Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[P(CH3 )4]+_freq_dgp12.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [P(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04846 1.04846 1.04846 H 1.68319 0.42438 1.68319 H 1.68319 1.68319 0.42438 H 0.42438 1.68319 1.68319 C -1.04846 -1.04846 1.04846 H -1.68319 -0.42438 1.68319 H -1.68319 -1.68319 0.42438 H -0.42438 -1.68319 1.68319 C 1.04846 -1.04846 -1.04846 H 0.42438 -1.68319 -1.68319 H 1.68319 -0.42438 -1.68319 H 1.68319 -1.68319 -0.42438 C -1.04846 1.04846 -1.04846 H -0.42438 1.68319 -1.68319 H -1.68319 0.42438 -1.68319 H -1.68319 1.68319 -0.42438 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.048463 1.048463 1.048463 2 1 0 1.683193 0.424383 1.683193 3 1 0 1.683193 1.683193 0.424383 4 1 0 0.424383 1.683193 1.683193 5 6 0 -1.048463 -1.048463 1.048463 6 1 0 -1.683193 -0.424383 1.683193 7 1 0 -1.683193 -1.683193 0.424383 8 1 0 -0.424383 -1.683193 1.683193 9 6 0 1.048463 -1.048463 -1.048463 10 1 0 0.424383 -1.683193 -1.683193 11 1 0 1.683193 -0.424383 -1.683193 12 1 0 1.683193 -1.683193 -0.424383 13 6 0 -1.048463 1.048463 -1.048463 14 1 0 -0.424383 1.683193 -1.683193 15 1 0 -1.683193 0.424383 -1.683193 16 1 0 -1.683193 1.683193 -0.424383 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.093270 1.780226 0.000000 4 H 1.093270 1.780226 1.780226 0.000000 5 C 2.965501 3.167665 3.913229 3.167665 0.000000 6 H 3.167665 3.471737 4.166417 2.980563 1.093270 7 H 3.913229 4.166417 4.760789 4.166417 1.093270 8 H 3.167665 2.980563 4.166417 3.471737 1.093270 9 C 2.965501 3.167665 3.167665 3.913229 2.965501 10 H 3.913229 4.166417 4.166417 4.760789 3.167665 11 H 3.167665 3.471737 2.980563 4.166417 3.913229 12 H 3.167665 2.980563 3.471737 4.166417 3.167665 13 C 2.965501 3.913229 3.167665 3.167665 2.965501 14 H 3.167665 4.166417 2.980563 3.471737 3.913229 15 H 3.913229 4.760789 4.166417 4.166417 3.167665 16 H 3.167665 4.166417 3.471737 2.980563 3.167665 17 P 1.815991 2.417929 2.417929 2.417929 1.815991 6 7 8 9 10 6 H 0.000000 7 H 1.780226 0.000000 8 H 1.780226 1.780226 0.000000 9 C 3.913229 3.167665 3.167665 0.000000 10 H 4.166417 2.980563 3.471737 1.093270 0.000000 11 H 4.760789 4.166417 4.166417 1.093270 1.780226 12 H 4.166417 3.471737 2.980563 1.093270 1.780226 13 C 3.167665 3.167665 3.913229 2.965501 3.167665 14 H 4.166417 4.166417 4.760789 3.167665 3.471737 15 H 3.471737 2.980563 4.166417 3.167665 2.980563 16 H 2.980563 3.471737 4.166417 3.913229 4.166417 17 P 2.417929 2.417929 2.417929 1.815991 2.417929 11 12 13 14 15 11 H 0.000000 12 H 1.780226 0.000000 13 C 3.167665 3.913229 0.000000 14 H 2.980563 4.166417 1.093270 0.000000 15 H 3.471737 4.166417 1.093270 1.780226 0.000000 16 H 4.166417 4.760789 1.093270 1.780226 1.780226 17 P 2.417929 2.417929 1.815991 2.417929 2.417929 16 17 16 H 0.000000 17 P 2.417929 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 1.048463 1.048463 1.048463 2 1 0 1.683193 0.424383 1.683193 3 1 0 1.683193 1.683193 0.424383 4 1 0 0.424383 1.683193 1.683193 5 6 0 -1.048463 -1.048463 1.048463 6 1 0 -1.683193 -0.424383 1.683193 7 1 0 -1.683193 -1.683193 0.424383 8 1 0 -0.424383 -1.683193 1.683193 9 6 0 1.048463 -1.048463 -1.048463 10 1 0 0.424383 -1.683193 -1.683193 11 1 0 1.683193 -0.424383 -1.683193 12 1 0 1.683193 -1.683193 -0.424383 13 6 0 -1.048463 1.048463 -1.048463 14 1 0 -0.424383 1.683193 -1.683193 15 1 0 -1.683193 0.424383 -1.683193 16 1 0 -1.683193 1.683193 -0.424383 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103274 3.3103274 3.3103274 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7260011972 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.41D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (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. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030148 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10556227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.87D+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= 3.19D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.71D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.92D-06 4.85D-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= 5.34D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.50D-13 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.35D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99288 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89091 -0.73299 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53932 -0.53932 -0.53932 Alpha virt. eigenvalues -- -0.10997 -0.10997 -0.10997 -0.10157 -0.05072 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19726 0.19726 0.19726 0.24764 Alpha virt. eigenvalues -- 0.24764 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47411 0.56959 Alpha virt. eigenvalues -- 0.56959 0.57701 0.57701 0.57701 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69733 0.69733 0.69733 Alpha virt. eigenvalues -- 0.71104 0.71642 0.71642 0.71642 0.74115 Alpha virt. eigenvalues -- 0.74115 0.81631 0.81631 0.81631 1.09583 Alpha virt. eigenvalues -- 1.09583 1.09583 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23829 1.30736 1.30736 1.50592 1.50592 Alpha virt. eigenvalues -- 1.50592 1.75139 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85328 1.87438 1.87438 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88006 1.93274 1.93274 1.93274 1.96567 Alpha virt. eigenvalues -- 1.96567 1.96567 2.14687 2.14687 2.14687 Alpha virt. eigenvalues -- 2.19128 2.19128 2.19128 2.19425 2.19425 Alpha virt. eigenvalues -- 2.41969 2.47510 2.47510 2.47510 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65371 2.65371 2.65371 2.67397 Alpha virt. eigenvalues -- 2.67397 2.67397 2.95842 3.00665 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22462 3.22462 3.22462 3.24343 Alpha virt. eigenvalues -- 3.24343 3.25157 3.25157 3.25157 3.34982 Alpha virt. eigenvalues -- 4.26253 4.27354 4.27354 4.27354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135713 0.377517 0.377517 0.377517 -0.032310 -0.001799 2 H 0.377517 0.484038 -0.016351 -0.016351 -0.001799 -0.000138 3 H 0.377517 -0.016351 0.484038 -0.016351 0.001671 0.000006 4 H 0.377517 -0.016351 -0.016351 0.484038 -0.001799 0.000786 5 C -0.032310 -0.001799 0.001671 -0.001799 5.135713 0.377517 6 H -0.001799 -0.000138 0.000006 0.000786 0.377517 0.484038 7 H 0.001671 0.000006 -0.000029 0.000006 0.377517 -0.016351 8 H -0.001799 0.000786 0.000006 -0.000138 0.377517 -0.016351 9 C -0.032310 -0.001799 -0.001799 0.001671 -0.032310 0.001671 10 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 11 H -0.001799 -0.000138 0.000786 0.000006 0.001671 -0.000029 12 H -0.001799 0.000786 -0.000138 0.000006 -0.001799 0.000006 13 C -0.032310 0.001671 -0.001799 -0.001799 -0.032310 -0.001799 14 H -0.001799 0.000006 0.000786 -0.000138 0.001671 0.000006 15 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000138 16 H -0.001799 0.000006 -0.000138 0.000786 -0.001799 0.000786 17 P 0.345373 -0.021441 -0.021441 -0.021441 0.345373 -0.021441 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032310 0.001671 -0.001799 -0.001799 2 H 0.000006 0.000786 -0.001799 0.000006 -0.000138 0.000786 3 H -0.000029 0.000006 -0.001799 0.000006 0.000786 -0.000138 4 H 0.000006 -0.000138 0.001671 -0.000029 0.000006 0.000006 5 C 0.377517 0.377517 -0.032310 -0.001799 0.001671 -0.001799 6 H -0.016351 -0.016351 0.001671 0.000006 -0.000029 0.000006 7 H 0.484038 -0.016351 -0.001799 0.000786 0.000006 -0.000138 8 H -0.016351 0.484038 -0.001799 -0.000138 0.000006 0.000786 9 C -0.001799 -0.001799 5.135713 0.377517 0.377517 0.377517 10 H 0.000786 -0.000138 0.377517 0.484038 -0.016351 -0.016351 11 H 0.000006 0.000006 0.377517 -0.016351 0.484038 -0.016351 12 H -0.000138 0.000786 0.377517 -0.016351 -0.016351 0.484038 13 C -0.001799 0.001671 -0.032310 -0.001799 -0.001799 0.001671 14 H 0.000006 -0.000029 -0.001799 -0.000138 0.000786 0.000006 15 H 0.000786 0.000006 -0.001799 0.000786 -0.000138 0.000006 16 H -0.000138 0.000006 0.001671 0.000006 0.000006 -0.000029 17 P -0.021441 -0.021441 0.345373 -0.021441 -0.021441 -0.021441 13 14 15 16 17 1 C -0.032310 -0.001799 0.001671 -0.001799 0.345373 2 H 0.001671 0.000006 -0.000029 0.000006 -0.021441 3 H -0.001799 0.000786 0.000006 -0.000138 -0.021441 4 H -0.001799 -0.000138 0.000006 0.000786 -0.021441 5 C -0.032310 0.001671 -0.001799 -0.001799 0.345373 6 H -0.001799 0.000006 -0.000138 0.000786 -0.021441 7 H -0.001799 0.000006 0.000786 -0.000138 -0.021441 8 H 0.001671 -0.000029 0.000006 0.000006 -0.021441 9 C -0.032310 -0.001799 -0.001799 0.001671 0.345373 10 H -0.001799 -0.000138 0.000786 0.000006 -0.021441 11 H -0.001799 0.000786 -0.000138 0.000006 -0.021441 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021441 13 C 5.135713 0.377517 0.377517 0.377517 0.345373 14 H 0.377517 0.484038 -0.016351 -0.016351 -0.021441 15 H 0.377517 -0.016351 0.484038 -0.016351 -0.021441 16 H 0.377517 -0.016351 -0.016351 0.484038 -0.021441 17 P 0.345373 -0.021441 -0.021441 -0.021441 13.150810 Mulliken charges: 1 1 C -0.510926 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510926 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510926 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510926 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.724993 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068752 5 C 0.068752 9 C 0.068752 13 C 0.068752 17 P 0.724993 APT charges: 1 1 C -0.269972 2 H 0.068859 3 H 0.068859 4 H 0.068859 5 C -0.269972 6 H 0.068859 7 H 0.068859 8 H 0.068859 9 C -0.269972 10 H 0.068859 11 H 0.068859 12 H 0.068859 13 C -0.269972 14 H 0.068859 15 H 0.068859 16 H 0.068859 17 P 1.253582 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063396 5 C -0.063396 9 C -0.063396 13 C -0.063396 17 P 1.253582 Electronic spatial extent (au): = 602.9108 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= -31.2655 YY= -31.2655 ZZ= -31.2655 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= 1.9786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.7732 YYYY= -246.7732 ZZZZ= -246.7732 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3772 XXZZ= -74.3772 YYZZ= -74.3772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627260011972D+02 E-N=-1.693670413911D+03 KE= 4.978566834887D+02 Symmetry A KE= 2.853340253057D+02 Symmetry B1 KE= 7.084088606101D+01 Symmetry B2 KE= 7.084088606101D+01 Symmetry B3 KE= 7.084088606101D+01 Exact polarizability: 60.503 0.000 60.503 0.000 0.000 60.503 Approx polarizability: 83.268 0.000 83.268 0.000 0.000 83.268 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 --- -0.0032 -0.0025 0.0013 23.0338 23.0338 23.0338 Low frequencies --- 159.9106 194.7442 194.7442 Diagonal vibrational polarizability: 3.5326082 3.5326082 3.5326082 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 159.9106 194.7442 194.7442 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 0.02 -0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 -0.01 0.04 0.00 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 -0.01 0.01 -0.02 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 -0.02 0.03 -0.02 -0.02 0.28 -0.28 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.30 0.00 0.30 0.00 -0.04 -0.01 7 1 0.20 -0.20 0.00 -0.28 0.28 0.02 0.02 -0.02 -0.02 8 1 0.00 0.20 0.20 0.02 -0.28 -0.28 0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.01 10 1 0.00 0.20 -0.20 0.02 0.29 -0.28 0.02 0.02 -0.02 11 1 0.20 0.00 0.20 0.30 0.00 0.30 0.00 0.04 0.00 12 1 -0.20 -0.20 0.00 -0.28 -0.29 0.02 0.02 0.02 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 14 1 0.00 -0.20 -0.20 -0.02 -0.02 -0.02 -0.02 -0.28 -0.28 15 1 -0.20 0.00 0.20 0.00 -0.04 0.00 -0.30 0.00 0.30 16 1 0.20 0.20 0.00 -0.02 -0.02 -0.02 0.28 0.28 0.02 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 -- 194.7442 222.9544 222.9545 Red. masses -- 1.0255 2.3407 2.3407 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 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.08 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.22 0.22 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.08 9 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 10 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.08 11 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 14 1 0.03 -0.21 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.08 15 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 16 1 0.22 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 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 -- 270.8762 270.8762 270.8762 Red. masses -- 2.4764 2.4764 2.4764 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7724 1.7724 1.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.09 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.15 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 10 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.05 -0.14 0.04 11 1 0.01 0.25 0.00 -0.18 0.01 -0.18 0.10 -0.27 -0.10 12 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 13 6 0.10 0.05 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 14 1 0.19 0.06 0.20 -0.03 -0.14 -0.04 -0.31 0.14 0.04 15 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 16 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 615.1566 756.9836 756.9836 Red. masses -- 3.9077 3.5822 3.5822 Frc consts -- 0.8712 1.2094 1.2094 IR Inten -- 0.0000 4.2513 4.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.07 -0.01 -0.07 0.18 0.19 0.17 2 1 0.14 0.14 0.14 -0.19 -0.25 -0.19 0.15 0.13 0.15 3 1 0.14 0.14 0.14 0.08 -0.03 0.05 0.22 0.19 0.22 4 1 0.14 0.14 0.14 0.05 -0.04 0.07 0.21 0.18 0.22 5 6 -0.15 -0.15 0.15 -0.13 -0.07 0.11 0.01 0.02 -0.07 6 1 -0.14 -0.14 0.14 -0.19 -0.27 0.24 0.14 0.10 -0.02 7 1 -0.14 -0.14 0.14 -0.04 -0.15 0.09 -0.09 -0.12 0.17 8 1 -0.14 -0.14 0.14 0.04 -0.04 -0.03 0.17 0.18 -0.08 9 6 0.15 -0.15 -0.15 0.10 -0.07 -0.13 -0.08 0.03 0.01 10 1 0.14 -0.14 -0.14 0.08 -0.15 -0.04 0.16 -0.11 -0.08 11 1 0.14 -0.14 -0.14 0.24 -0.27 -0.19 -0.02 0.10 0.14 12 1 0.14 -0.14 -0.14 -0.03 -0.04 0.04 -0.10 0.19 0.19 13 6 -0.15 0.15 -0.15 0.17 -0.13 0.17 0.09 -0.14 0.09 14 1 -0.14 0.14 -0.14 0.10 -0.15 0.08 0.19 -0.12 0.21 15 1 -0.14 0.14 -0.14 0.24 -0.28 0.24 -0.01 0.07 -0.01 16 1 -0.14 0.14 -0.14 0.09 -0.15 0.10 0.22 -0.13 0.20 17 15 0.00 0.00 0.00 -0.04 0.17 -0.04 -0.11 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.9836 823.5721 823.5721 Red. masses -- 3.5822 1.1712 1.1712 Frc consts -- 1.2094 0.4680 0.4680 IR Inten -- 4.2513 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.02 -0.06 0.04 -0.04 0.01 0.02 2 1 0.07 0.00 -0.06 0.23 0.33 0.20 0.02 -0.07 -0.12 3 1 -0.09 -0.15 -0.18 -0.23 -0.03 -0.20 -0.02 -0.15 -0.13 4 1 0.19 0.16 0.10 -0.13 0.03 -0.20 0.20 0.15 0.12 5 6 0.14 0.18 -0.14 -0.02 -0.01 -0.04 0.04 -0.06 -0.02 6 1 0.08 0.03 -0.07 0.12 0.07 0.02 0.20 0.33 -0.23 7 1 0.23 0.16 -0.21 -0.12 -0.15 0.20 -0.20 0.03 0.13 8 1 0.22 0.17 -0.23 0.13 0.15 -0.02 -0.20 -0.03 0.23 9 6 0.14 -0.18 -0.14 -0.02 0.01 -0.04 0.04 0.06 -0.02 10 1 0.22 -0.17 -0.23 0.13 -0.15 -0.02 -0.20 0.03 0.23 11 1 0.07 -0.03 -0.07 0.12 -0.07 0.02 0.20 -0.33 -0.23 12 1 0.23 -0.16 -0.21 -0.12 0.15 0.20 -0.20 -0.03 0.13 13 6 -0.03 0.00 0.04 0.02 0.06 0.04 -0.04 -0.01 0.02 14 1 0.19 -0.16 0.10 -0.13 -0.03 -0.20 0.20 -0.15 0.12 15 1 0.07 0.00 -0.06 0.23 -0.33 0.20 0.02 0.07 -0.12 16 1 -0.09 0.15 -0.18 -0.23 0.03 -0.20 -0.02 0.15 -0.13 17 15 -0.13 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.5721 973.3369 973.3369 Red. masses -- 1.1712 1.2990 1.2990 Frc consts -- 0.4680 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.06 0.00 -0.06 -0.03 0.07 -0.03 2 1 -0.11 0.00 0.11 -0.10 0.00 0.10 -0.19 -0.26 -0.19 3 1 0.11 0.21 0.24 0.12 0.22 0.23 0.18 0.01 0.13 4 1 -0.24 -0.21 -0.11 -0.23 -0.22 -0.12 0.13 0.01 0.18 5 6 0.04 0.00 0.04 -0.06 0.00 -0.06 0.03 -0.07 -0.03 6 1 -0.11 0.00 -0.11 0.10 0.00 0.10 0.19 0.26 -0.19 7 1 0.11 0.21 -0.24 -0.12 -0.22 0.23 -0.18 -0.01 0.13 8 1 -0.24 -0.21 0.11 0.23 0.22 -0.12 -0.13 -0.01 0.18 9 6 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.03 -0.07 0.03 10 1 0.24 -0.21 -0.11 -0.23 0.22 0.12 0.13 -0.01 -0.18 11 1 0.11 0.00 0.11 -0.10 0.00 -0.10 -0.19 0.26 0.19 12 1 -0.11 0.21 0.24 0.12 -0.22 -0.23 0.18 -0.01 -0.13 13 6 -0.04 0.00 0.04 -0.06 0.00 0.06 0.03 0.07 0.03 14 1 0.24 -0.21 0.11 0.23 -0.22 0.12 -0.13 0.01 -0.18 15 1 0.11 0.00 -0.11 0.10 0.00 -0.10 0.19 -0.26 0.19 16 1 -0.11 0.21 -0.24 -0.12 0.22 -0.23 -0.18 0.01 -0.13 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 -- 1013.3285 1013.3285 1013.3285 Red. masses -- 1.5944 1.5944 1.5944 Frc consts -- 0.9646 0.9646 0.9646 IR Inten -- 77.7949 77.7949 77.7949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.02 0.04 -0.03 0.04 2 1 0.14 0.00 -0.14 -0.18 -0.24 -0.18 0.14 0.19 0.14 3 1 -0.13 -0.27 -0.27 0.21 0.00 0.15 -0.10 0.03 -0.05 4 1 0.27 0.27 0.12 0.15 0.01 0.22 -0.05 0.03 -0.10 5 6 -0.04 0.03 0.04 -0.03 0.08 0.02 0.07 0.01 0.07 6 1 -0.15 -0.21 0.15 -0.16 -0.23 0.18 -0.15 -0.01 -0.13 7 1 0.11 -0.03 -0.06 0.20 -0.01 -0.13 0.14 0.27 -0.28 8 1 0.06 -0.03 -0.11 0.17 0.03 -0.22 -0.26 -0.26 0.11 9 6 -0.04 -0.03 0.04 0.02 0.08 -0.03 0.07 0.01 0.07 10 1 0.06 0.03 -0.11 -0.13 -0.01 0.20 -0.28 0.27 0.14 11 1 -0.16 0.21 0.15 0.18 -0.23 -0.16 -0.13 -0.02 -0.15 12 1 0.12 0.03 -0.06 -0.22 0.03 0.17 0.11 -0.27 -0.26 13 6 -0.07 0.00 0.07 0.02 0.08 0.02 0.04 0.04 0.04 14 1 0.27 -0.27 0.13 -0.14 0.01 -0.20 -0.07 -0.03 -0.13 15 1 0.14 0.00 -0.14 0.16 -0.22 0.16 0.16 -0.22 0.17 16 1 -0.12 0.27 -0.27 -0.20 0.01 -0.15 -0.13 -0.03 -0.07 17 15 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9393 1361.9393 1361.9393 Red. masses -- 1.2057 1.2057 1.2057 Frc consts -- 1.3177 1.3177 1.3177 IR Inten -- 21.1574 21.1574 21.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 -0.01 -0.01 0.00 0.04 0.05 0.04 2 1 0.13 0.32 0.13 0.03 0.04 0.00 -0.12 -0.28 -0.12 3 1 0.15 0.13 0.31 0.02 0.01 0.04 -0.11 -0.13 -0.28 4 1 0.31 0.12 0.15 0.04 0.03 0.01 -0.28 -0.13 -0.11 5 6 0.00 0.01 -0.01 -0.06 -0.05 0.06 0.03 0.04 -0.03 6 1 0.00 -0.05 0.04 0.16 0.36 -0.15 -0.10 -0.21 0.09 7 1 -0.01 -0.03 0.05 0.16 0.15 -0.36 -0.08 -0.10 0.22 8 1 -0.05 -0.01 0.03 0.36 0.15 -0.16 -0.22 -0.11 0.08 9 6 0.00 0.00 0.00 -0.05 0.05 0.05 -0.04 0.05 0.04 10 1 0.00 -0.02 0.01 0.33 -0.13 -0.15 0.27 -0.12 -0.10 11 1 0.02 -0.01 0.01 0.14 -0.33 -0.14 0.11 -0.26 -0.12 12 1 0.01 0.00 -0.01 0.15 -0.13 -0.33 0.10 -0.13 -0.27 13 6 -0.06 0.06 -0.06 0.00 0.00 0.00 -0.03 0.04 -0.03 14 1 0.37 -0.15 0.17 0.00 -0.01 0.00 0.20 -0.10 0.07 15 1 0.16 -0.37 0.16 0.02 -0.01 -0.01 0.09 -0.20 0.09 16 1 0.17 -0.15 0.37 0.01 0.01 0.01 0.07 -0.10 0.20 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 -- 1389.0919 1454.1944 1454.1944 Red. masses -- 1.1846 1.0489 1.0489 Frc consts -- 1.3468 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.01 0.00 0.02 -0.02 0.03 -0.01 2 1 -0.11 -0.24 -0.11 0.17 -0.02 -0.19 0.09 0.20 0.06 3 1 -0.11 -0.11 -0.24 0.10 -0.02 0.11 0.25 -0.31 -0.09 4 1 -0.24 -0.11 -0.11 -0.09 0.09 -0.15 -0.11 -0.30 0.22 5 6 -0.04 -0.04 0.04 0.01 -0.03 -0.02 0.02 0.00 0.01 6 1 0.11 0.24 -0.11 -0.05 -0.20 0.10 -0.19 -0.02 -0.17 7 1 0.11 0.11 -0.24 -0.22 0.30 -0.11 -0.15 0.09 0.09 8 1 0.24 0.11 -0.11 0.09 0.31 0.25 0.11 -0.02 -0.10 9 6 0.04 -0.04 -0.04 0.01 0.03 -0.02 0.02 0.00 0.01 10 1 -0.24 0.11 0.11 0.09 -0.31 0.25 0.11 0.02 -0.10 11 1 -0.11 0.24 0.11 -0.06 0.20 0.09 -0.19 0.02 -0.17 12 1 -0.11 0.11 0.24 -0.22 -0.30 -0.11 -0.15 -0.09 0.09 13 6 -0.04 0.04 -0.04 -0.01 0.00 0.02 -0.02 -0.03 -0.01 14 1 0.24 -0.11 0.11 -0.09 -0.09 -0.15 -0.11 0.30 0.22 15 1 0.11 -0.24 0.11 0.17 0.02 -0.19 0.10 -0.20 0.05 16 1 0.11 -0.11 0.24 0.10 0.02 0.11 0.25 0.31 -0.09 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 -- 1454.1944 1461.6684 1461.6684 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3130 1.3130 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 2 1 0.26 0.00 -0.26 0.25 0.00 -0.25 -0.07 -0.17 -0.07 3 1 0.18 -0.08 0.14 0.18 -0.07 0.14 -0.19 0.25 0.08 4 1 -0.14 0.07 -0.18 -0.14 0.07 -0.18 0.08 0.25 -0.19 5 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.02 0.01 6 1 0.26 0.00 0.26 -0.25 0.00 -0.25 0.07 0.17 -0.07 7 1 0.18 -0.08 -0.14 -0.18 0.07 0.14 0.19 -0.25 0.08 8 1 -0.14 0.07 0.18 0.14 -0.07 -0.18 -0.08 -0.25 -0.19 9 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 10 1 0.14 0.08 -0.18 -0.14 -0.07 0.18 0.08 -0.25 0.19 11 1 -0.26 0.00 -0.26 0.25 0.00 0.25 -0.07 0.17 0.07 12 1 -0.18 -0.07 0.14 0.18 0.07 -0.14 -0.19 -0.25 -0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 14 1 0.14 0.08 0.18 0.14 0.07 0.18 -0.08 0.25 0.19 15 1 -0.26 0.00 0.26 -0.25 0.00 0.25 0.07 -0.17 0.07 16 1 -0.18 -0.07 -0.14 -0.18 -0.07 -0.14 0.19 0.25 -0.08 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 -- 1481.1622 1481.1622 1481.1622 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5195 25.5195 25.5195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 0.05 0.12 0.04 -0.08 -0.18 -0.07 3 1 -0.22 0.07 -0.18 0.13 -0.20 -0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 -0.08 -0.20 0.13 0.08 0.24 -0.18 5 6 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 -0.04 -0.11 0.04 0.31 0.01 0.30 -0.06 -0.18 0.09 7 1 -0.12 0.18 -0.07 0.24 -0.09 -0.18 -0.18 0.25 -0.09 8 1 0.07 0.18 0.12 -0.19 0.07 0.22 0.07 0.25 0.20 9 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.01 10 1 0.08 -0.19 0.13 -0.18 -0.09 0.24 -0.08 0.24 -0.17 11 1 -0.04 0.11 0.05 0.30 0.01 0.31 0.09 -0.18 -0.06 12 1 -0.12 -0.19 -0.08 0.22 0.07 -0.19 0.20 0.25 0.07 13 6 0.02 0.00 -0.02 0.00 -0.02 0.00 -0.01 -0.02 -0.01 14 1 0.18 0.08 0.23 -0.07 0.17 0.11 -0.08 0.26 0.20 15 1 -0.31 0.00 0.31 0.04 -0.10 0.04 0.07 -0.19 0.08 16 1 -0.23 -0.08 -0.18 0.12 0.17 -0.07 0.19 0.26 -0.08 17 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.8016 3063.8016 3063.8016 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7136 5.7136 5.7136 IR Inten -- 4.8906 4.8906 4.8906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.17 0.18 -0.17 0.23 -0.23 0.23 0.00 0.00 0.00 3 1 -0.17 -0.17 0.17 0.23 0.23 -0.24 0.00 0.00 0.00 4 1 0.17 -0.17 -0.17 -0.24 0.23 0.23 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.17 0.17 0.17 0.00 0.00 0.00 -0.23 0.24 0.23 7 1 -0.16 -0.16 -0.17 -0.01 -0.01 -0.01 -0.23 -0.23 -0.24 8 1 0.17 -0.16 0.16 0.00 0.00 0.00 0.24 -0.23 0.23 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.17 -0.16 -0.16 -0.01 -0.01 -0.01 0.24 0.24 0.24 11 1 0.17 0.17 -0.17 0.00 0.00 0.00 -0.23 -0.24 0.23 12 1 0.16 -0.16 0.17 0.00 0.00 0.00 -0.24 0.24 -0.24 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 1 -0.16 -0.16 0.16 -0.24 -0.24 0.24 0.00 0.00 0.00 15 1 0.16 0.17 0.16 0.23 0.24 0.23 0.00 0.00 0.00 16 1 0.16 -0.16 -0.16 0.24 -0.24 -0.24 0.00 0.00 0.00 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 -- 3065.9263 3157.1474 3157.1474 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7227 6.4941 6.4941 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 0.00 -0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 0.01 0.00 -0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 -0.01 0.00 -0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 9 6 0.01 -0.01 -0.01 0.03 0.00 0.03 -0.02 -0.04 0.02 10 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 11 1 -0.17 -0.17 0.17 0.01 0.00 0.01 0.24 0.23 -0.24 12 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 13 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.02 0.04 0.02 14 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 15 1 0.17 0.17 0.17 -0.01 0.00 0.01 -0.24 -0.23 -0.24 16 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.6469 3157.6469 3157.6469 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4841 6.4841 6.4841 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.02 0.00 -0.02 0.03 0.00 -0.03 2 1 -0.29 0.28 -0.29 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.15 0.14 -0.14 -0.14 -0.15 0.14 -0.20 -0.21 0.20 4 1 -0.14 0.14 0.15 -0.14 0.15 0.14 -0.20 0.21 0.20 5 6 -0.02 0.00 -0.02 -0.02 0.05 0.02 0.03 0.00 0.03 6 1 0.00 0.00 0.00 0.29 -0.28 -0.29 0.01 0.00 0.01 7 1 0.14 0.15 0.14 -0.15 -0.14 -0.14 -0.20 -0.21 -0.20 8 1 0.14 -0.15 0.14 0.14 -0.14 0.15 -0.20 0.21 -0.20 9 6 -0.02 0.00 -0.02 -0.02 -0.05 0.02 -0.03 0.00 -0.03 10 1 0.14 0.15 0.14 0.14 0.14 0.15 0.20 0.21 0.20 11 1 -0.01 0.00 0.00 0.29 0.28 -0.29 -0.01 0.00 -0.01 12 1 0.14 -0.15 0.14 -0.15 0.14 -0.14 0.20 -0.21 0.20 13 6 0.02 0.05 0.02 0.02 0.00 -0.02 -0.03 0.00 0.03 14 1 -0.14 -0.14 0.15 -0.14 -0.15 0.14 0.20 0.21 -0.20 15 1 -0.29 -0.28 -0.29 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.15 -0.14 -0.14 -0.14 0.15 0.14 0.20 -0.21 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.6208 3159.6208 3159.6208 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4970 6.4970 6.4970 IR Inten -- 3.7204 3.7204 3.7204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.02 0.03 0.00 -0.02 0.04 -0.02 2 1 -0.04 0.03 -0.03 0.17 -0.16 0.17 0.23 -0.23 0.23 3 1 0.26 0.26 -0.26 -0.03 -0.02 0.03 -0.13 -0.12 0.12 4 1 0.22 -0.23 -0.22 0.13 -0.13 -0.13 0.12 -0.11 -0.12 5 6 0.00 0.03 0.02 -0.04 0.01 -0.04 -0.02 0.04 0.02 6 1 0.17 -0.16 -0.17 0.03 -0.04 -0.04 0.23 -0.23 -0.23 7 1 -0.13 -0.13 -0.13 0.22 0.23 0.22 -0.13 -0.12 -0.12 8 1 0.03 -0.02 0.03 0.26 -0.27 0.26 0.12 -0.12 0.12 9 6 0.00 -0.03 0.02 -0.04 -0.01 -0.04 0.02 0.04 -0.02 10 1 0.02 0.02 0.03 0.26 0.26 0.26 -0.12 -0.12 -0.13 11 1 0.17 0.16 -0.16 0.03 0.03 -0.04 -0.23 -0.23 0.23 12 1 -0.13 0.13 -0.13 0.22 -0.23 0.22 0.13 -0.12 0.12 13 6 -0.04 0.01 0.04 -0.02 -0.03 0.00 0.02 0.04 0.02 14 1 0.22 0.23 -0.22 0.13 0.13 -0.13 -0.12 -0.12 0.13 15 1 -0.04 -0.04 -0.03 0.16 0.16 0.17 -0.23 -0.23 -0.23 16 1 0.26 -0.27 -0.26 -0.03 0.02 0.02 0.12 -0.11 -0.12 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 -- 545.18511 545.18511 545.18511 X 0.76429 0.00000 -0.64487 Y 0.64487 0.00000 0.76429 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15887 0.15887 0.15887 Rotational constants (GHZ): 3.31033 3.31033 3.31033 Zero-point vibrational energy 401191.1 (Joules/Mol) 95.88697 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.08 280.19 280.19 280.19 320.78 (Kelvin) 320.78 389.73 389.73 389.73 885.07 1089.13 1089.13 1089.13 1184.94 1184.94 1184.94 1400.41 1400.41 1457.95 1457.95 1457.95 1959.52 1959.52 1959.52 1998.59 2092.26 2092.26 2092.26 2103.01 2103.01 2131.06 2131.06 2131.06 4408.12 4408.12 4408.12 4411.18 4542.43 4542.43 4543.14 4543.14 4543.14 4545.98 4545.98 4545.98 Zero-point correction= 0.152806 (Hartree/Particle) Thermal correction to Energy= 0.161305 Thermal correction to Enthalpy= 0.162249 Thermal correction to Gibbs Free Energy= 0.123660 Sum of electronic and zero-point Energies= -500.674225 Sum of electronic and thermal Energies= -500.665725 Sum of electronic and thermal Enthalpies= -500.664781 Sum of electronic and thermal Free Energies= -500.703370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.220 30.249 81.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.647 Vibrational 99.443 24.287 20.131 Vibration 1 0.622 1.891 2.551 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 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.591 Vibration 8 0.675 1.727 1.591 Vibration 9 0.675 1.727 1.591 Vibration 10 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.132011D-56 -56.879390 -130.969635 Total V=0 0.254777D+14 13.406161 30.868827 Vib (Bot) 0.321831D-68 -68.492372 -157.709515 Vib (Bot) 1 0.126428D+01 0.101842 0.234499 Vib (Bot) 2 0.102592D+01 0.011112 0.025586 Vib (Bot) 3 0.102592D+01 0.011112 0.025586 Vib (Bot) 4 0.102592D+01 0.011112 0.025586 Vib (Bot) 5 0.886089D+00 -0.052523 -0.120938 Vib (Bot) 6 0.886089D+00 -0.052523 -0.120938 Vib (Bot) 7 0.713149D+00 -0.146820 -0.338065 Vib (Bot) 8 0.713149D+00 -0.146820 -0.338065 Vib (Bot) 9 0.713149D+00 -0.146820 -0.338065 Vib (Bot) 10 0.238943D+00 -0.621705 -1.431528 Vib (V=0) 0.621124D+02 1.793178 4.128946 Vib (V=0) 1 0.185956D+01 0.269409 0.620338 Vib (V=0) 2 0.164127D+01 0.215181 0.495472 Vib (V=0) 3 0.164127D+01 0.215181 0.495472 Vib (V=0) 4 0.164127D+01 0.215181 0.495472 Vib (V=0) 5 0.151742D+01 0.181107 0.417015 Vib (V=0) 6 0.151742D+01 0.181107 0.417015 Vib (V=0) 7 0.137097D+01 0.137027 0.315516 Vib (V=0) 8 0.137097D+01 0.137027 0.315516 Vib (V=0) 9 0.137097D+01 0.137027 0.315516 Vib (V=0) 10 0.105416D+01 0.022907 0.052745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120083D+05 4.079481 9.393352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056218 0.000056218 0.000056218 2 1 0.000014037 0.000007671 0.000014037 3 1 0.000014037 0.000014037 0.000007671 4 1 0.000007671 0.000014037 0.000014037 5 6 -0.000056218 -0.000056218 0.000056218 6 1 -0.000014037 -0.000007671 0.000014037 7 1 -0.000014037 -0.000014037 0.000007671 8 1 -0.000007671 -0.000014037 0.000014037 9 6 0.000056218 -0.000056218 -0.000056218 10 1 0.000007671 -0.000014037 -0.000014037 11 1 0.000014037 -0.000007671 -0.000014037 12 1 0.000014037 -0.000014037 -0.000007671 13 6 -0.000056218 0.000056218 -0.000056218 14 1 -0.000007671 0.000014037 -0.000014037 15 1 -0.000014037 0.000007671 -0.000014037 16 1 -0.000014037 0.000014037 -0.000007671 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056218 RMS 0.000029158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00723 0.00723 0.00723 0.03883 Eigenvalues --- 0.03883 0.03883 0.03925 0.05249 0.05249 Eigenvalues --- 0.05249 0.06199 0.06199 0.09889 0.09889 Eigenvalues --- 0.09889 0.10176 0.10176 0.10176 0.11146 Eigenvalues --- 0.11146 0.16006 0.16006 0.16006 0.20364 Eigenvalues --- 0.35806 0.35806 0.35806 0.56723 0.65091 Eigenvalues --- 0.65091 0.65091 0.72725 0.72725 0.72725 Eigenvalues --- 0.83544 0.83544 0.83544 0.86517 0.86517 Angle between quadratic step and forces= 43.53 degrees. ClnCor: largest displacement from symmetrization is 6.65D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 Y1 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 Z1 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 X2 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Y2 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 Z2 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 X3 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Y3 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Z3 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 X4 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 Y4 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Z4 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 X5 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 Y5 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 Z5 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 X6 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Y6 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 Z6 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 X7 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Y7 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Z7 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 X8 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 Y8 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Z8 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 X9 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 Y9 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 Z9 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 X10 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 Y10 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Z10 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 X11 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Y11 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 Z11 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 X12 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Y12 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Z12 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 X13 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 Y13 1.98131 0.00006 0.00000 0.00041 0.00041 1.98172 Z13 -1.98131 -0.00006 0.00000 -0.00041 -0.00041 -1.98172 X14 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 Y14 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Z14 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 X15 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Y15 0.80197 0.00001 0.00000 0.00048 0.00048 0.80245 Z15 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 X16 -3.18077 -0.00001 0.00000 -0.00047 -0.00047 -3.18125 Y16 3.18077 0.00001 0.00000 0.00047 0.00047 3.18125 Z16 -0.80197 -0.00001 0.00000 -0.00048 -0.00048 -0.80245 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-2.412154D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|DGP1 2|20-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||[P(CH3)4]+ frequency||1,1|C,1.048463,1.048463,1.048463|H ,1.683193,0.424383,1.683193|H,1.683193,1.683193,0.424383|H,0.424383,1. 683193,1.683193|C,-1.048463,-1.048463,1.048463|H,-1.683193,-0.424383,1 .683193|H,-1.683193,-1.683193,0.424383|H,-0.424383,-1.683193,1.683193| C,1.048463,-1.048463,-1.048463|H,0.424383,-1.683193,-1.683193|H,1.6831 93,-0.424383,-1.683193|H,1.683193,-1.683193,-0.424383|C,-1.048463,1.04 8463,-1.048463|H,-0.424383,1.683193,-1.683193|H,-1.683193,0.424383,-1. 683193|H,-1.683193,1.683193,-0.424383|P,0.,0.,0.||Version=EM64W-G09Rev D.01|State=1-A1|HF=-500.8270301|RMSD=3.446e-009|RMSF=2.916e-005|ZeroPo int=0.1528056|Thermal=0.1613048|Dipole=0.,0.,0.|DipoleDeriv=-0.2699722 ,0.0054784,0.0054784,0.0054784,-0.2699722,0.0054784,0.0054784,0.005478 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:23:36 2014.