Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4696. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Physical computational\pointGcalculation.c hk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95638 0.21881 -0.1467 H 2.97507 1.29326 -0.15474 H 3.87302 -0.27492 -0.40773 C 1.87026 -0.45407 0.16925 H 1.89032 -1.53081 0.16633 C 0.54397 0.17004 0.52733 H 0.21024 -0.19685 1.49298 H 0.64956 1.24707 0.60198 C -0.54395 -0.16993 -0.52724 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C -1.87024 0.45409 -0.16908 H -1.89016 1.53083 -0.16514 C -2.95642 -0.21892 0.1464 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 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 2.956376 0.218806 -0.146697 2 1 0 2.975073 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975202 -1.293378 0.153687 16 1 0 -3.873056 0.274700 0.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824696 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546783 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704950 2.138045 3.073418 9 C 3.542346 3.829259 4.419835 2.528685 2.873800 10 H 3.918927 4.448616 4.629868 2.751823 2.668600 11 H 3.440978 3.624754 4.251295 2.741378 3.186029 12 C 4.832402 4.917469 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876021 14 C 5.936216 6.128620 6.852112 4.832460 5.021191 15 H 6.128665 6.495505 6.946264 4.917641 4.871329 16 H 6.852122 6.946267 7.808242 5.794276 6.044389 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156576 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073465 14 C 3.542475 3.441152 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449017 2.763470 2.445819 16 H 4.419886 4.251305 4.630047 3.486357 3.704877 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127238 2.091908 2.416158 1.073379 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956376 -0.218806 -0.146697 2 1 0 -2.975073 -1.293261 -0.154737 3 1 0 -3.873020 0.274922 -0.407732 4 6 0 -1.870261 0.454070 0.169247 5 1 0 -1.890321 1.530814 0.166334 6 6 0 -0.543971 -0.170040 0.527328 7 1 0 -0.210244 0.196845 1.492981 8 1 0 -0.649563 -1.247068 0.601982 9 6 0 0.543951 0.169933 -0.527238 10 1 0 0.649490 1.246967 -0.601920 11 1 0 0.210272 -0.196991 -1.492876 12 6 0 1.870243 -0.454090 -0.169082 13 1 0 1.890163 -1.530826 -0.165136 14 6 0 2.956420 0.218920 0.146400 15 1 0 2.975202 1.293378 0.153687 16 1 0 3.873056 -0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070896 1.3638035 1.3465684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939403732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535280 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.07D-11 2.40D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-12 2.27D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.47D-14 5.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 29 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.399802 0.396010 0.544580 -0.040981 -0.080086 2 H 0.399802 0.469528 -0.021668 -0.054804 0.002310 -0.001950 3 H 0.396010 -0.021668 0.466150 -0.051141 -0.002116 0.002628 4 C 0.544580 -0.054804 -0.051141 5.268814 0.398238 0.273838 5 H -0.040981 0.002310 -0.002116 0.398238 0.459311 -0.040154 6 C -0.080086 -0.001950 0.002628 0.273838 -0.040154 5.462937 7 H 0.000950 0.000058 -0.000059 -0.045516 -0.000553 0.382655 8 H 0.001785 0.002263 0.000055 -0.049638 0.002211 0.391655 9 C 0.000763 0.000056 -0.000070 -0.082155 -0.000137 0.234589 10 H 0.000182 0.000003 0.000000 -0.000106 0.001403 -0.043497 11 H 0.000917 0.000062 -0.000010 0.000959 0.000209 -0.049124 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082159 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 0.000917 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045516 -0.049638 -0.082155 -0.000106 0.000959 0.004458 5 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382655 0.391655 0.234589 -0.043497 -0.049124 -0.082159 7 H 0.500992 -0.022577 -0.049127 -0.001045 0.003367 0.000961 8 H -0.022577 0.499279 -0.043497 0.002813 -0.001046 -0.000107 9 C -0.049127 -0.043497 5.462934 0.391656 0.382651 0.273827 10 H -0.001045 0.002813 0.391656 0.499277 -0.022577 -0.049640 11 H 0.003367 -0.001046 0.382651 -0.022577 0.500991 -0.045523 12 C 0.000961 -0.000107 0.273827 -0.049640 -0.045523 5.268836 13 H 0.000209 0.001405 -0.040150 0.002211 -0.000551 0.398237 14 C 0.000916 0.000182 -0.080092 0.001785 0.000948 0.544583 15 H 0.000061 0.000003 -0.001950 0.002263 0.000058 -0.054803 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.000209 0.000916 0.000061 -0.000010 8 H 0.001405 0.000182 0.000003 0.000000 9 C -0.040150 -0.080092 -0.001950 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000551 0.000948 0.000058 -0.000059 12 C 0.398237 0.544583 -0.054803 -0.051141 13 H 0.459310 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195546 0.399802 0.396009 15 H 0.002310 0.399802 0.469529 -0.021668 16 H -0.002115 0.396009 -0.021668 0.466154 Mulliken charges: 1 1 C -0.419411 2 H 0.204342 3 H 0.210221 4 C -0.207439 5 H 0.220289 6 C -0.451943 7 H 0.228718 8 H 0.215214 9 C -0.451926 10 H 0.215216 11 H 0.228727 12 C -0.207443 13 H 0.220286 14 C -0.419409 15 H 0.204341 16 H 0.210217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012851 6 C -0.008011 9 C -0.007983 12 C 0.012843 14 C -0.004851 APT charges: 1 1 C -0.143446 2 H 0.036946 3 H 0.029277 4 C 0.024155 5 H 0.011288 6 C 0.081307 7 H -0.018775 8 H -0.020750 9 C 0.081298 10 H -0.020739 11 H -0.018779 12 C 0.024151 13 H 0.011291 14 C -0.143444 15 H 0.036944 16 H 0.029274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077222 4 C 0.035442 6 C 0.041783 9 C 0.041781 12 C 0.035442 14 C -0.077226 Electronic spatial extent (au): = 910.2980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= 1.6277 YZ= 0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= 1.6277 YZ= 0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0002 ZZZ= 0.0008 XYY= -0.0003 XXY= 0.0031 XXZ= -0.0005 XZZ= -0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1947 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= 36.2297 YYYX= 1.7146 YYYZ= 0.1313 ZZZX= 1.0233 ZZZY= 1.3286 XXYY= -183.2124 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= -1.2264 YYXZ= 0.6208 ZZXY= 0.2034 N-N= 2.130939403732D+02 E-N=-9.643628639814D+02 KE= 2.312829464811D+02 Exact polarizability: 85.799 10.676 54.905 11.170 2.524 32.643 Approx polarizability: 61.365 9.973 50.807 9.479 3.061 29.388 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7379 -1.4246 -1.1150 -0.0005 -0.0003 0.0002 Low frequencies --- 71.3386 85.7098 116.2280 Diagonal vibrational polarizability: 1.3855318 0.6884883 4.7869924 Diagonal vibrational hyperpolarizability: 0.0013914 -0.0204524 0.0285626 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 A A A Frequencies -- 71.3386 85.7098 116.2280 Red. masses -- 2.6546 2.7316 2.4547 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3547 Depolar (P) -- 0.7356 0.7446 0.7424 Depolar (U) -- 0.8477 0.8536 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 3 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 4 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 8 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 11 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 14 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 15 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 16 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 4 5 6 A A A Frequencies -- 248.8046 376.4966 444.6344 Red. masses -- 1.7819 2.5311 1.9626 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4336 0.0000 0.0000 Raman Activ -- 0.0000 11.2668 6.8868 Depolar (P) -- 0.7460 0.4789 0.5543 Depolar (U) -- 0.8545 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 3 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 4 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 8 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 11 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 14 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 15 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 16 1 -0.09 -0.10 0.27 -0.21 0.01 0.17 0.09 0.29 -0.15 7 8 9 A A A Frequencies -- 505.5320 682.2651 744.7623 Red. masses -- 1.9491 1.5746 1.4536 Frc consts -- 0.2935 0.4318 0.4750 IR Inten -- 2.7371 0.0000 32.9101 Raman Activ -- 0.0000 23.8563 0.0000 Depolar (P) -- 0.3299 0.5540 0.6552 Depolar (U) -- 0.4961 0.7130 0.7917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 2 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 3 1 -0.01 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.49 4 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 5 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 6 6 0.10 0.06 0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 7 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 8 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 9 6 0.10 0.06 0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 10 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 11 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 12 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 13 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 14 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 15 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 16 1 -0.02 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 10 11 12 A A A Frequencies -- 854.5209 975.4453 1027.8749 Red. masses -- 1.2447 2.9019 1.7801 Frc consts -- 0.5355 1.6268 1.1081 IR Inten -- 5.0379 0.3716 0.0000 Raman Activ -- 0.0000 0.0000 9.6978 Depolar (P) -- 0.4485 0.2460 0.2247 Depolar (U) -- 0.6192 0.3949 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 2 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 3 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 4 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 5 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 6 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 8 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 9 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 11 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 1 0.08 0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 14 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 15 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 16 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 13 14 15 A A A Frequencies -- 1050.4414 1095.1747 1112.1328 Red. masses -- 2.8379 1.6677 1.2406 Frc consts -- 1.8450 1.1785 0.9041 IR Inten -- 0.0000 0.0000 153.0297 Raman Activ -- 14.2748 9.4972 0.0000 Depolar (P) -- 0.5901 0.2236 0.6103 Depolar (U) -- 0.7422 0.3655 0.7580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 0.03 0.00 -0.10 2 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 -0.15 0.00 0.56 3 1 -0.06 0.00 0.01 -0.04 0.12 0.44 -0.10 -0.01 0.31 4 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 0.01 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 -0.05 0.00 0.21 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 0.01 -0.01 8 1 0.15 0.07 -0.31 -0.21 0.01 -0.12 0.02 0.00 0.00 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.15 -0.07 0.31 0.21 -0.01 0.12 0.02 0.00 0.00 11 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 0.01 -0.01 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 13 1 0.21 -0.05 0.11 0.16 -0.01 0.08 -0.05 0.00 0.22 14 6 0.05 0.02 0.02 -0.02 0.03 0.05 0.03 0.00 -0.10 15 1 0.12 0.02 0.03 0.20 0.02 -0.06 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 -0.10 -0.01 0.31 16 17 18 A A A Frequencies -- 1113.7008 1160.2198 1175.0486 Red. masses -- 1.2591 1.1755 1.3870 Frc consts -- 0.9202 0.9323 1.1283 IR Inten -- 0.0013 1.9286 0.0005 Raman Activ -- 4.6178 0.0000 18.2184 Depolar (P) -- 0.5569 0.7486 0.6272 Depolar (U) -- 0.7154 0.8562 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 -0.02 -0.01 0.05 2 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 3 1 0.07 0.03 -0.18 0.00 0.13 0.35 0.10 0.01 -0.35 4 6 0.00 0.01 -0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 5 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 -0.20 0.01 0.55 6 6 0.00 0.00 0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 8 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 9 6 0.00 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 0.07 0.00 0.02 -0.16 0.01 0.06 0.02 0.01 0.06 11 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 12 6 0.00 -0.01 0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 0.19 -0.01 -0.54 14 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 19 20 21 A A A Frequencies -- 1177.2736 1305.5521 1377.4536 Red. masses -- 1.2545 1.9289 1.3245 Frc consts -- 1.0244 1.9371 1.4806 IR Inten -- 9.6421 0.0000 1.7944 Raman Activ -- 0.0009 4.8398 0.0000 Depolar (P) -- 0.6288 0.7366 0.6476 Depolar (U) -- 0.7721 0.8483 0.7861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 3 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 4 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 5 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 8 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 0.24 -0.01 -0.09 -0.16 0.13 -0.27 -0.40 0.09 -0.02 11 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 14 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 15 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 -0.20 -0.20 0.16 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 22 23 24 A A A Frequencies -- 1429.7826 1443.4950 1469.5947 Red. masses -- 1.2821 1.1096 1.2536 Frc consts -- 1.5442 1.3622 1.5952 IR Inten -- 0.3837 0.0000 1.1938 Raman Activ -- 0.0000 75.1917 0.0004 Depolar (P) -- 0.6073 0.5868 0.2720 Depolar (U) -- 0.7557 0.7396 0.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 2 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 3 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 4 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 5 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 6 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 7 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 8 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 9 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 10 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 11 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 12 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 13 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 14 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 15 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 16 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 25 26 27 A A A Frequencies -- 1471.1856 1497.7109 1613.8067 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7264 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3096 9.8956 42.4554 Depolar (P) -- 0.2647 0.5647 0.4637 Depolar (U) -- 0.4187 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 3 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 4 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 5 1 -0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 8 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 9 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 11 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 1 0.52 0.08 0.13 -0.04 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 16 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 28 29 30 A A A Frequencies -- 1617.2431 1647.0852 1656.2243 Red. masses -- 1.1808 1.0888 1.0989 Frc consts -- 1.8196 1.7404 1.7759 IR Inten -- 2.7006 0.0000 12.6754 Raman Activ -- 0.0000 22.3540 0.0000 Depolar (P) -- 0.5805 0.7448 0.7496 Depolar (U) -- 0.7346 0.8537 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 3 1 -0.22 -0.43 -0.07 0.05 0.10 0.02 0.03 0.07 0.01 4 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 7 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 8 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 9 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 10 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 11 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 12 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 14 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 16 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 31 32 33 A A A Frequencies -- 1855.5932 1858.1085 3198.7590 Red. masses -- 4.0006 4.0480 1.0574 Frc consts -- 8.1159 8.2343 6.3744 IR Inten -- 0.0007 16.8605 0.0012 Raman Activ -- 55.9157 0.0023 141.9184 Depolar (P) -- 0.1643 0.1668 0.1442 Depolar (U) -- 0.2823 0.2859 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 2 1 -0.32 0.16 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 3 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 4 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.26 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.21 0.50 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.01 -0.04 -0.42 0.01 9 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 11 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.50 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 14 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 15 1 0.33 -0.17 0.09 0.32 -0.16 0.09 0.00 -0.01 0.00 16 1 -0.02 0.34 -0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.0626 3228.9252 3253.1475 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7731 6.8886 IR Inten -- 48.2002 0.0001 24.1007 Raman Activ -- 0.0031 111.2098 0.0002 Depolar (P) -- 0.1097 0.7445 0.3712 Depolar (U) -- 0.1978 0.8535 0.5415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 6 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 7 1 -0.16 -0.19 -0.47 0.13 0.13 0.37 0.14 0.15 0.40 8 1 0.05 0.45 -0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 9 6 0.01 -0.02 0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 10 1 0.05 0.46 -0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 11 1 -0.17 -0.19 -0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 37 38 39 A A A Frequencies -- 3302.9415 3304.1869 3315.8778 Red. masses -- 1.0706 1.0694 1.0842 Frc consts -- 6.8813 6.8791 7.0234 IR Inten -- 0.0123 41.4173 7.5921 Raman Activ -- 48.9451 0.0147 95.8298 Depolar (P) -- 0.6401 0.5400 0.1521 Depolar (U) -- 0.7806 0.7013 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 2 1 0.00 0.30 0.00 0.00 0.31 0.00 0.01 0.66 0.00 3 1 0.30 -0.17 0.09 0.30 -0.17 0.09 0.33 -0.19 0.09 4 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 5 1 -0.01 0.55 0.00 -0.01 0.49 0.00 0.01 -0.62 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.01 0.03 0.02 0.02 0.06 -0.02 -0.02 -0.05 8 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.00 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.11 -0.01 0.00 -0.03 0.00 11 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 -0.01 -0.01 -0.02 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 13 1 0.01 -0.53 0.00 -0.01 0.51 0.00 0.00 -0.09 0.00 14 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 15 1 0.00 -0.29 0.00 0.00 0.32 0.00 0.00 0.07 0.00 16 1 -0.29 0.16 -0.08 0.31 -0.18 0.09 0.03 -0.02 0.01 40 41 42 A A A Frequencies -- 3315.9129 3385.4254 3385.4765 Red. masses -- 1.0839 1.1139 1.1139 Frc consts -- 7.0220 7.5219 7.5221 IR Inten -- 4.6205 0.2952 44.9967 Raman Activ -- 157.6859 152.5856 1.0015 Depolar (P) -- 0.1523 0.5935 0.5935 Depolar (U) -- 0.2644 0.7449 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 -0.06 0.01 -0.04 0.05 -0.01 2 1 0.00 0.09 0.00 0.02 0.46 0.01 -0.01 -0.39 0.00 3 1 0.05 -0.03 0.01 -0.51 0.27 -0.14 0.43 -0.22 0.12 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 0.02 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.61 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 14 6 0.04 0.04 0.01 -0.04 0.05 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.67 0.00 -0.01 -0.39 0.00 -0.02 -0.46 -0.01 16 1 -0.33 0.19 -0.09 0.43 -0.23 0.12 0.50 -0.26 0.14 ------------------- - 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 6 and mass 12.00000 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 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 6 and mass 12.00000 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.455151323.314721340.25217 X 0.99998 0.00413 0.00571 Y -0.00386 0.99890 -0.04677 Z -0.00589 0.04674 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76342 0.06545 0.06463 Rotational constants (GHZ): 15.90709 1.36380 1.34657 Zero-point vibrational energy 401689.0 (Joules/Mol) 96.00597 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.32 167.23 357.97 541.69 (Kelvin) 639.73 727.35 981.63 1071.55 1229.46 1403.45 1478.88 1511.35 1575.71 1600.11 1602.37 1669.30 1690.63 1693.83 1878.40 1981.85 2057.14 2076.86 2114.42 2116.71 2154.87 2321.90 2326.85 2369.79 2382.93 2669.78 2673.40 4602.30 4612.80 4645.70 4680.55 4752.19 4753.98 4770.80 4770.85 4870.87 4870.94 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121621 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.768 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114357D-55 -55.941736 -128.810608 Total V=0 0.269803D+15 14.431047 33.228713 Vib (Bot) 0.243659D-68 -68.613217 -157.987771 Vib (Bot) 1 0.289051D+01 0.460975 1.061433 Vib (Bot) 2 0.240060D+01 0.380320 0.875720 Vib (Bot) 3 0.175976D+01 0.245453 0.565177 Vib (Bot) 4 0.784881D+00 -0.105196 -0.242223 Vib (Bot) 5 0.481405D+00 -0.317490 -0.731047 Vib (Bot) 6 0.387356D+00 -0.411890 -0.948411 Vib (Bot) 7 0.323510D+00 -0.490113 -1.128527 Vib (V=0) 0.574865D+02 1.759566 4.051550 Vib (V=0) 1 0.343344D+01 0.535729 1.233562 Vib (V=0) 2 0.295212D+01 0.470134 1.082524 Vib (V=0) 3 0.232941D+01 0.367247 0.845617 Vib (V=0) 4 0.143061D+01 0.155522 0.358102 Vib (V=0) 5 0.119408D+01 0.077034 0.177378 Vib (V=0) 6 0.113249D+01 0.054035 0.124419 Vib (V=0) 7 0.109553D+01 0.039625 0.091240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160577D+06 5.205683 11.986529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002170 -0.000003833 -0.000025980 2 1 0.000002040 0.000004222 0.000006958 3 1 0.000000239 0.000002000 0.000004428 4 6 -0.000009934 -0.000008486 0.000024243 5 1 0.000001899 -0.000000342 -0.000009236 6 6 0.000033752 0.000004220 0.000029451 7 1 -0.000004720 0.000003795 -0.000008828 8 1 -0.000012025 0.000000914 -0.000004473 9 6 -0.000030336 -0.000006999 -0.000035027 10 1 0.000010016 0.000002450 0.000001381 11 1 0.000012283 0.000000385 0.000000322 12 6 0.000002376 -0.000008775 0.000039028 13 1 -0.000003053 0.000005687 -0.000018061 14 6 -0.000002907 0.000011652 0.000003016 15 1 -0.000002500 -0.000004788 -0.000006516 16 1 0.000000701 -0.000002102 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039028 RMS 0.000013385 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 --- 0.00050 0.00077 0.00124 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20648 0.21201 Eigenvalues --- 0.24759 0.26927 0.28981 0.35446 0.47934 Eigenvalues --- 0.55988 0.63160 0.64846 0.75799 0.81830 Eigenvalues --- 0.89473 0.90962 0.93988 1.05870 1.07847 Eigenvalues --- 1.70242 1.70264 Angle between quadratic step and forces= 81.56 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000004 0.000013 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.58674 0.00000 0.00000 -0.00016 -0.00016 5.58658 Y1 0.41348 0.00000 0.00000 0.00008 0.00006 0.41354 Z1 -0.27722 -0.00003 0.00000 0.00007 0.00007 -0.27715 X2 5.62207 0.00000 0.00000 -0.00014 -0.00013 5.62194 Y2 2.44391 0.00000 0.00000 0.00010 0.00008 2.44399 Z2 -0.29241 0.00001 0.00000 0.00068 0.00069 -0.29172 X3 7.31895 0.00000 0.00000 -0.00017 -0.00017 7.31878 Y3 -0.51953 0.00000 0.00000 0.00022 0.00019 -0.51933 Z3 -0.77050 0.00000 0.00000 -0.00018 -0.00018 -0.77068 X4 3.53428 -0.00001 0.00000 -0.00009 -0.00009 3.53419 Y4 -0.85807 -0.00001 0.00000 -0.00006 -0.00008 -0.85815 Z4 0.31983 0.00002 0.00000 0.00008 0.00009 0.31992 X5 3.57219 0.00000 0.00000 -0.00007 -0.00008 3.57211 Y5 -2.89282 0.00000 0.00000 -0.00006 -0.00008 -2.89290 Z5 0.31433 -0.00001 0.00000 -0.00055 -0.00054 0.31379 X6 1.02796 0.00003 0.00000 -0.00011 -0.00010 1.02785 Y6 0.32133 0.00000 0.00000 -0.00023 -0.00023 0.32110 Z6 0.99651 0.00003 0.00000 0.00017 0.00018 0.99669 X7 0.39730 0.00000 0.00000 -0.00044 -0.00044 0.39687 Y7 -0.37198 0.00000 0.00000 -0.00055 -0.00056 -0.37254 Z7 2.82132 -0.00001 0.00000 -0.00010 -0.00009 2.82124 X8 1.22750 -0.00001 0.00000 -0.00037 -0.00036 1.22714 Y8 2.35662 0.00000 0.00000 -0.00023 -0.00023 2.35638 Z8 1.13758 0.00000 0.00000 0.00046 0.00047 1.13805 X9 -1.02792 -0.00003 0.00000 0.00007 0.00007 -1.02784 Y9 -0.32113 -0.00001 0.00000 0.00001 0.00001 -0.32111 Z9 -0.99634 -0.00004 0.00000 -0.00032 -0.00030 -0.99664 X10 -1.22736 0.00001 0.00000 0.00023 0.00023 -1.22713 Y10 -2.35643 0.00000 0.00000 0.00003 0.00003 -2.35640 Z10 -1.13746 0.00000 0.00000 -0.00055 -0.00054 -1.13800 X11 -0.39736 0.00001 0.00000 0.00050 0.00050 -0.39686 Y11 0.37226 0.00000 0.00000 0.00027 0.00027 0.37253 Z11 -2.82113 0.00000 0.00000 -0.00007 -0.00006 -2.82119 X12 -3.53425 0.00000 0.00000 0.00006 0.00006 -3.53419 Y12 0.85811 -0.00001 0.00000 0.00002 0.00002 0.85813 Z12 -0.31952 0.00004 0.00000 -0.00037 -0.00035 -0.31987 X13 -3.57189 0.00000 0.00000 -0.00022 -0.00021 -3.57210 Y13 2.89284 0.00001 0.00000 0.00003 0.00004 2.89288 Z13 -0.31206 -0.00002 0.00000 -0.00170 -0.00168 -0.31374 X14 -5.58682 0.00000 0.00000 0.00025 0.00025 -5.58657 Y14 -0.41370 0.00001 0.00000 0.00013 0.00014 -0.41356 Z14 0.27666 0.00000 0.00000 0.00052 0.00054 0.27720 X15 -5.62232 0.00000 0.00000 0.00038 0.00038 -5.62194 Y15 -2.44413 0.00000 0.00000 0.00012 0.00013 -2.44400 Z15 0.29043 -0.00001 0.00000 0.00133 0.00135 0.29177 X16 -7.31901 0.00000 0.00000 0.00024 0.00024 -7.31877 Y16 0.51911 0.00000 0.00000 0.00019 0.00021 0.51932 Z16 0.77038 0.00000 0.00000 0.00033 0.00035 0.77073 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.960239D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:50:13 2013.