Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106921/Gau-18228.inp" -scrdir="/home/scan-user-1/run/106921/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18229. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019845.cx1b/rwf ----------------------------------------------------------------- # 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; ----------------------- kyh12_P(CH3)4_frequency ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.81643 H 0.89017 -0.51394 2.189 H 0. 1.02788 2.189 H -0.89017 -0.51394 2.189 C 0. -1.71255 -0.60548 H 0. -1.72119 -1.69876 H 0.89017 -2.23513 -0.24512 H -0.89017 -2.23513 -0.24512 C 1.48311 0.85627 -0.60548 H 1.49059 0.86059 -1.69876 H 1.49059 1.88847 -0.24512 H 2.38076 0.34666 -0.24512 C -1.48311 0.85627 -0.60548 H -2.38076 0.34666 -0.24512 H -1.49059 1.88847 -0.24512 H -1.49059 0.86059 -1.69876 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 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816432 3 1 0 0.890167 -0.513938 2.189005 4 1 0 0.000000 1.027876 2.189005 5 1 0 -0.890167 -0.513938 2.189005 6 6 0 0.000000 -1.712549 -0.605477 7 1 0 0.000000 -1.721188 -1.698759 8 1 0 0.890167 -2.235126 -0.245123 9 1 0 -0.890167 -2.235126 -0.245123 10 6 0 1.483111 0.856274 -0.605477 11 1 0 1.490592 0.860594 -1.698759 12 1 0 1.490592 1.888470 -0.245123 13 1 0 2.380759 0.346656 -0.245123 14 6 0 -1.483111 0.856274 -0.605477 15 1 0 -2.380759 0.346656 -0.245123 16 1 0 -1.490592 1.888470 -0.245123 17 1 0 -1.490592 0.860594 -1.698759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816432 0.000000 3 H 2.418320 1.093316 0.000000 4 H 2.418320 1.093316 1.780334 0.000000 5 H 2.418320 1.093316 1.780334 1.780334 0.000000 6 C 1.816432 2.966222 3.168311 3.913957 3.168311 7 H 2.418320 3.913957 4.167080 4.761519 4.167080 8 H 2.418320 3.168311 2.981185 4.167080 3.472327 9 H 2.418320 3.168311 3.472327 4.167080 2.981185 10 C 1.816432 2.966222 3.168311 3.168311 3.913957 11 H 2.418320 3.913957 4.167080 4.167080 4.761519 12 H 2.418320 3.168311 3.472327 2.981185 4.167080 13 H 2.418320 3.168311 2.981185 3.472327 4.167080 14 C 1.816432 2.966222 3.913957 3.168311 3.168311 15 H 2.418320 3.168311 4.167080 3.472327 2.981185 16 H 2.418320 3.168311 4.167080 2.981185 3.472327 17 H 2.418320 3.913957 4.761519 4.167080 4.167080 6 7 8 9 10 6 C 0.000000 7 H 1.093316 0.000000 8 H 1.093316 1.780334 0.000000 9 H 1.093316 1.780334 1.780334 0.000000 10 C 2.966222 3.168311 3.168311 3.913957 0.000000 11 H 3.168311 2.981185 3.472327 4.167080 1.093316 12 H 3.913957 4.167080 4.167080 4.761519 1.093316 13 H 3.168311 3.472327 2.981185 4.167080 1.093316 14 C 2.966222 3.168311 3.913957 3.168311 2.966222 15 H 3.168311 3.472327 4.167080 2.981185 3.913957 16 H 3.913957 4.167080 4.761519 4.167080 3.168311 17 H 3.168311 2.981185 4.167080 3.472327 3.168311 11 12 13 14 15 11 H 0.000000 12 H 1.780334 0.000000 13 H 1.780334 1.780334 0.000000 14 C 3.168311 3.168311 3.913957 0.000000 15 H 4.167080 4.167080 4.761519 1.093316 0.000000 16 H 3.472327 2.981185 4.167080 1.093316 1.780334 17 H 2.981185 3.472327 4.167080 1.093316 1.780334 16 17 16 H 0.000000 17 H 1.780334 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048718 1.048718 1.048718 3 1 0 1.683451 0.424565 1.683451 4 1 0 1.683451 1.683451 0.424565 5 1 0 0.424565 1.683451 1.683451 6 6 0 -1.048718 -1.048718 1.048718 7 1 0 -1.683451 -1.683451 0.424565 8 1 0 -0.424565 -1.683451 1.683451 9 1 0 -1.683451 -0.424565 1.683451 10 6 0 1.048718 -1.048718 -1.048718 11 1 0 0.424565 -1.683451 -1.683451 12 1 0 1.683451 -0.424565 -1.683451 13 1 0 1.683451 -1.683451 -0.424565 14 6 0 -1.048718 1.048718 -1.048718 15 1 0 -1.683451 1.683451 -0.424565 16 1 0 -0.424565 1.683451 -1.683451 17 1 0 -1.683451 0.424565 -1.683451 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088850 3.3088850 3.3088850 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 262.6750531794 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 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) = -500.827030362 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 0.10545193D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+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= 4.73D-04 4.38D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.54D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.53D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73299 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57877 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10155 -0.05102 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29673 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46736 0.46736 0.46736 0.47400 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57689 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71103 0.71617 0.71617 0.71617 0.74109 Alpha virt. eigenvalues -- 0.74109 0.81613 0.81613 0.81613 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23839 1.30725 1.30725 1.50579 1.50579 Alpha virt. eigenvalues -- 1.50579 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87425 1.87425 1.88000 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93266 1.93266 1.93266 1.96536 Alpha virt. eigenvalues -- 1.96536 1.96536 2.14684 2.14684 2.14684 Alpha virt. eigenvalues -- 2.19111 2.19111 2.19111 2.19411 2.19411 Alpha virt. eigenvalues -- 2.41953 2.47497 2.47497 2.47497 2.61132 Alpha virt. eigenvalues -- 2.61132 2.65363 2.65363 2.65363 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95821 3.00650 3.00650 Alpha virt. eigenvalues -- 3.00650 3.22454 3.22454 3.22454 3.24328 Alpha virt. eigenvalues -- 3.24328 3.25152 3.25152 3.25152 3.34971 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.151126 0.345258 -0.021442 -0.021442 -0.021442 0.345258 2 C 0.345258 5.135705 0.377511 0.377511 0.377511 -0.032263 3 H -0.021442 0.377511 0.484059 -0.016358 -0.016358 -0.001795 4 H -0.021442 0.377511 -0.016358 0.484059 -0.016358 0.001668 5 H -0.021442 0.377511 -0.016358 -0.016358 0.484059 -0.001795 6 C 0.345258 -0.032263 -0.001795 0.001668 -0.001795 5.135705 7 H -0.021442 0.001668 0.000006 -0.000029 0.000006 0.377511 8 H -0.021442 -0.001795 0.000785 0.000006 -0.000137 0.377511 9 H -0.021442 -0.001795 -0.000137 0.000006 0.000785 0.377511 10 C 0.345258 -0.032263 -0.001795 -0.001795 0.001668 -0.032263 11 H -0.021442 0.001668 0.000006 0.000006 -0.000029 -0.001795 12 H -0.021442 -0.001795 -0.000137 0.000785 0.000006 0.001668 13 H -0.021442 -0.001795 0.000785 -0.000137 0.000006 -0.001795 14 C 0.345258 -0.032263 0.001668 -0.001795 -0.001795 -0.032263 15 H -0.021442 -0.001795 0.000006 -0.000137 0.000785 -0.001795 16 H -0.021442 -0.001795 0.000006 0.000785 -0.000137 0.001668 17 H -0.021442 0.001668 -0.000029 0.000006 0.000006 -0.001795 7 8 9 10 11 12 1 P -0.021442 -0.021442 -0.021442 0.345258 -0.021442 -0.021442 2 C 0.001668 -0.001795 -0.001795 -0.032263 0.001668 -0.001795 3 H 0.000006 0.000785 -0.000137 -0.001795 0.000006 -0.000137 4 H -0.000029 0.000006 0.000006 -0.001795 0.000006 0.000785 5 H 0.000006 -0.000137 0.000785 0.001668 -0.000029 0.000006 6 C 0.377511 0.377511 0.377511 -0.032263 -0.001795 0.001668 7 H 0.484059 -0.016358 -0.016358 -0.001795 0.000785 0.000006 8 H -0.016358 0.484059 -0.016358 -0.001795 -0.000137 0.000006 9 H -0.016358 -0.016358 0.484059 0.001668 0.000006 -0.000029 10 C -0.001795 -0.001795 0.001668 5.135705 0.377511 0.377511 11 H 0.000785 -0.000137 0.000006 0.377511 0.484059 -0.016358 12 H 0.000006 0.000006 -0.000029 0.377511 -0.016358 0.484059 13 H -0.000137 0.000785 0.000006 0.377511 -0.016358 -0.016358 14 C -0.001795 0.001668 -0.001795 -0.032263 -0.001795 -0.001795 15 H -0.000137 0.000006 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 -0.000029 0.000006 -0.001795 -0.000137 0.000785 17 H 0.000785 0.000006 -0.000137 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021442 0.345258 -0.021442 -0.021442 -0.021442 2 C -0.001795 -0.032263 -0.001795 -0.001795 0.001668 3 H 0.000785 0.001668 0.000006 0.000006 -0.000029 4 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 5 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 6 C -0.001795 -0.032263 -0.001795 0.001668 -0.001795 7 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 8 H 0.000785 0.001668 0.000006 -0.000029 0.000006 9 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 10 C 0.377511 -0.032263 0.001668 -0.001795 -0.001795 11 H -0.016358 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016358 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484059 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135705 0.377511 0.377511 0.377511 15 H -0.000029 0.377511 0.484059 -0.016358 -0.016358 16 H 0.000006 0.377511 -0.016358 0.484059 -0.016358 17 H 0.000006 0.377511 -0.016358 -0.016358 0.484059 Mulliken charges: 1 1 P 0.725138 2 C -0.510943 3 H 0.193219 4 H 0.193219 5 H 0.193219 6 C -0.510943 7 H 0.193219 8 H 0.193219 9 H 0.193219 10 C -0.510943 11 H 0.193219 12 H 0.193219 13 H 0.193219 14 C -0.510943 15 H 0.193219 16 H 0.193219 17 H 0.193219 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725138 2 C 0.068715 6 C 0.068715 10 C 0.068715 14 C 0.068715 APT charges: 1 1 P 1.252764 2 C -0.269614 3 H 0.068808 4 H 0.068808 5 H 0.068808 6 C -0.269614 7 H 0.068808 8 H 0.068808 9 H 0.068808 10 C -0.269614 11 H 0.068808 12 H 0.068808 13 H 0.068808 14 C -0.269614 15 H 0.068808 16 H 0.068808 17 H 0.068808 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252764 2 C -0.063191 6 C -0.063191 10 C -0.063191 14 C -0.063191 Electronic spatial extent (au): = 603.1268 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= -31.2644 YY= -31.2644 ZZ= -31.2644 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= 1.9822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8644 YYYY= -246.8644 ZZZZ= -246.8644 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4024 XXZZ= -74.4024 YYZZ= -74.4024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750531794D+02 E-N=-1.693566815920D+03 KE= 4.978536115237D+02 Symmetry A KE= 2.853338800233D+02 Symmetry B1 KE= 7.083991050013D+01 Symmetry B2 KE= 7.083991050013D+01 Symmetry B3 KE= 7.083991050013D+01 Exact polarizability: 60.524 0.000 60.524 0.000 0.000 60.524 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 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 0.0012 0.0023 25.1857 25.1857 25.1858 Low frequencies --- 161.0510 195.5875 195.5875 Diagonal vibrational polarizability: 3.5289166 3.5289167 3.5289166 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 -- 161.0510 195.5874 195.5874 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 3 1 0.20 0.00 -0.20 0.18 0.03 -0.19 -0.23 0.02 0.23 4 1 -0.20 0.20 0.00 -0.19 0.19 -0.03 0.20 -0.20 0.00 5 1 0.00 -0.20 0.20 0.00 -0.16 0.16 -0.03 0.23 -0.22 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 7 1 0.20 -0.20 0.00 -0.22 0.23 0.03 -0.17 0.17 0.00 8 1 0.00 0.20 0.20 0.00 -0.20 -0.20 0.03 -0.20 -0.20 9 1 -0.20 0.00 -0.20 0.23 0.02 0.23 0.20 -0.03 0.19 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 11 1 0.00 0.20 -0.20 0.00 0.21 -0.21 0.03 0.19 -0.19 12 1 0.20 0.00 0.20 0.23 -0.02 0.24 0.19 0.03 0.18 13 1 -0.20 -0.20 0.00 -0.23 -0.23 0.03 -0.16 -0.16 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.19 -0.20 -0.03 0.21 0.21 0.00 16 1 0.00 -0.20 -0.20 0.00 0.17 0.17 -0.03 -0.24 -0.23 17 1 -0.20 0.00 0.20 0.19 -0.03 -0.19 -0.24 -0.02 0.24 4 5 6 T1 E E Frequencies -- 195.5874 223.0670 223.0670 Red. masses -- 1.0255 2.3416 2.3416 Frc consts -- 0.0231 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.05 0.14 -0.09 0.13 -0.03 -0.11 3 1 -0.19 0.00 0.19 0.03 0.29 -0.03 0.17 -0.05 -0.17 4 1 0.22 -0.22 -0.03 -0.13 0.13 -0.19 0.11 -0.11 -0.22 5 1 0.03 0.22 -0.22 -0.10 0.16 -0.16 0.28 0.06 -0.06 6 6 0.01 0.00 0.01 0.05 -0.14 -0.09 -0.13 0.03 -0.11 7 1 0.21 -0.21 0.03 0.13 -0.13 -0.19 -0.11 0.11 -0.22 8 1 0.03 0.21 0.21 0.10 -0.16 -0.16 -0.28 -0.06 -0.06 9 1 -0.18 0.00 -0.18 -0.03 -0.29 -0.03 -0.17 0.05 -0.17 10 6 -0.01 0.00 -0.01 -0.05 -0.14 0.09 0.13 0.03 0.11 11 1 -0.03 0.21 -0.21 -0.10 -0.16 0.16 0.28 -0.06 0.06 12 1 0.19 0.00 0.19 0.03 -0.29 0.03 0.17 0.05 0.17 13 1 -0.21 -0.21 -0.03 -0.13 -0.13 0.19 0.11 0.11 0.22 14 6 -0.01 0.00 0.01 0.05 0.14 0.09 -0.13 -0.03 0.11 15 1 -0.20 -0.20 0.03 0.13 0.13 0.19 -0.11 -0.11 0.22 16 1 -0.03 0.20 0.20 0.10 0.16 0.16 -0.28 0.06 0.06 17 1 0.18 0.00 -0.18 -0.03 0.29 0.03 -0.17 -0.05 0.17 7 8 9 T2 T2 T2 Frequencies -- 271.0261 271.0261 271.0261 Red. masses -- 2.4775 2.4775 2.4775 Frc consts -- 0.1072 0.1072 0.1072 IR Inten -- 1.7723 1.7723 1.7723 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.13 0.00 0.13 0.00 0.01 -0.01 0.00 0.13 2 6 0.10 -0.05 0.10 -0.04 0.11 0.09 0.10 0.09 -0.06 3 1 0.00 -0.25 0.00 -0.04 0.21 0.19 0.20 0.17 -0.08 4 1 0.20 -0.06 0.19 -0.06 0.20 0.17 0.01 -0.02 -0.27 5 1 0.19 -0.06 0.20 -0.23 0.02 0.00 0.22 0.20 -0.06 6 6 0.10 -0.05 -0.10 -0.06 0.09 -0.10 -0.09 -0.11 -0.04 7 1 0.20 -0.06 -0.19 -0.06 0.20 -0.22 0.00 -0.02 -0.23 8 1 0.19 -0.06 -0.20 -0.27 -0.02 -0.01 -0.17 -0.20 -0.06 9 1 0.00 -0.25 0.00 -0.08 0.17 -0.20 -0.19 -0.21 -0.04 10 6 -0.10 -0.05 0.10 -0.06 -0.09 -0.10 -0.09 0.11 -0.04 11 1 -0.19 -0.06 0.20 -0.27 0.02 -0.01 -0.16 0.20 -0.06 12 1 0.00 -0.25 0.00 -0.08 -0.17 -0.20 -0.19 0.21 -0.04 13 1 -0.20 -0.06 0.19 -0.06 -0.20 -0.22 0.00 0.02 -0.23 14 6 -0.10 -0.05 -0.10 -0.04 -0.11 0.09 0.10 -0.09 -0.06 15 1 -0.20 -0.06 -0.19 -0.06 -0.20 0.16 0.01 0.02 -0.27 16 1 -0.19 -0.06 -0.20 -0.23 -0.02 0.00 0.22 -0.20 -0.06 17 1 0.00 -0.25 0.00 -0.04 -0.21 0.19 0.20 -0.17 -0.08 10 11 12 A1 T2 T2 Frequencies -- 614.4421 756.3029 756.3029 Red. masses -- 3.9102 3.5895 3.5895 Frc consts -- 0.8698 1.2097 1.2097 IR Inten -- 0.0000 4.2722 4.2722 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.02 0.18 0.00 0.18 -0.02 2 6 0.15 0.15 0.15 -0.15 -0.14 -0.10 -0.11 -0.06 -0.11 3 1 0.14 0.14 0.14 -0.04 -0.06 -0.12 -0.23 -0.28 -0.22 4 1 0.14 0.14 0.14 -0.24 -0.24 -0.28 0.02 -0.07 0.01 5 1 0.14 0.14 0.14 -0.05 -0.04 -0.12 -0.02 -0.09 0.01 6 6 -0.15 -0.15 0.15 0.10 0.10 -0.05 -0.14 -0.09 0.13 7 1 -0.14 -0.14 0.14 0.22 0.22 -0.27 -0.03 -0.12 0.05 8 1 -0.14 -0.14 0.14 -0.01 -0.03 -0.07 -0.02 -0.09 0.01 9 1 -0.14 -0.14 0.14 -0.03 -0.01 -0.07 -0.23 -0.28 0.24 10 6 0.15 -0.15 -0.15 0.13 -0.12 -0.08 0.11 -0.06 -0.12 11 1 0.14 -0.14 -0.14 0.00 0.01 -0.08 0.03 -0.10 0.00 12 1 0.14 -0.14 -0.14 0.02 -0.05 -0.12 0.23 -0.28 -0.22 13 1 0.14 -0.14 -0.14 0.22 -0.24 -0.28 -0.02 -0.07 0.01 14 6 -0.15 0.15 -0.15 -0.12 0.13 -0.07 0.14 -0.09 0.14 15 1 -0.14 0.14 -0.14 -0.24 0.22 -0.28 0.03 -0.12 0.05 16 1 -0.14 0.14 -0.14 -0.05 0.02 -0.12 0.03 -0.10 0.02 17 1 -0.14 0.14 -0.14 0.01 -0.01 -0.07 0.23 -0.28 0.24 13 14 15 T2 T1 T1 Frequencies -- 756.3029 823.8033 823.8033 Red. masses -- 3.5895 1.1711 1.1711 Frc consts -- 1.2097 0.4683 0.4683 IR Inten -- 4.2722 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.11 -0.12 -0.04 0.04 0.00 0.00 0.04 -0.04 3 1 -0.10 -0.02 0.00 -0.10 -0.24 -0.20 -0.21 -0.25 -0.11 4 1 -0.08 0.02 0.00 0.10 -0.11 0.00 0.21 0.10 0.23 5 1 -0.28 -0.23 -0.22 0.24 0.11 0.20 0.01 -0.10 0.11 6 6 -0.09 -0.14 0.13 0.04 -0.04 0.00 0.00 0.04 0.04 7 1 -0.12 -0.03 0.05 -0.11 0.10 0.00 0.20 0.10 -0.23 8 1 -0.28 -0.23 0.24 -0.24 -0.11 0.21 0.00 -0.10 -0.10 9 1 -0.10 -0.03 0.02 0.11 0.25 -0.21 -0.20 -0.24 0.11 10 6 -0.09 0.14 0.13 0.04 0.04 0.00 0.00 -0.04 0.04 11 1 -0.28 0.23 0.24 -0.24 0.10 0.21 -0.01 0.11 -0.10 12 1 -0.10 0.02 0.01 0.11 -0.25 -0.21 -0.21 0.24 0.10 13 1 -0.12 0.03 0.05 -0.11 -0.10 0.01 0.21 -0.12 -0.25 14 6 -0.06 0.11 -0.12 -0.04 -0.04 0.00 0.00 -0.04 -0.04 15 1 -0.08 -0.02 0.00 0.10 0.11 -0.01 0.21 -0.11 0.25 16 1 -0.28 0.23 -0.22 0.24 -0.11 0.20 0.00 0.11 0.11 17 1 -0.10 0.02 0.01 -0.10 0.24 -0.20 -0.21 0.25 -0.11 16 17 18 T1 E E Frequencies -- 823.8033 973.4425 973.4425 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4683 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.04 -0.06 0.01 0.05 0.02 -0.06 0.04 3 1 0.11 0.01 -0.10 0.06 -0.06 -0.14 0.21 0.26 0.17 4 1 -0.11 -0.21 -0.25 -0.07 -0.21 -0.19 -0.20 -0.06 -0.18 5 1 0.24 0.21 0.10 0.25 0.21 0.15 -0.08 0.04 -0.15 6 6 -0.04 0.00 -0.04 0.06 -0.01 0.05 -0.02 0.06 0.04 7 1 -0.11 -0.21 0.25 0.07 0.21 -0.19 0.20 0.06 -0.18 8 1 0.24 0.21 -0.10 -0.25 -0.21 0.15 0.08 -0.04 -0.15 9 1 0.11 0.01 0.10 -0.06 0.06 -0.14 -0.21 -0.26 0.17 10 6 0.04 0.00 0.04 -0.06 -0.01 -0.05 0.02 0.06 -0.04 11 1 -0.24 0.20 0.11 0.25 -0.21 -0.15 -0.08 -0.04 0.15 12 1 -0.10 -0.01 -0.11 0.06 0.06 0.14 0.21 -0.26 -0.17 13 1 0.10 -0.20 -0.23 -0.07 0.21 0.19 -0.20 0.06 0.18 14 6 0.04 0.00 -0.04 0.06 0.01 -0.05 -0.02 -0.06 -0.04 15 1 0.10 -0.20 0.23 0.07 -0.21 0.19 0.20 -0.06 0.18 16 1 -0.24 0.20 -0.11 -0.25 0.21 -0.15 0.08 0.04 0.15 17 1 -0.10 -0.01 0.11 -0.06 -0.06 0.14 -0.21 0.26 -0.17 19 20 21 T2 T2 T2 Frequencies -- 1013.3425 1013.3425 1013.3425 Red. masses -- 1.5930 1.5930 1.5930 Frc consts -- 0.9638 0.9638 0.9638 IR Inten -- 77.7048 77.7048 77.7048 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.00 0.09 0.09 0.00 0.03 0.00 0.09 0.00 2 6 0.05 0.01 -0.08 -0.07 0.03 -0.01 0.02 -0.08 0.02 3 1 -0.19 -0.08 0.07 -0.09 -0.20 -0.20 0.16 0.22 0.16 4 1 0.16 0.23 0.27 0.06 -0.13 -0.05 -0.21 -0.01 -0.15 5 1 -0.22 -0.26 -0.07 0.16 0.08 0.16 -0.15 -0.01 -0.20 6 6 0.01 -0.03 -0.06 -0.08 0.01 -0.05 0.02 -0.08 -0.02 7 1 -0.15 -0.08 0.16 -0.06 -0.26 0.22 -0.21 -0.02 0.16 8 1 0.05 0.13 0.05 0.27 0.23 -0.17 -0.14 0.00 0.20 9 1 0.20 0.19 -0.08 0.06 -0.09 0.20 0.17 0.23 -0.16 10 6 0.01 0.03 -0.07 -0.08 -0.01 -0.05 -0.02 -0.08 0.02 11 1 0.05 -0.13 0.06 0.26 -0.23 -0.15 0.16 -0.02 -0.21 12 1 0.20 -0.19 -0.09 0.07 0.08 0.19 -0.16 0.23 0.17 13 1 -0.16 0.08 0.16 -0.08 0.26 0.23 0.20 0.00 -0.14 14 6 0.05 -0.01 -0.08 -0.06 -0.03 -0.01 -0.02 -0.08 -0.02 15 1 0.16 -0.23 0.27 0.05 0.13 -0.06 0.21 -0.01 0.15 16 1 -0.22 0.26 -0.07 0.16 -0.08 0.15 0.15 -0.01 0.21 17 1 -0.19 0.08 0.07 -0.08 0.18 -0.19 -0.17 0.24 -0.17 22 23 24 T2 T2 T2 Frequencies -- 1361.8748 1361.8748 1361.8748 Red. masses -- 1.2054 1.2054 1.2054 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0292 21.0292 21.0292 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 3 1 -0.11 -0.24 -0.09 -0.11 -0.25 -0.11 -0.09 -0.25 -0.12 4 1 -0.11 -0.09 -0.24 -0.10 -0.12 -0.26 -0.11 -0.11 -0.24 5 1 -0.23 -0.10 -0.10 -0.26 -0.12 -0.10 -0.25 -0.09 -0.12 6 6 0.04 0.04 -0.04 0.04 0.04 -0.04 -0.04 -0.04 0.04 7 1 -0.11 -0.09 0.24 -0.10 -0.12 0.25 0.11 0.11 -0.24 8 1 -0.23 -0.10 0.10 -0.25 -0.12 0.10 0.25 0.09 -0.12 9 1 -0.11 -0.24 0.09 -0.11 -0.25 0.11 0.09 0.25 -0.12 10 6 0.04 -0.04 -0.04 -0.04 0.04 0.04 -0.04 0.04 0.04 11 1 -0.25 0.11 0.11 0.24 -0.11 -0.09 0.24 -0.09 -0.12 12 1 -0.12 0.26 0.10 0.10 -0.23 -0.10 0.09 -0.24 -0.12 13 1 -0.12 0.10 0.26 0.09 -0.11 -0.24 0.11 -0.11 -0.24 14 6 0.04 -0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 0.04 15 1 -0.12 0.10 -0.25 0.09 -0.11 0.23 -0.11 0.11 -0.24 16 1 -0.25 0.11 -0.11 0.24 -0.11 0.09 -0.25 0.09 -0.12 17 1 -0.12 0.25 -0.10 0.10 -0.23 0.10 -0.09 0.25 -0.12 25 26 27 A1 T1 T1 Frequencies -- 1389.0370 1454.2577 1454.2577 Red. masses -- 1.1844 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 0.00 -0.02 0.02 -0.02 0.02 0.00 3 1 0.11 0.24 0.11 0.07 -0.14 -0.18 0.18 0.14 -0.07 4 1 0.11 0.11 0.24 -0.07 0.18 0.14 0.25 -0.26 0.00 5 1 0.24 0.11 0.11 0.00 0.25 -0.25 -0.14 -0.18 0.08 6 6 0.04 0.04 -0.04 0.00 -0.02 -0.02 0.02 -0.02 0.00 7 1 -0.11 -0.11 0.24 -0.08 0.18 -0.14 -0.26 0.26 0.00 8 1 -0.24 -0.11 0.11 0.00 0.26 0.26 0.14 0.18 0.07 9 1 -0.11 -0.24 0.11 0.07 -0.14 0.18 -0.18 -0.14 -0.08 10 6 -0.04 0.04 0.04 0.00 0.02 -0.02 0.02 0.02 0.00 11 1 0.24 -0.11 -0.11 0.00 -0.26 0.26 0.14 -0.18 0.07 12 1 0.11 -0.24 -0.11 0.07 0.14 0.18 -0.18 0.14 -0.07 13 1 0.11 -0.11 -0.24 -0.08 -0.18 -0.14 -0.25 -0.25 0.00 14 6 0.04 -0.04 0.04 0.00 0.02 0.02 -0.02 -0.02 0.00 15 1 -0.11 0.11 -0.24 -0.07 -0.18 0.14 0.26 0.26 0.00 16 1 -0.24 0.11 -0.11 0.00 -0.26 -0.26 -0.14 0.18 0.07 17 1 -0.11 0.24 -0.11 0.08 0.14 -0.18 0.18 -0.14 -0.08 28 29 30 T1 E E Frequencies -- 1454.2577 1461.7244 1461.7244 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3070 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.01 -0.02 0.01 3 1 -0.26 0.00 0.26 -0.25 0.01 0.26 -0.08 -0.17 -0.05 4 1 -0.18 0.08 -0.14 -0.17 0.06 -0.15 -0.20 0.26 0.07 5 1 0.14 -0.07 0.18 0.14 -0.09 0.20 0.09 0.25 -0.18 6 6 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.01 0.02 0.01 7 1 -0.18 0.07 0.14 0.17 -0.06 -0.15 0.20 -0.26 0.07 8 1 0.14 -0.08 -0.18 -0.14 0.09 0.20 -0.09 -0.25 -0.18 9 1 -0.25 0.00 -0.26 0.25 -0.01 0.26 0.08 0.17 -0.05 10 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.01 0.02 -0.01 11 1 -0.14 -0.07 0.18 0.14 0.09 -0.20 0.09 -0.25 0.18 12 1 0.26 0.00 0.26 -0.25 -0.01 -0.26 -0.08 0.17 0.05 13 1 0.18 0.08 -0.14 -0.17 -0.06 0.15 -0.20 -0.26 -0.07 14 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.02 -0.01 15 1 0.18 0.07 0.14 0.17 0.06 0.15 0.20 0.26 -0.07 16 1 -0.14 -0.08 -0.18 -0.14 -0.09 -0.20 -0.09 0.25 0.18 17 1 0.25 0.00 -0.25 0.25 0.01 -0.26 0.08 -0.17 0.05 31 32 33 T2 T2 T2 Frequencies -- 1481.2013 1481.2013 1481.2013 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5190 25.5190 25.5190 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.01 0.02 0.01 -0.02 -0.01 0.01 -0.02 0.01 3 1 0.26 -0.04 -0.29 -0.17 -0.10 0.09 -0.07 -0.18 -0.08 4 1 0.16 0.00 0.20 -0.21 0.20 -0.01 -0.18 0.25 0.08 5 1 -0.13 0.15 -0.25 0.15 0.13 -0.01 0.07 0.25 -0.19 6 6 0.00 0.02 0.01 0.02 -0.01 0.02 0.01 -0.02 -0.01 7 1 0.02 -0.14 0.15 -0.26 0.15 0.13 -0.19 0.25 -0.07 8 1 0.01 -0.21 -0.21 0.20 0.01 -0.15 0.08 0.24 0.18 9 1 -0.09 0.10 -0.17 -0.30 -0.05 -0.26 -0.08 -0.18 0.07 10 6 0.01 -0.02 0.01 0.02 0.01 0.02 -0.01 -0.02 0.01 11 1 0.01 0.19 -0.20 0.20 -0.01 -0.15 -0.08 0.25 -0.19 12 1 -0.09 -0.09 -0.17 -0.30 0.05 -0.26 0.07 -0.18 -0.08 13 1 0.01 0.13 0.14 -0.26 -0.15 0.13 0.19 0.25 0.08 14 6 -0.02 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 15 1 0.15 -0.01 0.20 -0.21 -0.20 -0.01 0.19 0.25 -0.07 16 1 -0.13 -0.16 -0.26 0.15 -0.13 -0.01 -0.08 0.24 0.18 17 1 0.26 0.05 -0.30 -0.17 0.10 0.09 0.08 -0.18 0.07 34 35 36 T2 T2 T2 Frequencies -- 3063.4029 3063.4029 3063.4029 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7120 5.7120 5.7120 IR Inten -- 4.8807 4.8807 4.8807 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 3 1 -0.16 0.16 -0.16 -0.11 0.11 -0.11 0.21 -0.21 0.21 4 1 -0.17 -0.17 0.17 -0.11 -0.11 0.11 0.21 0.21 -0.21 5 1 0.16 -0.16 -0.16 0.12 -0.11 -0.11 -0.21 0.21 0.21 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 7 1 0.17 0.17 0.17 -0.13 -0.12 -0.13 0.19 0.19 0.20 8 1 -0.17 0.17 -0.17 0.13 -0.13 0.13 -0.20 0.19 -0.19 9 1 0.17 -0.17 -0.17 -0.12 0.13 0.12 0.20 -0.20 -0.20 10 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 11 1 -0.15 -0.15 -0.15 0.22 0.21 0.21 0.12 0.12 0.12 12 1 0.15 0.15 -0.15 -0.21 -0.21 0.21 -0.13 -0.13 0.13 13 1 0.15 -0.15 0.16 -0.21 0.21 -0.21 -0.12 0.12 -0.13 14 6 0.02 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 15 1 -0.18 0.18 0.19 -0.19 0.19 0.20 -0.11 0.11 0.11 16 1 0.18 0.18 -0.18 0.20 0.20 -0.20 0.11 0.11 -0.11 17 1 -0.18 -0.18 -0.18 -0.19 -0.20 -0.19 -0.12 -0.12 -0.12 37 38 39 A1 E E Frequencies -- 3065.5225 3156.7639 3156.7639 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7211 6.4925 6.4925 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.04 0.01 0.03 -0.01 0.04 -0.03 3 1 0.17 -0.17 0.17 0.05 -0.06 0.07 0.23 -0.22 0.23 4 1 0.17 0.17 -0.17 0.16 0.17 -0.17 -0.17 -0.16 0.16 5 1 -0.17 0.17 0.17 0.22 -0.23 -0.23 0.06 -0.06 -0.07 6 6 0.01 0.01 -0.01 0.04 -0.01 0.03 0.01 -0.04 -0.03 7 1 -0.17 -0.17 -0.17 -0.16 -0.17 -0.17 0.17 0.16 0.16 8 1 0.17 -0.17 0.17 -0.22 0.23 -0.23 -0.06 0.06 -0.07 9 1 -0.17 0.17 0.17 -0.05 0.06 0.07 -0.23 0.22 0.23 10 6 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.01 -0.04 0.03 11 1 -0.17 -0.17 -0.17 0.22 0.23 0.23 0.06 0.06 0.07 12 1 0.17 0.17 -0.17 0.05 0.06 -0.07 0.23 0.22 -0.23 13 1 0.17 -0.17 0.17 0.16 -0.17 0.17 -0.17 0.16 -0.16 14 6 0.01 -0.01 0.01 0.04 0.01 -0.03 0.01 0.04 0.03 15 1 -0.17 0.17 0.17 -0.16 0.17 0.17 0.17 -0.16 -0.16 16 1 0.17 0.17 -0.17 -0.22 -0.23 0.23 -0.06 -0.06 0.07 17 1 -0.17 -0.17 -0.17 -0.05 -0.06 -0.07 -0.23 -0.22 -0.23 40 41 42 T1 T1 T1 Frequencies -- 3157.2596 3157.2596 3157.2596 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4826 6.4826 6.4826 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.03 0.03 -0.03 0.00 0.03 0.00 -0.03 3 1 -0.21 0.20 -0.20 -0.20 0.20 -0.21 0.01 0.00 -0.01 4 1 0.21 0.20 -0.20 0.01 0.00 0.00 -0.20 -0.21 0.20 5 1 0.00 -0.01 0.01 -0.20 0.20 0.21 -0.20 0.21 0.20 6 6 0.00 -0.03 -0.03 -0.03 0.03 0.00 0.03 0.00 0.03 7 1 0.21 0.20 0.20 0.00 0.01 0.00 -0.20 -0.21 -0.20 8 1 0.00 0.00 -0.01 0.20 -0.20 0.21 -0.20 0.21 -0.20 9 1 -0.21 0.20 0.20 0.20 -0.20 -0.21 0.01 0.00 0.00 10 6 0.00 0.03 -0.03 -0.03 -0.03 0.00 -0.03 0.00 -0.03 11 1 0.00 0.01 -0.01 0.20 0.20 0.21 0.20 0.21 0.20 12 1 -0.21 -0.20 0.20 0.20 0.20 -0.21 0.00 0.00 -0.01 13 1 0.21 -0.20 0.20 -0.01 0.00 0.00 0.20 -0.21 0.20 14 6 0.00 0.03 0.03 0.03 0.03 0.00 -0.03 0.00 0.03 15 1 0.21 -0.20 -0.20 0.01 0.01 0.00 0.20 -0.21 -0.20 16 1 0.00 0.01 0.00 -0.20 -0.20 0.21 0.20 0.21 -0.20 17 1 -0.21 -0.20 -0.20 -0.20 -0.20 -0.21 -0.01 0.00 0.01 43 44 45 T2 T2 T2 Frequencies -- 3159.2318 3159.2318 3159.2318 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4955 6.4955 6.4955 IR Inten -- 3.7204 3.7204 3.7204 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.02 3 1 -0.13 0.12 -0.12 -0.11 0.11 -0.12 0.24 -0.23 0.24 4 1 0.23 0.23 -0.23 -0.12 -0.13 0.12 -0.12 -0.11 0.11 5 1 0.12 -0.13 -0.12 -0.23 0.23 0.23 0.12 -0.12 -0.13 6 6 0.02 0.02 0.04 0.04 -0.02 0.02 -0.02 0.04 0.02 7 1 -0.23 -0.23 -0.23 -0.12 -0.13 -0.12 -0.12 -0.11 -0.11 8 1 -0.12 0.13 -0.12 -0.23 0.23 -0.23 0.12 -0.12 0.13 9 1 0.13 -0.12 -0.12 -0.11 0.11 0.12 0.24 -0.23 -0.24 10 6 0.02 -0.02 0.04 0.04 0.02 0.02 0.02 0.04 -0.02 11 1 -0.12 -0.13 -0.12 -0.23 -0.24 -0.24 -0.11 -0.11 -0.12 12 1 0.13 0.12 -0.12 -0.12 -0.12 0.13 -0.23 -0.22 0.23 13 1 -0.23 0.23 -0.23 -0.11 0.12 -0.11 0.13 -0.12 0.12 14 6 -0.02 0.02 0.04 0.04 0.02 -0.02 0.02 0.04 0.02 15 1 0.23 -0.23 -0.23 -0.11 0.12 0.11 0.13 -0.12 -0.12 16 1 0.12 0.13 -0.12 -0.23 -0.24 0.24 -0.11 -0.11 0.12 17 1 -0.13 -0.12 -0.12 -0.12 -0.12 -0.13 -0.23 -0.23 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42276 545.42276 545.42276 X 0.40112 0.56898 0.71789 Y 0.41364 0.58674 -0.69616 Z 0.81731 -0.57620 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) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30889 3.30889 3.30889 Zero-point vibrational energy 401179.2 (Joules/Mol) 95.88412 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.72 281.41 281.41 281.41 320.94 (Kelvin) 320.94 389.95 389.95 389.95 884.04 1088.15 1088.15 1088.15 1185.27 1185.27 1185.27 1400.56 1400.56 1457.97 1457.97 1457.97 1959.43 1959.43 1959.43 1998.51 2092.35 2092.35 2092.35 2103.09 2103.09 2131.12 2131.12 2131.12 4407.55 4407.55 4407.55 4410.60 4541.87 4541.87 4542.59 4542.59 4542.59 4545.42 4545.42 4545.42 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161294 Thermal correction to Enthalpy= 0.162238 Thermal correction to Gibbs Free Energy= 0.123667 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665736 Sum of electronic and thermal Enthalpies= -500.664792 Sum of electronic and thermal Free Energies= -500.703363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.214 30.246 81.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.436 24.285 20.092 Vibration 1 0.622 1.890 2.537 Vibration 2 0.636 1.846 2.174 Vibration 3 0.636 1.846 2.174 Vibration 4 0.636 1.846 2.174 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 0.130953D-56 -56.882883 -130.977679 Total V=0 0.251526D+14 13.400582 30.855980 Vib (Bot) 0.319044D-68 -68.496150 -157.718214 Vib (Bot) 1 0.125488D+01 0.098603 0.227042 Vib (Bot) 2 0.102117D+01 0.009099 0.020951 Vib (Bot) 3 0.102117D+01 0.009099 0.020951 Vib (Bot) 4 0.102117D+01 0.009099 0.020951 Vib (Bot) 5 0.885599D+00 -0.052763 -0.121491 Vib (Bot) 6 0.885599D+00 -0.052763 -0.121491 Vib (Bot) 7 0.712700D+00 -0.147093 -0.338695 Vib (Bot) 8 0.712700D+00 -0.147093 -0.338695 Vib (Bot) 9 0.712700D+00 -0.147093 -0.338695 Vib (Bot) 10 0.239401D+00 -0.620875 -1.429617 Vib (V=0) 0.612795D+02 1.787316 4.115446 Vib (V=0) 1 0.185083D+01 0.267366 0.615632 Vib (V=0) 2 0.163701D+01 0.214051 0.492871 Vib (V=0) 3 0.163701D+01 0.214051 0.492871 Vib (V=0) 4 0.163701D+01 0.214051 0.492871 Vib (V=0) 5 0.151700D+01 0.180985 0.416734 Vib (V=0) 6 0.151700D+01 0.180985 0.416734 Vib (V=0) 7 0.137060D+01 0.136910 0.315247 Vib (V=0) 8 0.137060D+01 0.136910 0.315247 Vib (V=0) 9 0.137060D+01 0.136910 0.315247 Vib (V=0) 10 0.105436D+01 0.022988 0.052932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079765 9.394006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000028377 3 1 -0.000021128 0.000012198 0.000004177 4 1 0.000000000 -0.000024397 0.000004177 5 1 0.000021128 0.000012198 0.000004177 6 6 0.000000000 0.000026754 0.000009459 7 1 0.000000000 -0.000012070 0.000021609 8 1 -0.000021128 0.000000128 -0.000012893 9 1 0.000021128 0.000000128 -0.000012893 10 6 -0.000023170 -0.000013377 0.000009459 11 1 0.000010453 0.000006035 0.000021609 12 1 0.000010453 -0.000018362 -0.000012893 13 1 -0.000010675 0.000018233 -0.000012893 14 6 0.000023170 -0.000013377 0.000009459 15 1 0.000010675 0.000018233 -0.000012893 16 1 -0.000010453 -0.000018362 -0.000012893 17 1 -0.000010453 0.000006035 0.000021609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028377 RMS 0.000014398 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 --- 0.00099 0.00153 0.00153 0.00153 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09891 0.09891 Eigenvalues --- 0.09891 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20349 Eigenvalues --- 0.35783 0.35783 0.35783 0.56678 0.65011 Eigenvalues --- 0.65011 0.65011 0.72711 0.72711 0.72711 Eigenvalues --- 0.83525 0.83525 0.83525 0.86501 0.86501 Angle between quadratic step and forces= 16.82 degrees. ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 10. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.43256 -0.00003 0.00000 -0.00012 -0.00012 3.43244 X3 1.68217 -0.00002 0.00000 -0.00011 -0.00011 1.68206 Y3 -0.97120 0.00001 0.00000 0.00006 0.00006 -0.97114 Z3 4.13662 0.00000 0.00000 0.00006 0.00006 4.13668 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94240 -0.00002 0.00000 -0.00012 -0.00012 1.94228 Z4 4.13662 0.00000 0.00000 0.00006 0.00006 4.13668 X5 -1.68217 0.00002 0.00000 0.00011 0.00011 -1.68206 Y5 -0.97120 0.00001 0.00000 0.00006 0.00006 -0.97114 Z5 4.13662 0.00000 0.00000 0.00006 0.00006 4.13668 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.23625 0.00003 0.00000 0.00011 0.00011 -3.23614 Z6 -1.14419 0.00001 0.00000 0.00004 0.00004 -1.14415 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25257 -0.00001 0.00000 -0.00010 -0.00010 -3.25268 Z7 -3.21019 0.00002 0.00000 0.00010 0.00010 -3.21009 X8 1.68217 -0.00002 0.00000 -0.00011 -0.00011 1.68206 Y8 -4.22378 0.00000 0.00000 -0.00004 -0.00004 -4.22382 Z8 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X9 -1.68217 0.00002 0.00000 0.00011 0.00011 -1.68206 Y9 -4.22378 0.00000 0.00000 -0.00004 -0.00004 -4.22382 Z9 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X10 2.80267 -0.00002 0.00000 -0.00010 -0.00010 2.80258 Y10 1.61812 -0.00001 0.00000 -0.00006 -0.00006 1.61807 Z10 -1.14419 0.00001 0.00000 0.00004 0.00004 -1.14415 X11 2.81681 0.00001 0.00000 0.00009 0.00009 2.81690 Y11 1.62629 0.00001 0.00000 0.00005 0.00005 1.62634 Z11 -3.21019 0.00002 0.00000 0.00010 0.00010 -3.21009 X12 2.81681 0.00001 0.00000 0.00009 0.00009 2.81690 Y12 3.56869 -0.00002 0.00000 -0.00007 -0.00007 3.56862 Z12 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X13 4.49898 -0.00001 0.00000 -0.00002 -0.00002 4.49896 Y13 0.65508 0.00002 0.00000 0.00011 0.00011 0.65520 Z13 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X14 -2.80267 0.00002 0.00000 0.00010 0.00010 -2.80258 Y14 1.61812 -0.00001 0.00000 -0.00006 -0.00006 1.61807 Z14 -1.14419 0.00001 0.00000 0.00004 0.00004 -1.14415 X15 -4.49898 0.00001 0.00000 0.00002 0.00002 -4.49896 Y15 0.65508 0.00002 0.00000 0.00011 0.00011 0.65520 Z15 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X16 -2.81681 -0.00001 0.00000 -0.00009 -0.00009 -2.81690 Y16 3.56869 -0.00002 0.00000 -0.00007 -0.00007 3.56862 Z16 -0.46321 -0.00001 0.00000 -0.00008 -0.00008 -0.46329 X17 -2.81681 -0.00001 0.00000 -0.00009 -0.00009 -2.81690 Y17 1.62629 0.00001 0.00000 0.00005 0.00005 1.62634 Z17 -3.21019 0.00002 0.00000 0.00010 0.00010 -3.21009 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.657212D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:06:50 2015.