Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69621/Gau-15851.inp -scrdir=/home/scan-user-1/run/69621/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3657326.cx1b/rwf --------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- [P(CH3)4]+ Optimisation freq ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.04855 1.04855 1.04855 H 1.68283 1.68283 0.42358 H 0.42358 1.68283 1.68283 H 1.68283 0.42358 1.68283 C -1.04855 -1.04855 1.04855 H -1.68283 -0.42358 1.68283 H -1.68283 -1.68283 0.42358 H -0.42358 -1.68283 1.68283 C -1.04855 1.04855 -1.04855 H -0.42358 1.68283 -1.68283 H -1.68283 0.42358 -1.68283 H -1.68283 1.68283 -0.42358 C 1.04855 -1.04855 -1.04855 H 1.68283 -0.42358 -1.68283 H 1.68283 -1.68283 -0.42358 H 0.42358 -1.68283 -1.68283 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8161 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8161 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8161 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8161 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.07 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.07 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.8696 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.07 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.8696 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.8696 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.07 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.07 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.8696 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.07 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.8696 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.8696 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.07 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.07 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.8696 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.07 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.8696 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.8696 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.07 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.07 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.8696 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.07 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.8696 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.8696 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 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) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 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 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093255 0.000000 3 H 1.093255 1.780847 0.000000 4 H 1.093255 1.780847 1.780847 0.000000 5 C 2.965736 3.912974 3.166992 3.166992 0.000000 6 H 3.166992 4.165361 2.978901 3.470629 1.093255 7 H 3.912974 4.759748 4.165361 4.165361 1.093255 8 H 3.166992 4.165361 3.470629 2.978901 1.093255 9 C 2.965736 3.166992 3.166992 3.912974 2.965736 10 H 3.166992 2.978901 3.470629 4.165361 3.912974 11 H 3.912974 4.165361 4.165361 4.759748 3.166992 12 H 3.166992 3.470629 2.978901 4.165361 3.166992 13 C 2.965736 3.166992 3.912974 3.166992 2.965736 14 H 3.166992 2.978901 4.165361 3.470629 3.912974 15 H 3.166992 3.470629 4.165361 2.978901 3.166992 16 H 3.912974 4.165361 4.759748 4.165361 3.166992 17 P 1.816135 2.417275 2.417275 2.417275 1.816135 6 7 8 9 10 6 H 0.000000 7 H 1.780847 0.000000 8 H 1.780847 1.780847 0.000000 9 C 3.166992 3.166992 3.912974 0.000000 10 H 4.165361 4.165361 4.759748 1.093255 0.000000 11 H 3.470629 2.978901 4.165361 1.093255 1.780847 12 H 2.978901 3.470629 4.165361 1.093255 1.780847 13 C 3.912974 3.166992 3.166992 2.965736 3.166992 14 H 4.759748 4.165361 4.165361 3.166992 2.978901 15 H 4.165361 3.470629 2.978901 3.912974 4.165361 16 H 4.165361 2.978901 3.470629 3.166992 3.470629 17 P 2.417275 2.417275 2.417275 1.816135 2.417275 11 12 13 14 15 11 H 0.000000 12 H 1.780847 0.000000 13 C 3.166992 3.912974 0.000000 14 H 3.470629 4.165361 1.093255 0.000000 15 H 4.165361 4.759748 1.093255 1.780847 0.000000 16 H 2.978901 4.165361 1.093255 1.780847 1.780847 17 P 2.417275 2.417275 1.816135 2.417275 2.417275 16 17 16 H 0.000000 17 P 2.417275 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 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3105178 3.3105178 3.3105178 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7329777985 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (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) (E) (E) (T2) (T2) (T2) (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 of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=49172708. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827028316 A.U. after 10 cycles Convg = 0.3710D-08 -V/T = 2.0060 ********************************************************************** 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 -- -77.34268 -10.37613 -10.37613 -10.37613 -10.37613 Alpha occ. eigenvalues -- -6.80813 -4.96967 -4.96967 -4.96967 -0.99290 Alpha occ. eigenvalues -- -0.89093 -0.89093 -0.89093 -0.73282 -0.63388 Alpha occ. eigenvalues -- -0.63388 -0.63388 -0.60243 -0.60243 -0.57890 Alpha occ. eigenvalues -- -0.57890 -0.57890 -0.53920 -0.53920 -0.53920 Alpha virt. eigenvalues -- -0.10989 -0.10989 -0.10989 -0.10172 -0.05080 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03841 -0.03841 -0.03841 Alpha virt. eigenvalues -- 0.00631 0.00631 0.00631 0.02560 0.02560 Alpha virt. eigenvalues -- 0.02560 0.19740 0.19740 0.19740 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29696 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46699 0.46699 0.46699 0.47377 0.56952 Alpha virt. eigenvalues -- 0.56952 0.57692 0.57692 0.57692 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71086 0.71626 0.71626 0.71626 0.74124 Alpha virt. eigenvalues -- 0.74124 0.81644 0.81644 0.81644 1.09602 Alpha virt. eigenvalues -- 1.09602 1.09602 1.22836 1.22836 1.22836 Alpha virt. eigenvalues -- 1.23810 1.30761 1.30761 1.50627 1.50627 Alpha virt. eigenvalues -- 1.50627 1.75153 1.85198 1.85198 1.85198 Alpha virt. eigenvalues -- 1.85296 1.87367 1.87367 1.87942 1.87942 Alpha virt. eigenvalues -- 1.87942 1.93234 1.93234 1.93234 1.96590 Alpha virt. eigenvalues -- 1.96590 1.96590 2.14744 2.14744 2.14744 Alpha virt. eigenvalues -- 2.19208 2.19208 2.19208 2.19510 2.19510 Alpha virt. eigenvalues -- 2.41844 2.47386 2.47386 2.47386 2.61151 Alpha virt. eigenvalues -- 2.61151 2.65380 2.65380 2.65380 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95859 3.00697 3.00697 Alpha virt. eigenvalues -- 3.00697 3.22442 3.22442 3.22442 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25122 3.25122 3.25122 3.34992 Alpha virt. eigenvalues -- 4.26263 4.27365 4.27365 4.27365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135454 0.377550 0.377550 0.377550 -0.032303 -0.001801 2 H 0.377550 0.484037 -0.016314 -0.016314 0.001673 0.000006 3 H 0.377550 -0.016314 0.484037 -0.016314 -0.001801 0.000789 4 H 0.377550 -0.016314 -0.016314 0.484037 -0.001801 -0.000138 5 C -0.032303 0.001673 -0.001801 -0.001801 5.135454 0.377550 6 H -0.001801 0.000006 0.000789 -0.000138 0.377550 0.484037 7 H 0.001673 -0.000030 0.000006 0.000006 0.377550 -0.016314 8 H -0.001801 0.000006 -0.000138 0.000789 0.377550 -0.016314 9 C -0.032303 -0.001801 -0.001801 0.001673 -0.032303 -0.001801 10 H -0.001801 0.000789 -0.000138 0.000006 0.001673 0.000006 11 H 0.001673 0.000006 0.000006 -0.000030 -0.001801 -0.000138 12 H -0.001801 -0.000138 0.000789 0.000006 -0.001801 0.000789 13 C -0.032303 -0.001801 0.001673 -0.001801 -0.032303 0.001673 14 H -0.001801 0.000789 0.000006 -0.000138 0.001673 -0.000030 15 H -0.001801 -0.000138 0.000006 0.000789 -0.001801 0.000006 16 H 0.001673 0.000006 -0.000030 0.000006 -0.001801 0.000006 17 P 0.345169 -0.021513 -0.021513 -0.021513 0.345169 -0.021513 7 8 9 10 11 12 1 C 0.001673 -0.001801 -0.032303 -0.001801 0.001673 -0.001801 2 H -0.000030 0.000006 -0.001801 0.000789 0.000006 -0.000138 3 H 0.000006 -0.000138 -0.001801 -0.000138 0.000006 0.000789 4 H 0.000006 0.000789 0.001673 0.000006 -0.000030 0.000006 5 C 0.377550 0.377550 -0.032303 0.001673 -0.001801 -0.001801 6 H -0.016314 -0.016314 -0.001801 0.000006 -0.000138 0.000789 7 H 0.484037 -0.016314 -0.001801 0.000006 0.000789 -0.000138 8 H -0.016314 0.484037 0.001673 -0.000030 0.000006 0.000006 9 C -0.001801 0.001673 5.135454 0.377550 0.377550 0.377550 10 H 0.000006 -0.000030 0.377550 0.484037 -0.016314 -0.016314 11 H 0.000789 0.000006 0.377550 -0.016314 0.484037 -0.016314 12 H -0.000138 0.000006 0.377550 -0.016314 -0.016314 0.484037 13 C -0.001801 -0.001801 -0.032303 -0.001801 -0.001801 0.001673 14 H 0.000006 0.000006 -0.001801 0.000789 -0.000138 0.000006 15 H -0.000138 0.000789 0.001673 0.000006 0.000006 -0.000030 16 H 0.000789 -0.000138 -0.001801 -0.000138 0.000789 0.000006 17 P -0.021513 -0.021513 0.345169 -0.021513 -0.021513 -0.021513 13 14 15 16 17 1 C -0.032303 -0.001801 -0.001801 0.001673 0.345169 2 H -0.001801 0.000789 -0.000138 0.000006 -0.021513 3 H 0.001673 0.000006 0.000006 -0.000030 -0.021513 4 H -0.001801 -0.000138 0.000789 0.000006 -0.021513 5 C -0.032303 0.001673 -0.001801 -0.001801 0.345169 6 H 0.001673 -0.000030 0.000006 0.000006 -0.021513 7 H -0.001801 0.000006 -0.000138 0.000789 -0.021513 8 H -0.001801 0.000006 0.000789 -0.000138 -0.021513 9 C -0.032303 -0.001801 0.001673 -0.001801 0.345169 10 H -0.001801 0.000789 0.000006 -0.000138 -0.021513 11 H -0.001801 -0.000138 0.000006 0.000789 -0.021513 12 H 0.001673 0.000006 -0.000030 0.000006 -0.021513 13 C 5.135454 0.377550 0.377550 0.377550 0.345169 14 H 0.377550 0.484037 -0.016314 -0.016314 -0.021513 15 H 0.377550 -0.016314 0.484037 -0.016314 -0.021513 16 H 0.377550 -0.016314 -0.016314 0.484037 -0.021513 17 P 0.345169 -0.021513 -0.021513 -0.021513 13.153419 Mulliken atomic charges: 1 1 C -0.510577 2 H 0.193187 3 H 0.193187 4 H 0.193187 5 C -0.510577 6 H 0.193187 7 H 0.193187 8 H 0.193187 9 C -0.510577 10 H 0.193187 11 H 0.193187 12 H 0.193187 13 C -0.510577 14 H 0.193187 15 H 0.193187 16 H 0.193187 17 P 0.724063 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 5 C 0.068984 9 C 0.068984 13 C 0.068984 17 P 0.724063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 602.8410 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= -31.2749 YY= -31.2749 ZZ= -31.2749 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= 1.9409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8052 YYYY= -246.8052 ZZZZ= -246.8052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4168 XXZZ= -74.4168 YYZZ= -74.4168 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627329777985D+02 E-N=-1.693684818240D+03 KE= 4.978572553173D+02 Symmetry A KE= 2.853345802511D+02 Symmetry B1 KE= 7.084089168874D+01 Symmetry B2 KE= 7.084089168874D+01 Symmetry B3 KE= 7.084089168874D+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 -0.000124910 -0.000124910 -0.000124910 2 1 0.000061137 0.000061137 0.000116812 3 1 0.000116812 0.000061137 0.000061137 4 1 0.000061137 0.000116812 0.000061137 5 6 0.000124910 0.000124910 -0.000124910 6 1 -0.000061137 -0.000116812 0.000061137 7 1 -0.000061137 -0.000061137 0.000116812 8 1 -0.000116812 -0.000061137 0.000061137 9 6 0.000124910 -0.000124910 0.000124910 10 1 -0.000116812 0.000061137 -0.000061137 11 1 -0.000061137 0.000116812 -0.000061137 12 1 -0.000061137 0.000061137 -0.000116812 13 6 -0.000124910 0.000124910 0.000124910 14 1 0.000061137 -0.000116812 -0.000061137 15 1 0.000061137 -0.000061137 -0.000116812 16 1 0.000116812 -0.000061137 -0.000061137 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124910 RMS 0.000092955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197758 RMS 0.000091680 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00951 0.00951 0.00951 0.00951 0.05323 Eigenvalues --- 0.05323 0.05323 0.06115 0.06115 0.06115 Eigenvalues --- 0.06115 0.06115 0.06115 0.06115 0.06115 Eigenvalues --- 0.14693 0.14693 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24886 Eigenvalues --- 0.24886 0.24886 0.24886 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34439 RFO step: Lambda=-3.95786855D-06 EMin= 9.50817833D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00103657 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 7.50D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R2 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R3 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R4 3.43200 0.00020 0.00000 0.00079 0.00079 3.43279 R5 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R6 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R7 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R8 3.43200 0.00020 0.00000 0.00079 0.00079 3.43279 R9 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R10 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R11 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R12 3.43200 0.00020 0.00000 0.00079 0.00079 3.43279 R13 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R14 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R15 2.06595 0.00000 0.00000 0.00001 0.00001 2.06597 R16 3.43200 0.00020 0.00000 0.00079 0.00079 3.43279 A1 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A2 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A3 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A4 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A5 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A6 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A7 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A8 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A9 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A10 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A11 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A12 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A13 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A14 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A15 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A16 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A17 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A18 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A19 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A20 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A21 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A22 1.90363 -0.00015 0.00000 -0.00094 -0.00094 1.90269 A23 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 A24 1.91759 0.00015 0.00000 0.00092 0.00092 1.91851 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000198 0.000015 NO RMS Force 0.000092 0.000010 NO Maximum Displacement 0.002018 0.000060 NO RMS Displacement 0.001037 0.000040 NO Predicted change in Energy=-1.978934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048789 1.048789 1.048789 2 1 0 1.683479 1.683479 0.424644 3 1 0 0.424644 1.683479 1.683479 4 1 0 1.683479 0.424644 1.683479 5 6 0 -1.048789 -1.048789 1.048789 6 1 0 -1.683479 -0.424644 1.683479 7 1 0 -1.683479 -1.683479 0.424644 8 1 0 -0.424644 -1.683479 1.683479 9 6 0 -1.048789 1.048789 -1.048789 10 1 0 -0.424644 1.683479 -1.683479 11 1 0 -1.683479 0.424644 -1.683479 12 1 0 -1.683479 1.683479 -0.424644 13 6 0 1.048789 -1.048789 -1.048789 14 1 0 1.683479 -0.424644 -1.683479 15 1 0 1.683479 -1.683479 -0.424644 16 1 0 0.424644 -1.683479 -1.683479 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093262 0.000000 3 H 1.093262 1.780262 0.000000 4 H 1.093262 1.780262 1.780262 0.000000 5 C 2.966423 3.914095 3.168458 3.168458 0.000000 6 H 3.168458 4.167165 2.981337 3.472420 1.093262 7 H 3.914095 4.761599 4.167165 4.167165 1.093262 8 H 3.168458 4.167165 3.472420 2.981337 1.093262 9 C 2.966423 3.168458 3.168458 3.914095 2.966423 10 H 3.168458 2.981337 3.472420 4.167165 3.914095 11 H 3.914095 4.167165 4.167165 4.761599 3.168458 12 H 3.168458 3.472420 2.981337 4.167165 3.168458 13 C 2.966423 3.168458 3.914095 3.168458 2.966423 14 H 3.168458 2.981337 4.167165 3.472420 3.914095 15 H 3.168458 3.472420 4.167165 2.981337 3.168458 16 H 3.914095 4.167165 4.761599 4.167165 3.168458 17 P 1.816555 2.418373 2.418373 2.418373 1.816555 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780262 1.780262 0.000000 9 C 3.168458 3.168458 3.914095 0.000000 10 H 4.167165 4.167165 4.761599 1.093262 0.000000 11 H 3.472420 2.981337 4.167165 1.093262 1.780262 12 H 2.981337 3.472420 4.167165 1.093262 1.780262 13 C 3.914095 3.168458 3.168458 2.966423 3.168458 14 H 4.761599 4.167165 4.167165 3.168458 2.981337 15 H 4.167165 3.472420 2.981337 3.914095 4.167165 16 H 4.167165 2.981337 3.472420 3.168458 3.472420 17 P 2.418373 2.418373 2.418373 1.816555 2.418373 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168458 3.914095 0.000000 14 H 3.472420 4.167165 1.093262 0.000000 15 H 4.167165 4.761599 1.093262 1.780262 0.000000 16 H 2.981337 4.167165 1.093262 1.780262 1.780262 17 P 2.418373 2.418373 1.816555 2.418373 2.418373 16 17 16 H 0.000000 17 P 2.418373 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 1.048789 1.048789 1.048789 2 1 0 1.683479 1.683479 0.424644 3 1 0 0.424644 1.683479 1.683479 4 1 0 1.683479 0.424644 1.683479 5 6 0 -1.048789 -1.048789 1.048789 6 1 0 -1.683479 -0.424644 1.683479 7 1 0 -1.683479 -1.683479 0.424644 8 1 0 -0.424644 -1.683479 1.683479 9 6 0 -1.048789 1.048789 -1.048789 10 1 0 -0.424644 1.683479 -1.683479 11 1 0 -1.683479 0.424644 -1.683479 12 1 0 -1.683479 1.683479 -0.424644 13 6 0 1.048789 -1.048789 -1.048789 14 1 0 1.683479 -0.424644 -1.683479 15 1 0 1.683479 -1.683479 -0.424644 16 1 0 0.424644 -1.683479 -1.683479 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3085302 3.3085302 3.3085302 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6646583071 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) 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. Keep R1 ints in memory in canonical form, NReq=49172708. SCF Done: E(RB3LYP) = -500.827030324 A.U. after 5 cycles Convg = 0.8770D-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 -0.000062027 -0.000062027 -0.000062027 2 1 0.000012175 0.000012175 0.000001596 3 1 0.000001596 0.000012175 0.000012175 4 1 0.000012175 0.000001596 0.000012175 5 6 0.000062027 0.000062027 -0.000062027 6 1 -0.000012175 -0.000001596 0.000012175 7 1 -0.000012175 -0.000012175 0.000001596 8 1 -0.000001596 -0.000012175 0.000012175 9 6 0.000062027 -0.000062027 0.000062027 10 1 -0.000001596 0.000012175 -0.000012175 11 1 -0.000012175 0.000001596 -0.000012175 12 1 -0.000012175 0.000012175 -0.000001596 13 6 -0.000062027 0.000062027 0.000062027 14 1 0.000012175 -0.000001596 -0.000012175 15 1 0.000012175 -0.000012175 -0.000001596 16 1 0.000001596 -0.000012175 -0.000012175 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062027 RMS 0.000031235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062494 RMS 0.000015945 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.01D-06 DEPred=-1.98D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 4.83D-03 DXNew= 5.0454D-01 1.4491D-02 Trust test= 1.01D+00 RLast= 4.83D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00951 0.00951 0.00951 0.00951 0.05323 Eigenvalues --- 0.05323 0.05323 0.06105 0.06105 0.06105 Eigenvalues --- 0.06105 0.06105 0.06105 0.06105 0.06105 Eigenvalues --- 0.13954 0.14693 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24886 Eigenvalues --- 0.24886 0.24886 0.28023 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.29092374D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01495 -0.01495 Iteration 1 RMS(Cart)= 0.00005590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R2 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R3 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R4 3.43279 -0.00006 0.00001 -0.00025 -0.00024 3.43256 R5 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R6 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R7 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R8 3.43279 -0.00006 0.00001 -0.00025 -0.00024 3.43256 R9 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R10 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R11 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R12 3.43279 -0.00006 0.00001 -0.00025 -0.00024 3.43256 R13 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R14 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R15 2.06597 0.00001 0.00000 0.00004 0.00004 2.06600 R16 3.43279 -0.00006 0.00001 -0.00025 -0.00024 3.43256 A1 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A2 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A3 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A4 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A5 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A6 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A7 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A8 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A9 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A10 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A11 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A12 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A13 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A14 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A15 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A16 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A17 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A18 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A19 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A20 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A21 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A22 1.90269 -0.00001 -0.00001 -0.00008 -0.00009 1.90260 A23 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 A24 1.91851 0.00001 0.00001 0.00008 0.00009 1.91860 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000062 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000137 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-4.552812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048716 1.048716 1.048716 2 1 0 1.683460 1.683460 0.424643 3 1 0 0.424643 1.683460 1.683460 4 1 0 1.683460 0.424643 1.683460 5 6 0 -1.048716 -1.048716 1.048716 6 1 0 -1.683460 -0.424643 1.683460 7 1 0 -1.683460 -1.683460 0.424643 8 1 0 -0.424643 -1.683460 1.683460 9 6 0 -1.048716 1.048716 -1.048716 10 1 0 -0.424643 1.683460 -1.683460 11 1 0 -1.683460 0.424643 -1.683460 12 1 0 -1.683460 1.683460 -0.424643 13 6 0 1.048716 -1.048716 -1.048716 14 1 0 1.683460 -0.424643 -1.683460 15 1 0 1.683460 -1.683460 -0.424643 16 1 0 0.424643 -1.683460 -1.683460 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093282 0.000000 3 H 1.093282 1.780236 0.000000 4 H 1.093282 1.780236 1.780236 0.000000 5 C 2.966218 3.913955 3.168356 3.168356 0.000000 6 H 3.168356 4.167118 2.981308 3.472382 1.093282 7 H 3.913955 4.761544 4.167118 4.167118 1.093282 8 H 3.168356 4.167118 3.472382 2.981308 1.093282 9 C 2.966218 3.168356 3.168356 3.913955 2.966218 10 H 3.168356 2.981308 3.472382 4.167118 3.913955 11 H 3.913955 4.167118 4.167118 4.761544 3.168356 12 H 3.168356 3.472382 2.981308 4.167118 3.168356 13 C 2.966218 3.168356 3.913955 3.168356 2.966218 14 H 3.168356 2.981308 4.167118 3.472382 3.913955 15 H 3.168356 3.472382 4.167118 2.981308 3.168356 16 H 3.913955 4.167118 4.761544 4.167118 3.168356 17 P 1.816430 2.418346 2.418346 2.418346 1.816430 6 7 8 9 10 6 H 0.000000 7 H 1.780236 0.000000 8 H 1.780236 1.780236 0.000000 9 C 3.168356 3.168356 3.913955 0.000000 10 H 4.167118 4.167118 4.761544 1.093282 0.000000 11 H 3.472382 2.981308 4.167118 1.093282 1.780236 12 H 2.981308 3.472382 4.167118 1.093282 1.780236 13 C 3.913955 3.168356 3.168356 2.966218 3.168356 14 H 4.761544 4.167118 4.167118 3.168356 2.981308 15 H 4.167118 3.472382 2.981308 3.913955 4.167118 16 H 4.167118 2.981308 3.472382 3.168356 3.472382 17 P 2.418346 2.418346 2.418346 1.816430 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168356 3.913955 0.000000 14 H 3.472382 4.167118 1.093282 0.000000 15 H 4.167118 4.761544 1.093282 1.780236 0.000000 16 H 2.981308 4.167118 1.093282 1.780236 1.780236 17 P 2.418346 2.418346 1.816430 2.418346 2.418346 16 17 16 H 0.000000 17 P 2.418346 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 1.048716 1.048716 1.048716 2 1 0 1.683460 1.683460 0.424643 3 1 0 0.424643 1.683460 1.683460 4 1 0 1.683460 0.424643 1.683460 5 6 0 -1.048716 -1.048716 1.048716 6 1 0 -1.683460 -0.424643 1.683460 7 1 0 -1.683460 -1.683460 0.424643 8 1 0 -0.424643 -1.683460 1.683460 9 6 0 -1.048716 1.048716 -1.048716 10 1 0 -0.424643 1.683460 -1.683460 11 1 0 -1.683460 0.424643 -1.683460 12 1 0 -1.683460 1.683460 -0.424643 13 6 0 1.048716 -1.048716 -1.048716 14 1 0 1.683460 -0.424643 -1.683460 15 1 0 1.683460 -1.683460 -0.424643 16 1 0 0.424643 -1.683460 -1.683460 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088685 3.3088685 3.3088685 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6755870868 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) 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. Keep R1 ints in memory in canonical form, NReq=49172708. SCF Done: E(RB3LYP) = -500.827030383 A.U. after 5 cycles Convg = 0.1401D-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 -0.000017820 -0.000017820 -0.000017820 2 1 0.000002191 0.000002191 0.000001372 3 1 0.000001372 0.000002191 0.000002191 4 1 0.000002191 0.000001372 0.000002191 5 6 0.000017820 0.000017820 -0.000017820 6 1 -0.000002191 -0.000001372 0.000002191 7 1 -0.000002191 -0.000002191 0.000001372 8 1 -0.000001372 -0.000002191 0.000002191 9 6 0.000017820 -0.000017820 0.000017820 10 1 -0.000001372 0.000002191 -0.000002191 11 1 -0.000002191 0.000001372 -0.000002191 12 1 -0.000002191 0.000002191 -0.000001372 13 6 -0.000017820 0.000017820 0.000017820 14 1 0.000002191 -0.000001372 -0.000002191 15 1 0.000002191 -0.000002191 -0.000001372 16 1 0.000001372 -0.000002191 -0.000002191 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017820 RMS 0.000008799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020899 RMS 0.000004933 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.91D-08 DEPred=-4.55D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.73D-04 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00951 0.00951 0.00951 0.00951 0.05323 Eigenvalues --- 0.05323 0.05323 0.06105 0.06105 0.06105 Eigenvalues --- 0.06105 0.06105 0.06105 0.06105 0.06105 Eigenvalues --- 0.11788 0.14693 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23461 Eigenvalues --- 0.24886 0.24886 0.24886 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.43365 -0.43996 0.00631 Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R2 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R3 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R4 3.43256 -0.00002 -0.00011 -0.00001 -0.00011 3.43244 R5 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R6 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R7 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R8 3.43256 -0.00002 -0.00011 -0.00001 -0.00011 3.43244 R9 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R10 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R11 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R12 3.43256 -0.00002 -0.00011 -0.00001 -0.00011 3.43244 R13 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R14 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R15 2.06600 0.00000 0.00002 -0.00001 0.00001 2.06601 R16 3.43256 -0.00002 -0.00011 -0.00001 -0.00011 3.43244 A1 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A2 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A3 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A4 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A5 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A6 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A7 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A8 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A9 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A10 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A11 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A12 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A13 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A14 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A15 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A16 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A17 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A18 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A19 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A20 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A21 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A22 1.90260 0.00000 -0.00004 0.00000 -0.00004 1.90256 A23 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A24 1.91860 0.00000 0.00003 0.00000 0.00004 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000021 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000066 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-6.112953D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780219 0.000000 4 H 1.093287 1.780219 1.780219 0.000000 5 C 2.966120 3.913879 3.168297 3.168297 0.000000 6 H 3.168297 4.167077 2.981278 3.472348 1.093287 7 H 3.913879 4.761498 4.167077 4.167077 1.093287 8 H 3.168297 4.167077 3.472348 2.981278 1.093287 9 C 2.966120 3.168297 3.168297 3.913879 2.966120 10 H 3.168297 2.981278 3.472348 4.167077 3.913879 11 H 3.913879 4.167077 4.167077 4.761498 3.168297 12 H 3.168297 3.472348 2.981278 4.167077 3.168297 13 C 2.966120 3.168297 3.913879 3.168297 2.966120 14 H 3.168297 2.981278 4.167077 3.472348 3.913879 15 H 3.168297 3.472348 4.167077 2.981278 3.168297 16 H 3.913879 4.167077 4.761498 4.167077 3.168297 17 P 1.816370 2.418322 2.418322 2.418322 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780219 0.000000 8 H 1.780219 1.780219 0.000000 9 C 3.168297 3.168297 3.913879 0.000000 10 H 4.167077 4.167077 4.761498 1.093287 0.000000 11 H 3.472348 2.981278 4.167077 1.093287 1.780219 12 H 2.981278 3.472348 4.167077 1.093287 1.780219 13 C 3.913879 3.168297 3.168297 2.966120 3.168297 14 H 4.761498 4.167077 4.167077 3.168297 2.981278 15 H 4.167077 3.472348 2.981278 3.913879 4.167077 16 H 4.167077 2.981278 3.472348 3.168297 3.472348 17 P 2.418322 2.418322 2.418322 1.816370 2.418322 11 12 13 14 15 11 H 0.000000 12 H 1.780219 0.000000 13 C 3.168297 3.913879 0.000000 14 H 3.472348 4.167077 1.093287 0.000000 15 H 4.167077 4.761498 1.093287 1.780219 0.000000 16 H 2.981278 4.167077 1.093287 1.780219 1.780219 17 P 2.418322 2.418322 1.816370 2.418322 2.418322 16 17 16 H 0.000000 17 P 2.418322 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 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090399 3.3090399 3.3090399 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813341360 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) 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. Keep R1 ints in memory in canonical form, NReq=49172708. SCF Done: E(RB3LYP) = -500.827030389 A.U. after 4 cycles Convg = 0.4149D-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 -0.000000001 -0.000000001 -0.000000001 2 1 0.000000015 0.000000015 -0.000000038 3 1 -0.000000038 0.000000015 0.000000015 4 1 0.000000015 -0.000000038 0.000000015 5 6 0.000000001 0.000000001 -0.000000001 6 1 -0.000000015 0.000000038 0.000000015 7 1 -0.000000015 -0.000000015 -0.000000038 8 1 0.000000038 -0.000000015 0.000000015 9 6 0.000000001 -0.000000001 0.000000001 10 1 0.000000038 0.000000015 -0.000000015 11 1 -0.000000015 -0.000000038 -0.000000015 12 1 -0.000000015 0.000000015 0.000000038 13 6 -0.000000001 0.000000001 0.000000001 14 1 0.000000015 0.000000038 -0.000000015 15 1 0.000000015 -0.000000015 0.000000038 16 1 -0.000000038 -0.000000015 -0.000000015 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000038 RMS 0.000000021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000039 RMS 0.000000019 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.13D-09 DEPred=-6.11D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00951 0.00951 0.00951 0.00951 0.05323 Eigenvalues --- 0.05323 0.05323 0.06104 0.06104 0.06104 Eigenvalues --- 0.06104 0.06104 0.06104 0.06104 0.06104 Eigenvalues --- 0.11764 0.14693 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.23101 Eigenvalues --- 0.24886 0.24886 0.24886 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34439 Eigenvalues --- 0.34439 0.34439 0.34439 0.34439 0.34694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 A1 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A2 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A3 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A8 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A9 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A10 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A14 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A15 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A16 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A20 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A21 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A22 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A23 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A24 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-5.920205D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0087 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0087 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9299 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9299 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0087 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0087 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9299 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0087 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9299 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9299 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0087 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0087 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9299 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0087 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9299 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9299 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0087 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0087 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9299 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0087 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9299 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9299 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -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 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780219 0.000000 4 H 1.093287 1.780219 1.780219 0.000000 5 C 2.966120 3.913879 3.168297 3.168297 0.000000 6 H 3.168297 4.167077 2.981278 3.472348 1.093287 7 H 3.913879 4.761498 4.167077 4.167077 1.093287 8 H 3.168297 4.167077 3.472348 2.981278 1.093287 9 C 2.966120 3.168297 3.168297 3.913879 2.966120 10 H 3.168297 2.981278 3.472348 4.167077 3.913879 11 H 3.913879 4.167077 4.167077 4.761498 3.168297 12 H 3.168297 3.472348 2.981278 4.167077 3.168297 13 C 2.966120 3.168297 3.913879 3.168297 2.966120 14 H 3.168297 2.981278 4.167077 3.472348 3.913879 15 H 3.168297 3.472348 4.167077 2.981278 3.168297 16 H 3.913879 4.167077 4.761498 4.167077 3.168297 17 P 1.816370 2.418322 2.418322 2.418322 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780219 0.000000 8 H 1.780219 1.780219 0.000000 9 C 3.168297 3.168297 3.913879 0.000000 10 H 4.167077 4.167077 4.761498 1.093287 0.000000 11 H 3.472348 2.981278 4.167077 1.093287 1.780219 12 H 2.981278 3.472348 4.167077 1.093287 1.780219 13 C 3.913879 3.168297 3.168297 2.966120 3.168297 14 H 4.761498 4.167077 4.167077 3.168297 2.981278 15 H 4.167077 3.472348 2.981278 3.913879 4.167077 16 H 4.167077 2.981278 3.472348 3.168297 3.472348 17 P 2.418322 2.418322 2.418322 1.816370 2.418322 11 12 13 14 15 11 H 0.000000 12 H 1.780219 0.000000 13 C 3.168297 3.913879 0.000000 14 H 3.472348 4.167077 1.093287 0.000000 15 H 4.167077 4.761498 1.093287 1.780219 0.000000 16 H 2.981278 4.167077 1.093287 1.780219 1.780219 17 P 2.418322 2.418322 1.816370 2.418322 2.418322 16 17 16 H 0.000000 17 P 2.418322 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 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090399 3.3090399 3.3090399 ********************************************************************** 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 -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85331 1.87436 1.87436 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41971 2.47514 2.47514 2.47514 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135714 0.377513 0.377513 0.377513 -0.032268 -0.001795 2 H 0.377513 0.484053 -0.016361 -0.016361 0.001668 0.000006 3 H 0.377513 -0.016361 0.484053 -0.016361 -0.001795 0.000785 4 H 0.377513 -0.016361 -0.016361 0.484053 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001795 -0.001795 5.135714 0.377513 6 H -0.001795 0.000006 0.000785 -0.000137 0.377513 0.484053 7 H 0.001668 -0.000029 0.000006 0.000006 0.377513 -0.016361 8 H -0.001795 0.000006 -0.000137 0.000785 0.377513 -0.016361 9 C -0.032268 -0.001795 -0.001795 0.001668 -0.032268 -0.001795 10 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.000785 13 C -0.032268 -0.001795 0.001668 -0.001795 -0.032268 0.001668 14 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 15 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 16 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 17 P 0.345294 -0.021435 -0.021435 -0.021435 0.345294 -0.021435 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032268 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377513 0.377513 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016361 -0.016361 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484053 -0.016361 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016361 0.484053 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135714 0.377513 0.377513 0.377513 10 H 0.000006 -0.000029 0.377513 0.484053 -0.016361 -0.016361 11 H 0.000785 0.000006 0.377513 -0.016361 0.484053 -0.016361 12 H -0.000137 0.000006 0.377513 -0.016361 -0.016361 0.484053 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001795 0.001668 14 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 16 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021435 -0.021435 0.345294 -0.021435 -0.021435 -0.021435 13 14 15 16 17 1 C -0.032268 -0.001795 -0.001795 0.001668 0.345294 2 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 3 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 4 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 5 C -0.032268 0.001668 -0.001795 -0.001795 0.345294 6 H 0.001668 -0.000029 0.000006 0.000006 -0.021435 7 H -0.001795 0.000006 -0.000137 0.000785 -0.021435 8 H -0.001795 0.000006 0.000785 -0.000137 -0.021435 9 C -0.032268 -0.001795 0.001668 -0.001795 0.345294 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021435 11 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 13 C 5.135714 0.377513 0.377513 0.377513 0.345294 14 H 0.377513 0.484053 -0.016361 -0.016361 -0.021435 15 H 0.377513 -0.016361 0.484053 -0.016361 -0.021435 16 H 0.377513 -0.016361 -0.016361 0.484053 -0.021435 17 P 0.345294 -0.021435 -0.021435 -0.021435 13.150838 Mulliken atomic charges: 1 1 C -0.510976 2 H 0.193225 3 H 0.193225 4 H 0.193225 5 C -0.510976 6 H 0.193225 7 H 0.193225 8 H 0.193225 9 C -0.510976 10 H 0.193225 11 H 0.193225 12 H 0.193225 13 C -0.510976 14 H 0.193225 15 H 0.193225 16 H 0.193225 17 P 0.725205 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068699 5 C 0.068699 9 C 0.068699 13 C 0.068699 17 P 0.725205 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.1060 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= -31.2635 YY= -31.2635 ZZ= -31.2635 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= 1.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8480 YYYY= -246.8480 ZZZZ= -246.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626813341360D+02 E-N=-1.693579745023D+03 KE= 4.978542995964D+02 Symmetry A KE= 2.853339405180D+02 Symmetry B1 KE= 7.084011969279D+01 Symmetry B2 KE= 7.084011969279D+01 Symmetry B3 KE= 7.084011969279D+01 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine \\[P(CH3)4]+ Optimisation freq\\1,1\C,1.0486817586,1.0486817586,1.0486 817586\H,1.683443677,1.683443677,0.4246384595\H,0.4246384595,1.6834436 77,1.683443677\H,1.683443677,0.4246384595,1.683443677\C,-1.0486817586, -1.0486817586,1.0486817586\H,-1.683443677,-0.4246384595,1.683443677\H, -1.683443677,-1.683443677,0.4246384595\H,-0.4246384595,-1.683443677,1. 683443677\C,-1.0486817586,1.0486817586,-1.0486817586\H,-0.4246384595,1 .683443677,-1.683443677\H,-1.683443677,0.4246384595,-1.683443677\H,-1. 683443677,1.683443677,-0.4246384595\C,1.0486817586,-1.0486817586,-1.04 86817586\H,1.683443677,-0.4246384595,-1.683443677\H,1.683443677,-1.683 443677,-0.4246384595\H,0.4246384595,-1.683443677,-1.683443677\P,0.,0., 0.\\Version=EM64L-G09RevC.01\State=1-A1\HF=-500.8270304\RMSD=4.149e-09 \RMSF=2.111e-08\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O( P1),4C3(C1),6SGD(H2)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 59.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:30:15 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------- [P(CH3)4]+ Optimisation freq ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0486817586,1.0486817586,1.0486817586 H,0,1.683443677,1.683443677,0.4246384595 H,0,0.4246384595,1.683443677,1.683443677 H,0,1.683443677,0.4246384595,1.683443677 C,0,-1.0486817586,-1.0486817586,1.0486817586 H,0,-1.683443677,-0.4246384595,1.683443677 H,0,-1.683443677,-1.683443677,0.4246384595 H,0,-0.4246384595,-1.683443677,1.683443677 C,0,-1.0486817586,1.0486817586,-1.0486817586 H,0,-0.4246384595,1.683443677,-1.683443677 H,0,-1.683443677,0.4246384595,-1.683443677 H,0,-1.683443677,1.683443677,-0.4246384595 C,0,1.0486817586,-1.0486817586,-1.0486817586 H,0,1.683443677,-0.4246384595,-1.683443677 H,0,1.683443677,-1.683443677,-0.4246384595 H,0,0.4246384595,-1.683443677,-1.683443677 P,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8164 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8164 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8164 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0087 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0087 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0087 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9299 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0087 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0087 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0087 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9299 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0087 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0087 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0087 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9299 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0087 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0087 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0087 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9299 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093287 0.000000 3 H 1.093287 1.780219 0.000000 4 H 1.093287 1.780219 1.780219 0.000000 5 C 2.966120 3.913879 3.168297 3.168297 0.000000 6 H 3.168297 4.167077 2.981278 3.472348 1.093287 7 H 3.913879 4.761498 4.167077 4.167077 1.093287 8 H 3.168297 4.167077 3.472348 2.981278 1.093287 9 C 2.966120 3.168297 3.168297 3.913879 2.966120 10 H 3.168297 2.981278 3.472348 4.167077 3.913879 11 H 3.913879 4.167077 4.167077 4.761498 3.168297 12 H 3.168297 3.472348 2.981278 4.167077 3.168297 13 C 2.966120 3.168297 3.913879 3.168297 2.966120 14 H 3.168297 2.981278 4.167077 3.472348 3.913879 15 H 3.168297 3.472348 4.167077 2.981278 3.168297 16 H 3.913879 4.167077 4.761498 4.167077 3.168297 17 P 1.816370 2.418322 2.418322 2.418322 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780219 0.000000 8 H 1.780219 1.780219 0.000000 9 C 3.168297 3.168297 3.913879 0.000000 10 H 4.167077 4.167077 4.761498 1.093287 0.000000 11 H 3.472348 2.981278 4.167077 1.093287 1.780219 12 H 2.981278 3.472348 4.167077 1.093287 1.780219 13 C 3.913879 3.168297 3.168297 2.966120 3.168297 14 H 4.761498 4.167077 4.167077 3.168297 2.981278 15 H 4.167077 3.472348 2.981278 3.913879 4.167077 16 H 4.167077 2.981278 3.472348 3.168297 3.472348 17 P 2.418322 2.418322 2.418322 1.816370 2.418322 11 12 13 14 15 11 H 0.000000 12 H 1.780219 0.000000 13 C 3.168297 3.913879 0.000000 14 H 3.472348 4.167077 1.093287 0.000000 15 H 4.167077 4.761498 1.093287 1.780219 0.000000 16 H 2.981278 4.167077 1.093287 1.780219 1.780219 17 P 2.418322 2.418322 1.816370 2.418322 2.418322 16 17 16 H 0.000000 17 P 2.418322 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 1.048682 1.048682 1.048682 2 1 0 1.683444 1.683444 0.424638 3 1 0 0.424638 1.683444 1.683444 4 1 0 1.683444 0.424638 1.683444 5 6 0 -1.048682 -1.048682 1.048682 6 1 0 -1.683444 -0.424638 1.683444 7 1 0 -1.683444 -1.683444 0.424638 8 1 0 -0.424638 -1.683444 1.683444 9 6 0 -1.048682 1.048682 -1.048682 10 1 0 -0.424638 1.683444 -1.683444 11 1 0 -1.683444 0.424638 -1.683444 12 1 0 -1.683444 1.683444 -0.424638 13 6 0 1.048682 -1.048682 -1.048682 14 1 0 1.683444 -0.424638 -1.683444 15 1 0 1.683444 -1.683444 -0.424638 16 1 0 0.424638 -1.683444 -1.683444 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090399 3.3090399 3.3090399 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813341360 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read 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 (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) 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. Keep R1 ints in memory in canonical form, NReq=49172708. SCF Done: E(RB3LYP) = -500.827030389 A.U. after 1 cycles Convg = 0.1799D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10546078D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48169861. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.72D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.36D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.63D-08. Inverted reduced A of dimension 87 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85331 1.87436 1.87436 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41971 2.47514 2.47514 2.47514 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135715 0.377513 0.377513 0.377513 -0.032268 -0.001795 2 H 0.377513 0.484053 -0.016361 -0.016361 0.001668 0.000006 3 H 0.377513 -0.016361 0.484053 -0.016361 -0.001795 0.000785 4 H 0.377513 -0.016361 -0.016361 0.484053 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001795 -0.001795 5.135715 0.377513 6 H -0.001795 0.000006 0.000785 -0.000137 0.377513 0.484053 7 H 0.001668 -0.000029 0.000006 0.000006 0.377513 -0.016361 8 H -0.001795 0.000006 -0.000137 0.000785 0.377513 -0.016361 9 C -0.032268 -0.001795 -0.001795 0.001668 -0.032268 -0.001795 10 H -0.001795 0.000785 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001795 -0.000137 0.000785 0.000006 -0.001795 0.000785 13 C -0.032268 -0.001795 0.001668 -0.001795 -0.032268 0.001668 14 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 15 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 16 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 17 P 0.345294 -0.021435 -0.021435 -0.021435 0.345294 -0.021435 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032268 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377513 0.377513 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016361 -0.016361 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484053 -0.016361 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016361 0.484053 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135715 0.377513 0.377513 0.377513 10 H 0.000006 -0.000029 0.377513 0.484053 -0.016361 -0.016361 11 H 0.000785 0.000006 0.377513 -0.016361 0.484053 -0.016361 12 H -0.000137 0.000006 0.377513 -0.016361 -0.016361 0.484053 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001795 0.001668 14 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 16 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021435 -0.021435 0.345294 -0.021435 -0.021435 -0.021435 13 14 15 16 17 1 C -0.032268 -0.001795 -0.001795 0.001668 0.345294 2 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 3 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 4 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 5 C -0.032268 0.001668 -0.001795 -0.001795 0.345294 6 H 0.001668 -0.000029 0.000006 0.000006 -0.021435 7 H -0.001795 0.000006 -0.000137 0.000785 -0.021435 8 H -0.001795 0.000006 0.000785 -0.000137 -0.021435 9 C -0.032268 -0.001795 0.001668 -0.001795 0.345294 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021435 11 H -0.001795 -0.000137 0.000006 0.000785 -0.021435 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 13 C 5.135715 0.377513 0.377513 0.377513 0.345294 14 H 0.377513 0.484053 -0.016361 -0.016361 -0.021435 15 H 0.377513 -0.016361 0.484053 -0.016361 -0.021435 16 H 0.377513 -0.016361 -0.016361 0.484053 -0.021435 17 P 0.345294 -0.021435 -0.021435 -0.021435 13.150837 Mulliken atomic charges: 1 1 C -0.510976 2 H 0.193225 3 H 0.193225 4 H 0.193225 5 C -0.510976 6 H 0.193225 7 H 0.193225 8 H 0.193225 9 C -0.510976 10 H 0.193225 11 H 0.193225 12 H 0.193225 13 C -0.510976 14 H 0.193225 15 H 0.193225 16 H 0.193225 17 P 0.725206 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068698 5 C 0.068698 9 C 0.068698 13 C 0.068698 17 P 0.725206 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269715 2 H 0.068821 3 H 0.068821 4 H 0.068821 5 C -0.269715 6 H 0.068821 7 H 0.068821 8 H 0.068821 9 C -0.269715 10 H 0.068821 11 H 0.068821 12 H 0.068821 13 C -0.269715 14 H 0.068821 15 H 0.068821 16 H 0.068821 17 P 1.253010 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063252 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063252 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063252 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063252 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.253010 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.1060 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= -31.2635 YY= -31.2635 ZZ= -31.2635 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= 1.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8480 YYYY= -246.8480 ZZZZ= -246.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626813341360D+02 E-N=-1.693579743544D+03 KE= 4.978542997204D+02 Symmetry A KE= 2.853339404744D+02 Symmetry B1 KE= 7.084011974867D+01 Symmetry B2 KE= 7.084011974867D+01 Symmetry B3 KE= 7.084011974867D+01 Exact polarizability: 60.520 0.000 60.520 0.000 0.000 60.520 Approx polarizability: 83.290 0.000 83.290 0.000 0.000 83.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 0.0028 0.0032 24.7102 24.7102 24.7103 Low frequencies --- 160.0439 194.7830 194.7830 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 160.0439 194.7830 194.7830 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.30 0.30 0.00 -0.02 0.02 0.04 3 1 0.00 -0.20 0.20 -0.02 -0.28 0.28 -0.02 -0.04 0.04 4 1 0.20 0.00 -0.20 0.28 0.02 -0.29 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.28 0.02 0.28 -0.01 -0.02 -0.01 7 1 0.20 -0.20 0.00 -0.30 0.30 0.00 -0.02 0.01 -0.04 8 1 0.00 0.20 0.20 -0.02 -0.28 -0.28 -0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 10 1 0.00 -0.20 -0.20 0.02 0.00 0.00 0.02 -0.28 -0.28 11 1 -0.20 0.00 0.20 0.04 -0.02 -0.04 -0.27 0.02 0.28 12 1 0.20 0.20 0.00 -0.02 -0.02 -0.04 0.30 0.30 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 14 1 0.20 0.00 0.20 0.03 -0.02 0.03 -0.28 0.02 -0.28 15 1 -0.20 -0.20 0.00 -0.01 -0.02 0.04 0.30 0.30 0.00 16 1 0.00 0.20 -0.20 0.02 -0.01 0.01 0.02 -0.28 0.29 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.7830 223.0206 223.0206 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.08 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.08 0.09 11 1 -0.22 -0.03 0.22 0.15 -0.15 -0.15 0.09 0.25 -0.09 12 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 15 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 16 1 0.03 0.21 -0.20 -0.15 0.15 -0.15 -0.25 -0.08 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.9660 270.9660 270.9660 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1072 0.1072 0.1072 IR Inten -- 1.7699 1.7699 1.7699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 0.00 0.25 -0.10 -0.09 -0.28 -0.18 0.18 0.00 3 1 -0.19 -0.20 0.06 0.04 0.05 -0.15 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.05 -0.04 -0.03 0.14 -0.11 0.11 0.00 6 1 0.20 0.19 0.06 0.04 0.04 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.18 0.00 8 1 0.19 0.20 0.06 0.03 0.04 0.14 -0.31 0.04 0.14 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 10 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.04 0.14 12 1 0.00 0.01 0.25 0.18 0.18 0.00 0.09 -0.10 0.27 13 6 0.10 -0.10 0.05 0.11 0.11 0.00 0.03 -0.03 -0.14 14 1 0.20 -0.19 0.06 0.04 0.32 0.14 -0.04 0.04 -0.14 15 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.09 -0.10 -0.27 16 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.05 0.04 -0.14 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.5422 756.3801 756.3801 Red. masses -- 3.9098 3.5878 3.5878 Frc consts -- 0.8700 1.2094 1.2094 IR Inten -- 0.0000 4.2649 4.2649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.08 -0.02 0.18 0.17 0.19 2 1 -0.14 -0.14 -0.14 -0.19 -0.19 -0.26 0.14 0.14 0.12 3 1 -0.14 -0.14 -0.14 0.05 0.07 -0.04 0.20 0.21 0.18 4 1 -0.14 -0.14 -0.14 0.07 0.04 -0.04 0.23 0.22 0.20 5 6 0.15 0.15 -0.15 0.16 0.16 -0.13 0.10 0.09 -0.15 6 1 0.14 0.14 -0.14 0.08 0.09 -0.14 0.22 0.21 -0.14 7 1 0.14 0.14 -0.14 0.24 0.24 -0.28 -0.01 0.00 0.06 8 1 0.14 0.14 -0.14 0.09 0.08 -0.14 0.19 0.21 -0.12 9 6 0.15 -0.15 0.15 -0.13 0.11 -0.07 0.00 -0.06 0.01 10 1 0.14 -0.14 0.14 0.04 -0.02 -0.04 0.17 -0.07 0.17 11 1 0.14 -0.14 0.14 -0.03 0.08 -0.14 -0.10 0.18 -0.13 12 1 0.14 -0.14 0.14 -0.20 0.24 -0.27 0.13 0.00 0.09 13 6 -0.15 0.15 0.15 0.11 -0.13 -0.07 -0.08 0.01 0.03 14 1 -0.14 0.14 0.14 -0.02 0.03 -0.04 -0.10 0.19 0.19 15 1 -0.14 0.14 0.14 0.24 -0.20 -0.27 -0.01 0.14 0.09 16 1 -0.14 0.14 0.14 0.08 -0.03 -0.14 0.15 -0.07 -0.11 17 15 0.00 0.00 0.00 -0.04 -0.04 0.17 -0.11 -0.13 -0.06 13 14 15 T2 T1 T1 Frequencies -- 756.3801 823.6498 823.6498 Red. masses -- 3.5878 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2649 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.01 0.04 -0.05 -0.04 0.01 0.03 2 1 0.07 -0.06 0.01 0.23 0.16 0.30 -0.04 -0.17 -0.16 3 1 0.20 0.11 0.17 -0.07 -0.16 0.07 0.23 0.17 0.13 4 1 -0.08 -0.17 -0.15 -0.23 -0.23 -0.07 0.04 -0.07 -0.13 5 6 -0.03 0.04 -0.01 0.01 0.04 0.05 -0.04 0.01 -0.03 6 1 -0.08 -0.17 0.15 -0.23 -0.23 0.07 0.04 -0.07 0.13 7 1 0.06 -0.07 0.00 0.23 0.16 -0.30 -0.04 -0.17 0.16 8 1 0.20 0.11 -0.17 -0.07 -0.16 -0.07 0.23 0.17 -0.13 9 6 0.14 -0.15 0.18 -0.01 -0.04 -0.03 0.04 -0.01 -0.05 10 1 0.23 -0.24 0.18 0.07 0.04 0.13 -0.23 0.23 -0.07 11 1 0.23 -0.21 0.16 -0.17 0.23 -0.13 -0.16 0.07 0.07 12 1 0.08 -0.07 0.04 0.17 -0.04 0.16 0.16 -0.23 0.30 13 6 0.14 -0.14 -0.18 -0.01 -0.04 0.03 0.04 -0.01 0.05 14 1 0.23 -0.20 -0.15 -0.17 0.23 0.13 -0.16 0.07 -0.07 15 1 0.07 -0.06 -0.03 0.17 -0.04 -0.16 0.16 -0.23 -0.30 16 1 0.23 -0.24 -0.17 0.07 0.04 -0.13 -0.23 0.23 0.07 17 15 -0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6498 973.3182 973.3182 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.21 -0.23 -0.11 -0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.21 0.12 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.11 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.11 0.22 0.13 -0.18 0.01 11 1 -0.11 0.24 -0.21 -0.12 0.23 -0.22 0.18 -0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 0.11 -0.24 -0.21 0.12 -0.23 -0.22 -0.18 0.13 0.01 15 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 16 1 -0.24 0.11 0.21 -0.23 0.11 0.22 -0.13 0.18 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2490 1013.2490 1013.2490 Red. masses -- 1.5935 1.5935 1.5935 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7617 77.7617 77.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.03 -0.02 0.08 0.04 0.04 -0.03 2 1 0.15 -0.13 0.01 -0.17 -0.18 -0.24 0.15 0.15 0.20 3 1 0.26 0.12 0.27 0.16 0.22 0.02 -0.06 -0.11 0.03 4 1 -0.13 -0.27 -0.27 0.21 0.14 0.00 -0.10 -0.05 0.03 5 6 -0.07 0.07 0.00 0.02 0.02 0.08 0.04 0.04 0.03 6 1 -0.12 -0.26 0.27 -0.21 -0.15 0.02 -0.12 -0.06 -0.03 7 1 0.14 -0.14 0.00 0.17 0.16 -0.22 0.16 0.16 -0.22 8 1 0.27 0.13 -0.27 -0.14 -0.20 0.00 -0.07 -0.12 -0.02 9 6 -0.04 0.04 0.03 -0.03 0.02 0.08 0.07 0.07 0.00 10 1 0.05 -0.10 -0.03 0.16 -0.22 0.02 -0.26 0.12 -0.27 11 1 0.11 -0.06 -0.02 0.21 -0.14 0.00 0.13 -0.27 0.27 12 1 -0.15 0.15 -0.20 -0.17 0.18 -0.24 -0.14 -0.14 -0.01 13 6 -0.04 0.04 -0.03 0.02 -0.02 0.08 0.07 0.07 0.00 14 1 0.12 -0.07 0.02 -0.21 0.15 0.02 0.12 -0.26 -0.27 15 1 -0.16 0.16 0.22 0.17 -0.16 -0.22 -0.13 -0.15 -0.01 16 1 0.06 -0.12 0.03 -0.14 0.20 0.00 -0.27 0.13 0.27 17 15 0.07 -0.07 0.00 0.00 0.00 -0.09 -0.07 -0.07 0.00 22 23 24 T2 T2 T2 Frequencies -- 1361.8821 1361.8821 1361.8821 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0430 21.0430 21.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.04 0.04 -0.05 -0.05 -0.05 2 1 -0.03 0.00 -0.04 -0.11 -0.12 -0.26 0.15 0.14 0.33 3 1 -0.04 -0.02 -0.02 -0.26 -0.13 -0.10 0.33 0.13 0.15 4 1 -0.03 -0.04 0.00 -0.12 -0.26 -0.10 0.13 0.33 0.15 5 6 0.02 0.02 -0.02 0.06 0.06 -0.06 0.02 0.02 -0.02 6 1 -0.07 -0.14 0.05 -0.17 -0.38 0.16 -0.04 -0.13 0.07 7 1 -0.08 -0.04 0.14 -0.16 -0.17 0.38 -0.06 -0.06 0.13 8 1 -0.13 -0.05 0.07 -0.38 -0.17 0.16 -0.13 -0.04 0.07 9 6 0.05 -0.04 0.04 -0.02 0.03 -0.03 -0.04 0.04 -0.05 10 1 -0.28 0.13 -0.11 0.17 -0.08 0.06 0.27 -0.10 0.13 11 1 -0.13 0.28 -0.11 0.06 -0.16 0.08 0.11 -0.27 0.12 12 1 -0.12 0.11 -0.28 0.05 -0.09 0.16 0.12 -0.11 0.27 13 6 0.06 -0.06 -0.06 0.00 0.01 0.01 0.03 -0.03 -0.03 14 1 -0.17 0.37 0.15 0.02 -0.04 -0.02 -0.07 0.19 0.10 15 1 -0.17 0.16 0.38 0.00 -0.03 -0.05 -0.08 0.09 0.19 16 1 -0.37 0.17 0.16 0.05 -0.03 0.00 -0.19 0.07 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0438 1454.2251 1454.2251 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3465 1.3070 1.3070 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.02 0.01 -0.03 0.01 -0.02 0.01 2 1 -0.11 -0.11 -0.24 -0.13 -0.02 -0.19 -0.15 0.20 0.06 3 1 -0.24 -0.11 -0.11 0.13 -0.18 0.28 0.06 0.19 -0.14 4 1 -0.11 -0.24 -0.11 -0.26 0.06 0.31 -0.05 -0.13 -0.05 5 6 -0.04 -0.04 0.04 0.02 0.01 0.03 0.01 -0.02 -0.01 6 1 0.11 0.24 -0.11 -0.26 0.06 -0.31 -0.05 -0.13 0.05 7 1 0.11 0.11 -0.24 -0.13 -0.02 0.19 -0.15 0.20 -0.06 8 1 0.24 0.11 -0.11 0.13 -0.18 -0.28 0.07 0.19 0.14 9 6 -0.04 0.04 -0.04 -0.02 -0.01 0.01 -0.01 0.02 0.03 10 1 0.24 -0.11 0.11 -0.13 0.05 -0.05 -0.07 -0.26 -0.31 11 1 0.11 -0.24 0.11 0.19 -0.06 -0.14 0.18 0.13 -0.28 12 1 0.11 -0.11 0.24 0.20 0.15 0.06 0.02 -0.13 0.19 13 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 14 1 -0.11 0.24 0.11 0.19 -0.06 0.14 0.18 0.13 0.28 15 1 -0.11 0.11 0.24 0.20 0.15 -0.06 0.02 -0.13 -0.19 16 1 -0.24 0.11 0.11 -0.13 0.05 0.05 -0.06 -0.26 0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2251 1461.6930 1461.6930 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3070 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 2 1 0.26 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 0.17 3 1 -0.14 -0.18 0.08 0.14 0.18 -0.07 -0.08 0.19 -0.25 4 1 0.18 0.14 -0.07 -0.18 -0.14 0.07 0.19 -0.08 -0.25 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 6 1 -0.18 -0.14 -0.08 0.18 0.14 0.07 -0.19 0.08 -0.25 7 1 -0.26 0.25 0.00 0.25 -0.25 0.00 -0.07 -0.07 0.17 8 1 0.14 0.18 0.07 -0.14 -0.18 -0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 -0.14 0.18 0.08 -0.14 0.18 0.07 0.08 0.19 0.25 11 1 0.18 -0.14 -0.07 0.18 -0.14 -0.07 -0.19 -0.08 0.25 12 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 -0.18 0.14 -0.08 -0.18 0.14 -0.07 0.19 0.08 0.25 15 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 -0.17 16 1 0.14 -0.18 0.07 0.14 -0.18 0.07 -0.08 -0.19 0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1719 1481.1719 1481.1719 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5239 25.5239 25.5239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 0.00 -0.05 -0.05 -0.12 -0.08 -0.07 -0.17 3 1 -0.18 -0.23 0.08 0.08 -0.13 0.20 0.07 -0.18 0.23 4 1 0.23 0.18 -0.08 -0.14 0.08 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.23 0.18 0.08 -0.11 0.07 -0.17 0.19 -0.08 0.26 7 1 0.31 -0.31 0.00 -0.04 -0.04 0.10 0.07 0.08 -0.19 8 1 -0.18 -0.23 -0.08 0.07 -0.11 -0.17 -0.08 0.20 0.26 9 6 0.00 0.00 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 10 1 -0.07 -0.12 -0.18 0.19 -0.21 -0.06 0.07 0.20 0.26 11 1 0.12 0.07 -0.18 -0.24 0.18 0.10 -0.17 -0.09 0.25 12 1 0.04 -0.04 0.11 -0.31 -0.30 -0.01 -0.05 0.09 -0.18 13 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 14 1 0.12 0.08 0.19 -0.22 0.19 -0.06 0.20 0.06 0.25 15 1 0.04 -0.05 -0.11 -0.30 -0.31 -0.01 0.09 -0.05 -0.18 16 1 -0.08 -0.13 0.19 0.18 -0.24 0.09 -0.09 -0.17 0.24 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3063.6868 3063.6868 3063.6868 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8850 4.8850 4.8850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.16 -0.16 0.17 0.23 0.23 -0.24 0.02 0.02 -0.02 3 1 0.16 -0.16 -0.16 -0.24 0.24 0.24 -0.03 0.02 0.02 4 1 -0.16 0.16 -0.16 0.24 -0.24 0.24 0.02 -0.02 0.02 5 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 0.17 -0.17 -0.17 0.23 -0.24 -0.23 0.00 0.00 0.00 7 1 0.17 0.17 0.18 0.23 0.23 0.23 0.00 0.00 0.00 8 1 -0.17 0.17 -0.17 -0.24 0.23 -0.23 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 10 1 0.15 0.15 -0.15 0.01 0.01 -0.01 -0.25 -0.24 0.24 11 1 -0.15 -0.15 -0.15 -0.01 -0.01 -0.01 0.24 0.25 0.24 12 1 -0.15 0.15 0.16 -0.01 0.01 0.01 0.24 -0.24 -0.25 13 6 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 14 1 0.18 0.18 -0.18 -0.02 -0.02 0.02 0.22 0.23 -0.22 15 1 0.18 -0.18 0.19 -0.01 0.01 -0.01 0.22 -0.22 0.23 16 1 -0.18 -0.18 -0.18 0.01 0.01 0.01 -0.23 -0.22 -0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8057 3157.0168 3157.0168 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4935 6.4935 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.03 0.00 -0.02 -0.02 0.04 2 1 0.17 0.17 -0.17 0.01 -0.01 0.00 0.24 0.24 -0.23 3 1 -0.17 0.17 0.17 -0.20 0.20 0.21 0.12 -0.12 -0.11 4 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 -0.12 0.12 -0.11 5 6 0.01 0.01 -0.01 -0.03 0.03 0.00 0.02 0.02 0.04 6 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 0.12 -0.12 -0.11 7 1 -0.17 -0.17 -0.17 -0.01 0.01 0.00 -0.24 -0.24 -0.23 8 1 0.17 -0.17 0.17 0.20 -0.20 0.21 -0.12 0.12 -0.11 9 6 0.01 -0.01 0.01 -0.03 -0.03 0.00 0.02 -0.02 -0.04 10 1 0.17 0.17 -0.17 0.20 0.20 -0.21 -0.12 -0.12 0.11 11 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 0.12 0.12 0.11 12 1 -0.17 0.17 0.17 -0.01 -0.01 0.00 -0.24 0.24 0.23 13 6 -0.01 0.01 0.01 0.03 0.03 0.00 -0.02 0.02 -0.04 14 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 -0.12 -0.12 0.11 15 1 0.17 -0.17 0.17 0.01 0.01 0.00 0.24 -0.24 0.23 16 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 0.12 0.12 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.5128 3157.5128 3157.5128 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4836 6.4836 6.4836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.03 -0.01 -0.02 -0.03 0.03 0.00 2 1 0.26 0.26 -0.25 -0.13 -0.13 0.13 -0.01 0.00 0.00 3 1 0.06 -0.07 -0.06 -0.19 0.20 0.19 0.20 -0.20 -0.21 4 1 -0.20 0.19 -0.19 -0.06 0.06 -0.07 0.20 -0.20 0.21 5 6 -0.01 -0.03 -0.04 0.03 -0.01 0.02 0.03 -0.03 0.00 6 1 -0.20 0.19 0.19 -0.06 0.06 0.07 -0.20 0.20 0.21 7 1 0.26 0.26 0.25 -0.13 -0.13 -0.13 0.00 -0.01 0.00 8 1 0.06 -0.07 0.06 -0.19 0.19 -0.19 -0.20 0.20 -0.21 9 6 0.01 0.03 0.02 -0.03 0.01 0.04 -0.03 -0.03 0.00 10 1 -0.06 -0.06 0.07 0.19 0.20 -0.19 0.20 0.20 -0.21 11 1 -0.19 -0.19 -0.19 -0.07 -0.06 -0.06 0.20 0.20 0.21 12 1 0.13 -0.13 -0.13 0.26 -0.26 -0.25 -0.01 -0.01 0.00 13 6 0.01 0.03 -0.02 -0.03 0.01 -0.04 0.03 0.03 0.00 14 1 -0.20 -0.19 0.19 -0.07 -0.06 0.06 -0.20 -0.20 0.21 15 1 0.13 -0.13 0.13 0.26 -0.26 0.25 0.01 0.01 0.00 16 1 -0.06 -0.06 -0.07 0.19 0.20 0.19 -0.20 -0.20 -0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.4841 3159.4841 3159.4841 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4965 6.4965 6.4965 IR Inten -- 3.7202 3.7202 3.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.04 -0.03 -0.01 0.02 0.02 -0.04 2 1 -0.15 -0.14 0.14 -0.08 -0.09 0.08 -0.24 -0.24 0.23 3 1 0.07 -0.06 -0.07 -0.25 0.25 0.25 -0.12 0.13 0.12 4 1 0.20 -0.20 0.20 -0.17 0.17 -0.18 0.12 -0.12 0.11 5 6 -0.01 0.03 0.02 0.04 -0.03 0.02 -0.02 -0.02 -0.04 6 1 0.20 -0.20 -0.20 -0.16 0.16 0.17 -0.13 0.12 0.12 7 1 -0.15 -0.14 -0.14 -0.09 -0.10 -0.09 0.23 0.23 0.23 8 1 0.06 -0.06 0.07 -0.25 0.26 -0.26 0.11 -0.12 0.11 9 6 0.03 0.04 0.01 0.03 0.01 -0.02 0.02 -0.02 -0.04 10 1 -0.16 -0.16 0.17 -0.20 -0.20 0.20 -0.12 -0.13 0.12 11 1 -0.25 -0.25 -0.26 -0.06 -0.07 -0.07 0.12 0.11 0.11 12 1 0.10 -0.09 -0.09 -0.14 0.14 0.14 -0.24 0.24 0.23 13 6 0.03 0.04 -0.01 0.03 0.01 0.02 -0.02 0.02 -0.04 14 1 -0.25 -0.25 0.25 -0.06 -0.06 0.07 -0.13 -0.12 0.12 15 1 0.10 -0.08 0.09 -0.14 0.15 -0.14 0.23 -0.23 0.23 16 1 -0.16 -0.16 -0.17 -0.20 -0.21 -0.20 0.11 0.12 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.39723 545.39723 545.39723 X 0.55470 0.83205 0.00000 Y 0.83205 -0.55470 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30904 3.30904 3.30904 Zero-point vibrational energy 401170.7 (Joules/Mol) 95.88210 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.27 280.25 280.25 280.25 320.88 (Kelvin) 320.88 389.86 389.86 389.86 884.19 1088.26 1088.26 1088.26 1185.05 1185.05 1185.05 1400.39 1400.39 1457.84 1457.84 1457.84 1959.44 1959.44 1959.44 1998.52 2092.30 2092.30 2092.30 2103.05 2103.05 2131.07 2131.07 2131.07 4407.96 4407.96 4407.96 4411.01 4542.24 4542.24 4542.95 4542.95 4542.95 4545.79 4545.79 4545.79 Zero-point correction= 0.152798 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123653 Sum of electronic and zero-point Energies= -500.674233 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664789 Sum of electronic and thermal Free Energies= -500.703378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.252 81.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.438 24.290 20.129 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132999D-56 -56.876151 -130.962178 Total V=0 0.254584D+14 13.405832 30.868068 Vib (Bot) 0.324050D-68 -68.489387 -157.702643 Vib (Bot) 1 0.126317D+01 0.101462 0.233625 Vib (Bot) 2 0.102570D+01 0.011019 0.025372 Vib (Bot) 3 0.102570D+01 0.011019 0.025372 Vib (Bot) 4 0.102570D+01 0.011019 0.025372 Vib (Bot) 5 0.885801D+00 -0.052664 -0.121263 Vib (Bot) 6 0.885801D+00 -0.052664 -0.121263 Vib (Bot) 7 0.712880D+00 -0.146984 -0.338442 Vib (Bot) 8 0.712880D+00 -0.146984 -0.338442 Vib (Bot) 9 0.712880D+00 -0.146984 -0.338442 Vib (Bot) 10 0.239336D+00 -0.620991 -1.429885 Vib (V=0) 0.620291D+02 1.792596 4.127604 Vib (V=0) 1 0.185853D+01 0.269169 0.619785 Vib (V=0) 2 0.164108D+01 0.215129 0.495352 Vib (V=0) 3 0.164108D+01 0.215129 0.495352 Vib (V=0) 4 0.164108D+01 0.215129 0.495352 Vib (V=0) 5 0.151717D+01 0.181035 0.416849 Vib (V=0) 6 0.151717D+01 0.181035 0.416849 Vib (V=0) 7 0.137075D+01 0.136957 0.315355 Vib (V=0) 8 0.137075D+01 0.136957 0.315355 Vib (V=0) 9 0.137075D+01 0.136957 0.315355 Vib (V=0) 10 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120153D+05 4.079735 9.393936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000028 -0.000000028 -0.000000028 2 1 0.000000019 0.000000019 -0.000000037 3 1 -0.000000037 0.000000019 0.000000019 4 1 0.000000019 -0.000000037 0.000000019 5 6 0.000000028 0.000000028 -0.000000028 6 1 -0.000000019 0.000000037 0.000000019 7 1 -0.000000019 -0.000000019 -0.000000037 8 1 0.000000037 -0.000000019 0.000000019 9 6 0.000000028 -0.000000028 0.000000028 10 1 0.000000037 0.000000019 -0.000000019 11 1 -0.000000019 -0.000000037 -0.000000019 12 1 -0.000000019 0.000000019 0.000000037 13 6 -0.000000028 0.000000028 0.000000028 14 1 0.000000019 0.000000037 -0.000000019 15 1 0.000000019 -0.000000019 0.000000037 16 1 -0.000000037 -0.000000019 -0.000000019 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000037 RMS 0.000000026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000046 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 20354571 trying DSYEV. Eigenvalues --- 0.00123 0.00177 0.00177 0.00177 0.03017 Eigenvalues --- 0.03017 0.03017 0.03896 0.03896 0.03896 Eigenvalues --- 0.03981 0.03981 0.04409 0.04409 0.04409 Eigenvalues --- 0.07337 0.07337 0.11511 0.11511 0.11511 Eigenvalues --- 0.11736 0.11736 0.11736 0.11754 0.14120 Eigenvalues --- 0.14120 0.14120 0.15787 0.15787 0.22435 Eigenvalues --- 0.22435 0.22435 0.23078 0.34503 0.34503 Eigenvalues --- 0.34510 0.34510 0.34510 0.34589 0.34589 Eigenvalues --- 0.34589 0.34972 0.34972 0.34972 0.35002 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.07D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 A1 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A2 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A3 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A8 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A9 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A10 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A14 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A15 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A16 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A17 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A18 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A19 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A20 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A21 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A22 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A23 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A24 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-6.377494D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0087 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0087 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9299 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9299 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0087 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0087 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9299 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0087 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9299 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9299 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0087 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0087 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9299 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0087 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9299 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9299 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0087 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0087 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9299 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0087 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9299 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9299 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -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 ! ! 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