Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86529/Gau-28053.inp" -scrdir="/home/scan-user-1/run/86529/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28054. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6360400.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- PMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H 0.87365 -0.5044 1.89667 H 0. 1.00881 1.89667 H -0.87365 -0.5044 1.89667 C 0. -1.45193 -0.51333 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 H -0.87365 -1.95633 -0.15667 C 1.2574 0.72596 -0.51333 H 1.2574 0.72596 -1.58333 H 1.2574 1.73477 -0.15667 H 2.13106 0.22156 -0.15667 C -1.2574 0.72596 -0.51333 H -2.13106 0.22156 -0.15667 H -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 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) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 180.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 180.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -60.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 180.0 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) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 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) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.540000 2 1 0 0.873651 -0.504403 1.896666 3 1 0 0.000000 1.008806 1.896666 4 1 0 -0.873651 -0.504403 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 0.000000 -1.451926 -1.583333 7 1 0 0.873651 -1.956328 -0.156667 8 1 0 -0.873651 -1.956328 -0.156667 9 6 0 1.257405 0.725963 -0.513333 10 1 0 1.257404 0.725963 -1.583333 11 1 0 1.257404 1.734769 -0.156667 12 1 0 2.131056 0.221560 -0.156667 13 6 0 -1.257405 0.725963 -0.513333 14 1 0 -2.131056 0.221560 -0.156667 15 1 0 -1.257404 1.734769 -0.156667 16 1 0 -1.257404 0.725963 -1.583333 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732977 3.444314 2.732977 0.000000 6 H 3.444314 3.710992 4.262112 3.710992 1.070000 7 H 2.732977 2.514809 3.710992 3.062243 1.070000 8 H 2.732977 3.062243 3.710992 2.514809 1.070000 9 C 2.514809 2.732977 2.732977 3.444314 2.514809 10 H 3.444314 3.710992 3.710992 4.262112 2.732977 11 H 2.732977 3.062243 2.514809 3.710992 3.444314 12 H 2.732977 2.514809 3.062243 3.710992 2.732977 13 C 2.514809 3.444314 2.732977 2.732977 2.514809 14 H 2.732977 3.710992 3.062243 2.514809 2.732977 15 H 2.732977 3.710992 2.514809 3.062243 3.444314 16 H 3.444314 4.262112 3.710992 3.710992 2.732977 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 2.732977 3.444314 0.000000 10 H 2.514809 3.062243 3.710992 1.070000 0.000000 11 H 3.710992 3.710992 4.262112 1.070000 1.747303 12 H 3.062243 2.514809 3.710992 1.070000 1.747303 13 C 2.732977 3.444314 2.732977 2.514809 2.732977 14 H 3.062243 3.710992 2.514809 3.444314 3.710992 15 H 3.710992 4.262112 3.710992 2.732977 3.062243 16 H 2.514809 3.710992 3.062243 2.732977 2.514809 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514809 3.710992 1.070000 1.747303 0.000000 16 H 3.062243 3.710992 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889119 0.889119 0.889119 2 1 0 1.506884 0.271354 1.506884 3 1 0 1.506884 1.506884 0.271354 4 1 0 0.271354 1.506884 1.506884 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -1.506884 0.271354 7 1 0 -0.271354 -1.506884 1.506884 8 1 0 -1.506884 -0.271354 1.506884 9 6 0 0.889119 -0.889119 -0.889119 10 1 0 0.271354 -1.506884 -1.506884 11 1 0 1.506884 -0.271354 -1.506884 12 1 0 1.506884 -1.506884 -0.271354 13 6 0 -0.889119 0.889119 -0.889119 14 1 0 -1.506884 1.506884 -0.271354 15 1 0 -0.271354 1.506884 -1.506884 16 1 0 -1.506884 0.271354 -1.506884 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684120 4.4684120 4.4684120 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 300.4471233573 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.07D-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=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. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. 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) = -500.625514210 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.26876 -10.34926 -10.34926 -10.34926 -10.34925 Alpha occ. eigenvalues -- -6.76733 -4.92658 -4.92658 -4.92658 -1.09644 Alpha occ. eigenvalues -- -0.93470 -0.93470 -0.93470 -0.73056 -0.68492 Alpha occ. eigenvalues -- -0.68492 -0.68492 -0.63862 -0.63862 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11730 -0.07836 -0.07836 -0.07836 -0.04976 Alpha virt. eigenvalues -- -0.04976 -0.03230 -0.03230 -0.03230 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04883 0.04883 0.04883 Alpha virt. eigenvalues -- 0.14085 0.21228 0.21228 0.21228 0.27818 Alpha virt. eigenvalues -- 0.27818 0.34475 0.42843 0.42843 0.42843 Alpha virt. eigenvalues -- 0.49729 0.49729 0.49729 0.52828 0.52828 Alpha virt. eigenvalues -- 0.56856 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69102 0.69102 0.69102 Alpha virt. eigenvalues -- 0.72936 0.79137 0.79137 0.79137 0.79609 Alpha virt. eigenvalues -- 0.79609 1.08408 1.08408 1.08408 1.15477 Alpha virt. eigenvalues -- 1.23953 1.23953 1.23953 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41669 1.41669 1.64617 1.64617 Alpha virt. eigenvalues -- 1.64617 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89003 1.89003 1.89003 1.93951 1.93951 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99398 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19407 2.19407 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35813 Alpha virt. eigenvalues -- 2.50144 2.50144 2.50144 2.52011 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69662 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77095 3.00674 3.09277 3.09277 Alpha virt. eigenvalues -- 3.09277 3.24574 3.24574 3.24574 3.26424 Alpha virt. eigenvalues -- 3.26424 3.26424 3.36258 3.36258 3.45619 Alpha virt. eigenvalues -- 4.37817 4.37817 4.37817 4.39346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121503 0.380899 0.380899 0.380899 -0.075347 0.005105 2 H 0.380899 0.474687 -0.010412 -0.010412 -0.007340 0.000108 3 H 0.380899 -0.010412 0.474687 -0.010412 0.005105 -0.000137 4 H 0.380899 -0.010412 -0.010412 0.474687 -0.007340 0.000108 5 C -0.075347 -0.007340 0.005105 -0.007340 5.121503 0.380899 6 H 0.005105 0.000108 -0.000137 0.000108 0.380899 0.474687 7 H -0.007340 0.000900 0.000108 -0.000401 0.380899 -0.010412 8 H -0.007340 -0.000401 0.000108 0.000900 0.380899 -0.010412 9 C -0.075347 -0.007340 -0.007340 0.005105 -0.075347 -0.007340 10 H 0.005105 0.000108 0.000108 -0.000137 -0.007340 0.000900 11 H -0.007340 -0.000401 0.000900 0.000108 0.005105 0.000108 12 H -0.007340 0.000900 -0.000401 0.000108 -0.007340 -0.000401 13 C -0.075347 0.005105 -0.007340 -0.007340 -0.075347 -0.007340 14 H -0.007340 0.000108 -0.000401 0.000900 -0.007340 -0.000401 15 H -0.007340 0.000108 0.000900 -0.000401 0.005105 0.000108 16 H 0.005105 -0.000137 0.000108 0.000108 -0.007340 0.000900 17 P 0.422598 -0.024438 -0.024438 -0.024438 0.422598 -0.024438 7 8 9 10 11 12 1 C -0.007340 -0.007340 -0.075347 0.005105 -0.007340 -0.007340 2 H 0.000900 -0.000401 -0.007340 0.000108 -0.000401 0.000900 3 H 0.000108 0.000108 -0.007340 0.000108 0.000900 -0.000401 4 H -0.000401 0.000900 0.005105 -0.000137 0.000108 0.000108 5 C 0.380899 0.380899 -0.075347 -0.007340 0.005105 -0.007340 6 H -0.010412 -0.010412 -0.007340 0.000900 0.000108 -0.000401 7 H 0.474687 -0.010412 -0.007340 -0.000401 0.000108 0.000900 8 H -0.010412 0.474687 0.005105 0.000108 -0.000137 0.000108 9 C -0.007340 0.005105 5.121503 0.380899 0.380899 0.380899 10 H -0.000401 0.000108 0.380899 0.474687 -0.010412 -0.010412 11 H 0.000108 -0.000137 0.380899 -0.010412 0.474687 -0.010412 12 H 0.000900 0.000108 0.380899 -0.010412 -0.010412 0.474687 13 C 0.005105 -0.007340 -0.075347 -0.007340 -0.007340 0.005105 14 H 0.000108 0.000900 0.005105 0.000108 0.000108 -0.000137 15 H -0.000137 0.000108 -0.007340 -0.000401 0.000900 0.000108 16 H 0.000108 -0.000401 -0.007340 0.000900 -0.000401 0.000108 17 P -0.024438 -0.024438 0.422598 -0.024438 -0.024438 -0.024438 13 14 15 16 17 1 C -0.075347 -0.007340 -0.007340 0.005105 0.422598 2 H 0.005105 0.000108 0.000108 -0.000137 -0.024438 3 H -0.007340 -0.000401 0.000900 0.000108 -0.024438 4 H -0.007340 0.000900 -0.000401 0.000108 -0.024438 5 C -0.075347 -0.007340 0.005105 -0.007340 0.422598 6 H -0.007340 -0.000401 0.000108 0.000900 -0.024438 7 H 0.005105 0.000108 -0.000137 0.000108 -0.024438 8 H -0.007340 0.000900 0.000108 -0.000401 -0.024438 9 C -0.075347 0.005105 -0.007340 -0.007340 0.422598 10 H -0.007340 0.000108 -0.000401 0.000900 -0.024438 11 H -0.007340 0.000108 0.000900 -0.000401 -0.024438 12 H 0.005105 -0.000137 0.000108 0.000108 -0.024438 13 C 5.121503 0.380899 0.380899 0.380899 0.422598 14 H 0.380899 0.474687 -0.010412 -0.010412 -0.024438 15 H 0.380899 -0.010412 0.474687 -0.010412 -0.024438 16 H 0.380899 -0.010412 -0.010412 0.474687 -0.024438 17 P 0.422598 -0.024438 -0.024438 -0.024438 13.250229 Mulliken charges: 1 1 C -0.432034 2 H 0.197958 3 H 0.197958 4 H 0.197958 5 C -0.432034 6 H 0.197958 7 H 0.197958 8 H 0.197958 9 C -0.432034 10 H 0.197958 11 H 0.197958 12 H 0.197958 13 C -0.432034 14 H 0.197958 15 H 0.197958 16 H 0.197958 17 P 0.352640 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161840 5 C 0.161840 9 C 0.161840 13 C 0.161840 17 P 0.352640 Electronic spatial extent (au): = 472.0853 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= -31.8590 YY= -31.8590 ZZ= -31.8590 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= -1.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.2202 YYYY= -193.2202 ZZZZ= -193.2202 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.0275 XXZZ= -60.0275 YYZZ= -60.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.004471233573D+02 E-N=-1.770961227368D+03 KE= 5.008173697739D+02 Symmetry A KE= 2.856963284274D+02 Symmetry B1 KE= 7.170701378215D+01 Symmetry B2 KE= 7.170701378215D+01 Symmetry B3 KE= 7.170701378215D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.194496629 2 1 0.011171158 -0.006449671 0.014638550 3 1 0.000000000 0.012899343 0.014638550 4 1 -0.011171158 -0.006449671 0.014638550 5 6 0.000000000 -0.183373180 -0.064832210 6 1 0.000000000 -0.009501576 -0.017041134 7 1 0.011171158 -0.015951248 0.001201292 8 1 -0.011171158 -0.015951248 0.001201292 9 6 0.158805832 0.091686591 -0.064832210 10 1 0.008228607 0.004750788 -0.017041134 11 1 0.008228607 0.017650131 0.001201292 12 1 0.019399765 -0.001698883 0.001201292 13 6 -0.158805833 0.091686590 -0.064832209 14 1 -0.019399765 -0.001698883 0.001201292 15 1 -0.008228607 0.017650131 0.001201292 16 1 -0.008228607 0.004750788 -0.017041134 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.194496629 RMS 0.055286051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238412279 RMS 0.053312371 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60868178D-01 EMin= 4.60355382D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07364507 RMS(Int)= 0.00007477 Iteration 2 RMS(Cart)= 0.00005978 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004434 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R2 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R3 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R4 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R5 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R6 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R7 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R8 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R9 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R10 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R11 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R12 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 R13 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R14 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R15 2.02201 0.01704 0.00000 0.01483 0.01483 2.03684 R16 2.91018 0.23841 0.00000 0.14454 0.14454 3.05471 A1 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A2 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A3 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A4 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A5 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A6 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A7 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A8 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A9 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A10 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A11 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A12 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A13 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A14 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A15 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A16 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A17 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A18 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A19 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A20 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A21 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A22 1.91063 -0.00961 0.00000 -0.01258 -0.01266 1.89797 A23 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 A24 1.91063 0.00961 0.00000 0.01258 0.01250 1.92313 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.238412 0.000450 NO RMS Force 0.053312 0.000300 NO Maximum Displacement 0.173423 0.001800 NO RMS Displacement 0.073652 0.001200 NO Predicted change in Energy=-1.158913D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.616485 2 1 0 0.876104 -0.505819 1.988438 3 1 0 0.000000 1.011637 1.988438 4 1 0 -0.876104 -0.505819 1.988438 5 6 0 0.000000 -1.524037 -0.538828 6 1 0 0.000000 -1.537505 -1.616593 7 1 0 0.876104 -2.043323 -0.185922 8 1 0 -0.876104 -2.043323 -0.185922 9 6 0 1.319854 0.762018 -0.538828 10 1 0 1.331518 0.768752 -1.616593 11 1 0 1.331518 1.780390 -0.185922 12 1 0 2.207622 0.262934 -0.185922 13 6 0 -1.319854 0.762018 -0.538828 14 1 0 -2.207622 0.262934 -0.185922 15 1 0 -1.331518 1.780390 -0.185922 16 1 0 -1.331518 0.768752 -1.616593 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077849 0.000000 3 H 1.077849 1.752207 0.000000 4 H 1.077849 1.752207 1.752207 0.000000 5 C 2.639709 2.862062 3.580044 2.862062 0.000000 6 H 3.580044 3.850738 4.415244 3.850738 1.077849 7 H 2.862062 2.663036 3.850738 3.187788 1.077849 8 H 2.862062 3.187788 3.850738 2.663036 1.077849 9 C 2.639709 2.862062 2.862062 3.580044 2.639709 10 H 3.580044 3.850738 3.850738 4.415244 2.862062 11 H 2.862062 3.187788 2.663036 3.850738 3.580044 12 H 2.862062 2.663036 3.187788 3.850738 2.862062 13 C 2.639709 3.580044 2.862062 2.862062 2.639709 14 H 2.862062 3.850738 3.187788 2.663036 2.862062 15 H 2.862062 3.850738 2.663036 3.187788 3.580044 16 H 3.580044 4.415244 3.850738 3.850738 2.862062 17 P 1.616485 2.230985 2.230985 2.230985 1.616485 6 7 8 9 10 6 H 0.000000 7 H 1.752207 0.000000 8 H 1.752207 1.752207 0.000000 9 C 2.862062 2.862062 3.580044 0.000000 10 H 2.663036 3.187788 3.850738 1.077849 0.000000 11 H 3.850738 3.850738 4.415244 1.077849 1.752207 12 H 3.187788 2.663036 3.850738 1.077849 1.752207 13 C 2.862062 3.580044 2.862062 2.639709 2.862062 14 H 3.187788 3.850738 2.663036 3.580044 3.850738 15 H 3.850738 4.415244 3.850738 2.862062 3.187788 16 H 2.663036 3.850738 3.187788 2.862062 2.663036 17 P 2.230985 2.230985 2.230985 1.616485 2.230985 11 12 13 14 15 11 H 0.000000 12 H 1.752207 0.000000 13 C 2.862062 3.580044 0.000000 14 H 3.850738 4.415244 1.077849 0.000000 15 H 2.663036 3.850738 1.077849 1.752207 0.000000 16 H 3.187788 3.850738 1.077849 1.752207 1.752207 17 P 2.230985 2.230985 1.616485 2.230985 2.230985 16 17 16 H 0.000000 17 P 2.230985 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933278 0.933278 0.933278 2 1 0 1.561024 0.322027 1.561024 3 1 0 1.561024 1.561024 0.322027 4 1 0 0.322027 1.561024 1.561024 5 6 0 -0.933278 -0.933278 0.933278 6 1 0 -1.561024 -1.561024 0.322027 7 1 0 -0.322027 -1.561024 1.561024 8 1 0 -1.561024 -0.322027 1.561024 9 6 0 0.933278 -0.933278 -0.933278 10 1 0 0.322027 -1.561024 -1.561024 11 1 0 1.561024 -0.322027 -1.561024 12 1 0 1.561024 -1.561024 -0.322027 13 6 0 -0.933278 0.933278 -0.933278 14 1 0 -1.561024 1.561024 -0.322027 15 1 0 -0.322027 1.561024 -1.561024 16 1 0 -1.561024 0.322027 -1.561024 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0839796 4.0839796 4.0839796 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 288.4807125680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.53D-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: "chk.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) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. 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) = -500.737530526 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.112036468 2 1 0.007818269 -0.004513880 0.008788141 3 1 0.000000000 0.009027759 0.008788142 4 1 -0.007818269 -0.004513880 0.008788142 5 6 0.000000000 -0.105628995 -0.037345489 6 1 0.000000000 -0.005276286 -0.011440834 7 1 0.007818269 -0.009790166 0.001326346 8 1 -0.007818269 -0.009790166 0.001326346 9 6 0.091477393 0.052814498 -0.037345490 10 1 0.004569398 0.002638143 -0.011440834 11 1 0.004569398 0.011665903 0.001326346 12 1 0.012387667 -0.001875737 0.001326346 13 6 -0.091477393 0.052814497 -0.037345489 14 1 -0.012387667 -0.001875737 0.001326346 15 1 -0.004569398 0.011665903 0.001326346 16 1 -0.004569398 0.002638143 -0.011440834 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112036468 RMS 0.031966117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138400893 RMS 0.031008808 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10799045 RMS(Int)= 0.01972065 Iteration 2 RMS(Cart)= 0.03941107 RMS(Int)= 0.00024832 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024832 ClnCor: largest displacement from symmetrization is 3.08D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R2 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R3 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R4 3.05471 0.13840 0.28907 0.00000 0.28907 3.34379 R5 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R6 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R7 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R8 3.05471 0.13840 0.28907 0.00000 0.28907 3.34379 R9 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R10 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R11 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R12 3.05471 0.13840 0.28907 0.00000 0.28907 3.34379 R13 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R14 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R15 2.03684 0.01151 0.02967 0.00000 0.02967 2.06651 R16 3.05471 0.13840 0.28907 0.00000 0.28907 3.34379 A1 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A2 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A3 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A4 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A5 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A6 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A7 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A8 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A9 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A10 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A11 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A12 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A13 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A14 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A15 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A16 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A17 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A18 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A19 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A20 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A21 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A22 1.89797 -0.00523 -0.02532 0.00000 -0.02576 1.87221 A23 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 A24 1.92313 0.00509 0.02499 0.00000 0.02452 1.94765 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.138401 0.000450 NO RMS Force 0.031009 0.000300 NO Maximum Displacement 0.346641 0.001800 NO RMS Displacement 0.147223 0.001200 NO Predicted change in Energy=-4.694860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.769455 2 1 0 0.880585 -0.508406 2.171873 3 1 0 0.000000 1.016812 2.171873 4 1 0 -0.880585 -0.508406 2.171873 5 6 0 0.000000 -1.668258 -0.589818 6 1 0 0.000000 -1.708724 -1.682617 7 1 0 0.880585 -2.217130 -0.244628 8 1 0 -0.880585 -2.217130 -0.244628 9 6 0 1.444754 0.834129 -0.589818 10 1 0 1.479798 0.854362 -1.682617 11 1 0 1.479798 1.871174 -0.244628 12 1 0 2.360383 0.345956 -0.244628 13 6 0 -1.444754 0.834129 -0.589818 14 1 0 -2.360383 0.345956 -0.244628 15 1 0 -1.479798 1.871174 -0.244628 16 1 0 -1.479798 0.854362 -1.682617 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093548 0.000000 3 H 1.093548 1.761170 0.000000 4 H 1.093548 1.761170 1.761170 0.000000 5 C 2.889508 3.122119 3.851823 3.122119 0.000000 6 H 3.851823 4.131983 4.720766 4.131983 1.093548 7 H 3.122119 2.959597 4.131983 3.443970 1.093548 8 H 3.122119 3.443970 4.131983 2.959597 1.093548 9 C 2.889508 3.122119 3.122119 3.851823 2.889508 10 H 3.851823 4.131983 4.131983 4.720766 3.122119 11 H 3.122119 3.443970 2.959597 4.131983 3.851823 12 H 3.122119 2.959597 3.443970 4.131983 3.122119 13 C 2.889508 3.851823 3.122119 3.122119 2.889508 14 H 3.122119 4.131983 3.443970 2.959597 3.122119 15 H 3.122119 4.131983 2.959597 3.443970 3.851823 16 H 3.851823 4.720766 4.131983 4.131983 3.122119 17 P 1.769455 2.398111 2.398111 2.398111 1.769455 6 7 8 9 10 6 H 0.000000 7 H 1.761170 0.000000 8 H 1.761170 1.761170 0.000000 9 C 3.122119 3.122119 3.851823 0.000000 10 H 2.959597 3.443970 4.131983 1.093548 0.000000 11 H 4.131983 4.131983 4.720766 1.093548 1.761170 12 H 3.443970 2.959597 4.131983 1.093548 1.761170 13 C 3.122119 3.851823 3.122119 2.889508 3.122119 14 H 3.443970 4.131983 2.959597 3.851823 4.131983 15 H 4.131983 4.720766 4.131983 3.122119 3.443970 16 H 2.959597 4.131983 3.443970 3.122119 2.959597 17 P 2.398111 2.398111 2.398111 1.769455 2.398111 11 12 13 14 15 11 H 0.000000 12 H 1.761170 0.000000 13 C 3.122119 3.851823 0.000000 14 H 4.131983 4.720766 1.093548 0.000000 15 H 2.959597 4.131983 1.093548 1.761170 0.000000 16 H 3.443970 4.131983 1.093548 1.761170 1.761170 17 P 2.398111 2.398111 1.769455 2.398111 2.398111 16 17 16 H 0.000000 17 P 2.398111 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 1.021595 1.021595 1.021595 2 1 0 1.669043 0.423708 1.669043 3 1 0 1.669043 1.669043 0.423708 4 1 0 0.423708 1.669043 1.669043 5 6 0 -1.021595 -1.021595 1.021595 6 1 0 -1.669043 -1.669043 0.423708 7 1 0 -0.423708 -1.669043 1.669043 8 1 0 -1.669043 -0.423708 1.669043 9 6 0 1.021595 -1.021595 -1.021595 10 1 0 0.423708 -1.669043 -1.669043 11 1 0 1.669043 -0.423708 -1.669043 12 1 0 1.669043 -1.669043 -0.423708 13 6 0 -1.021595 1.021595 -1.021595 14 1 0 -1.669043 1.669043 -0.423708 15 1 0 -0.423708 1.669043 -1.669043 16 1 0 -1.669043 0.423708 -1.669043 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483073 3.4483073 3.4483073 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 267.4209921010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.88D-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: "chk.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=59284081. 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) = -500.823022551 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.025464730 2 1 0.001306282 -0.000754182 -0.002236788 3 1 0.000000000 0.001508364 -0.002236788 4 1 -0.001306282 -0.000754182 -0.002236788 5 6 0.000000000 -0.024008377 -0.008488243 6 1 0.000000000 0.002611652 -0.000676504 7 1 0.001306282 0.001857470 0.001456646 8 1 -0.001306282 0.001857470 0.001456646 9 6 0.020791865 0.012004189 -0.008488243 10 1 -0.002261757 -0.001305826 -0.000676504 11 1 -0.002261757 0.000202538 0.001456646 12 1 -0.000955475 -0.002060008 0.001456646 13 6 -0.020791865 0.012004189 -0.008488243 14 1 0.000955475 -0.002060008 0.001456646 15 1 0.002261757 0.000202538 0.001456646 16 1 0.002261757 -0.001305826 -0.000676504 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025464730 RMS 0.007250626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018754365 RMS 0.004383986 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37560 0.41174 0.64821 0.64821 0.64821 RFO step: Lambda=-1.85315159D-03 EMin= 4.60355382D-02 Quartic linear search produced a step of 0.22278. Iteration 1 RMS(Cart)= 0.02471936 RMS(Int)= 0.00015004 Iteration 2 RMS(Cart)= 0.00014416 RMS(Int)= 0.00009189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009189 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R2 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R3 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R4 3.34379 0.01875 0.06440 0.00869 0.07309 3.41687 R5 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R6 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R7 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R8 3.34379 0.01875 0.06440 0.00869 0.07309 3.41687 R9 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R10 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R11 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R12 3.34379 0.01875 0.06440 0.00869 0.07309 3.41687 R13 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R14 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R15 2.06651 0.00058 0.00661 -0.00166 0.00495 2.07146 R16 3.34379 0.01875 0.06440 0.00869 0.07309 3.41687 A1 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A2 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A3 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A4 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A5 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A6 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A7 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A8 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A9 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A10 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A11 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A12 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A13 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A14 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A15 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A16 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A17 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A18 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A19 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A20 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A21 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A22 1.87221 0.00272 -0.00574 0.02182 0.01592 1.88813 A23 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 A24 1.94765 -0.00253 0.00546 -0.02030 -0.01501 1.93263 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.018754 0.000450 NO RMS Force 0.004384 0.000300 NO Maximum Displacement 0.073090 0.001800 NO RMS Displacement 0.024610 0.001200 NO Predicted change in Energy=-1.927612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.808132 2 1 0 0.887840 -0.512595 2.196166 3 1 0 0.000000 1.025189 2.196166 4 1 0 -0.887840 -0.512595 2.196166 5 6 0 0.000000 -1.704723 -0.602711 6 1 0 0.000000 -1.728835 -1.698613 7 1 0 0.887840 -2.241430 -0.248776 8 1 0 -0.887840 -2.241430 -0.248776 9 6 0 1.476334 0.852362 -0.602711 10 1 0 1.497215 0.864418 -1.698613 11 1 0 1.497215 1.889607 -0.248776 12 1 0 2.385055 0.351823 -0.248776 13 6 0 -1.476334 0.852362 -0.602711 14 1 0 -2.385055 0.351823 -0.248776 15 1 0 -1.497215 1.889607 -0.248776 16 1 0 -1.497215 0.864418 -1.698613 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096167 0.000000 3 H 1.096167 1.775680 0.000000 4 H 1.096167 1.775680 1.775680 0.000000 5 C 2.952668 3.169091 3.909748 3.169091 0.000000 6 H 3.909748 4.175740 4.770110 4.175740 1.096167 7 H 3.169091 2.994430 4.175740 3.481329 1.096167 8 H 3.169091 3.481329 4.175740 2.994430 1.096167 9 C 2.952668 3.169091 3.169091 3.909748 2.952668 10 H 3.909748 4.175740 4.175740 4.770110 3.169091 11 H 3.169091 3.481329 2.994430 4.175740 3.909748 12 H 3.169091 2.994430 3.481329 4.175740 3.169091 13 C 2.952668 3.909748 3.169091 3.169091 2.952668 14 H 3.169091 4.175740 3.481329 2.994430 3.169091 15 H 3.169091 4.175740 2.994430 3.481329 3.909748 16 H 3.909748 4.770110 4.175740 4.175740 3.169091 17 P 1.808132 2.423666 2.423666 2.423666 1.808132 6 7 8 9 10 6 H 0.000000 7 H 1.775680 0.000000 8 H 1.775680 1.775680 0.000000 9 C 3.169091 3.169091 3.909748 0.000000 10 H 2.994430 3.481329 4.175740 1.096167 0.000000 11 H 4.175740 4.175740 4.770110 1.096167 1.775680 12 H 3.481329 2.994430 4.175740 1.096167 1.775680 13 C 3.169091 3.909748 3.169091 2.952668 3.169091 14 H 3.481329 4.175740 2.994430 3.909748 4.175740 15 H 4.175740 4.770110 4.175740 3.169091 3.481329 16 H 2.994430 4.175740 3.481329 3.169091 2.994430 17 P 2.423666 2.423666 2.423666 1.808132 2.423666 11 12 13 14 15 11 H 0.000000 12 H 1.775680 0.000000 13 C 3.169091 3.909748 0.000000 14 H 4.175740 4.770110 1.096167 0.000000 15 H 2.994430 4.175740 1.096167 1.775680 0.000000 16 H 3.481329 4.175740 1.096167 1.775680 1.775680 17 P 2.423666 2.423666 1.808132 2.423666 2.423666 16 17 16 H 0.000000 17 P 2.423666 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 1.043926 1.043926 1.043926 2 1 0 1.686489 0.430893 1.686489 3 1 0 1.686489 1.686489 0.430893 4 1 0 0.430893 1.686489 1.686489 5 6 0 -1.043926 -1.043926 1.043926 6 1 0 -1.686489 -1.686489 0.430893 7 1 0 -0.430893 -1.686489 1.686489 8 1 0 -1.686489 -0.430893 1.686489 9 6 0 1.043926 -1.043926 -1.043926 10 1 0 0.430893 -1.686489 -1.686489 11 1 0 1.686489 -0.430893 -1.686489 12 1 0 1.686489 -1.686489 -0.430893 13 6 0 -1.043926 1.043926 -1.043926 14 1 0 -1.686489 1.686489 -0.430893 15 1 0 -0.430893 1.686489 -1.686489 16 1 0 -1.686489 0.430893 -1.686489 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3253008 3.3253008 3.3253008 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 263.1480849642 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= 3.32D-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: "chk.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=59284081. 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) = -500.826744504 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.008437043 2 1 -0.000776025 0.000448038 -0.002142144 3 1 0.000000000 -0.000896076 -0.002142144 4 1 0.000776025 0.000448038 -0.002142144 5 6 0.000000000 -0.007954521 -0.002812348 6 1 0.000000000 0.001720941 0.001558877 7 1 -0.000776025 0.002168979 0.000291634 8 1 0.000776025 0.002168979 0.000291634 9 6 0.006888817 0.003977260 -0.002812348 10 1 -0.001490378 -0.000860470 0.001558877 11 1 -0.001490378 -0.001756547 0.000291634 12 1 -0.002266403 -0.000412432 0.000291634 13 6 -0.006888817 0.003977260 -0.002812348 14 1 0.002266403 -0.000412432 0.000291634 15 1 0.001490378 -0.001756547 0.000291634 16 1 0.001490378 -0.000860470 0.001558877 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437043 RMS 0.002617571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010611 RMS 0.001193001 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.72D-03 DEPred=-1.93D-03 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9667D-01 Trust test= 1.93D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08399 0.08399 0.08399 Eigenvalues --- 0.08399 0.08399 0.08399 0.08399 0.08399 Eigenvalues --- 0.13929 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.27965 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38381 0.64821 0.64821 0.64821 RFO step: Lambda=-4.89663373D-04 EMin= 4.60355382D-02 Quartic linear search produced a step of 0.23816. Iteration 1 RMS(Cart)= 0.00558484 RMS(Int)= 0.00009180 Iteration 2 RMS(Cart)= 0.00007838 RMS(Int)= 0.00005790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005790 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R2 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R3 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R4 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R5 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R6 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R7 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R8 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R9 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R10 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R11 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R12 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 R13 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R14 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R15 2.07146 -0.00160 0.00118 -0.00525 -0.00407 2.06738 R16 3.41687 0.00201 0.01741 -0.00102 0.01638 3.43326 A1 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A2 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A3 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A4 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A5 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A6 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A7 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A8 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A9 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A10 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A11 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A12 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A13 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A14 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A15 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A16 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A17 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A18 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A19 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A20 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A21 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A22 1.88813 0.00174 0.00379 0.00951 0.01320 1.90133 A23 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 A24 1.93263 -0.00167 -0.00358 -0.00910 -0.01278 1.91985 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.016383 0.001800 NO RMS Displacement 0.005611 0.001200 NO Predicted change in Energy=-3.460740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816802 2 1 0 0.890308 -0.514020 2.190963 3 1 0 0.000000 1.028040 2.190963 4 1 0 -0.890308 -0.514020 2.190963 5 6 0 0.000000 -1.712897 -0.605601 6 1 0 0.000000 -1.722980 -1.699566 7 1 0 0.890308 -2.237000 -0.245699 8 1 0 -0.890308 -2.237000 -0.245699 9 6 0 1.483412 0.856449 -0.605601 10 1 0 1.492144 0.861490 -1.699566 11 1 0 1.492144 1.889530 -0.245699 12 1 0 2.382453 0.347470 -0.245699 13 6 0 -1.483412 0.856449 -0.605601 14 1 0 -2.382453 0.347470 -0.245698 15 1 0 -1.492144 1.889530 -0.245698 16 1 0 -1.492144 0.861490 -1.699566 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094012 0.000000 3 H 1.094012 1.780617 0.000000 4 H 1.094012 1.780617 1.780617 0.000000 5 C 2.966825 3.170288 3.915802 3.170288 0.000000 6 H 3.915802 4.170186 4.764905 4.170186 1.094012 7 H 3.170288 2.984289 4.170186 3.475137 1.094012 8 H 3.170288 3.475137 4.170186 2.984289 1.094012 9 C 2.966825 3.170288 3.170288 3.915802 2.966825 10 H 3.915802 4.170186 4.170186 4.764905 3.170288 11 H 3.170288 3.475137 2.984289 4.170186 3.915802 12 H 3.170288 2.984289 3.475137 4.170186 3.170288 13 C 2.966825 3.915802 3.170288 3.170288 2.966825 14 H 3.170288 4.170186 3.475137 2.984289 3.170288 15 H 3.170288 4.170186 2.984289 3.475137 3.915802 16 H 3.915802 4.764905 4.170186 4.170186 3.170288 17 P 1.816802 2.420162 2.420162 2.420162 1.816802 6 7 8 9 10 6 H 0.000000 7 H 1.780617 0.000000 8 H 1.780617 1.780617 0.000000 9 C 3.170288 3.170288 3.915802 0.000000 10 H 2.984289 3.475137 4.170186 1.094012 0.000000 11 H 4.170186 4.170186 4.764905 1.094012 1.780617 12 H 3.475137 2.984289 4.170186 1.094012 1.780617 13 C 3.170288 3.915802 3.170288 2.966825 3.170288 14 H 3.475137 4.170186 2.984289 3.915802 4.170186 15 H 4.170186 4.764905 4.170186 3.170288 3.475137 16 H 2.984289 4.170186 3.475137 3.170288 2.984289 17 P 2.420162 2.420162 2.420162 1.816802 2.420162 11 12 13 14 15 11 H 0.000000 12 H 1.780617 0.000000 13 C 3.170288 3.915802 0.000000 14 H 4.170186 4.764905 1.094012 0.000000 15 H 2.984289 4.170186 1.094012 1.780617 0.000000 16 H 3.475137 4.170186 1.094012 1.780617 1.780617 17 P 2.420162 2.420162 1.816802 2.420162 2.420162 16 17 16 H 0.000000 17 P 2.420162 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 1.048931 1.048931 1.048931 2 1 0 1.684648 0.425562 1.684648 3 1 0 1.684648 1.684648 0.425562 4 1 0 0.425562 1.684648 1.684648 5 6 0 -1.048931 -1.048931 1.048931 6 1 0 -1.684648 -1.684648 0.425562 7 1 0 -0.425562 -1.684648 1.684648 8 1 0 -1.684648 -0.425562 1.684648 9 6 0 1.048931 -1.048931 -1.048931 10 1 0 0.425562 -1.684648 -1.684648 11 1 0 1.684648 -0.425562 -1.684648 12 1 0 1.684648 -1.684648 -0.425562 13 6 0 -1.048931 1.048931 -1.048931 14 1 0 -1.684648 1.684648 -0.425562 15 1 0 -0.425562 1.684648 -1.684648 16 1 0 -1.684648 0.425562 -1.684648 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3063996 3.3063996 3.3063996 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 262.5671625502 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: "chk.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=59284081. 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) = -500.827161572 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000938920 2 1 -0.000283523 0.000163692 -0.000424705 3 1 0.000000000 -0.000327385 -0.000424705 4 1 0.000283523 0.000163692 -0.000424705 5 6 0.000000000 -0.000885222 -0.000312973 6 1 0.000000000 0.000291288 0.000450230 7 1 -0.000283523 0.000454980 -0.000012762 8 1 0.000283523 0.000454980 -0.000012762 9 6 0.000766625 0.000442611 -0.000312973 10 1 -0.000252263 -0.000145644 0.000450230 11 1 -0.000252263 -0.000473029 -0.000012762 12 1 -0.000535786 0.000018048 -0.000012762 13 6 -0.000766625 0.000442611 -0.000312973 14 1 0.000535786 0.000018048 -0.000012762 15 1 0.000252263 -0.000473029 -0.000012762 16 1 0.000252263 -0.000145644 0.000450230 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938920 RMS 0.000369869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452895 RMS 0.000246549 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.17D-04 DEPred=-3.46D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 8.4853D-01 2.1887D-01 Trust test= 1.21D+00 RLast= 7.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08497 0.08497 0.08497 Eigenvalues --- 0.08497 0.08497 0.08497 0.08497 0.08497 Eigenvalues --- 0.11690 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.28933 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37569 0.64821 0.64821 0.64821 RFO step: Lambda=-9.23051171D-06 EMin= 4.60355382D-02 Quartic linear search produced a step of 0.14101. Iteration 1 RMS(Cart)= 0.00172766 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 ClnCor: largest displacement from symmetrization is 6.15D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R2 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R3 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R4 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R5 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R6 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R7 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R8 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R9 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R10 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R11 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R12 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 R13 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R14 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R15 2.06738 -0.00045 -0.00057 -0.00073 -0.00131 2.06608 R16 3.43326 -0.00034 0.00231 -0.00223 0.00008 3.43334 A1 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A2 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A3 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A4 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A5 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A6 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A7 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A8 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A9 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A10 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A11 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A12 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A13 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A14 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A15 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A16 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A17 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A18 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A19 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A20 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A21 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A22 1.90133 0.00030 0.00186 0.00032 0.00217 1.90350 A23 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 A24 1.91985 -0.00029 -0.00180 -0.00032 -0.00213 1.91772 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.004511 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-1.109743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816845 2 1 0 0.890435 -0.514093 2.188576 3 1 0 0.000000 1.028185 2.188576 4 1 0 -0.890435 -0.514093 2.188576 5 6 0 0.000000 -1.712937 -0.605615 6 1 0 0.000000 -1.720681 -1.698908 7 1 0 0.890435 -2.234773 -0.244834 8 1 0 -0.890435 -2.234773 -0.244834 9 6 0 1.483447 0.856469 -0.605615 10 1 0 1.490153 0.860340 -1.698908 11 1 0 1.490153 1.888526 -0.244834 12 1 0 2.380588 0.346248 -0.244834 13 6 0 -1.483447 0.856469 -0.605615 14 1 0 -2.380588 0.346248 -0.244834 15 1 0 -1.490153 1.888526 -0.244834 16 1 0 -1.490153 0.860340 -1.698908 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093320 0.000000 3 H 1.093320 1.780869 0.000000 4 H 1.093320 1.780869 1.780869 0.000000 5 C 2.966895 3.168218 3.914238 3.168218 0.000000 6 H 3.914238 4.166684 4.761176 4.166684 1.093320 7 H 3.168218 2.980306 4.166684 3.471847 1.093320 8 H 3.168218 3.471847 4.166684 2.980306 1.093320 9 C 2.966895 3.168218 3.168218 3.914238 2.966895 10 H 3.914238 4.166684 4.166684 4.761176 3.168218 11 H 3.168218 3.471847 2.980306 4.166684 3.914238 12 H 3.168218 2.980306 3.471847 4.166684 3.168218 13 C 2.966895 3.914238 3.168218 3.168218 2.966895 14 H 3.168218 4.166684 3.471847 2.980306 3.168218 15 H 3.168218 4.166684 2.980306 3.471847 3.914238 16 H 3.914238 4.761176 4.166684 4.166684 3.168218 17 P 1.816845 2.418063 2.418063 2.418063 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 1.780869 1.780869 0.000000 9 C 3.168218 3.168218 3.914238 0.000000 10 H 2.980306 3.471847 4.166684 1.093320 0.000000 11 H 4.166684 4.166684 4.761176 1.093320 1.780869 12 H 3.471847 2.980306 4.166684 1.093320 1.780869 13 C 3.168218 3.914238 3.168218 2.966895 3.168218 14 H 3.471847 4.166684 2.980306 3.914238 4.166684 15 H 4.166684 4.761176 4.166684 3.168218 3.471847 16 H 2.980306 4.166684 3.471847 3.168218 2.980306 17 P 2.418063 2.418063 2.418063 1.816845 2.418063 11 12 13 14 15 11 H 0.000000 12 H 1.780869 0.000000 13 C 3.168218 3.914238 0.000000 14 H 4.166684 4.761176 1.093320 0.000000 15 H 2.980306 4.166684 1.093320 1.780869 0.000000 16 H 3.471847 4.166684 1.093320 1.780869 1.780869 17 P 2.418063 2.418063 1.816845 2.418063 2.418063 16 17 16 H 0.000000 17 P 2.418063 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 1.048956 1.048956 1.048956 2 1 0 1.683330 0.424065 1.683330 3 1 0 1.683330 1.683330 0.424065 4 1 0 0.424065 1.683330 1.683330 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -1.683330 0.424065 7 1 0 -0.424065 -1.683330 1.683330 8 1 0 -1.683330 -0.424065 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -1.683330 1.683330 -0.424065 15 1 0 -0.424065 1.683330 -1.683330 16 1 0 -1.683330 0.424065 -1.683330 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080638 3.3080638 3.3080638 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 262.6467109163 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: "chk.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=59284081. 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) = -500.827173408 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000050439 2 1 -0.000021611 0.000012477 -0.000029070 3 1 0.000000000 -0.000024954 -0.000029070 4 1 0.000021611 0.000012477 -0.000029070 5 6 0.000000000 0.000047554 0.000016813 6 1 0.000000000 0.000019089 0.000033217 7 1 -0.000021611 0.000031566 -0.000002074 8 1 0.000021611 0.000031566 -0.000002074 9 6 -0.000041183 -0.000023777 0.000016813 10 1 -0.000016532 -0.000009545 0.000033217 11 1 -0.000016532 -0.000034499 -0.000002074 12 1 -0.000038143 0.000002932 -0.000002074 13 6 0.000041183 -0.000023777 0.000016813 14 1 0.000038143 0.000002932 -0.000002074 15 1 0.000016532 -0.000034499 -0.000002074 16 1 0.000016532 -0.000009545 0.000033217 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050439 RMS 0.000023343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137648 RMS 0.000034589 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.18D-05 DEPred=-1.11D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4428D-02 Trust test= 1.07D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08513 0.08513 0.08513 Eigenvalues --- 0.08513 0.08513 0.08513 0.08513 0.08513 Eigenvalues --- 0.12066 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26225 Eigenvalues --- 0.36488 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.89255004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07136 -0.07136 Iteration 1 RMS(Cart)= 0.00029807 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R2 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R3 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R4 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R5 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R6 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R7 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R8 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R9 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R10 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R11 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R12 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 R13 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R14 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R15 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R16 3.43334 -0.00014 0.00001 -0.00053 -0.00052 3.43282 A1 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A2 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A3 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A4 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A5 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A6 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A7 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A8 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A9 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A10 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A11 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A12 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A13 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A14 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A15 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A16 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A17 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A18 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A19 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A20 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A21 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A22 1.90350 0.00002 0.00015 -0.00007 0.00009 1.90358 A23 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 A24 1.91772 -0.00002 -0.00015 0.00007 -0.00008 1.91763 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.829342D-07 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) 1.8168 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8168 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8168 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8168 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0624 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.877 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0624 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.877 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.877 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0624 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0624 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.877 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0624 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.877 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.877 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0624 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0624 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.877 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0624 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.877 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.877 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0624 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0624 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.877 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0624 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.877 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.877 -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) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 180.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -60.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816845 2 1 0 0.890435 -0.514093 2.188576 3 1 0 0.000000 1.028185 2.188576 4 1 0 -0.890435 -0.514093 2.188576 5 6 0 0.000000 -1.712937 -0.605615 6 1 0 0.000000 -1.720681 -1.698908 7 1 0 0.890435 -2.234773 -0.244834 8 1 0 -0.890435 -2.234773 -0.244834 9 6 0 1.483447 0.856469 -0.605615 10 1 0 1.490153 0.860340 -1.698908 11 1 0 1.490153 1.888526 -0.244834 12 1 0 2.380588 0.346248 -0.244834 13 6 0 -1.483447 0.856469 -0.605615 14 1 0 -2.380588 0.346248 -0.244834 15 1 0 -1.490153 1.888526 -0.244834 16 1 0 -1.490153 0.860340 -1.698908 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093320 0.000000 3 H 1.093320 1.780869 0.000000 4 H 1.093320 1.780869 1.780869 0.000000 5 C 2.966895 3.168218 3.914238 3.168218 0.000000 6 H 3.914238 4.166684 4.761176 4.166684 1.093320 7 H 3.168218 2.980306 4.166684 3.471847 1.093320 8 H 3.168218 3.471847 4.166684 2.980306 1.093320 9 C 2.966895 3.168218 3.168218 3.914238 2.966895 10 H 3.914238 4.166684 4.166684 4.761176 3.168218 11 H 3.168218 3.471847 2.980306 4.166684 3.914238 12 H 3.168218 2.980306 3.471847 4.166684 3.168218 13 C 2.966895 3.914238 3.168218 3.168218 2.966895 14 H 3.168218 4.166684 3.471847 2.980306 3.168218 15 H 3.168218 4.166684 2.980306 3.471847 3.914238 16 H 3.914238 4.761176 4.166684 4.166684 3.168218 17 P 1.816845 2.418063 2.418063 2.418063 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 1.780869 1.780869 0.000000 9 C 3.168218 3.168218 3.914238 0.000000 10 H 2.980306 3.471847 4.166684 1.093320 0.000000 11 H 4.166684 4.166684 4.761176 1.093320 1.780869 12 H 3.471847 2.980306 4.166684 1.093320 1.780869 13 C 3.168218 3.914238 3.168218 2.966895 3.168218 14 H 3.471847 4.166684 2.980306 3.914238 4.166684 15 H 4.166684 4.761176 4.166684 3.168218 3.471847 16 H 2.980306 4.166684 3.471847 3.168218 2.980306 17 P 2.418063 2.418063 2.418063 1.816845 2.418063 11 12 13 14 15 11 H 0.000000 12 H 1.780869 0.000000 13 C 3.168218 3.914238 0.000000 14 H 4.166684 4.761176 1.093320 0.000000 15 H 2.980306 4.166684 1.093320 1.780869 0.000000 16 H 3.471847 4.166684 1.093320 1.780869 1.780869 17 P 2.418063 2.418063 1.816845 2.418063 2.418063 16 17 16 H 0.000000 17 P 2.418063 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 1.048956 1.048956 1.048956 2 1 0 1.683330 0.424065 1.683330 3 1 0 1.683330 1.683330 0.424065 4 1 0 0.424065 1.683330 1.683330 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -1.683330 0.424065 7 1 0 -0.424065 -1.683330 1.683330 8 1 0 -1.683330 -0.424065 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -1.683330 1.683330 -0.424065 15 1 0 -0.424065 1.683330 -1.683330 16 1 0 -1.683330 0.424065 -1.683330 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080638 3.3080638 3.3080638 ********************************************************************** 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 -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 Alpha occ. eigenvalues -- -6.80817 -4.96971 -4.96971 -4.96971 -0.99267 Alpha occ. eigenvalues -- -0.89083 -0.89083 -0.89083 -0.73286 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60234 -0.60234 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53916 -0.53916 -0.53916 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10167 -0.05127 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03836 -0.03836 -0.03836 Alpha virt. eigenvalues -- 0.00625 0.00625 0.00625 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19732 0.19732 0.19732 0.24749 Alpha virt. eigenvalues -- 0.24749 0.29692 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46710 0.46710 0.46710 0.47363 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57674 0.57674 0.57674 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69744 0.69744 0.69744 Alpha virt. eigenvalues -- 0.71090 0.71588 0.71588 0.71588 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81613 0.81613 1.09579 Alpha virt. eigenvalues -- 1.09579 1.09579 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23822 1.30738 1.30738 1.50595 1.50595 Alpha virt. eigenvalues -- 1.50595 1.75100 1.85204 1.85204 1.85204 Alpha virt. eigenvalues -- 1.85302 1.87362 1.87362 1.87947 1.87947 Alpha virt. eigenvalues -- 1.87947 1.93232 1.93232 1.93232 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14727 2.14727 2.14727 Alpha virt. eigenvalues -- 2.19163 2.19163 2.19163 2.19470 2.19470 Alpha virt. eigenvalues -- 2.41846 2.47393 2.47393 2.47393 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67372 Alpha virt. eigenvalues -- 2.67372 2.67372 2.95825 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22435 3.22435 3.22435 3.24305 Alpha virt. eigenvalues -- 3.24305 3.25123 3.25123 3.25123 3.34988 Alpha virt. eigenvalues -- 4.26254 4.27344 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135309 0.377534 0.377534 0.377534 -0.032221 0.001668 2 H 0.377534 0.484087 -0.016333 -0.016333 -0.001794 0.000006 3 H 0.377534 -0.016333 0.484087 -0.016333 0.001668 -0.000029 4 H 0.377534 -0.016333 -0.016333 0.484087 -0.001794 0.000006 5 C -0.032221 -0.001794 0.001668 -0.001794 5.135309 0.377534 6 H 0.001668 0.000006 -0.000029 0.000006 0.377534 0.484087 7 H -0.001794 0.000788 0.000006 -0.000137 0.377534 -0.016333 8 H -0.001794 -0.000137 0.000006 0.000788 0.377534 -0.016333 9 C -0.032221 -0.001794 -0.001794 0.001668 -0.032221 -0.001794 10 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 0.000788 11 H -0.001794 -0.000137 0.000788 0.000006 0.001668 0.000006 12 H -0.001794 0.000788 -0.000137 0.000006 -0.001794 -0.000137 13 C -0.032221 0.001668 -0.001794 -0.001794 -0.032221 -0.001794 14 H -0.001794 0.000006 -0.000137 0.000788 -0.001794 -0.000137 15 H -0.001794 0.000006 0.000788 -0.000137 0.001668 0.000006 16 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 0.000788 17 P 0.344997 -0.021519 -0.021519 -0.021519 0.344997 -0.021519 7 8 9 10 11 12 1 C -0.001794 -0.001794 -0.032221 0.001668 -0.001794 -0.001794 2 H 0.000788 -0.000137 -0.001794 0.000006 -0.000137 0.000788 3 H 0.000006 0.000006 -0.001794 0.000006 0.000788 -0.000137 4 H -0.000137 0.000788 0.001668 -0.000029 0.000006 0.000006 5 C 0.377534 0.377534 -0.032221 -0.001794 0.001668 -0.001794 6 H -0.016333 -0.016333 -0.001794 0.000788 0.000006 -0.000137 7 H 0.484087 -0.016333 -0.001794 -0.000137 0.000006 0.000788 8 H -0.016333 0.484087 0.001668 0.000006 -0.000029 0.000006 9 C -0.001794 0.001668 5.135309 0.377534 0.377534 0.377534 10 H -0.000137 0.000006 0.377534 0.484087 -0.016333 -0.016333 11 H 0.000006 -0.000029 0.377534 -0.016333 0.484087 -0.016333 12 H 0.000788 0.000006 0.377534 -0.016333 -0.016333 0.484087 13 C 0.001668 -0.001794 -0.032221 -0.001794 -0.001794 0.001668 14 H 0.000006 0.000788 0.001668 0.000006 0.000006 -0.000029 15 H -0.000029 0.000006 -0.001794 -0.000137 0.000788 0.000006 16 H 0.000006 -0.000137 -0.001794 0.000788 -0.000137 0.000006 17 P -0.021519 -0.021519 0.344997 -0.021519 -0.021519 -0.021519 13 14 15 16 17 1 C -0.032221 -0.001794 -0.001794 0.001668 0.344997 2 H 0.001668 0.000006 0.000006 -0.000029 -0.021519 3 H -0.001794 -0.000137 0.000788 0.000006 -0.021519 4 H -0.001794 0.000788 -0.000137 0.000006 -0.021519 5 C -0.032221 -0.001794 0.001668 -0.001794 0.344997 6 H -0.001794 -0.000137 0.000006 0.000788 -0.021519 7 H 0.001668 0.000006 -0.000029 0.000006 -0.021519 8 H -0.001794 0.000788 0.000006 -0.000137 -0.021519 9 C -0.032221 0.001668 -0.001794 -0.001794 0.344997 10 H -0.001794 0.000006 -0.000137 0.000788 -0.021519 11 H -0.001794 0.000006 0.000788 -0.000137 -0.021519 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021519 13 C 5.135309 0.377534 0.377534 0.377534 0.344997 14 H 0.377534 0.484087 -0.016333 -0.016333 -0.021519 15 H 0.377534 -0.016333 0.484087 -0.016333 -0.021519 16 H 0.377534 -0.016333 -0.016333 0.484087 -0.021519 17 P 0.344997 -0.021519 -0.021519 -0.021519 13.154600 Mulliken charges: 1 1 C -0.510480 2 H 0.193190 3 H 0.193190 4 H 0.193190 5 C -0.510480 6 H 0.193190 7 H 0.193190 8 H 0.193190 9 C -0.510480 10 H 0.193190 11 H 0.193190 12 H 0.193190 13 C -0.510480 14 H 0.193190 15 H 0.193190 16 H 0.193190 17 P 0.723636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069091 5 C 0.069091 9 C 0.069091 13 C 0.069091 17 P 0.723636 Electronic spatial extent (au): = 603.2150 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= -31.2702 YY= -31.2702 ZZ= -31.2702 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= 1.9562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9462 YYYY= -246.9462 ZZZZ= -246.9462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4486 XXZZ= -74.4486 YYZZ= -74.4486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626467109163D+02 E-N=-1.693509748920D+03 KE= 4.978521400700D+02 Symmetry A KE= 2.853341043765D+02 Symmetry B1 KE= 7.083934523118D+01 Symmetry B2 KE= 7.083934523118D+01 Symmetry B3 KE= 7.083934523118D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\PMe4 Optimisati on\\1,1\C,0.0000000032,-0.0000000022,1.8168445805\H,0.8904347518,-0.51 40927417,2.1885759889\H,0.0000000019,1.0281854792,2.1885759918\H,-0.89 04347422,-0.5140927451,2.188575992\C,0.0000000022,-1.7129374966,-0.605 6148601\H,0.0000000003,-1.7206807364,-1.6989078989\H,0.8904347509,-2.2 347734769,-0.244834048\H,-0.8904347431,-2.2347734803,-0.2448340448\C,1 .4834473844,0.8564687511,-0.6056148605\H,1.4901532257,0.8603403725,-1. 6989078992\H,1.4901532263,1.8885258529,-0.2448340454\H,2.3805879763,0. 346247632,-0.2448340483\C,-1.4834473898,0.8564687454,-0.6056148552\H,- 2.3805879785,0.3462476229,-0.2448340399\H,-1.4901532344,1.8885258472,- 0.2448340401\H,-1.490153235,0.8603403667,-1.698907894\P,0.,-0.00000000 06,0.0000000012\\Version=ES64L-G09RevD.01\State=1-A1\HF=-500.8271734\R MSD=1.117e-09\RMSF=2.334e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0. ,0.\PG=TD [O(P1),4C3(C1),6SGD(H2)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 11:41:06 2014.