.686418 2.445735 3.680024 3.028736 2.686418 13 C 2.464855 3.408861 2.686418 2.686418 2.464855 14 H 2.686418 3.680024 2.445735 3.028736 2.686418 15 H 3.408861 4.232246 3.680024 3.680024 2.686418 16 H 2.686418 3.680024 3.028736 2.445735 3.408861 17 P 1.509410 2.128920 2.128920 2.128920 1.509410 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786511 1.786511 0.000000 9 C 2.686418 2.686418 3.408861 0.000000 10 H 3.680024 3.680024 4.232246 1.090163 0.000000 11 H 3.028736 2.445735 3.680024 1.090163 1.786511 12 H 2.445735 3.028736 3.680024 1.090163 1.786511 13 C 3.408861 2.686418 2.686418 2.464855 2.686418 14 H 3.680024 3.028736 2.445735 3.408861 3.680024 15 H 3.680024 2.445735 3.028736 2.686418 3.028736 16 H 4.232246 3.680024 3.680024 2.686418 2.445735 17 P 2.128920 2.128920 2.128920 1.509410 2.128920 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686418 3.408861 0.000000 14 H 3.680024 4.232246 1.090163 0.000000 15 H 2.445735 3.680024 1.090163 1.786511 0.000000 16 H 3.028736 3.680024 1.090163 1.786511 1.786511 17 P 2.128920 2.128920 1.509410 2.128920 2.128920 16 17 16 H 0.000000 17 P 2.128920 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871458 -0.871458 0.871458 2 1 0 1.496325 -0.233071 1.496325 3 1 0 0.233071 -1.496325 1.496325 4 1 0 1.496325 -1.496325 0.233071 5 6 0 -0.871458 0.871458 0.871458 6 1 0 -0.233071 1.496325 1.496325 7 1 0 -1.496325 1.496325 0.233071 8 1 0 -1.496325 0.233071 1.496325 9 6 0 0.871458 0.871458 -0.871458 10 1 0 1.496325 0.233071 -1.496325 11 1 0 0.233071 1.496325 -1.496325 12 1 0 1.496325 1.496325 -0.233071 13 6 0 -0.871458 -0.871458 -0.871458 14 1 0 -1.496325 -1.496325 -0.233071 15 1 0 -1.496325 -0.233071 -1.496325 16 1 0 -0.233071 -1.496325 -1.496325 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175150 4.6175150 4.6175150 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 304.2664233166 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 8.99D-04 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.566285399 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 1.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25511 -10.35200 -10.35200 -10.35200 -10.35199 Alpha occ. eigenvalues -- -6.76042 -4.91919 -4.91919 -4.91919 -1.10794 Alpha occ. eigenvalues -- -0.93526 -0.93526 -0.93526 -0.72340 -0.68673 Alpha occ. eigenvalues -- -0.68673 -0.68673 -0.63964 -0.63964 -0.58291 Alpha occ. eigenvalues -- -0.58291 -0.58291 -0.55638 -0.55638 -0.55638 Alpha virt. eigenvalues -- -0.12462 -0.08661 -0.08661 -0.08661 -0.05657 Alpha virt. eigenvalues -- -0.05657 -0.03086 -0.03086 -0.03086 0.03386 Alpha virt. eigenvalues -- 0.03386 0.03386 0.05644 0.05644 0.05644 Alpha virt. eigenvalues -- 0.15334 0.21258 0.21258 0.21258 0.28581 Alpha virt. eigenvalues -- 0.28581 0.36127 0.41829 0.41829 0.41829 Alpha virt. eigenvalues -- 0.51183 0.51183 0.51183 0.52433 0.52433 Alpha virt. eigenvalues -- 0.57955 0.62678 0.62678 0.62678 0.67012 Alpha virt. eigenvalues -- 0.67012 0.67012 0.68030 0.68030 0.68030 Alpha virt. eigenvalues -- 0.71342 0.77829 0.77829 0.77829 0.79082 Alpha virt. eigenvalues -- 0.79082 1.12193 1.12193 1.12193 1.16378 Alpha virt. eigenvalues -- 1.26432 1.26432 1.26432 1.27305 1.27305 Alpha virt. eigenvalues -- 1.27305 1.43866 1.43866 1.68129 1.68129 Alpha virt. eigenvalues -- 1.68129 1.81604 1.81604 1.81604 1.83088 Alpha virt. eigenvalues -- 1.85404 1.85404 1.85404 1.90628 1.90628 Alpha virt. eigenvalues -- 1.90628 1.91764 1.91764 2.02055 2.17827 Alpha virt. eigenvalues -- 2.17827 2.17827 2.18888 2.18888 2.18888 Alpha virt. eigenvalues -- 2.35816 2.35816 2.36286 2.36286 2.36286 Alpha virt. eigenvalues -- 2.46315 2.46315 2.46315 2.51720 2.65374 Alpha virt. eigenvalues -- 2.65374 2.65394 2.65394 2.65394 2.73553 Alpha virt. eigenvalues -- 2.73553 2.73553 2.93877 3.03887 3.03887 Alpha virt. eigenvalues -- 3.03887 3.19874 3.19874 3.19874 3.22419 Alpha virt. eigenvalues -- 3.22419 3.22419 3.33273 3.33273 3.46752 Alpha virt. eigenvalues -- 4.39253 4.39253 4.39253 4.42658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136138 0.377791 0.377791 0.377791 -0.082760 -0.008628 2 H 0.377791 0.478316 -0.009228 -0.009228 -0.008628 0.000853 3 H 0.377791 -0.009228 0.478316 -0.009228 -0.008628 -0.000429 4 H 0.377791 -0.009228 -0.009228 0.478316 0.005675 0.000133 5 C -0.082760 -0.008628 -0.008628 0.005675 5.136138 0.377791 6 H -0.008628 0.000853 -0.000429 0.000133 0.377791 0.478316 7 H 0.005675 0.000133 0.000133 -0.000160 0.377791 -0.009228 8 H -0.008628 -0.000429 0.000853 0.000133 0.377791 -0.009228 9 C -0.082760 -0.008628 0.005675 -0.008628 -0.082760 -0.008628 10 H -0.008628 -0.000429 0.000133 0.000853 0.005675 0.000133 11 H 0.005675 0.000133 -0.000160 0.000133 -0.008628 -0.000429 12 H -0.008628 0.000853 0.000133 -0.000429 -0.008628 0.000853 13 C -0.082760 0.005675 -0.008628 -0.008628 -0.082760 0.005675 14 H -0.008628 0.000133 0.000853 -0.000429 -0.008628 0.000133 15 H 0.005675 -0.000160 0.000133 0.000133 -0.008628 0.000133 16 H -0.008628 0.000133 -0.000429 0.000853 0.005675 -0.000160 17 P 0.426247 -0.025010 -0.025010 -0.025010 0.426247 -0.025010 7 8 9 10 11 12 1 C 0.005675 -0.008628 -0.082760 -0.008628 0.005675 -0.008628 2 H 0.000133 -0.000429 -0.008628 -0.000429 0.000133 0.000853 3 H 0.000133 0.000853 0.005675 0.000133 -0.000160 0.000133 4 H -0.000160 0.000133 -0.008628 0.000853 0.000133 -0.000429 5 C 0.377791 0.377791 -0.082760 0.005675 -0.008628 -0.008628 6 H -0.009228 -0.009228 -0.008628 0.000133 -0.000429 0.000853 7 H 0.478316 -0.009228 -0.008628 0.000133 0.000853 -0.000429 8 H -0.009228 0.478316 0.005675 -0.000160 0.000133 0.000133 9 C -0.008628 0.005675 5.136138 0.377791 0.377791 0.377791 10 H 0.000133 -0.000160 0.377791 0.478316 -0.009228 -0.009228 11 H 0.000853 0.000133 0.377791 -0.009228 0.478316 -0.009228 12 H -0.000429 0.000133 0.377791 -0.009228 -0.009228 0.478316 13 C -0.008628 -0.008628 -0.082760 -0.008628 -0.008628 0.005675 14 H -0.000429 0.000853 0.005675 0.000133 0.000133 -0.000160 15 H 0.000853 -0.000429 -0.008628 -0.000429 0.000853 0.000133 16 H 0.000133 0.000133 -0.008628 0.000853 -0.000429 0.000133 17 P -0.025010 -0.025010 0.426247 -0.025010 -0.025010 -0.025010 13 14 15 16 17 1 C -0.082760 -0.008628 0.005675 -0.008628 0.426247 2 H 0.005675 0.000133 -0.000160 0.000133 -0.025010 3 H -0.008628 0.000853 0.000133 -0.000429 -0.025010 4 H -0.008628 -0.000429 0.000133 0.000853 -0.025010 5 C -0.082760 -0.008628 -0.008628 0.005675 0.426247 6 H 0.005675 0.000133 0.000133 -0.000160 -0.025010 7 H -0.008628 -0.000429 0.000853 0.000133 -0.025010 8 H -0.008628 0.000853 -0.000429 0.000133 -0.025010 9 C -0.082760 0.005675 -0.008628 -0.008628 0.426247 10 H -0.008628 0.000133 -0.000429 0.000853 -0.025010 11 H -0.008628 0.000133 0.000853 -0.000429 -0.025010 12 H 0.005675 -0.000160 0.000133 0.000133 -0.025010 13 C 5.136138 0.377791 0.377791 0.377791 0.426247 14 H 0.377791 0.478316 -0.009228 -0.009228 -0.025010 15 H 0.377791 -0.009228 0.478316 -0.009228 -0.025010 16 H 0.377791 -0.009228 -0.009228 0.478316 -0.025010 17 P 0.426247 -0.025010 -0.025010 -0.025010 13.316807 Mulliken charges: 1 1 C -0.412737 2 H 0.197719 3 H 0.197719 4 H 0.197719 5 C -0.412737 6 H 0.197719 7 H 0.197719 8 H 0.197719 9 C -0.412737 10 H 0.197719 11 H 0.197719 12 H 0.197719 13 C -0.412737 14 H 0.197719 15 H 0.197719 16 H 0.197719 17 P 0.278323 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180419 5 C 0.180419 9 C 0.180419 13 C 0.180419 17 P 0.278323 Electronic spatial extent (au): = 460.9842 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0558 YY= -32.0558 ZZ= -32.0558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 2.0380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.3452 YYYY= -190.3452 ZZZZ= -190.3452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2901 XXZZ= -59.2901 YYZZ= -59.2901 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.042664233166D+02 E-N=-1.778710275119D+03 KE= 5.009712879523D+02 Symmetry A KE= 2.857002811865D+02 Symmetry B1 KE= 7.175700225526D+01 Symmetry B2 KE= 7.175700225526D+01 Symmetry B3 KE= 7.175700225526D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000001 0.252568563 2 1 0.001094555 0.000631942 0.012333620 3 1 -0.001094555 0.000631942 0.012333620 4 1 0.000000000 -0.001263883 0.012333620 5 6 0.000000000 -0.238123925 -0.084189520 6 1 0.001094555 -0.011417602 -0.004707007 7 1 0.000000000 -0.012049543 -0.002919606 8 1 -0.001094555 -0.011417602 -0.004707007 9 6 -0.206221368 0.119061962 -0.084189521 10 1 -0.010435211 0.004760889 -0.004707007 11 1 -0.010435211 0.006024772 -0.002919606 12 1 -0.009340656 0.006656713 -0.004707007 13 6 0.206221368 0.119061962 -0.084189521 14 1 0.009340656 0.006656713 -0.004707007 15 1 0.010435210 0.006024772 -0.002919606 16 1 0.010435210 0.004760889 -0.004707007 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.252568563 RMS 0.070988552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289569424 RMS 0.064325049 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 --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08906 0.08906 0.08906 Eigenvalues --- 0.08906 0.08906 0.08906 0.08906 0.08906 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 0.16432 0.16432 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.73643 0.73643 0.73643 0.73643 RFO step: Lambda=-3.24207488D-01 EMin= 5.00820708D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07403540 RMS(Int)= 0.00010724 Iteration 2 RMS(Cart)= 0.00008429 RMS(Int)= 0.00005714 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005714 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R2 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R3 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R4 2.85237 0.28957 0.00000 0.14604 0.14604 2.99841 R5 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R6 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R7 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R8 2.85237 0.28957 0.00000 0.14604 0.14604 2.99841 R9 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R10 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R11 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R12 2.85237 0.28957 0.00000 0.14604 0.14604 2.99841 R13 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R14 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R15 2.06011 0.00280 0.00000 0.00223 0.00223 2.06234 R16 2.85237 0.28957 0.00000 0.14604 0.14604 2.99841 A1 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A2 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A3 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A4 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A5 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A6 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A7 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A8 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A9 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A10 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A11 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A12 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A13 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A14 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A15 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A16 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A17 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A18 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A19 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A20 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A21 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A22 1.92065 -0.01244 0.00000 -0.01374 -0.01385 1.90680 A23 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A24 1.90051 0.01272 0.00000 0.01405 0.01394 1.91445 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.289569 0.000450 NO RMS Force 0.064325 0.000300 NO Maximum Displacement 0.173893 0.001800 NO RMS Displacement 0.073983 0.001200 NO Predicted change in Energy=-1.416275D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.586689 2 1 0 -0.889868 -0.513766 1.954391 3 1 0 0.889868 -0.513766 1.954391 4 1 0 0.000000 1.027531 1.954391 5 6 0 0.000000 -1.495945 -0.528896 6 1 0 -0.889868 -2.013873 -0.167081 7 1 0 0.000000 -1.500107 -1.620230 8 1 0 0.889868 -2.013873 -0.167081 9 6 0 -1.295526 0.747972 -0.528896 10 1 0 -1.299131 1.777585 -0.167081 11 1 0 -1.299131 0.750054 -1.620230 12 1 0 -2.188999 0.236288 -0.167081 13 6 0 1.295526 0.747972 -0.528896 14 1 0 2.188999 0.236288 -0.167081 15 1 0 1.299131 0.750054 -1.620230 16 1 0 1.299131 1.777585 -0.167081 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091341 0.000000 3 H 1.091341 1.779736 0.000000 4 H 1.091341 1.779736 1.779736 0.000000 5 C 2.591052 2.814828 2.814828 3.540430 0.000000 6 H 2.814828 2.598262 3.149353 3.813482 1.091341 7 H 3.540430 3.813482 3.813482 4.377998 1.091341 8 H 2.814828 3.149353 2.598262 3.813482 1.091341 9 C 2.591052 2.814828 3.540430 2.814828 2.591052 10 H 2.814828 3.149353 3.813482 2.598262 3.540430 11 H 3.540430 3.813482 4.377998 3.813482 2.814828 12 H 2.814828 2.598262 3.813482 3.149353 2.814828 13 C 2.591052 3.540430 2.814828 2.814828 2.591052 14 H 2.814828 3.813482 2.598262 3.149353 2.814828 15 H 3.540430 4.377998 3.813482 3.813482 2.814828 16 H 2.814828 3.813482 3.149353 2.598262 3.540430 17 P 1.586689 2.208046 2.208046 2.208046 1.586689 6 7 8 9 10 6 H 0.000000 7 H 1.779736 0.000000 8 H 1.779736 1.779736 0.000000 9 C 2.814828 2.814828 3.540430 0.000000 10 H 3.813482 3.813482 4.377998 1.091341 0.000000 11 H 3.149353 2.598262 3.813482 1.091341 1.779736 12 H 2.598262 3.149353 3.813482 1.091341 1.779736 13 C 3.540430 2.814828 2.814828 2.591052 2.814828 14 H 3.813482 3.149353 2.598262 3.540430 3.813482 15 H 3.813482 2.598262 3.149353 2.814828 3.149353 16 H 4.377998 3.813482 3.813482 2.814828 2.598262 17 P 2.208046 2.208046 2.208046 1.586689 2.208046 11 12 13 14 15 11 H 0.000000 12 H 1.779736 0.000000 13 C 2.814828 3.540430 0.000000 14 H 3.813482 4.377998 1.091341 0.000000 15 H 2.598262 3.813482 1.091341 1.779736 0.000000 16 H 3.149353 3.813482 1.091341 1.779736 1.779736 17 P 2.208046 2.208046 1.586689 2.208046 2.208046 16 17 16 H 0.000000 17 P 2.208046 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916075 0.916075 0.916075 2 1 0 0.289392 1.547856 1.547856 3 1 0 1.547856 0.289392 1.547856 4 1 0 1.547856 1.547856 0.289392 5 6 0 -0.916075 -0.916075 0.916075 6 1 0 -1.547856 -0.289392 1.547856 7 1 0 -1.547856 -1.547856 0.289392 8 1 0 -0.289392 -1.547856 1.547856 9 6 0 -0.916075 0.916075 -0.916075 10 1 0 -0.289392 1.547856 -1.547856 11 1 0 -1.547856 0.289392 -1.547856 12 1 0 -1.547856 1.547856 -0.289392 13 6 0 0.916075 -0.916075 -0.916075 14 1 0 1.547856 -1.547856 -0.289392 15 1 0 0.289392 -1.547856 -1.547856 16 1 0 1.547856 -0.289392 -1.547856 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2160046 4.2160046 4.2160046 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 292.1453855086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.33D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.703035375 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000001 0.150287817 2 1 0.000413538 0.000238756 0.007772509 3 1 -0.000413537 0.000238756 0.007772509 4 1 0.000000000 -0.000477512 0.007772509 5 6 0.000000000 -0.141692713 -0.050095938 6 1 0.000413538 -0.007248406 -0.002815938 7 1 0.000000000 -0.007487162 -0.002140634 8 1 -0.000413537 -0.007248406 -0.002815938 9 6 -0.122709489 0.070846356 -0.050095939 10 1 -0.006484073 0.003266069 -0.002815938 11 1 -0.006484073 0.003743581 -0.002140634 12 1 -0.006070535 0.003982337 -0.002815938 13 6 0.122709488 0.070846356 -0.050095939 14 1 0.006070535 0.003982337 -0.002815938 15 1 0.006484073 0.003743581 -0.002140634 16 1 0.006484073 0.003266069 -0.002815938 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.150287817 RMS 0.042258168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173605343 RMS 0.038576451 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-01 DEPred=-1.42D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10715763 RMS(Int)= 0.02040830 Iteration 2 RMS(Cart)= 0.04052863 RMS(Int)= 0.00031729 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031729 ClnCor: largest displacement from symmetrization is 2.92D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R2 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R3 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R4 2.99841 0.17361 0.29207 0.00000 0.29207 3.29048 R5 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R6 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R7 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R8 2.99841 0.17361 0.29207 0.00000 0.29207 3.29048 R9 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R10 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R11 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R12 2.99841 0.17361 0.29207 0.00000 0.29207 3.29048 R13 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R14 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R15 2.06234 0.00217 0.00445 0.00000 0.00445 2.06679 R16 2.99841 0.17361 0.29207 0.00000 0.29207 3.29048 A1 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A2 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A3 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A4 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A5 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A6 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A7 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A8 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A9 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A10 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A11 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A12 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A13 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A14 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A15 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A16 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A17 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A18 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A19 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A20 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A21 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A22 1.90680 -0.00771 -0.02769 0.00000 -0.02826 1.87854 A23 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A24 1.91445 0.00765 0.02788 0.00000 0.02728 1.94172 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.173605 0.000450 NO RMS Force 0.038576 0.000300 NO Maximum Displacement 0.346387 0.001800 NO RMS Displacement 0.147496 0.001200 NO Predicted change in Energy=-6.928675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.741248 2 1 0 -0.882754 -0.509658 2.137691 3 1 0 0.882754 -0.509658 2.137691 4 1 0 0.000000 1.019317 2.137691 5 6 0 0.000000 -1.641664 -0.580416 6 1 0 -0.882754 -2.185321 -0.232053 7 1 0 0.000000 -1.675662 -1.673585 8 1 0 0.882754 -2.185321 -0.232053 9 6 0 -1.421723 0.820832 -0.580416 10 1 0 -1.451166 1.857148 -0.232053 11 1 0 -1.451166 0.837831 -1.673585 12 1 0 -2.333920 0.328173 -0.232053 13 6 0 1.421723 0.820832 -0.580416 14 1 0 2.333920 0.328173 -0.232053 15 1 0 1.451166 0.837831 -1.673585 16 1 0 1.451166 1.857148 -0.232053 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093697 0.000000 3 H 1.093697 1.765508 0.000000 4 H 1.093697 1.765508 1.765508 0.000000 5 C 2.843446 3.073890 3.073890 3.803804 0.000000 6 H 3.073890 2.902332 3.397139 4.082235 1.093697 7 H 3.803804 4.082235 4.082235 4.667841 1.093697 8 H 3.073890 3.397139 2.902332 4.082235 1.093697 9 C 2.843446 3.073890 3.803804 3.073890 2.843446 10 H 3.073890 3.397139 4.082235 2.902332 3.803804 11 H 3.803804 4.082235 4.667841 4.082235 3.073890 12 H 3.073890 2.902332 4.082235 3.397139 3.073890 13 C 2.843446 3.803804 3.073890 3.073890 2.843446 14 H 3.073890 4.082235 2.902332 3.397139 3.073890 15 H 3.803804 4.667841 4.082235 4.082235 3.073890 16 H 3.073890 4.082235 3.397139 2.902332 3.803804 17 P 1.741248 2.368276 2.368276 2.368276 1.741248 6 7 8 9 10 6 H 0.000000 7 H 1.765508 0.000000 8 H 1.765508 1.765508 0.000000 9 C 3.073890 3.073890 3.803804 0.000000 10 H 4.082235 4.082235 4.667841 1.093697 0.000000 11 H 3.397139 2.902332 4.082235 1.093697 1.765508 12 H 2.902332 3.397139 4.082235 1.093697 1.765508 13 C 3.803804 3.073890 3.073890 2.843446 3.073890 14 H 4.082235 3.397139 2.902332 3.803804 4.082235 15 H 4.082235 2.902332 3.397139 3.073890 3.397139 16 H 4.667841 4.082235 4.082235 3.073890 2.902332 17 P 2.368276 2.368276 2.368276 1.741248 2.368276 11 12 13 14 15 11 H 0.000000 12 H 1.765508 0.000000 13 C 3.073890 3.803804 0.000000 14 H 4.082235 4.667841 1.093697 0.000000 15 H 2.902332 4.082235 1.093697 1.765508 0.000000 16 H 3.397139 4.082235 1.093697 1.765508 1.765508 17 P 2.368276 2.368276 1.741248 2.368276 2.368276 16 17 16 H 0.000000 17 P 2.368276 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005310 1.005310 1.005310 2 1 0 0.401928 1.650331 1.650331 3 1 0 1.650331 0.401928 1.650331 4 1 0 1.650331 1.650331 0.401928 5 6 0 -1.005310 -1.005310 1.005310 6 1 0 -1.650331 -0.401928 1.650331 7 1 0 -1.650331 -1.650331 0.401928 8 1 0 -0.401928 -1.650331 1.650331 9 6 0 -1.005310 1.005310 -1.005310 10 1 0 -0.401928 1.650331 -1.650331 11 1 0 -1.650331 0.401928 -1.650331 12 1 0 -1.650331 1.650331 -0.401928 13 6 0 1.005310 -1.005310 -1.005310 14 1 0 1.650331 -1.650331 -0.401928 15 1 0 0.401928 -1.650331 -1.650331 16 1 0 1.650331 -0.401928 -1.650331 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5529231 3.5529231 3.5529231 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9132656604 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.59D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.817521533 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.036950352 2 1 -0.000684662 -0.000395290 -0.000662721 3 1 0.000684662 -0.000395290 -0.000662721 4 1 0.000000000 0.000790580 -0.000662721 5 6 0.000000000 -0.034837126 -0.012316784 6 1 -0.000684662 0.000493056 0.000593590 7 1 0.000000000 0.000888346 -0.000524459 8 1 0.000684662 0.000493056 0.000593590 9 6 -0.030169836 0.017418563 -0.012316784 10 1 0.000769330 0.000346407 0.000593590 11 1 0.000769330 -0.000444173 -0.000524459 12 1 0.000084668 -0.000839463 0.000593590 13 6 0.030169836 0.017418563 -0.012316784 14 1 -0.000084668 -0.000839463 0.000593590 15 1 -0.000769330 -0.000444173 -0.000524459 16 1 -0.000769330 0.000346407 0.000593590 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036950352 RMS 0.010360260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034962190 RMS 0.007739703 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 --- 0.05008 0.05008 0.05008 0.05008 0.08602 Eigenvalues --- 0.08602 0.08602 0.08602 0.08602 0.08602 Eigenvalues --- 0.08602 0.08602 0.08643 0.08643 0.08643 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 0.16432 0.16432 0.16513 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34803 0.47060 0.73643 0.73643 0.73643 RFO step: Lambda=-6.92720367D-04 EMin= 5.00820708D-02 Quartic linear search produced a step of 0.42940. Iteration 1 RMS(Cart)= 0.05716248 RMS(Int)= 0.00008433 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00008432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008432 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R2 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R3 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R4 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R5 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R6 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R7 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R8 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R9 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R10 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R11 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R12 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 R13 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R14 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R15 2.06679 0.00050 0.00191 0.00054 0.00245 2.06924 R16 3.29048 0.03496 0.12542 0.00482 0.13024 3.42072 A1 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A2 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A3 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A4 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A5 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A6 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A7 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A8 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A9 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A10 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A11 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A12 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A13 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A14 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A15 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A16 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A17 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A18 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A19 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A20 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A21 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A22 1.87854 0.00093 -0.01214 0.01341 0.00112 1.87966 A23 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A24 1.94172 -0.00088 0.01171 -0.01261 -0.00106 1.94067 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.034962 0.000450 NO RMS Force 0.007740 0.000300 NO Maximum Displacement 0.130237 0.001800 NO RMS Displacement 0.057161 0.001200 NO Predicted change in Energy=-2.437014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.810166 2 1 0 -0.884164 -0.510472 2.206002 3 1 0 0.884164 -0.510472 2.206002 4 1 0 0.000000 1.020944 2.206002 5 6 0 0.000000 -1.706641 -0.603389 6 1 0 -0.884164 -2.249996 -0.254056 7 1 0 0.000000 -1.739524 -1.697890 8 1 0 0.884164 -2.249996 -0.254056 9 6 0 -1.477994 0.853320 -0.603389 10 1 0 -1.506472 1.890706 -0.254056 11 1 0 -1.506472 0.869762 -1.697890 12 1 0 -2.390636 0.359290 -0.254056 13 6 0 1.477994 0.853320 -0.603389 14 1 0 2.390636 0.359290 -0.254056 15 1 0 1.506472 0.869762 -1.697890 16 1 0 1.506472 1.890706 -0.254056 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094995 0.000000 3 H 1.094995 1.768328 0.000000 4 H 1.094995 1.768328 1.768328 0.000000 5 C 2.955989 3.178874 3.178874 3.915661 0.000000 6 H 3.178874 3.012944 3.493539 4.187205 1.094995 7 H 3.915661 4.187205 4.187205 4.781272 1.094995 8 H 3.178874 3.493539 3.012944 4.187205 1.094995 9 C 2.955989 3.178874 3.915661 3.178874 2.955989 10 H 3.178874 3.493539 4.187205 3.012944 3.915661 11 H 3.915661 4.187205 4.781272 4.187205 3.178874 12 H 3.178874 3.012944 4.187205 3.493539 3.178874 13 C 2.955989 3.915661 3.178874 3.178874 2.955989 14 H 3.178874 4.187205 3.012944 3.493539 3.178874 15 H 3.915661 4.781272 4.187205 4.187205 3.178874 16 H 3.178874 4.187205 3.493539 3.012944 3.915661 17 P 1.810166 2.430797 2.430797 2.430797 1.810166 6 7 8 9 10 6 H 0.000000 7 H 1.768328 0.000000 8 H 1.768328 1.768328 0.000000 9 C 3.178874 3.178874 3.915661 0.000000 10 H 4.187205 4.187205 4.781272 1.094995 0.000000 11 H 3.493539 3.012944 4.187205 1.094995 1.768328 12 H 3.012944 3.493539 4.187205 1.094995 1.768328 13 C 3.915661 3.178874 3.178874 2.955989 3.178874 14 H 4.187205 3.493539 3.012944 3.915661 4.187205 15 H 4.187205 3.012944 3.493539 3.178874 3.493539 16 H 4.781272 4.187205 4.187205 3.178874 3.012944 17 P 2.430797 2.430797 2.430797 1.810166 2.430797 11 12 13 14 15 11 H 0.000000 12 H 1.768328 0.000000 13 C 3.178874 3.915661 0.000000 14 H 4.187205 4.781272 1.094995 0.000000 15 H 3.012944 4.187205 1.094995 1.768328 0.000000 16 H 3.493539 4.187205 1.094995 1.768328 1.768328 17 P 2.430797 2.430797 1.810166 2.430797 2.430797 16 17 16 H 0.000000 17 P 2.430797 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045100 1.045100 1.045100 2 1 0 0.440038 1.690435 1.690435 3 1 0 1.690435 0.440038 1.690435 4 1 0 1.690435 1.690435 0.440038 5 6 0 -1.045100 -1.045100 1.045100 6 1 0 -1.690435 -0.440038 1.690435 7 1 0 -1.690435 -1.690435 0.440038 8 1 0 -0.440038 -1.690435 1.690435 9 6 0 -1.045100 1.045100 -1.045100 10 1 0 -0.440038 1.690435 -1.690435 11 1 0 -1.690435 0.440038 -1.690435 12 1 0 -1.690435 1.690435 -0.440038 13 6 0 1.045100 -1.045100 -1.045100 14 1 0 1.690435 -1.690435 -0.440038 15 1 0 0.440038 -1.690435 -1.690435 16 1 0 1.690435 -0.440038 -1.690435 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3140799 3.3140799 3.3140799 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8050125580 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.35D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.826264627 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.008815621 2 1 -0.000284533 -0.000164275 -0.002794635 3 1 0.000284533 -0.000164275 -0.002794635 4 1 0.000000000 0.000328550 -0.002794635 5 6 0.000000000 -0.008311447 -0.002938540 6 1 -0.000284533 0.002580049 0.001086425 7 1 0.000000000 0.002744324 0.000621785 8 1 0.000284533 0.002580049 0.001086425 9 6 -0.007197924 0.004155723 -0.002938540 10 1 0.002376654 -0.001043612 0.001086425 11 1 0.002376654 -0.001372162 0.000621785 12 1 0.002092121 -0.001536437 0.001086425 13 6 0.007197924 0.004155723 -0.002938540 14 1 -0.002092121 -0.001536437 0.001086425 15 1 -0.002376654 -0.001372162 0.000621785 16 1 -0.002376654 -0.001043612 0.001086425 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815621 RMS 0.002821055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002813740 RMS 0.001506219 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.74D-03 DEPred=-2.44D-03 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8200D-01 Trust test= 3.59D+00 RLast= 2.61D-01 DXMaxT set to 7.82D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08609 Eigenvalues --- 0.08609 0.08609 0.08609 0.08609 0.08609 Eigenvalues --- 0.08609 0.08609 0.08643 0.08643 0.08643 Eigenvalues --- 0.15802 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.27866 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34907 0.73643 0.73643 0.73643 RFO step: Lambda=-1.11271411D-03 EMin= 5.00820708D-02 Quartic linear search produced a step of 0.01851. Iteration 1 RMS(Cart)= 0.01006079 RMS(Int)= 0.00013802 Iteration 2 RMS(Cart)= 0.00013654 RMS(Int)= 0.00006842 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006842 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R2 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R3 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R4 3.42072 0.00043 0.00241 0.00543 0.00784 3.42856 R5 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R6 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R7 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R8 3.42072 0.00043 0.00241 0.00543 0.00784 3.42856 R9 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R10 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R11 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R12 3.42072 0.00043 0.00241 0.00543 0.00784 3.42856 R13 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R14 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R15 2.06924 -0.00070 0.00005 -0.00196 -0.00191 2.06733 R16 3.42072 0.00043 0.00241 0.00543 0.00784 3.42856 A1 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A2 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A3 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A4 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A5 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A6 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A7 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A8 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A9 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A10 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A11 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A12 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A13 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A14 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A15 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A16 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A17 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A18 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A19 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A20 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A21 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A22 1.87966 0.00281 0.00002 0.01701 0.01690 1.89657 A23 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A24 1.94067 -0.00265 -0.00002 -0.01602 -0.01617 1.92450 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.026092 0.001800 NO RMS Displacement 0.010145 0.001200 NO Predicted change in Energy=-5.593839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.814314 2 1 0 -0.888770 -0.513132 2.193238 3 1 0 0.888770 -0.513132 2.193238 4 1 0 0.000000 1.026264 2.193238 5 6 0 0.000000 -1.710552 -0.604771 6 1 0 -0.888770 -2.238848 -0.247294 7 1 0 0.000000 -1.725717 -1.698650 8 1 0 0.888770 -2.238848 -0.247294 9 6 0 -1.481381 0.855276 -0.604771 10 1 0 -1.494514 1.889122 -0.247294 11 1 0 -1.494514 0.862858 -1.698650 12 1 0 -2.383285 0.349726 -0.247294 13 6 0 1.481381 0.855276 -0.604771 14 1 0 2.383285 0.349726 -0.247294 15 1 0 1.494514 0.862858 -1.698650 16 1 0 1.494514 1.889122 -0.247294 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093984 0.000000 3 H 1.093984 1.777541 0.000000 4 H 1.093984 1.777541 1.777541 0.000000 5 C 2.962762 3.170581 3.170581 3.913951 0.000000 6 H 3.170581 2.989029 3.477635 4.172177 1.093984 7 H 3.913951 4.172177 4.172177 4.766569 1.093984 8 H 3.170581 3.477635 2.989029 4.172177 1.093984 9 C 2.962762 3.170581 3.913951 3.170581 2.962762 10 H 3.170581 3.477635 4.172177 2.989029 3.913951 11 H 3.913951 4.172177 4.766569 4.172177 3.170581 12 H 3.170581 2.989029 4.172177 3.477635 3.170581 13 C 2.962762 3.913951 3.170581 3.170581 2.962762 14 H 3.170581 4.172177 2.989029 3.477635 3.170581 15 H 3.913951 4.766569 4.172177 4.172177 3.170581 16 H 3.170581 4.172177 3.477635 2.989029 3.913951 17 P 1.814314 2.421468 2.421468 2.421468 1.814314 6 7 8 9 10 6 H 0.000000 7 H 1.777541 0.000000 8 H 1.777541 1.777541 0.000000 9 C 3.170581 3.170581 3.913951 0.000000 10 H 4.172177 4.172177 4.766569 1.093984 0.000000 11 H 3.477635 2.989029 4.172177 1.093984 1.777541 12 H 2.989029 3.477635 4.172177 1.093984 1.777541 13 C 3.913951 3.170581 3.170581 2.962762 3.170581 14 H 4.172177 3.477635 2.989029 3.913951 4.172177 15 H 4.172177 2.989029 3.477635 3.170581 3.477635 16 H 4.766569 4.172177 4.172177 3.170581 2.989029 17 P 2.421468 2.421468 2.421468 1.814314 2.421468 11 12 13 14 15 11 H 0.000000 12 H 1.777541 0.000000 13 C 3.170581 3.913951 0.000000 14 H 4.172177 4.766569 1.093984 0.000000 15 H 2.989029 4.172177 1.093984 1.777541 0.000000 16 H 3.477635 4.172177 1.093984 1.777541 1.777541 17 P 2.421468 2.421468 1.814314 2.421468 2.421468 16 17 16 H 0.000000 17 P 2.421468 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047495 1.047495 1.047495 2 1 0 0.428326 1.685237 1.685237 3 1 0 1.685237 0.428326 1.685237 4 1 0 1.685237 1.685237 0.428326 5 6 0 -1.047495 -1.047495 1.047495 6 1 0 -1.685237 -0.428326 1.685237 7 1 0 -1.685237 -1.685237 0.428326 8 1 0 -0.428326 -1.685237 1.685237 9 6 0 -1.047495 1.047495 -1.047495 10 1 0 -0.428326 1.685237 -1.685237 11 1 0 -1.685237 0.428326 -1.685237 12 1 0 -1.685237 1.685237 -0.428326 13 6 0 1.047495 -1.047495 -1.047495 14 1 0 1.685237 -1.685237 -0.428326 15 1 0 0.428326 -1.685237 -1.685237 16 1 0 1.685237 -0.428326 -1.685237 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3115578 3.3115578 3.3115578 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7456187384 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.826974537 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.002605943 2 1 0.000071687 0.000041388 -0.000780431 3 1 -0.000071687 0.000041388 -0.000780431 4 1 0.000000000 -0.000082777 -0.000780431 5 6 0.000000000 -0.002456907 -0.000868648 6 1 0.000071687 0.000749593 0.000221122 7 1 0.000000000 0.000708205 0.000338186 8 1 -0.000071687 0.000749593 0.000221122 9 6 -0.002127744 0.001228454 -0.000868648 10 1 0.000613323 -0.000436879 0.000221122 11 1 0.000613323 -0.000354102 0.000338186 12 1 0.000685010 -0.000312714 0.000221122 13 6 0.002127744 0.001228454 -0.000868648 14 1 -0.000685010 -0.000312714 0.000221122 15 1 -0.000613323 -0.000354102 0.000338186 16 1 -0.000613323 -0.000436879 0.000221122 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605943 RMS 0.000823132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726835 RMS 0.000414095 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.10D-04 DEPred=-5.59D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.3152D+00 2.4842D-01 Trust test= 1.27D+00 RLast= 8.28D-02 DXMaxT set to 7.82D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08729 0.08729 0.08729 Eigenvalues --- 0.08729 0.08729 0.08729 0.08729 0.08729 Eigenvalues --- 0.11646 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.28125 Eigenvalues --- 0.34674 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.73643 0.73643 0.73643 RFO step: Lambda=-2.29470944D-06 EMin= 5.00820708D-02 Quartic linear search produced a step of 0.36205. Iteration 1 RMS(Cart)= 0.00342392 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003493 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R2 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R3 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R4 3.42856 0.00026 0.00284 0.00075 0.00358 3.43214 R5 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R6 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R7 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R8 3.42856 0.00026 0.00284 0.00075 0.00358 3.43214 R9 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R10 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R11 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R12 3.42856 0.00026 0.00284 0.00075 0.00358 3.43214 R13 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R14 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R15 2.06733 -0.00035 -0.00069 -0.00064 -0.00133 2.06600 R16 3.42856 0.00026 0.00284 0.00075 0.00358 3.43214 A1 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A2 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A3 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A4 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A5 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A6 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A7 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A8 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A9 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A10 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A11 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A12 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A13 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A14 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A15 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A16 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A17 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A18 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A19 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A20 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A21 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A22 1.89657 0.00073 0.00612 -0.00007 0.00599 1.90256 A23 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A24 1.92450 -0.00071 -0.00586 0.00006 -0.00586 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.008736 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-5.672416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816211 2 1 0 -0.890104 -0.513902 2.188879 3 1 0 0.890104 -0.513902 2.188879 4 1 0 0.000000 1.027804 2.188879 5 6 0 0.000000 -1.712340 -0.605404 6 1 0 -0.890104 -2.234995 -0.245115 7 1 0 0.000000 -1.721094 -1.698649 8 1 0 0.890104 -2.234995 -0.245115 9 6 0 -1.482930 0.856170 -0.605404 10 1 0 -1.490511 1.888351 -0.245115 11 1 0 -1.490511 0.860547 -1.698649 12 1 0 -2.380615 0.346645 -0.245115 13 6 0 1.482930 0.856170 -0.605404 14 1 0 2.380615 0.346645 -0.245115 15 1 0 1.490511 0.860547 -1.698649 16 1 0 1.490511 1.888351 -0.245115 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965860 3.168052 3.168052 3.913618 0.000000 6 H 3.168052 2.981022 3.472122 4.166830 1.093280 7 H 3.913618 4.166830 4.166830 4.761230 1.093280 8 H 3.168052 3.472122 2.981022 4.166830 1.093280 9 C 2.965860 3.168052 3.913618 3.168052 2.965860 10 H 3.168052 3.472122 4.166830 2.981022 3.913618 11 H 3.913618 4.166830 4.761230 4.166830 3.168052 12 H 3.168052 2.981022 4.166830 3.472122 3.168052 13 C 2.965860 3.913618 3.168052 3.168052 2.965860 14 H 3.168052 4.166830 2.981022 3.472122 3.168052 15 H 3.913618 4.761230 4.166830 4.166830 3.168052 16 H 3.168052 4.166830 3.472122 2.981022 3.913618 17 P 1.816211 2.418175 2.418175 2.418175 1.816211 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.168052 3.168052 3.913618 0.000000 10 H 4.166830 4.166830 4.761230 1.093280 0.000000 11 H 3.472122 2.981022 4.166830 1.093280 1.780208 12 H 2.981022 3.472122 4.166830 1.093280 1.780208 13 C 3.913618 3.168052 3.168052 2.965860 3.168052 14 H 4.166830 3.472122 2.981022 3.913618 4.166830 15 H 4.166830 2.981022 3.472122 3.168052 3.472122 16 H 4.761230 4.166830 4.166830 3.168052 2.981022 17 P 2.418175 2.418175 2.418175 1.816211 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.168052 3.913618 0.000000 14 H 4.166830 4.761230 1.093280 0.000000 15 H 2.981022 4.166830 1.093280 1.780208 0.000000 16 H 3.472122 4.166830 1.093280 1.780208 1.780208 17 P 2.418175 2.418175 1.816211 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048590 1.048590 1.048590 2 1 0 0.424552 1.683349 1.683349 3 1 0 1.683349 0.424552 1.683349 4 1 0 1.683349 1.683349 0.424552 5 6 0 -1.048590 -1.048590 1.048590 6 1 0 -1.683349 -0.424552 1.683349 7 1 0 -1.683349 -1.683349 0.424552 8 1 0 -0.424552 -1.683349 1.683349 9 6 0 -1.048590 1.048590 -1.048590 10 1 0 -0.424552 1.683349 -1.683349 11 1 0 -1.683349 0.424552 -1.683349 12 1 0 -1.683349 1.683349 -0.424552 13 6 0 1.048590 -1.048590 -1.048590 14 1 0 1.683349 -1.683349 -0.424552 15 1 0 0.424552 -1.683349 -1.683349 16 1 0 1.683349 -0.424552 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095655 3.3095655 3.3095655 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6995536699 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.827030350 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000047355 2 1 -0.000002764 -0.000001596 0.000005767 3 1 0.000002764 -0.000001596 0.000005767 4 1 0.000000000 0.000003191 0.000005767 5 6 0.000000000 -0.000044646 -0.000015785 6 1 -0.000002764 -0.000005969 -0.000000418 7 1 0.000000000 -0.000004373 -0.000004931 8 1 0.000002764 -0.000005969 -0.000000418 9 6 -0.000038665 0.000022323 -0.000015785 10 1 -0.000003787 0.000005378 -0.000000418 11 1 -0.000003787 0.000002187 -0.000004931 12 1 -0.000006551 0.000000591 -0.000000418 13 6 0.000038665 0.000022323 -0.000015785 14 1 0.000006551 0.000000591 -0.000000418 15 1 0.000003787 0.000002187 -0.000004931 16 1 0.000003787 0.000005378 -0.000000418 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047355 RMS 0.000013642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064655 RMS 0.000014604 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.58D-05 DEPred=-5.67D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.3152D+00 9.0725D-02 Trust test= 9.84D-01 RLast= 3.02D-02 DXMaxT set to 7.82D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05008 0.05008 0.05008 0.05008 0.08643 Eigenvalues --- 0.08643 0.08643 0.08772 0.08772 0.08772 Eigenvalues --- 0.08772 0.08772 0.08772 0.08772 0.08772 Eigenvalues --- 0.11777 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16432 0.16432 0.27674 Eigenvalues --- 0.34626 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.73643 0.73643 0.73643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.35821268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00195 -0.00195 Iteration 1 RMS(Cart)= 0.00010950 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R2 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R3 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R4 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R5 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R6 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R7 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R8 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R9 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R10 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R11 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R12 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 R13 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R14 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R15 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R16 3.43214 0.00006 0.00001 0.00024 0.00025 3.43239 A1 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A2 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A3 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A4 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A5 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A6 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A7 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A8 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A9 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A10 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A11 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A12 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A13 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A14 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A15 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A16 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A17 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A18 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A19 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A20 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A21 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A22 1.90256 0.00000 0.00001 -0.00001 0.00000 1.90256 A23 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A24 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.247978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8162 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8162 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8162 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8162 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0086 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0086 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.93 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0086 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.93 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.93 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0086 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0086 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.93 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0086 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.93 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.93 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0086 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0086 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.93 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0086 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.93 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.93 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0086 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0086 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.93 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0086 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.93 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.93 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816211 2 1 0 -0.890104 -0.513902 2.188879 3 1 0 0.890104 -0.513902 2.188879 4 1 0 0.000000 1.027804 2.188879 5 6 0 0.000000 -1.712340 -0.605404 6 1 0 -0.890104 -2.234995 -0.245115 7 1 0 0.000000 -1.721094 -1.698649 8 1 0 0.890104 -2.234995 -0.245115 9 6 0 -1.482930 0.856170 -0.605404 10 1 0 -1.490511 1.888351 -0.245115 11 1 0 -1.490511 0.860547 -1.698649 12 1 0 -2.380615 0.346645 -0.245115 13 6 0 1.482930 0.856170 -0.605404 14 1 0 2.380615 0.346645 -0.245115 15 1 0 1.490511 0.860547 -1.698649 16 1 0 1.490511 1.888351 -0.245115 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965860 3.168052 3.168052 3.913618 0.000000 6 H 3.168052 2.981022 3.472122 4.166830 1.093280 7 H 3.913618 4.166830 4.166830 4.761230 1.093280 8 H 3.168052 3.472122 2.981022 4.166830 1.093280 9 C 2.965860 3.168052 3.913618 3.168052 2.965860 10 H 3.168052 3.472122 4.166830 2.981022 3.913618 11 H 3.913618 4.166830 4.761230 4.166830 3.168052 12 H 3.168052 2.981022 4.166830 3.472122 3.168052 13 C 2.965860 3.913618 3.168052 3.168052 2.965860 14 H 3.168052 4.166830 2.981022 3.472122 3.168052 15 H 3.913618 4.761230 4.166830 4.166830 3.168052 16 H 3.168052 4.166830 3.472122 2.981022 3.913618 17 P 1.816211 2.418175 2.418175 2.418175 1.816211 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.168052 3.168052 3.913618 0.000000 10 H 4.166830 4.166830 4.761230 1.093280 0.000000 11 H 3.472122 2.981022 4.166830 1.093280 1.780208 12 H 2.981022 3.472122 4.166830 1.093280 1.780208 13 C 3.913618 3.168052 3.168052 2.965860 3.168052 14 H 4.166830 3.472122 2.981022 3.913618 4.166830 15 H 4.166830 2.981022 3.472122 3.168052 3.472122 16 H 4.761230 4.166830 4.166830 3.168052 2.981022 17 P 2.418175 2.418175 2.418175 1.816211 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.168052 3.913618 0.000000 14 H 4.166830 4.761230 1.093280 0.000000 15 H 2.981022 4.166830 1.093280 1.780208 0.000000 16 H 3.472122 4.166830 1.093280 1.780208 1.780208 17 P 2.418175 2.418175 1.816211 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048590 1.048590 1.048590 2 1 0 0.424552 1.683349 1.683349 3 1 0 1.683349 0.424552 1.683349 4 1 0 1.683349 1.683349 0.424552 5 6 0 -1.048590 -1.048590 1.048590 6 1 0 -1.683349 -0.424552 1.683349 7 1 0 -1.683349 -1.683349 0.424552 8 1 0 -0.424552 -1.683349 1.683349 9 6 0 -1.048590 1.048590 -1.048590 10 1 0 -0.424552 1.683349 -1.683349 11 1 0 -1.683349 0.424552 -1.683349 12 1 0 -1.683349 1.683349 -0.424552 13 6 0 1.048590 -1.048590 -1.048590 14 1 0 1.683349 -1.683349 -0.424552 15 1 0 0.424552 -1.683349 -1.683349 16 1 0 1.683349 -0.424552 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095655 3.3095655 3.3095655 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71630 0.71630 0.71630 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19113 2.19113 2.19113 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27347 4.27347 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484047 -0.016358 -0.016358 -0.001797 0.000785 3 H 0.377514 -0.016358 0.484047 -0.016358 -0.001797 -0.000137 4 H 0.377514 -0.016358 -0.016358 0.484047 0.001669 0.000006 5 C -0.032286 -0.001797 -0.001797 0.001669 5.135720 0.377514 6 H -0.001797 0.000785 -0.000137 0.000006 0.377514 0.484047 7 H 0.001669 0.000006 0.000006 -0.000029 0.377514 -0.016358 8 H -0.001797 -0.000137 0.000785 0.000006 0.377514 -0.016358 9 C -0.032286 -0.001797 0.001669 -0.001797 -0.032286 -0.001797 10 H -0.001797 -0.000137 0.000006 0.000785 0.001669 0.000006 11 H 0.001669 0.000006 -0.000029 0.000006 -0.001797 -0.000137 12 H -0.001797 0.000785 0.000006 -0.000137 -0.001797 0.000785 13 C -0.032286 0.001669 -0.001797 -0.001797 -0.032286 0.001669 14 H -0.001797 0.000006 0.000785 -0.000137 -0.001797 0.000006 15 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 0.000006 16 H -0.001797 0.000006 -0.000137 0.000785 0.001669 -0.000029 17 P 0.345331 -0.021436 -0.021436 -0.021436 0.345331 -0.021436 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032286 -0.001797 0.001669 -0.001797 2 H 0.000006 -0.000137 -0.001797 -0.000137 0.000006 0.000785 3 H 0.000006 0.000785 0.001669 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 5 C 0.377514 0.377514 -0.032286 0.001669 -0.001797 -0.001797 6 H -0.016358 -0.016358 -0.001797 0.000006 -0.000137 0.000785 7 H 0.484047 -0.016358 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016358 0.484047 0.001669 -0.000029 0.000006 0.000006 9 C -0.001797 0.001669 5.135720 0.377514 0.377514 0.377514 10 H 0.000006 -0.000029 0.377514 0.484047 -0.016358 -0.016358 11 H 0.000785 0.000006 0.377514 -0.016358 0.484047 -0.016358 12 H -0.000137 0.000006 0.377514 -0.016358 -0.016358 0.484047 13 C -0.001797 -0.001797 -0.032286 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001797 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345331 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 0.001669 -0.001797 0.345331 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021436 3 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 4 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 5 C -0.032286 -0.001797 -0.001797 0.001669 0.345331 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 7 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 8 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 9 C -0.032286 0.001669 -0.001797 -0.001797 0.345331 10 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 11 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135720 0.377514 0.377514 0.377514 0.345331 14 H 0.377514 0.484047 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484047 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484047 -0.021436 17 P 0.345331 -0.021436 -0.021436 -0.021436 13.150767 Mulliken charges: 1 1 C -0.510963 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510963 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510963 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510963 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725139 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725139 Electronic spatial extent (au): = 603.0272 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2641 YY= -31.2641 ZZ= -31.2641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8165 YYYY= -246.8165 ZZZZ= -246.8165 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3867 XXZZ= -74.3867 YYZZ= -74.3867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626995536699D+02 E-N=-1.693616718322D+03 KE= 4.978552635322D+02 Symmetry A KE= 2.853339617679D+02 Symmetry B1 KE= 7.084043392143D+01 Symmetry B2 KE= 7.084043392143D+01 Symmetry B3 KE= 7.084043392143D+01 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| OOP17|02-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||P(CH4)3+ optimisation 4||1,1|C,0.0000000012,0.0000000 073,1.8162107938|H,-0.8901041661,-0.5139018729,2.1888789466|H,0.890104 1698,-0.5139018716,2.1888789454|H,0.0000000007,1.0278037706,2.18887894 03|C,0.0000000009,-1.7123399589,-0.6054035908|H,-0.8901041664,-2.23499 54869,-0.2451149652|H,0.0000000002,-1.7210936106,-1.6986489873|H,0.890 1041695,-2.2349954855,-0.2451149664|C,-1.482929904,0.8561699759,-0.605 4035993|H,-1.4905107857,1.8883505629,-0.2451149801|H,-1.4905107859,0.8 605467956,-1.6986489958|H,-2.3806149525,0.3466449193,-0.2451149737|C,1 .4829299019,0.8561699781,-0.6054036013|H,2.3806149516,0.346644923,-0.2 451149769|H,1.4905107823,0.8605467979,-1.6986489978|H,1.4905107825,1.8 883505652,-0.2451149821|P,0.,0.0000000006,0.0000000006||Version=EM64W- G09RevD.01|State=1-A1|HF=-500.8270303|RMSD=4.662e-009|RMSF=1.364e-005| Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD (H2)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:05:25 2019.