Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_P CH34_OPT_631G_R.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 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; ---------------- PCH34 OPT 631G R ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.07737 1.07737 1.07737 H 0.4484 1.70888 1.70888 H 1.70888 0.4484 1.70888 H 1.70888 1.70888 0.4484 C -1.07737 -1.07737 1.07737 H -1.70888 -0.4484 1.70888 H -1.70888 -1.70888 0.4484 H -0.4484 -1.70888 1.70888 C -1.07737 1.07737 -1.07737 H -0.4484 1.70888 -1.70888 H -1.70888 0.4484 -1.70888 H -1.70888 1.70888 -0.4484 C 1.07737 -1.07737 -1.07737 H 1.70888 -1.70888 -0.4484 H 0.4484 -1.70888 -1.70888 H 1.70888 -0.4484 -1.70888 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 estimate D2E/DX2 ! ! R2 R(1,3) 1.0923 estimate D2E/DX2 ! ! R3 R(1,4) 1.0923 estimate D2E/DX2 ! ! R4 R(1,17) 1.8661 estimate D2E/DX2 ! ! R5 R(5,6) 1.0923 estimate D2E/DX2 ! ! R6 R(5,7) 1.0923 estimate D2E/DX2 ! ! R7 R(5,8) 1.0923 estimate D2E/DX2 ! ! R8 R(5,17) 1.8661 estimate D2E/DX2 ! ! R9 R(9,10) 1.0923 estimate D2E/DX2 ! ! R10 R(9,11) 1.0923 estimate D2E/DX2 ! ! R11 R(9,12) 1.0923 estimate D2E/DX2 ! ! R12 R(9,17) 1.8661 estimate D2E/DX2 ! ! R13 R(13,14) 1.0923 estimate D2E/DX2 ! ! R14 R(13,15) 1.0923 estimate D2E/DX2 ! ! R15 R(13,16) 1.0923 estimate D2E/DX2 ! ! R16 R(13,17) 1.8661 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3621 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3621 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.5801 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3621 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.5801 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.5801 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.3621 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.3621 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.5801 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3621 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.5801 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.5801 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.3621 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.3621 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.5801 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.3621 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.5801 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.5801 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.3621 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.3621 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.5801 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.3621 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.5801 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.5801 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 1.077368 1.077368 1.077368 2 1 0 0.448396 1.708882 1.708882 3 1 0 1.708882 0.448396 1.708882 4 1 0 1.708882 1.708882 0.448396 5 6 0 -1.077368 -1.077368 1.077368 6 1 0 -1.708882 -0.448396 1.708882 7 1 0 -1.708882 -1.708882 0.448396 8 1 0 -0.448396 -1.708882 1.708882 9 6 0 -1.077368 1.077368 -1.077368 10 1 0 -0.448396 1.708882 -1.708882 11 1 0 -1.708882 0.448396 -1.708882 12 1 0 -1.708882 1.708882 -0.448396 13 6 0 1.077368 -1.077368 -1.077368 14 1 0 1.708882 -1.708882 -0.448396 15 1 0 0.448396 -1.708882 -1.708882 16 1 0 1.708882 -0.448396 -1.708882 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092349 0.000000 3 H 1.092349 1.782596 0.000000 4 H 1.092349 1.782596 1.782596 0.000000 5 C 3.047257 3.238820 3.238820 3.990236 0.000000 6 H 3.238820 3.050852 3.533461 4.233649 1.092349 7 H 3.990236 4.233649 4.233649 4.833448 1.092349 8 H 3.238820 3.533461 3.050852 4.233649 1.092349 9 C 3.047257 3.238820 3.990236 3.238820 3.047257 10 H 3.238820 3.533461 4.233649 3.050852 3.990236 11 H 3.990236 4.233649 4.833448 4.233649 3.238820 12 H 3.238820 3.050852 4.233649 3.533461 3.238820 13 C 3.047257 3.990236 3.238820 3.238820 3.047257 14 H 3.238820 4.233649 3.050852 3.533461 3.238820 15 H 3.990236 4.833448 4.233649 4.233649 3.238820 16 H 3.238820 4.233649 3.533461 3.050852 3.990236 17 P 1.866056 2.457970 2.457970 2.457970 1.866056 6 7 8 9 10 6 H 0.000000 7 H 1.782596 0.000000 8 H 1.782596 1.782596 0.000000 9 C 3.238820 3.238820 3.990236 0.000000 10 H 4.233649 4.233649 4.833448 1.092349 0.000000 11 H 3.533461 3.050852 4.233649 1.092349 1.782596 12 H 3.050852 3.533461 4.233649 1.092349 1.782596 13 C 3.990236 3.238820 3.238820 3.047257 3.238820 14 H 4.233649 3.533461 3.050852 3.990236 4.233649 15 H 4.233649 3.050852 3.533461 3.238820 3.533461 16 H 4.833448 4.233649 4.233649 3.238820 3.050852 17 P 2.457970 2.457970 2.457970 1.866056 2.457970 11 12 13 14 15 11 H 0.000000 12 H 1.782596 0.000000 13 C 3.238820 3.990236 0.000000 14 H 4.233649 4.833448 1.092349 0.000000 15 H 3.050852 4.233649 1.092349 1.782596 0.000000 16 H 3.533461 4.233649 1.092349 1.782596 1.782596 17 P 2.457970 2.457970 1.866056 2.457970 2.457970 16 17 16 H 0.000000 17 P 2.457970 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 1.077368 1.077368 1.077368 2 1 0 0.448396 1.708882 1.708882 3 1 0 1.708882 0.448396 1.708882 4 1 0 1.708882 1.708882 0.448396 5 6 0 -1.077368 -1.077368 1.077368 6 1 0 -1.708882 -0.448396 1.708882 7 1 0 -1.708882 -1.708882 0.448396 8 1 0 -0.448396 -1.708882 1.708882 9 6 0 -1.077368 1.077368 -1.077368 10 1 0 -0.448396 1.708882 -1.708882 11 1 0 -1.708882 0.448396 -1.708882 12 1 0 -1.708882 1.708882 -0.448396 13 6 0 1.077368 -1.077368 -1.077368 14 1 0 1.708882 -1.708882 -0.448396 15 1 0 0.448396 -1.708882 -1.708882 16 1 0 1.708882 -0.448396 -1.708882 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1558492 3.1558492 3.1558492 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 257.4044671600 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. GSVD: received Info= 1 from GESDD. NBasis= 139 RedAO= T EigKep= 4.06D-03 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) (A1) (T2) (T2) (T2) (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) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (A2) (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) (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) = -500.823711160 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0064 ********************************************************************** 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) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (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 -- -77.34755 -10.37902 -10.37902 -10.37902 -10.37902 Alpha occ. eigenvalues -- -6.81062 -4.97230 -4.97230 -4.97230 -0.97781 Alpha occ. eigenvalues -- -0.88599 -0.88599 -0.88599 -0.73333 -0.62699 Alpha occ. eigenvalues -- -0.62699 -0.62699 -0.59932 -0.59932 -0.57900 Alpha occ. eigenvalues -- -0.57900 -0.57900 -0.53463 -0.53463 -0.53463 Alpha virt. eigenvalues -- -0.11886 -0.11886 -0.11886 -0.09921 -0.08251 Alpha virt. eigenvalues -- -0.03673 -0.03673 -0.03530 -0.03530 -0.03530 Alpha virt. eigenvalues -- 0.00267 0.00267 0.00267 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19323 0.19323 0.19323 0.24153 Alpha virt. eigenvalues -- 0.24153 0.30053 0.43419 0.43419 0.43419 Alpha virt. eigenvalues -- 0.46310 0.46993 0.46993 0.46993 0.56131 Alpha virt. eigenvalues -- 0.56131 0.56131 0.57716 0.57716 0.68493 Alpha virt. eigenvalues -- 0.68493 0.68493 0.68942 0.68942 0.68942 Alpha virt. eigenvalues -- 0.70384 0.70384 0.70384 0.71582 0.73664 Alpha virt. eigenvalues -- 0.73664 0.80459 0.80459 0.80459 1.08354 Alpha virt. eigenvalues -- 1.08354 1.08354 1.22766 1.22766 1.22766 Alpha virt. eigenvalues -- 1.24664 1.29492 1.29492 1.48975 1.48975 Alpha virt. eigenvalues -- 1.48975 1.72092 1.85348 1.85348 1.85348 Alpha virt. eigenvalues -- 1.85411 1.86695 1.86695 1.87847 1.87847 Alpha virt. eigenvalues -- 1.87847 1.93295 1.93295 1.93295 1.93468 Alpha virt. eigenvalues -- 1.93468 1.93468 2.14776 2.14776 2.14776 Alpha virt. eigenvalues -- 2.17831 2.17831 2.17831 2.18584 2.18584 Alpha virt. eigenvalues -- 2.41147 2.46805 2.46805 2.46805 2.61403 Alpha virt. eigenvalues -- 2.61403 2.65564 2.65564 2.65564 2.67032 Alpha virt. eigenvalues -- 2.67032 2.67032 2.95353 3.00668 3.00668 Alpha virt. eigenvalues -- 3.00668 3.22623 3.22623 3.22623 3.23890 Alpha virt. eigenvalues -- 3.23890 3.25547 3.25547 3.25547 3.33670 Alpha virt. eigenvalues -- 4.26123 4.26197 4.26197 4.26197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130547 0.377841 0.377841 0.377841 -0.027232 -0.001376 2 H 0.377841 0.485440 -0.017178 -0.017178 -0.001376 0.000712 3 H 0.377841 -0.017178 0.485440 -0.017178 -0.001376 -0.000120 4 H 0.377841 -0.017178 -0.017178 0.485440 0.001360 0.000001 5 C -0.027232 -0.001376 -0.001376 0.001360 5.130547 0.377841 6 H -0.001376 0.000712 -0.000120 0.000001 0.377841 0.485440 7 H 0.001360 0.000001 0.000001 -0.000023 0.377841 -0.017178 8 H -0.001376 -0.000120 0.000712 0.000001 0.377841 -0.017178 9 C -0.027232 -0.001376 0.001360 -0.001376 -0.027232 -0.001376 10 H -0.001376 -0.000120 0.000001 0.000712 0.001360 0.000001 11 H 0.001360 0.000001 -0.000023 0.000001 -0.001376 -0.000120 12 H -0.001376 0.000712 0.000001 -0.000120 -0.001376 0.000712 13 C -0.027232 0.001360 -0.001376 -0.001376 -0.027232 0.001360 14 H -0.001376 0.000001 0.000712 -0.000120 -0.001376 0.000001 15 H 0.001360 -0.000023 0.000001 0.000001 -0.001376 0.000001 16 H -0.001376 0.000001 -0.000120 0.000712 0.001360 -0.000023 17 P 0.333568 -0.021556 -0.021556 -0.021556 0.333568 -0.021556 7 8 9 10 11 12 1 C 0.001360 -0.001376 -0.027232 -0.001376 0.001360 -0.001376 2 H 0.000001 -0.000120 -0.001376 -0.000120 0.000001 0.000712 3 H 0.000001 0.000712 0.001360 0.000001 -0.000023 0.000001 4 H -0.000023 0.000001 -0.001376 0.000712 0.000001 -0.000120 5 C 0.377841 0.377841 -0.027232 0.001360 -0.001376 -0.001376 6 H -0.017178 -0.017178 -0.001376 0.000001 -0.000120 0.000712 7 H 0.485440 -0.017178 -0.001376 0.000001 0.000712 -0.000120 8 H -0.017178 0.485440 0.001360 -0.000023 0.000001 0.000001 9 C -0.001376 0.001360 5.130547 0.377841 0.377841 0.377841 10 H 0.000001 -0.000023 0.377841 0.485440 -0.017178 -0.017178 11 H 0.000712 0.000001 0.377841 -0.017178 0.485440 -0.017178 12 H -0.000120 0.000001 0.377841 -0.017178 -0.017178 0.485440 13 C -0.001376 -0.001376 -0.027232 -0.001376 -0.001376 0.001360 14 H -0.000120 0.000712 0.001360 0.000001 0.000001 -0.000023 15 H 0.000712 -0.000120 -0.001376 -0.000120 0.000712 0.000001 16 H 0.000001 0.000001 -0.001376 0.000712 -0.000120 0.000001 17 P -0.021556 -0.021556 0.333568 -0.021556 -0.021556 -0.021556 13 14 15 16 17 1 C -0.027232 -0.001376 0.001360 -0.001376 0.333568 2 H 0.001360 0.000001 -0.000023 0.000001 -0.021556 3 H -0.001376 0.000712 0.000001 -0.000120 -0.021556 4 H -0.001376 -0.000120 0.000001 0.000712 -0.021556 5 C -0.027232 -0.001376 -0.001376 0.001360 0.333568 6 H 0.001360 0.000001 0.000001 -0.000023 -0.021556 7 H -0.001376 -0.000120 0.000712 0.000001 -0.021556 8 H -0.001376 0.000712 -0.000120 0.000001 -0.021556 9 C -0.027232 0.001360 -0.001376 -0.001376 0.333568 10 H -0.001376 0.000001 -0.000120 0.000712 -0.021556 11 H -0.001376 0.000001 0.000712 -0.000120 -0.021556 12 H 0.001360 -0.000023 0.000001 0.000001 -0.021556 13 C 5.130547 0.377841 0.377841 0.377841 0.333568 14 H 0.377841 0.485440 -0.017178 -0.017178 -0.021556 15 H 0.377841 -0.017178 0.485440 -0.017178 -0.021556 16 H 0.377841 -0.017178 -0.017178 0.485440 -0.021556 17 P 0.333568 -0.021556 -0.021556 -0.021556 13.191596 Mulliken charges: 1 1 C -0.511768 2 H 0.192855 3 H 0.192855 4 H 0.192855 5 C -0.511768 6 H 0.192855 7 H 0.192855 8 H 0.192855 9 C -0.511768 10 H 0.192855 11 H 0.192855 12 H 0.192855 13 C -0.511768 14 H 0.192855 15 H 0.192855 16 H 0.192855 17 P 0.732809 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066798 5 C 0.066798 9 C 0.066798 13 C 0.066798 17 P 0.732809 Electronic spatial extent (au): = 626.7085 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= -31.1006 YY= -31.1006 ZZ= -31.1006 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= 2.4925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.3851 YYYY= -256.3851 ZZZZ= -256.3851 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.0115 XXZZ= -77.0115 YYZZ= -77.0115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.574044671600D+02 E-N=-1.682911019610D+03 KE= 4.976283558011D+02 Symmetry A KE= 2.853465691821D+02 Symmetry B1 KE= 7.076059553968D+01 Symmetry B2 KE= 7.076059553968D+01 Symmetry B3 KE= 7.076059553968D+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 -0.008931260 -0.008931260 -0.008931260 2 1 -0.000690034 -0.000141656 -0.000141656 3 1 -0.000141656 -0.000690034 -0.000141656 4 1 -0.000141656 -0.000141656 -0.000690034 5 6 0.008931260 0.008931260 -0.008931260 6 1 0.000141656 0.000690034 -0.000141656 7 1 0.000141656 0.000141656 -0.000690034 8 1 0.000690034 0.000141656 -0.000141656 9 6 0.008931260 -0.008931260 0.008931260 10 1 0.000690034 -0.000141656 0.000141656 11 1 0.000141656 -0.000690034 0.000141656 12 1 0.000141656 -0.000141656 0.000690034 13 6 -0.008931260 0.008931260 0.008931260 14 1 -0.000141656 0.000141656 0.000690034 15 1 -0.000690034 0.000141656 0.000141656 16 1 -0.000141656 0.000690034 0.000141656 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931260 RMS 0.004346295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017155280 RMS 0.003808890 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 --- 0.00290 0.00290 0.00290 0.00290 0.04783 Eigenvalues --- 0.04783 0.04783 0.05735 0.05735 0.05735 Eigenvalues --- 0.05735 0.05735 0.05735 0.05735 0.05735 Eigenvalues --- 0.14410 0.14410 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21535 Eigenvalues --- 0.21535 0.21535 0.21535 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 RFO step: Lambda=-5.40568611D-03 EMin= 2.90456478D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03703139 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R2 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R3 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R4 3.52634 -0.01716 0.00000 -0.07771 -0.07771 3.44862 R5 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R6 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R7 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R8 3.52634 -0.01716 0.00000 -0.07771 -0.07771 3.44862 R9 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R10 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R11 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R12 3.52634 -0.01716 0.00000 -0.07771 -0.07771 3.44862 R13 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R14 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R15 2.06424 0.00023 0.00000 0.00067 0.00067 2.06491 R16 3.52634 -0.01716 0.00000 -0.07771 -0.07771 3.44862 A1 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A2 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A3 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A4 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A5 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A6 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A7 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A8 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A9 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A10 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A11 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A12 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A13 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A14 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A15 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A16 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A17 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A18 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A19 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A20 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A21 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A22 1.90873 0.00070 0.00000 0.00424 0.00423 1.91296 A23 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 A24 1.91253 -0.00070 0.00000 -0.00422 -0.00423 1.90830 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 0.017155 0.000450 NO RMS Force 0.003809 0.000300 NO Maximum Displacement 0.052386 0.001800 NO RMS Displacement 0.037040 0.001200 NO Predicted change in Energy=-2.769313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053625 1.053625 1.053625 2 1 0 0.420675 1.683454 1.683454 3 1 0 1.683454 0.420675 1.683454 4 1 0 1.683454 1.683454 0.420675 5 6 0 -1.053625 -1.053625 1.053625 6 1 0 -1.683454 -0.420675 1.683454 7 1 0 -1.683454 -1.683454 0.420675 8 1 0 -0.420675 -1.683454 1.683454 9 6 0 -1.053625 1.053625 -1.053625 10 1 0 -0.420675 1.683454 -1.683454 11 1 0 -1.683454 0.420675 -1.683454 12 1 0 -1.683454 1.683454 -0.420675 13 6 0 1.053625 -1.053625 -1.053625 14 1 0 1.683454 -1.683454 -0.420675 15 1 0 0.420675 -1.683454 -1.683454 16 1 0 1.683454 -0.420675 -1.683454 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092701 0.000000 3 H 1.092701 1.785840 0.000000 4 H 1.092701 1.785840 1.785840 0.000000 5 C 2.980102 3.172041 3.172041 3.922223 0.000000 6 H 3.172041 2.975687 3.470438 4.166298 1.092701 7 H 3.922223 4.166298 4.166298 4.761527 1.092701 8 H 3.172041 3.470438 2.975687 4.166298 1.092701 9 C 2.980102 3.172041 3.922223 3.172041 2.980102 10 H 3.172041 3.470438 4.166298 2.975687 3.922223 11 H 3.922223 4.166298 4.761527 4.166298 3.172041 12 H 3.172041 2.975687 4.166298 3.470438 3.172041 13 C 2.980102 3.922223 3.172041 3.172041 2.980102 14 H 3.172041 4.166298 2.975687 3.470438 3.172041 15 H 3.922223 4.761527 4.166298 4.166298 3.172041 16 H 3.172041 4.166298 3.470438 2.975687 3.922223 17 P 1.824932 2.417644 2.417644 2.417644 1.824932 6 7 8 9 10 6 H 0.000000 7 H 1.785840 0.000000 8 H 1.785840 1.785840 0.000000 9 C 3.172041 3.172041 3.922223 0.000000 10 H 4.166298 4.166298 4.761527 1.092701 0.000000 11 H 3.470438 2.975687 4.166298 1.092701 1.785840 12 H 2.975687 3.470438 4.166298 1.092701 1.785840 13 C 3.922223 3.172041 3.172041 2.980102 3.172041 14 H 4.166298 3.470438 2.975687 3.922223 4.166298 15 H 4.166298 2.975687 3.470438 3.172041 3.470438 16 H 4.761527 4.166298 4.166298 3.172041 2.975687 17 P 2.417644 2.417644 2.417644 1.824932 2.417644 11 12 13 14 15 11 H 0.000000 12 H 1.785840 0.000000 13 C 3.172041 3.922223 0.000000 14 H 4.166298 4.761527 1.092701 0.000000 15 H 2.975687 4.166298 1.092701 1.785840 0.000000 16 H 3.470438 4.166298 1.092701 1.785840 1.785840 17 P 2.417644 2.417644 1.824932 2.417644 2.417644 16 17 16 H 0.000000 17 P 2.417644 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 1.053625 1.053625 1.053625 2 1 0 0.420675 1.683454 1.683454 3 1 0 1.683454 0.420675 1.683454 4 1 0 1.683454 1.683454 0.420675 5 6 0 -1.053625 -1.053625 1.053625 6 1 0 -1.683454 -0.420675 1.683454 7 1 0 -1.683454 -1.683454 0.420675 8 1 0 -0.420675 -1.683454 1.683454 9 6 0 -1.053625 1.053625 -1.053625 10 1 0 -0.420675 1.683454 -1.683454 11 1 0 -1.683454 0.420675 -1.683454 12 1 0 -1.683454 1.683454 -0.420675 13 6 0 1.053625 -1.053625 -1.053625 14 1 0 1.683454 -1.683454 -0.420675 15 1 0 0.420675 -1.683454 -1.683454 16 1 0 1.683454 -0.420675 -1.683454 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2881298 3.2881298 3.2881298 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 261.9834236164 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= 3.52D-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: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_PCH34_OPT_631G_R.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) = -500.826810475 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.003264163 -0.003264163 -0.003264163 2 1 0.000796630 0.000543922 0.000543922 3 1 0.000543922 0.000796630 0.000543922 4 1 0.000543922 0.000543922 0.000796630 5 6 0.003264163 0.003264163 -0.003264163 6 1 -0.000543922 -0.000796630 0.000543922 7 1 -0.000543922 -0.000543922 0.000796630 8 1 -0.000796630 -0.000543922 0.000543922 9 6 0.003264163 -0.003264163 0.003264163 10 1 -0.000796630 0.000543922 -0.000543922 11 1 -0.000543922 0.000796630 -0.000543922 12 1 -0.000543922 0.000543922 -0.000796630 13 6 -0.003264163 0.003264163 0.003264163 14 1 0.000543922 -0.000543922 -0.000796630 15 1 0.000796630 -0.000543922 -0.000543922 16 1 0.000543922 -0.000796630 -0.000543922 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264163 RMS 0.001671989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389694 RMS 0.000811470 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-03 DEPred=-2.77D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7046D-01 Trust test= 1.12D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00290 0.00290 0.00290 0.04783 Eigenvalues --- 0.04783 0.04783 0.05779 0.05779 0.05779 Eigenvalues --- 0.05779 0.05779 0.05779 0.05779 0.05779 Eigenvalues --- 0.14410 0.14410 0.14522 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21495 Eigenvalues --- 0.21535 0.21535 0.21535 0.34540 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 RFO step: Lambda=-2.81672110D-04 EMin= 2.90456478D-03 Quartic linear search produced a step of 0.11785. Iteration 1 RMS(Cart)= 0.00383547 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00003681 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 ClnCor: largest displacement from symmetrization is 4.77D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R2 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R3 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R4 3.44862 -0.00239 -0.00916 -0.00615 -0.01530 3.43332 R5 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R6 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R7 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R8 3.44862 -0.00239 -0.00916 -0.00615 -0.01530 3.43332 R9 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R10 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R11 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R12 3.44862 -0.00239 -0.00916 -0.00615 -0.01530 3.43332 R13 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R14 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R15 2.06491 0.00017 0.00008 0.00049 0.00056 2.06547 R16 3.44862 -0.00239 -0.00916 -0.00615 -0.01530 3.43332 A1 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A2 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A3 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A4 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A5 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A6 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A7 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A8 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A9 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A10 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A11 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A12 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A13 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A14 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A15 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A16 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A17 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A18 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A19 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A20 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A21 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A22 1.91296 -0.00113 0.00050 -0.00825 -0.00778 1.90518 A23 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 A24 1.90830 0.00114 -0.00050 0.00829 0.00775 1.91605 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 0.002390 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.008836 0.001800 NO RMS Displacement 0.003852 0.001200 NO Predicted change in Energy=-1.849432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048949 1.048949 1.048949 2 1 0 0.422754 1.682403 1.682403 3 1 0 1.682403 0.422754 1.682403 4 1 0 1.682403 1.682403 0.422754 5 6 0 -1.048949 -1.048949 1.048949 6 1 0 -1.682403 -0.422754 1.682403 7 1 0 -1.682403 -1.682403 0.422754 8 1 0 -0.422754 -1.682403 1.682403 9 6 0 -1.048949 1.048949 -1.048949 10 1 0 -0.422754 1.682403 -1.682403 11 1 0 -1.682403 0.422754 -1.682403 12 1 0 -1.682403 1.682403 -0.422754 13 6 0 1.048949 -1.048949 -1.048949 14 1 0 1.682403 -1.682403 -0.422754 15 1 0 0.422754 -1.682403 -1.682403 16 1 0 1.682403 -0.422754 -1.682403 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092999 0.000000 3 H 1.092999 1.781413 0.000000 4 H 1.092999 1.781413 1.781413 0.000000 5 C 2.966877 3.166616 3.166616 3.913144 0.000000 6 H 3.166616 2.977141 3.469409 4.164171 1.092999 7 H 3.913144 4.164171 4.164171 4.758554 1.092999 8 H 3.166616 3.469409 2.977141 4.164171 1.092999 9 C 2.966877 3.166616 3.913144 3.166616 2.966877 10 H 3.166616 3.469409 4.164171 2.977141 3.913144 11 H 3.913144 4.164171 4.758554 4.164171 3.166616 12 H 3.166616 2.977141 4.164171 3.469409 3.166616 13 C 2.966877 3.913144 3.166616 3.166616 2.966877 14 H 3.166616 4.164171 2.977141 3.469409 3.166616 15 H 3.913144 4.758554 4.164171 4.164171 3.166616 16 H 3.166616 4.164171 3.469409 2.977141 3.913144 17 P 1.816834 2.416543 2.416543 2.416543 1.816834 6 7 8 9 10 6 H 0.000000 7 H 1.781413 0.000000 8 H 1.781413 1.781413 0.000000 9 C 3.166616 3.166616 3.913144 0.000000 10 H 4.164171 4.164171 4.758554 1.092999 0.000000 11 H 3.469409 2.977141 4.164171 1.092999 1.781413 12 H 2.977141 3.469409 4.164171 1.092999 1.781413 13 C 3.913144 3.166616 3.166616 2.966877 3.166616 14 H 4.164171 3.469409 2.977141 3.913144 4.164171 15 H 4.164171 2.977141 3.469409 3.166616 3.469409 16 H 4.758554 4.164171 4.164171 3.166616 2.977141 17 P 2.416543 2.416543 2.416543 1.816834 2.416543 11 12 13 14 15 11 H 0.000000 12 H 1.781413 0.000000 13 C 3.166616 3.913144 0.000000 14 H 4.164171 4.758554 1.092999 0.000000 15 H 2.977141 4.164171 1.092999 1.781413 0.000000 16 H 3.469409 4.164171 1.092999 1.781413 1.781413 17 P 2.416543 2.416543 1.816834 2.416543 2.416543 16 17 16 H 0.000000 17 P 2.416543 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 1.048949 1.048949 1.048949 2 1 0 0.422754 1.682403 1.682403 3 1 0 1.682403 0.422754 1.682403 4 1 0 1.682403 1.682403 0.422754 5 6 0 -1.048949 -1.048949 1.048949 6 1 0 -1.682403 -0.422754 1.682403 7 1 0 -1.682403 -1.682403 0.422754 8 1 0 -0.422754 -1.682403 1.682403 9 6 0 -1.048949 1.048949 -1.048949 10 1 0 -0.422754 1.682403 -1.682403 11 1 0 -1.682403 0.422754 -1.682403 12 1 0 -1.682403 1.682403 -0.422754 13 6 0 1.048949 -1.048949 -1.048949 14 1 0 1.682403 -1.682403 -0.422754 15 1 0 0.422754 -1.682403 -1.682403 16 1 0 1.682403 -0.422754 -1.682403 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093749 3.3093749 3.3093749 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 262.7021398222 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: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_PCH34_OPT_631G_R.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) = -500.827019709 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000571445 -0.000571445 -0.000571445 2 1 0.000182113 0.000213813 0.000213813 3 1 0.000213813 0.000182113 0.000213813 4 1 0.000213813 0.000213813 0.000182113 5 6 0.000571445 0.000571445 -0.000571445 6 1 -0.000213813 -0.000182113 0.000213813 7 1 -0.000213813 -0.000213813 0.000182113 8 1 -0.000182113 -0.000213813 0.000213813 9 6 0.000571445 -0.000571445 0.000571445 10 1 -0.000182113 0.000213813 -0.000213813 11 1 -0.000213813 0.000182113 -0.000213813 12 1 -0.000213813 0.000213813 -0.000182113 13 6 -0.000571445 0.000571445 0.000571445 14 1 0.000213813 -0.000213813 -0.000182113 15 1 0.000182113 -0.000213813 -0.000213813 16 1 0.000213813 -0.000182113 -0.000213813 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571445 RMS 0.000325810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333034 RMS 0.000187951 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.09D-04 DEPred=-1.85D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 7.9121D-01 1.4662D-01 Trust test= 1.13D+00 RLast= 4.89D-02 DXMaxT set to 4.70D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00290 0.00290 0.00290 0.04783 Eigenvalues --- 0.04783 0.04783 0.05697 0.05697 0.05697 Eigenvalues --- 0.05697 0.05697 0.05697 0.05697 0.05697 Eigenvalues --- 0.11878 0.14410 0.14410 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21535 Eigenvalues --- 0.21535 0.21535 0.23968 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.60549892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19546 -0.19546 Iteration 1 RMS(Cart)= 0.00161168 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R2 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R3 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R4 3.43332 0.00007 -0.00299 0.00195 -0.00104 3.43228 R5 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R6 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R7 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R8 3.43332 0.00007 -0.00299 0.00195 -0.00104 3.43228 R9 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R10 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R11 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R12 3.43332 0.00007 -0.00299 0.00195 -0.00104 3.43228 R13 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R14 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R15 2.06547 0.00014 0.00011 0.00040 0.00051 2.06598 R16 3.43332 0.00007 -0.00299 0.00195 -0.00104 3.43228 A1 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A2 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A3 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A4 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A5 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A6 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A7 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A8 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A9 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A10 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A11 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A12 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A13 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A14 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A15 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A16 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A17 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A18 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A19 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A20 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A21 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A22 1.90518 -0.00033 -0.00152 -0.00100 -0.00253 1.90265 A23 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 A24 1.91605 0.00033 0.00152 0.00098 0.00249 1.91855 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 0.000333 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.003331 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-1.026531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093267 1.780247 0.000000 4 H 1.093267 1.780247 1.780247 0.000000 5 C 2.965978 3.168075 3.168075 3.913678 0.000000 6 H 3.168075 2.980961 3.472090 4.166804 1.093267 7 H 3.913678 4.166804 4.166804 4.761208 1.093267 8 H 3.168075 3.472090 2.980961 4.166804 1.093267 9 C 2.965978 3.168075 3.913678 3.168075 2.965978 10 H 3.168075 3.472090 4.166804 2.980961 3.913678 11 H 3.913678 4.166804 4.761208 4.166804 3.168075 12 H 3.168075 2.980961 4.166804 3.472090 3.168075 13 C 2.965978 3.913678 3.168075 3.168075 2.965978 14 H 3.168075 4.166804 2.980961 3.472090 3.168075 15 H 3.913678 4.761208 4.166804 4.166804 3.168075 16 H 3.168075 4.166804 3.472090 2.980961 3.913678 17 P 1.816283 2.418158 2.418158 2.418158 1.816283 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780247 1.780247 0.000000 9 C 3.168075 3.168075 3.913678 0.000000 10 H 4.166804 4.166804 4.761208 1.093267 0.000000 11 H 3.472090 2.980961 4.166804 1.093267 1.780247 12 H 2.980961 3.472090 4.166804 1.093267 1.780247 13 C 3.913678 3.168075 3.168075 2.965978 3.168075 14 H 4.166804 3.472090 2.980961 3.913678 4.166804 15 H 4.166804 2.980961 3.472090 3.168075 3.472090 16 H 4.761208 4.166804 4.166804 3.168075 2.980961 17 P 2.418158 2.418158 2.418158 1.816283 2.418158 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168075 3.913678 0.000000 14 H 4.166804 4.761208 1.093267 0.000000 15 H 2.980961 4.166804 1.093267 1.780247 0.000000 16 H 3.472090 4.166804 1.093267 1.780247 1.780247 17 P 2.418158 2.418158 1.816283 2.418158 2.418158 16 17 16 H 0.000000 17 P 2.418158 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 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093972 3.3093972 3.3093972 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 262.6942209730 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: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_PCH34_OPT_631G_R.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) = -500.827030355 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000004832 -0.000004832 -0.000004832 2 1 0.000005072 0.000012734 0.000012734 3 1 0.000012734 0.000005072 0.000012734 4 1 0.000012734 0.000012734 0.000005072 5 6 0.000004832 0.000004832 -0.000004832 6 1 -0.000012734 -0.000005072 0.000012734 7 1 -0.000012734 -0.000012734 0.000005072 8 1 -0.000005072 -0.000012734 0.000012734 9 6 0.000004832 -0.000004832 0.000004832 10 1 -0.000005072 0.000012734 -0.000012734 11 1 -0.000012734 0.000005072 -0.000012734 12 1 -0.000012734 0.000012734 -0.000005072 13 6 -0.000004832 0.000004832 0.000004832 14 1 0.000012734 -0.000012734 -0.000005072 15 1 0.000005072 -0.000012734 -0.000012734 16 1 0.000012734 -0.000005072 -0.000012734 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012734 RMS 0.000009373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044528 RMS 0.000013472 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-1.03D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 7.9121D-01 3.7757D-02 Trust test= 1.04D+00 RLast= 1.26D-02 DXMaxT set to 4.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00290 0.00290 0.00290 0.04783 Eigenvalues --- 0.04783 0.04783 0.05671 0.05671 0.05671 Eigenvalues --- 0.05671 0.05671 0.05671 0.05671 0.05671 Eigenvalues --- 0.11722 0.14410 0.14410 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21535 Eigenvalues --- 0.21535 0.21535 0.21932 0.34447 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 Eigenvalues --- 0.34543 0.34543 0.34543 0.34543 0.34543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.19025553D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09089 -0.10824 0.01735 Iteration 1 RMS(Cart)= 0.00014416 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R2 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R3 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R4 3.43228 0.00004 0.00017 0.00000 0.00017 3.43245 R5 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R6 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R7 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R8 3.43228 0.00004 0.00017 0.00000 0.00017 3.43245 R9 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R10 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R11 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R12 3.43228 0.00004 0.00017 0.00000 0.00017 3.43245 R13 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R14 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R15 2.06598 0.00001 0.00004 0.00000 0.00004 2.06601 R16 3.43228 0.00004 0.00017 0.00000 0.00017 3.43245 A1 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A2 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A3 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A4 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A5 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A6 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A7 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A8 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A9 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A10 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A11 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A12 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A13 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A14 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A15 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A16 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A17 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A18 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A19 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A20 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A21 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A22 1.90265 -0.00001 -0.00009 0.00000 -0.00009 1.90256 A23 1.91855 0.00001 0.00009 0.00000 0.00009 1.91864 A24 1.91855 0.00001 0.00009 0.00000 0.00009 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 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.468706D-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) 1.8163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8163 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8163 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8163 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0141 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9246 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0141 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9246 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9246 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0141 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0141 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9246 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0141 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9246 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9246 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0141 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0141 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9246 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0141 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9246 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9246 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0141 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0141 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9246 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0141 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9246 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9246 -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 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093267 1.780247 0.000000 4 H 1.093267 1.780247 1.780247 0.000000 5 C 2.965978 3.168075 3.168075 3.913678 0.000000 6 H 3.168075 2.980961 3.472090 4.166804 1.093267 7 H 3.913678 4.166804 4.166804 4.761208 1.093267 8 H 3.168075 3.472090 2.980961 4.166804 1.093267 9 C 2.965978 3.168075 3.913678 3.168075 2.965978 10 H 3.168075 3.472090 4.166804 2.980961 3.913678 11 H 3.913678 4.166804 4.761208 4.166804 3.168075 12 H 3.168075 2.980961 4.166804 3.472090 3.168075 13 C 2.965978 3.913678 3.168075 3.168075 2.965978 14 H 3.168075 4.166804 2.980961 3.472090 3.168075 15 H 3.913678 4.761208 4.166804 4.166804 3.168075 16 H 3.168075 4.166804 3.472090 2.980961 3.913678 17 P 1.816283 2.418158 2.418158 2.418158 1.816283 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780247 1.780247 0.000000 9 C 3.168075 3.168075 3.913678 0.000000 10 H 4.166804 4.166804 4.761208 1.093267 0.000000 11 H 3.472090 2.980961 4.166804 1.093267 1.780247 12 H 2.980961 3.472090 4.166804 1.093267 1.780247 13 C 3.913678 3.168075 3.168075 2.965978 3.168075 14 H 4.166804 3.472090 2.980961 3.913678 4.166804 15 H 4.166804 2.980961 3.472090 3.168075 3.472090 16 H 4.761208 4.166804 4.166804 3.168075 2.980961 17 P 2.418158 2.418158 2.418158 1.816283 2.418158 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168075 3.913678 0.000000 14 H 4.166804 4.761208 1.093267 0.000000 15 H 2.980961 4.166804 1.093267 1.780247 0.000000 16 H 3.472090 4.166804 1.093267 1.780247 1.780247 17 P 2.418158 2.418158 1.816283 2.418158 2.418158 16 17 16 H 0.000000 17 P 2.418158 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 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093972 3.3093972 3.3093972 ********************************************************************** 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 -10.37611 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99279 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73299 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60229 -0.60229 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10155 -0.05092 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19724 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29673 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46735 0.46735 0.46735 0.47404 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74113 Alpha virt. eigenvalues -- 0.74113 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23835 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75119 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96548 Alpha virt. eigenvalues -- 1.96548 1.96548 2.14687 2.14687 2.14687 Alpha virt. eigenvalues -- 2.19119 2.19119 2.19119 2.19420 2.19420 Alpha virt. eigenvalues -- 2.41962 2.47505 2.47505 2.47505 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34975 Alpha virt. eigenvalues -- 4.26251 4.27347 4.27347 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135684 0.377519 0.377519 0.377519 -0.032279 -0.001796 2 H 0.377519 0.484046 -0.016356 -0.016356 -0.001796 0.000785 3 H 0.377519 -0.016356 0.484046 -0.016356 -0.001796 -0.000137 4 H 0.377519 -0.016356 -0.016356 0.484046 0.001669 0.000006 5 C -0.032279 -0.001796 -0.001796 0.001669 5.135684 0.377519 6 H -0.001796 0.000785 -0.000137 0.000006 0.377519 0.484046 7 H 0.001669 0.000006 0.000006 -0.000029 0.377519 -0.016356 8 H -0.001796 -0.000137 0.000785 0.000006 0.377519 -0.016356 9 C -0.032279 -0.001796 0.001669 -0.001796 -0.032279 -0.001796 10 H -0.001796 -0.000137 0.000006 0.000785 0.001669 0.000006 11 H 0.001669 0.000006 -0.000029 0.000006 -0.001796 -0.000137 12 H -0.001796 0.000785 0.000006 -0.000137 -0.001796 0.000785 13 C -0.032279 0.001669 -0.001796 -0.001796 -0.032279 0.001669 14 H -0.001796 0.000006 0.000785 -0.000137 -0.001796 0.000006 15 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 0.000006 16 H -0.001796 0.000006 -0.000137 0.000785 0.001669 -0.000029 17 P 0.345300 -0.021443 -0.021443 -0.021443 0.345300 -0.021443 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032279 -0.001796 0.001669 -0.001796 2 H 0.000006 -0.000137 -0.001796 -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 -0.001796 0.000785 0.000006 -0.000137 5 C 0.377519 0.377519 -0.032279 0.001669 -0.001796 -0.001796 6 H -0.016356 -0.016356 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484046 -0.016356 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016356 0.484046 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135684 0.377519 0.377519 0.377519 10 H 0.000006 -0.000029 0.377519 0.484046 -0.016356 -0.016356 11 H 0.000785 0.000006 0.377519 -0.016356 0.484046 -0.016356 12 H -0.000137 0.000006 0.377519 -0.016356 -0.016356 0.484046 13 C -0.001796 -0.001796 -0.032279 -0.001796 -0.001796 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001796 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001796 0.000785 -0.000137 0.000006 17 P -0.021443 -0.021443 0.345300 -0.021443 -0.021443 -0.021443 13 14 15 16 17 1 C -0.032279 -0.001796 0.001669 -0.001796 0.345300 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021443 3 H -0.001796 0.000785 0.000006 -0.000137 -0.021443 4 H -0.001796 -0.000137 0.000006 0.000785 -0.021443 5 C -0.032279 -0.001796 -0.001796 0.001669 0.345300 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021443 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021443 8 H -0.001796 0.000785 -0.000137 0.000006 -0.021443 9 C -0.032279 0.001669 -0.001796 -0.001796 0.345300 10 H -0.001796 0.000006 -0.000137 0.000785 -0.021443 11 H -0.001796 0.000006 0.000785 -0.000137 -0.021443 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021443 13 C 5.135684 0.377519 0.377519 0.377519 0.345300 14 H 0.377519 0.484046 -0.016356 -0.016356 -0.021443 15 H 0.377519 -0.016356 0.484046 -0.016356 -0.021443 16 H 0.377519 -0.016356 -0.016356 0.484046 -0.021443 17 P 0.345300 -0.021443 -0.021443 -0.021443 13.151037 Mulliken charges: 1 1 C -0.510936 2 H 0.193223 3 H 0.193223 4 H 0.193223 5 C -0.510936 6 H 0.193223 7 H 0.193223 8 H 0.193223 9 C -0.510936 10 H 0.193223 11 H 0.193223 12 H 0.193223 13 C -0.510936 14 H 0.193223 15 H 0.193223 16 H 0.193223 17 P 0.725073 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068732 5 C 0.068732 9 C 0.068732 13 C 0.068732 17 P 0.725073 Electronic spatial extent (au): = 603.0476 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= -31.2647 YY= -31.2647 ZZ= -31.2647 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= 1.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8293 YYYY= -246.8293 ZZZZ= -246.8293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3930 XXZZ= -74.3930 YYZZ= -74.3930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626942209730D+02 E-N=-1.693606023866D+03 KE= 4.978551859870D+02 Symmetry A KE= 2.853340604759D+02 Symmetry B1 KE= 7.084037517036D+01 Symmetry B2 KE= 7.084037517036D+01 Symmetry B3 KE= 7.084037517036D+01 1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)| KK4717|23-May-2019|0||# opt freq rb3lyp/6-31g(d,p) geom=connectivity i ntegral=grid=ultrafine||PCH34 OPT 631G R||1,1|C,1.0486316156,1.0486316 156,1.0486316156|H,0.4245164412,1.6833413172,1.6833413172|H,1.68334131 72,0.4245164412,1.6833413172|H,1.6833413172,1.6833413172,0.4245164412| C,-1.0486316156,-1.0486316156,1.0486316156|H,-1.6833413172,-0.42451644 12,1.6833413172|H,-1.6833413172,-1.6833413172,0.4245164412|H,-0.424516 4412,-1.6833413172,1.6833413172|C,-1.0486316156,1.0486316156,-1.048631 6156|H,-0.4245164412,1.6833413172,-1.6833413172|H,-1.6833413172,0.4245 164412,-1.6833413172|H,-1.6833413172,1.6833413172,-0.4245164412|C,1.04 86316156,-1.0486316156,-1.0486316156|H,1.6833413172,-1.6833413172,-0.4 245164412|H,0.4245164412,-1.6833413172,-1.6833413172|H,1.6833413172,-0 .4245164412,-1.6833413172|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1 -A1|HF=-500.8270304|RMSD=2.932e-009|RMSF=9.373e-006|Dipole=0.,0.,0.|Qu adrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(P1),4C3(C1),6SGD(H2)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:28:07 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_PCH34_OPT_631G_R.chk" ---------------- PCH34 OPT 631G R ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0486316156,1.0486316156,1.0486316156 H,0,0.4245164412,1.6833413172,1.6833413172 H,0,1.6833413172,0.4245164412,1.6833413172 H,0,1.6833413172,1.6833413172,0.4245164412 C,0,-1.0486316156,-1.0486316156,1.0486316156 H,0,-1.6833413172,-0.4245164412,1.6833413172 H,0,-1.6833413172,-1.6833413172,0.4245164412 H,0,-0.4245164412,-1.6833413172,1.6833413172 C,0,-1.0486316156,1.0486316156,-1.0486316156 H,0,-0.4245164412,1.6833413172,-1.6833413172 H,0,-1.6833413172,0.4245164412,-1.6833413172 H,0,-1.6833413172,1.6833413172,-0.4245164412 C,0,1.0486316156,-1.0486316156,-1.0486316156 H,0,1.6833413172,-1.6833413172,-0.4245164412 H,0,0.4245164412,-1.6833413172,-1.6833413172 H,0,1.6833413172,-0.4245164412,-1.6833413172 P,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8163 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8163 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8163 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8163 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0141 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0141 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9246 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0141 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9246 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9246 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0141 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0141 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9246 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0141 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9246 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9246 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0141 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0141 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9246 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0141 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9246 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9246 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0141 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0141 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9246 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0141 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9246 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9246 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -180.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093267 1.780247 0.000000 4 H 1.093267 1.780247 1.780247 0.000000 5 C 2.965978 3.168075 3.168075 3.913678 0.000000 6 H 3.168075 2.980961 3.472090 4.166804 1.093267 7 H 3.913678 4.166804 4.166804 4.761208 1.093267 8 H 3.168075 3.472090 2.980961 4.166804 1.093267 9 C 2.965978 3.168075 3.913678 3.168075 2.965978 10 H 3.168075 3.472090 4.166804 2.980961 3.913678 11 H 3.913678 4.166804 4.761208 4.166804 3.168075 12 H 3.168075 2.980961 4.166804 3.472090 3.168075 13 C 2.965978 3.913678 3.168075 3.168075 2.965978 14 H 3.168075 4.166804 2.980961 3.472090 3.168075 15 H 3.913678 4.761208 4.166804 4.166804 3.168075 16 H 3.168075 4.166804 3.472090 2.980961 3.913678 17 P 1.816283 2.418158 2.418158 2.418158 1.816283 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780247 1.780247 0.000000 9 C 3.168075 3.168075 3.913678 0.000000 10 H 4.166804 4.166804 4.761208 1.093267 0.000000 11 H 3.472090 2.980961 4.166804 1.093267 1.780247 12 H 2.980961 3.472090 4.166804 1.093267 1.780247 13 C 3.913678 3.168075 3.168075 2.965978 3.168075 14 H 4.166804 3.472090 2.980961 3.913678 4.166804 15 H 4.166804 2.980961 3.472090 3.168075 3.472090 16 H 4.761208 4.166804 4.166804 3.168075 2.980961 17 P 2.418158 2.418158 2.418158 1.816283 2.418158 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168075 3.913678 0.000000 14 H 4.166804 4.761208 1.093267 0.000000 15 H 2.980961 4.166804 1.093267 1.780247 0.000000 16 H 3.472090 4.166804 1.093267 1.780247 1.780247 17 P 2.418158 2.418158 1.816283 2.418158 2.418158 16 17 16 H 0.000000 17 P 2.418158 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 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093972 3.3093972 3.3093972 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 262.6942209730 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: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_PCH34_OPT_631G_R.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 (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) 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) = -500.827030355 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10548965D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.72D-04 4.44D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.91D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.95D-09 2.54D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.98D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.38D-13 8.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.30D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -10.37611 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80825 -4.96979 -4.96979 -4.96979 -0.99279 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73299 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60229 -0.60229 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10155 -0.05092 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19724 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29673 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46735 0.46735 0.46735 0.47404 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23835 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75119 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96548 Alpha virt. eigenvalues -- 1.96548 1.96548 2.14687 2.14687 2.14687 Alpha virt. eigenvalues -- 2.19119 2.19119 2.19119 2.19420 2.19420 Alpha virt. eigenvalues -- 2.41962 2.47505 2.47505 2.47505 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34975 Alpha virt. eigenvalues -- 4.26251 4.27347 4.27347 4.27347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135685 0.377519 0.377519 0.377519 -0.032279 -0.001796 2 H 0.377519 0.484046 -0.016356 -0.016356 -0.001796 0.000785 3 H 0.377519 -0.016356 0.484046 -0.016356 -0.001796 -0.000137 4 H 0.377519 -0.016356 -0.016356 0.484046 0.001669 0.000006 5 C -0.032279 -0.001796 -0.001796 0.001669 5.135685 0.377519 6 H -0.001796 0.000785 -0.000137 0.000006 0.377519 0.484046 7 H 0.001669 0.000006 0.000006 -0.000029 0.377519 -0.016356 8 H -0.001796 -0.000137 0.000785 0.000006 0.377519 -0.016356 9 C -0.032279 -0.001796 0.001669 -0.001796 -0.032279 -0.001796 10 H -0.001796 -0.000137 0.000006 0.000785 0.001669 0.000006 11 H 0.001669 0.000006 -0.000029 0.000006 -0.001796 -0.000137 12 H -0.001796 0.000785 0.000006 -0.000137 -0.001796 0.000785 13 C -0.032279 0.001669 -0.001796 -0.001796 -0.032279 0.001669 14 H -0.001796 0.000006 0.000785 -0.000137 -0.001796 0.000006 15 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 0.000006 16 H -0.001796 0.000006 -0.000137 0.000785 0.001669 -0.000029 17 P 0.345300 -0.021443 -0.021443 -0.021443 0.345300 -0.021443 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032279 -0.001796 0.001669 -0.001796 2 H 0.000006 -0.000137 -0.001796 -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 -0.001796 0.000785 0.000006 -0.000137 5 C 0.377519 0.377519 -0.032279 0.001669 -0.001796 -0.001796 6 H -0.016356 -0.016356 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484046 -0.016356 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016356 0.484046 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135685 0.377519 0.377519 0.377519 10 H 0.000006 -0.000029 0.377519 0.484046 -0.016356 -0.016356 11 H 0.000785 0.000006 0.377519 -0.016356 0.484046 -0.016356 12 H -0.000137 0.000006 0.377519 -0.016356 -0.016356 0.484046 13 C -0.001796 -0.001796 -0.032279 -0.001796 -0.001796 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001796 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001796 0.000785 -0.000137 0.000006 17 P -0.021443 -0.021443 0.345300 -0.021443 -0.021443 -0.021443 13 14 15 16 17 1 C -0.032279 -0.001796 0.001669 -0.001796 0.345300 2 H 0.001669 0.000006 -0.000029 0.000006 -0.021443 3 H -0.001796 0.000785 0.000006 -0.000137 -0.021443 4 H -0.001796 -0.000137 0.000006 0.000785 -0.021443 5 C -0.032279 -0.001796 -0.001796 0.001669 0.345300 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021443 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021443 8 H -0.001796 0.000785 -0.000137 0.000006 -0.021443 9 C -0.032279 0.001669 -0.001796 -0.001796 0.345300 10 H -0.001796 0.000006 -0.000137 0.000785 -0.021443 11 H -0.001796 0.000006 0.000785 -0.000137 -0.021443 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021443 13 C 5.135685 0.377519 0.377519 0.377519 0.345300 14 H 0.377519 0.484046 -0.016356 -0.016356 -0.021443 15 H 0.377519 -0.016356 0.484046 -0.016356 -0.021443 16 H 0.377519 -0.016356 -0.016356 0.484046 -0.021443 17 P 0.345300 -0.021443 -0.021443 -0.021443 13.151036 Mulliken charges: 1 1 C -0.510936 2 H 0.193223 3 H 0.193223 4 H 0.193223 5 C -0.510936 6 H 0.193223 7 H 0.193223 8 H 0.193223 9 C -0.510936 10 H 0.193223 11 H 0.193223 12 H 0.193223 13 C -0.510936 14 H 0.193223 15 H 0.193223 16 H 0.193223 17 P 0.725073 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068732 5 C 0.068732 9 C 0.068732 13 C 0.068732 17 P 0.725073 APT charges: 1 1 C -0.269749 2 H 0.068830 3 H 0.068830 4 H 0.068830 5 C -0.269749 6 H 0.068830 7 H 0.068830 8 H 0.068830 9 C -0.269749 10 H 0.068830 11 H 0.068830 12 H 0.068830 13 C -0.269749 14 H 0.068830 15 H 0.068830 16 H 0.068830 17 P 1.253040 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063260 5 C -0.063260 9 C -0.063260 13 C -0.063260 17 P 1.253040 Electronic spatial extent (au): = 603.0476 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= -31.2647 YY= -31.2647 ZZ= -31.2647 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= 1.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8293 YYYY= -246.8293 ZZZZ= -246.8293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3930 XXZZ= -74.3930 YYZZ= -74.3930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626942209730D+02 E-N=-1.693606026268D+03 KE= 4.978551871706D+02 Symmetry A KE= 2.853340606662D+02 Symmetry B1 KE= 7.084037550146D+01 Symmetry B2 KE= 7.084037550146D+01 Symmetry B3 KE= 7.084037550146D+01 Exact polarizability: 60.514 0.000 60.514 0.000 0.000 60.514 Approx polarizability: 83.284 0.000 83.284 0.000 0.000 83.284 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0021 0.0014 0.0019 24.1090 24.1090 24.1090 Low frequencies --- 159.8024 194.6110 194.6110 Diagonal vibrational polarizability: 3.5303421 3.5303420 3.5303420 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 159.8024 194.6109 194.6109 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.01 -0.29 0.29 0.04 0.06 -0.06 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 -0.04 -0.01 0.04 4 1 -0.20 0.20 0.00 -0.27 0.27 0.01 0.08 -0.07 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.08 0.02 -0.07 -0.27 0.01 -0.27 7 1 0.20 -0.20 0.00 0.04 -0.04 -0.01 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.06 0.06 0.01 0.30 0.30 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 10 1 0.00 -0.20 -0.20 0.04 0.06 0.05 -0.01 0.29 0.29 11 1 -0.20 0.00 0.20 0.07 0.02 -0.07 0.27 0.01 -0.27 12 1 0.20 0.20 0.00 -0.03 -0.03 -0.01 -0.28 -0.28 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 14 1 -0.20 -0.20 0.00 0.27 0.27 0.01 -0.07 -0.07 -0.02 15 1 0.00 0.20 -0.20 -0.01 -0.30 0.30 -0.04 0.05 -0.06 16 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.03 -0.01 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.6109 222.9653 222.9653 Red. masses -- 1.0255 2.3410 2.3410 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.22 0.15 -0.15 -0.15 -0.09 -0.25 0.08 4 1 0.21 -0.22 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.08 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.22 -0.15 -0.15 0.15 0.09 -0.25 -0.08 12 1 0.21 0.22 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 15 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 16 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.8931 270.8931 270.8931 Red. masses -- 2.4767 2.4767 2.4767 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7705 1.7705 1.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.04 -0.04 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.04 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.00 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.05 0.10 0.10 -0.14 0.03 0.03 0.00 -0.11 0.11 14 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.04 0.31 15 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 16 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.6831 756.5135 756.5135 Red. masses -- 3.9095 3.5863 3.5863 Frc consts -- 0.8703 1.2093 1.2093 IR Inten -- 0.0000 4.2583 4.2583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.02 0.08 0.08 0.19 0.17 0.17 2 1 -0.14 -0.14 -0.14 0.26 0.20 0.20 0.11 0.13 0.14 3 1 -0.14 -0.14 -0.14 0.05 -0.04 -0.06 0.18 0.21 0.22 4 1 -0.14 -0.14 -0.14 0.04 -0.06 -0.04 0.19 0.23 0.22 5 6 0.15 0.15 -0.15 0.07 0.13 -0.11 0.02 0.00 -0.07 6 1 0.14 0.14 -0.14 0.05 -0.03 0.02 0.17 0.17 -0.08 7 1 0.14 0.14 -0.14 0.14 0.03 -0.08 -0.13 -0.10 0.18 8 1 0.14 0.14 -0.14 0.27 0.20 -0.24 0.08 0.13 0.00 9 6 0.15 -0.15 0.15 0.07 -0.11 0.13 0.03 -0.08 0.01 10 1 0.14 -0.14 0.14 0.27 -0.24 0.20 0.08 -0.01 0.13 11 1 0.14 -0.14 0.14 0.14 -0.07 0.03 -0.12 0.16 -0.08 12 1 0.14 -0.14 0.14 0.05 0.02 -0.03 0.19 -0.10 0.19 13 6 -0.15 0.15 0.15 0.12 -0.16 -0.16 -0.15 0.10 0.10 14 1 -0.14 0.14 0.14 0.14 -0.07 -0.09 -0.14 0.22 0.21 15 1 -0.14 0.14 0.14 0.28 -0.24 -0.24 0.05 0.00 0.01 16 1 -0.14 0.14 0.14 0.14 -0.08 -0.07 -0.12 0.19 0.22 17 15 0.00 0.00 0.00 -0.17 0.04 0.04 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.5135 823.5825 823.5825 Red. masses -- 3.5863 1.1711 1.1711 Frc consts -- 1.2093 0.4680 0.4680 IR Inten -- 4.2583 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.04 -0.01 0.04 -0.05 0.04 0.01 2 1 0.00 0.07 -0.06 0.20 0.19 0.08 0.27 0.14 0.22 3 1 0.16 0.19 0.10 0.12 0.03 -0.08 -0.09 -0.24 -0.22 4 1 -0.15 -0.08 -0.18 -0.12 -0.19 -0.24 0.09 -0.14 -0.04 5 6 0.18 0.14 -0.14 -0.05 0.01 -0.04 0.04 -0.04 -0.01 6 1 0.17 0.22 -0.23 0.09 -0.04 0.14 0.12 0.24 -0.19 7 1 0.16 0.23 -0.21 -0.09 -0.22 0.24 -0.12 0.07 0.04 8 1 0.03 0.08 -0.07 0.27 0.22 -0.14 -0.20 -0.08 0.19 9 6 -0.18 0.14 -0.14 0.05 0.01 -0.04 -0.04 -0.04 -0.01 10 1 -0.03 0.08 -0.07 -0.27 0.22 -0.13 0.20 -0.08 0.19 11 1 -0.17 0.22 -0.23 -0.09 -0.03 0.13 -0.12 0.24 -0.19 12 1 -0.16 0.23 -0.21 0.09 -0.22 0.24 0.12 0.08 0.03 13 6 -0.01 -0.03 0.04 0.04 -0.01 0.04 0.05 0.04 0.01 14 1 0.15 -0.08 -0.18 0.12 -0.19 -0.24 -0.09 -0.13 -0.03 15 1 0.00 0.07 -0.06 -0.20 0.19 0.07 -0.27 0.14 0.22 16 1 -0.16 0.19 0.10 -0.12 0.04 -0.07 0.09 -0.24 -0.22 17 15 0.00 -0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.5825 973.3041 973.3041 Red. masses -- 1.1711 1.2989 1.2989 Frc consts -- 0.4680 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.12 0.01 0.13 0.18 4 1 0.21 0.11 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.10 0.22 0.23 -0.12 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.10 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.12 -0.01 0.13 -0.18 12 1 0.21 -0.10 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.20 -0.11 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 15 1 0.00 0.10 -0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 16 1 -0.20 0.24 0.11 -0.22 0.23 0.12 0.01 -0.13 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2620 1013.2620 1013.2620 Red. masses -- 1.5938 1.5938 1.5938 Frc consts -- 0.9641 0.9641 0.9641 IR Inten -- 77.7508 77.7508 77.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.07 0.08 -0.02 -0.03 -0.02 0.04 0.04 2 1 -0.02 0.12 -0.16 -0.25 -0.19 -0.17 0.19 0.14 0.14 3 1 0.27 0.28 0.15 -0.02 0.13 0.21 0.03 -0.04 -0.09 4 1 -0.26 -0.11 -0.25 0.03 0.23 0.18 0.03 -0.09 -0.04 5 6 0.04 -0.04 0.04 0.08 -0.03 0.01 0.01 0.07 0.07 6 1 -0.03 0.07 -0.13 0.04 0.17 -0.21 -0.26 -0.25 0.11 7 1 -0.03 0.13 -0.07 -0.01 0.18 -0.12 0.27 0.14 -0.28 8 1 -0.23 -0.17 0.17 -0.21 -0.14 0.17 -0.02 -0.16 -0.12 9 6 -0.02 -0.04 0.04 0.08 0.02 -0.03 0.01 0.07 0.07 10 1 0.19 -0.14 0.14 -0.25 0.19 -0.17 -0.02 -0.12 -0.16 11 1 0.03 0.05 -0.09 -0.02 -0.13 0.21 0.27 -0.28 0.15 12 1 0.03 0.09 -0.04 0.03 -0.23 0.18 -0.26 0.10 -0.25 13 6 0.01 -0.07 0.07 0.08 0.03 0.01 0.04 0.04 0.04 14 1 0.27 -0.14 -0.28 -0.01 -0.18 -0.12 -0.03 -0.13 -0.07 15 1 -0.02 0.15 -0.13 -0.21 0.14 0.16 -0.23 0.17 0.17 16 1 -0.26 0.25 0.11 0.04 -0.17 -0.21 -0.03 -0.07 -0.13 17 15 -0.01 0.07 -0.07 -0.09 0.00 0.01 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.8194 1361.8194 1361.8194 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 21.0722 21.0722 21.0722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.05 0.01 0.01 0.01 -0.05 -0.04 -0.05 2 1 -0.30 -0.13 -0.13 -0.05 -0.04 -0.01 0.29 0.13 0.13 3 1 -0.12 -0.30 -0.14 -0.03 -0.05 -0.02 0.14 0.30 0.12 4 1 -0.12 -0.14 -0.30 -0.01 -0.03 -0.06 0.14 0.12 0.30 5 6 -0.01 -0.01 0.02 0.05 0.06 -0.06 -0.04 -0.03 0.03 6 1 0.02 0.08 -0.04 -0.15 -0.36 0.16 0.11 0.21 -0.08 7 1 0.04 0.02 -0.07 -0.15 -0.16 0.36 0.10 0.08 -0.21 8 1 0.07 0.02 -0.05 -0.36 -0.16 0.15 0.21 0.10 -0.09 9 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.05 0.04 -0.04 10 1 0.01 -0.02 -0.01 0.33 -0.14 0.14 0.27 -0.11 0.12 11 1 0.02 0.00 -0.01 0.13 -0.32 0.15 0.13 -0.27 0.10 12 1 0.00 -0.01 0.01 0.13 -0.15 0.32 0.13 -0.10 0.27 13 6 -0.06 0.06 0.06 0.00 0.01 0.00 -0.03 0.03 0.03 14 1 0.16 -0.17 -0.38 0.00 -0.02 -0.03 0.09 -0.07 -0.19 15 1 0.38 -0.16 -0.16 0.02 -0.03 0.01 0.18 -0.08 -0.08 16 1 0.16 -0.38 -0.17 0.02 -0.02 0.00 0.09 -0.19 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1388.9803 1454.1962 1454.1962 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3464 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 0.24 0.11 0.11 -0.15 0.07 -0.18 0.13 0.18 -0.08 3 1 0.11 0.24 0.11 0.26 0.01 -0.26 -0.17 -0.14 0.06 4 1 0.11 0.11 0.24 0.19 -0.09 0.14 -0.25 0.25 0.01 5 6 0.04 0.04 -0.04 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.11 -0.24 0.11 0.25 -0.01 0.25 0.19 0.14 0.09 7 1 -0.11 -0.11 0.24 0.17 -0.06 -0.14 0.27 -0.26 -0.01 8 1 -0.24 -0.11 0.11 -0.13 0.08 0.19 -0.15 -0.18 -0.07 9 6 0.04 -0.04 0.04 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 -0.24 0.11 -0.11 0.13 0.08 0.19 0.15 -0.18 -0.06 11 1 -0.11 0.24 -0.11 -0.25 -0.01 0.25 -0.20 0.14 0.09 12 1 -0.11 0.11 -0.24 -0.17 -0.06 -0.14 -0.26 -0.26 -0.01 13 6 -0.04 0.04 0.04 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.11 -0.11 -0.24 -0.19 -0.09 0.14 0.25 0.25 0.01 15 1 0.24 -0.11 -0.11 0.15 0.07 -0.18 -0.13 0.19 -0.09 16 1 0.11 -0.24 -0.11 -0.26 0.01 -0.26 0.17 -0.14 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.1962 1461.6664 1461.6664 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 -0.25 0.26 -0.17 -0.07 -0.06 3 1 -0.07 0.14 0.18 -0.07 0.14 0.19 0.25 0.08 -0.19 4 1 0.08 -0.18 -0.14 0.07 -0.18 -0.14 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 -0.07 0.18 -0.14 -0.25 0.19 0.08 8 1 0.00 -0.25 -0.26 0.00 0.25 0.26 0.17 0.07 -0.06 9 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 10 1 0.00 0.26 0.26 0.00 -0.25 -0.26 0.17 -0.07 0.06 11 1 -0.07 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.08 0.19 12 1 0.08 0.18 -0.14 -0.07 -0.18 0.14 -0.25 -0.19 -0.08 13 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.07 0.18 0.14 0.07 0.18 0.14 0.25 0.19 -0.08 15 1 0.00 0.25 -0.26 0.00 0.25 -0.26 -0.17 0.07 0.06 16 1 -0.08 -0.14 -0.18 -0.07 -0.14 -0.19 0.25 -0.08 0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1508 1481.1508 1481.1508 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5196 25.5196 25.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.01 0.01 2 1 -0.01 0.30 -0.31 0.12 0.07 0.03 -0.18 -0.07 -0.07 3 1 0.09 -0.18 -0.24 -0.19 -0.09 0.12 0.24 0.07 -0.18 4 1 -0.07 0.22 0.19 -0.20 0.15 -0.07 0.24 -0.18 0.07 5 6 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.19 -0.06 -0.14 0.05 -0.19 0.21 0.25 0.07 0.20 7 1 -0.18 0.11 0.09 -0.10 0.25 -0.17 0.24 -0.17 -0.09 8 1 0.11 0.02 -0.07 0.02 0.31 0.30 -0.18 -0.06 0.09 9 6 -0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 -0.11 0.02 -0.07 0.00 0.31 0.31 -0.18 0.09 -0.06 11 1 0.19 -0.06 -0.14 -0.08 -0.18 0.23 0.24 -0.09 -0.18 12 1 0.18 0.11 0.09 0.08 0.23 -0.18 0.25 0.20 0.07 13 6 0.00 -0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 14 1 0.07 0.22 0.19 0.18 0.13 -0.06 0.26 0.19 -0.08 15 1 0.01 0.30 -0.31 -0.10 0.06 0.02 -0.19 0.08 0.08 16 1 -0.09 -0.18 -0.24 0.17 -0.08 0.10 0.26 -0.08 0.19 17 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.8271 3063.8271 3063.8271 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7136 5.7136 5.7136 IR Inten -- 4.8848 4.8848 4.8848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.17 -0.17 -0.17 -0.24 0.23 0.23 -0.01 0.01 0.01 3 1 -0.16 0.17 -0.16 0.23 -0.24 0.24 0.01 -0.01 0.01 4 1 -0.16 -0.16 0.17 0.24 0.24 -0.24 0.01 0.01 -0.01 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 -0.16 0.17 0.16 0.00 0.00 0.00 0.24 -0.24 -0.24 7 1 -0.16 -0.16 -0.17 -0.01 -0.01 -0.01 0.24 0.24 0.24 8 1 0.17 -0.17 0.17 0.01 -0.01 0.01 -0.24 0.23 -0.23 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 0.17 0.17 -0.17 -0.01 -0.01 0.01 0.24 0.23 -0.23 11 1 -0.16 -0.17 -0.16 0.01 0.01 0.01 -0.23 -0.24 -0.23 12 1 -0.16 0.16 0.17 0.01 -0.01 -0.01 -0.23 0.23 0.24 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.16 0.16 -0.17 -0.23 0.23 -0.24 0.00 0.00 0.00 15 1 0.17 0.17 0.17 0.24 0.23 0.23 0.01 0.01 0.01 16 1 -0.16 -0.17 0.16 -0.23 -0.24 0.23 -0.01 -0.01 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.9480 3157.2053 3157.2053 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7227 6.4944 6.4944 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 0.17 0.17 0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 15 1 0.17 0.17 0.17 0.00 0.01 -0.01 0.23 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.7020 3157.7020 3157.7020 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4844 6.4844 6.4844 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.03 0.00 0.00 -0.03 0.03 2 1 -0.21 0.22 0.21 -0.19 0.19 0.19 0.00 -0.01 0.00 3 1 -0.01 0.01 -0.02 -0.20 0.20 -0.21 -0.21 0.20 -0.20 4 1 -0.20 -0.21 0.20 0.02 0.01 -0.01 0.21 0.20 -0.20 5 6 0.03 0.00 0.03 -0.04 0.03 0.00 0.00 -0.03 -0.03 6 1 0.02 -0.01 -0.01 0.20 -0.20 -0.21 -0.21 0.20 0.20 7 1 -0.20 -0.21 -0.20 0.01 0.02 0.01 0.21 0.20 0.20 8 1 -0.19 0.19 -0.19 0.21 -0.21 0.22 0.00 -0.01 0.00 9 6 -0.03 0.00 0.03 0.04 0.03 0.00 0.00 0.03 0.03 10 1 0.19 0.19 -0.19 -0.21 -0.21 0.22 0.00 0.00 0.01 11 1 -0.02 -0.01 -0.01 -0.20 -0.20 -0.21 -0.21 -0.20 -0.20 12 1 0.20 -0.21 -0.20 -0.01 0.02 0.01 0.21 -0.20 -0.20 13 6 -0.04 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.03 -0.03 14 1 0.20 -0.21 0.20 -0.02 0.01 -0.01 0.21 -0.20 0.20 15 1 0.21 0.22 0.21 0.19 0.19 0.19 0.00 0.00 -0.01 16 1 0.01 0.01 -0.02 0.20 0.20 -0.21 -0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.6744 3159.6744 3159.6744 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4973 6.4973 6.4973 IR Inten -- 3.7224 3.7224 3.7224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.02 0.04 -0.01 -0.04 0.02 0.02 2 1 0.10 -0.11 -0.10 0.14 -0.14 -0.15 0.22 -0.23 -0.23 3 1 -0.15 0.14 -0.14 0.23 -0.22 0.23 0.10 -0.10 0.11 4 1 0.24 0.24 -0.24 -0.10 -0.09 0.09 0.13 0.14 -0.13 5 6 0.02 0.02 0.04 -0.02 0.04 0.02 -0.04 0.02 -0.02 6 1 0.10 -0.09 -0.09 0.25 -0.25 -0.25 0.10 -0.11 -0.11 7 1 -0.22 -0.23 -0.22 -0.14 -0.13 -0.13 0.12 0.13 0.12 8 1 -0.13 0.14 -0.13 0.12 -0.12 0.13 0.22 -0.22 0.22 9 6 -0.02 0.02 0.04 0.02 0.04 0.02 -0.04 -0.02 0.02 10 1 0.12 0.13 -0.12 -0.09 -0.09 0.10 0.24 0.24 -0.24 11 1 -0.11 -0.10 -0.10 -0.24 -0.23 -0.24 0.13 0.13 0.14 12 1 0.22 -0.22 -0.21 0.15 -0.14 -0.14 0.11 -0.12 -0.11 13 6 0.02 -0.02 0.04 0.02 0.04 -0.02 -0.04 -0.02 -0.02 14 1 -0.25 0.25 -0.24 0.11 -0.10 0.10 0.10 -0.11 0.11 15 1 -0.11 -0.12 -0.11 -0.11 -0.11 -0.12 0.23 0.24 0.24 16 1 0.14 0.14 -0.13 -0.21 -0.21 0.21 0.13 0.13 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.33835 545.33835 545.33835 X 0.99933 0.00000 -0.03667 Y 0.03667 0.00000 0.99933 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30940 3.30940 3.30940 Zero-point vibrational energy 401176.0 (Joules/Mol) 95.88337 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.92 280.00 280.00 280.00 320.80 (Kelvin) 320.80 389.75 389.75 389.75 884.39 1088.45 1088.45 1088.45 1184.95 1184.95 1184.95 1400.37 1400.37 1457.86 1457.86 1457.86 1959.35 1959.35 1959.35 1998.43 2092.26 2092.26 2092.26 2103.01 2103.01 2131.04 2131.04 2131.04 4408.16 4408.16 4408.16 4411.21 4542.51 4542.51 4543.22 4543.22 4543.22 4546.06 4546.06 4546.06 Zero-point correction= 0.152800 (Hartree/Particle) Thermal correction to Energy= 0.161301 Thermal correction to Enthalpy= 0.162245 Thermal correction to Gibbs Free Energy= 0.123652 Sum of electronic and zero-point Energies= -500.674230 Sum of electronic and thermal Energies= -500.665730 Sum of electronic and thermal Enthalpies= -500.664786 Sum of electronic and thermal Free Energies= -500.703379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.218 30.253 81.226 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.440 24.291 20.138 Vibration 1 0.622 1.892 2.552 Vibration 2 0.635 1.847 2.183 Vibration 3 0.635 1.847 2.183 Vibration 4 0.635 1.847 2.183 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.591 Vibration 8 0.675 1.727 1.591 Vibration 9 0.675 1.727 1.591 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.133118D-56 -56.875762 -130.961283 Total V=0 0.255359D+14 13.407151 30.871105 Vib (Bot) 0.324393D-68 -68.488928 -157.701585 Vib (Bot) 1 0.126517D+01 0.102150 0.235210 Vib (Bot) 2 0.102667D+01 0.011431 0.026320 Vib (Bot) 3 0.102667D+01 0.011431 0.026320 Vib (Bot) 4 0.102667D+01 0.011431 0.026320 Vib (Bot) 5 0.886041D+00 -0.052546 -0.120992 Vib (Bot) 6 0.886041D+00 -0.052546 -0.120992 Vib (Bot) 7 0.713098D+00 -0.146851 -0.338136 Vib (Bot) 8 0.713098D+00 -0.146851 -0.338136 Vib (Bot) 9 0.713098D+00 -0.146851 -0.338136 Vib (Bot) 10 0.239246D+00 -0.621155 -1.430262 Vib (V=0) 0.622279D+02 1.793985 4.130803 Vib (V=0) 1 0.186039D+01 0.269604 0.620787 Vib (V=0) 2 0.164195D+01 0.215360 0.495885 Vib (V=0) 3 0.164195D+01 0.215360 0.495885 Vib (V=0) 4 0.164195D+01 0.215360 0.495885 Vib (V=0) 5 0.151738D+01 0.181095 0.416988 Vib (V=0) 6 0.151738D+01 0.181095 0.416988 Vib (V=0) 7 0.137092D+01 0.137013 0.315485 Vib (V=0) 8 0.137092D+01 0.137013 0.315485 Vib (V=0) 9 0.137092D+01 0.137013 0.315485 Vib (V=0) 10 0.105429D+01 0.022961 0.052869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120134D+05 4.079664 9.393774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004854 -0.000004854 -0.000004854 2 1 0.000005068 0.000012743 0.000012743 3 1 0.000012743 0.000005068 0.000012743 4 1 0.000012743 0.000012743 0.000005068 5 6 0.000004854 0.000004854 -0.000004854 6 1 -0.000012743 -0.000005068 0.000012743 7 1 -0.000012743 -0.000012743 0.000005068 8 1 -0.000005068 -0.000012743 0.000012743 9 6 0.000004854 -0.000004854 0.000004854 10 1 -0.000005068 0.000012743 -0.000012743 11 1 -0.000012743 0.000005068 -0.000012743 12 1 -0.000012743 0.000012743 -0.000005068 13 6 -0.000004854 0.000004854 0.000004854 14 1 0.000012743 -0.000012743 -0.000005068 15 1 0.000005068 -0.000012743 -0.000012743 16 1 0.000012743 -0.000005068 -0.000012743 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012743 RMS 0.000009381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044512 RMS 0.000013472 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00123 0.00177 0.00177 0.00177 0.03017 Eigenvalues --- 0.03017 0.03017 0.03896 0.03896 0.03896 Eigenvalues --- 0.03982 0.03982 0.04409 0.04409 0.04409 Eigenvalues --- 0.07337 0.07337 0.11515 0.11515 0.11515 Eigenvalues --- 0.11737 0.11737 0.11737 0.11758 0.14121 Eigenvalues --- 0.14121 0.14121 0.15789 0.15789 0.22443 Eigenvalues --- 0.22443 0.22443 0.23087 0.34507 0.34507 Eigenvalues --- 0.34514 0.34514 0.34514 0.34593 0.34593 Eigenvalues --- 0.34593 0.34976 0.34976 0.34976 0.35005 Angle between quadratic step and forces= 16.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R2 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R3 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R4 3.43228 0.00004 0.00000 0.00016 0.00016 3.43244 R5 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R6 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R7 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R8 3.43228 0.00004 0.00000 0.00016 0.00016 3.43244 R9 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R10 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R11 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R12 3.43228 0.00004 0.00000 0.00016 0.00016 3.43244 R13 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R14 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R15 2.06598 0.00001 0.00000 0.00004 0.00004 2.06601 R16 3.43228 0.00004 0.00000 0.00016 0.00016 3.43244 A1 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A2 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A3 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A4 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A5 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A6 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A7 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A8 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A9 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A10 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A11 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A12 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A13 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A14 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A15 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A16 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A17 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A18 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A19 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A20 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A21 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A22 1.90265 -0.00001 0.00000 -0.00009 -0.00009 1.90256 A23 1.91855 0.00001 0.00000 0.00009 0.00009 1.91864 A24 1.91855 0.00001 0.00000 0.00009 0.00009 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 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.380502D-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) 1.8163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8163 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8163 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8163 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0141 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9246 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0141 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9246 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9246 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0141 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0141 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9246 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0141 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9246 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9246 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0141 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0141 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9246 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0141 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9246 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9246 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0141 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0141 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9246 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0141 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9246 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9246 -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 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| KK4717|23-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||PCH34 OPT 631G R||1,1|C,1.0486316156,1.0486316 156,1.0486316156|H,0.4245164412,1.6833413172,1.6833413172|H,1.68334131 72,0.4245164412,1.6833413172|H,1.6833413172,1.6833413172,0.4245164412| C,-1.0486316156,-1.0486316156,1.0486316156|H,-1.6833413172,-0.42451644 12,1.6833413172|H,-1.6833413172,-1.6833413172,0.4245164412|H,-0.424516 4412,-1.6833413172,1.6833413172|C,-1.0486316156,1.0486316156,-1.048631 6156|H,-0.4245164412,1.6833413172,-1.6833413172|H,-1.6833413172,0.4245 164412,-1.6833413172|H,-1.6833413172,1.6833413172,-0.4245164412|C,1.04 86316156,-1.0486316156,-1.0486316156|H,1.6833413172,-1.6833413172,-0.4 245164412|H,0.4245164412,-1.6833413172,-1.6833413172|H,1.6833413172,-0 .4245164412,-1.6833413172|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1 -A1|HF=-500.8270304|RMSD=1.928e-009|RMSF=9.381e-006|ZeroPoint=0.152799 9|Thermal=0.1613005|Dipole=0.,0.,0.|DipoleDeriv=-0.269749,0.0056588,0. 0056588,0.0056588,-0.269749,0.0056588,0.0056588,0.0056588,-0.269749,0. 0510296,-0.0021144,-0.0021144,0.0304792,0.0777298,-0.0402625,0.0304792 ,-0.0402625,0.0777298,0.0777298,0.0304792,-0.0402625,-0.0021144,0.0510 296,-0.0021144,-0.0402625,0.0304792,0.0777298,0.0777298,-0.0402625,0.0 304792,-0.0402625,0.0777298,0.0304792,-0.0021144,-0.0021144,0.0510296, -0.269749,0.0056588,-0.0056588,0.0056588,-0.269749,-0.0056588,-0.00565 88,-0.0056588,-0.269749,0.0777298,0.0304792,0.0402625,-0.0021144,0.051 0296,0.0021144,0.0402625,-0.0304792,0.0777298,0.0777298,-0.0402625,-0. 0304792,-0.0402625,0.0777298,-0.0304792,0.0021144,0.0021144,0.0510296, 0.0510296,-0.0021144,0.0021144,0.0304792,0.0777298,0.0402625,-0.030479 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00507,0.00001274,0.,0.,0.|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:29:10 2019.