Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 284. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\COPE ANTI\react_anti2 freq hf.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/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=1,16=1,25=1,30=1,71=2,116=1,140=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 -2.95655 0.21841 -0.14633 H -3.87293 -0.27582 -0.40731 H -2.97599 1.29286 -0.154 C -1.86997 -0.45404 0.16913 C -0.54383 0.17029 0.52719 H -1.88974 -1.53082 0.16586 C 0.54392 -0.16931 -0.52767 H -0.64943 1.2473 0.60205 H -0.20987 -0.19671 1.49272 H 0.64905 -1.24634 -0.60303 H 0.21032 0.19839 -1.49305 C 1.87037 0.45411 -0.16905 C 2.95615 -0.21941 0.14666 H 1.89077 1.53085 -0.16522 H 3.87291 0.27379 0.40827 H 2.9744 -1.29388 0.15411 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 -2.956546 0.218414 -0.146331 2 1 0 -3.872931 -0.275824 -0.407309 3 1 0 -2.975985 1.292864 -0.153999 4 6 0 -1.869973 -0.454036 0.169127 5 6 0 -0.543833 0.170289 0.527191 6 1 0 -1.889744 -1.530815 0.165863 7 6 0 0.543915 -0.169311 -0.527665 8 1 0 -0.649430 1.247305 0.602053 9 1 0 -0.209874 -0.196710 1.492717 10 1 0 0.649047 -1.246339 -0.603033 11 1 0 0.210317 0.198387 -1.493049 12 6 0 1.870372 0.454111 -0.169050 13 6 0 2.956151 -0.219406 0.146661 14 1 0 1.890774 1.530853 -0.165218 15 1 0 3.872908 0.273791 0.408268 16 1 0 2.974403 -1.293879 0.154109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074653 1.824681 0.000000 4 C 1.316185 2.091860 2.092686 0.000000 5 C 2.505420 3.486432 2.763976 1.508854 0.000000 6 H 2.072519 2.415897 3.042268 1.076966 2.199043 7 C 3.542453 4.419770 3.829789 2.528526 1.552818 8 H 2.634668 3.705360 2.446742 2.138156 1.084767 9 H 3.225370 4.127269 3.547094 2.138700 1.085568 10 H 3.918466 4.629092 4.448600 2.751261 2.169609 11 H 3.441376 4.251662 3.625391 2.741550 2.156594 12 C 4.832722 5.794403 4.918426 3.863842 2.528574 13 C 5.936119 6.851746 6.129241 4.831876 3.542110 14 H 5.021888 6.045080 4.872588 4.265536 2.873652 15 H 6.852159 7.808026 6.947086 5.793756 4.419554 16 H 6.128087 6.945330 6.495636 4.916660 3.828963 6 7 8 9 10 6 H 0.000000 7 C 2.873564 0.000000 8 H 3.073531 2.169594 0.000000 9 H 2.522369 2.156593 1.752618 0.000000 10 H 2.667881 1.084768 3.058846 2.496325 0.000000 11 H 3.186281 1.085567 2.495766 3.040964 1.752667 12 C 4.265041 1.508890 2.751937 2.740887 2.138108 13 C 5.020245 2.505216 3.919035 3.440362 2.634267 14 H 4.876038 2.199081 2.668660 3.185270 3.073494 15 H 6.043470 3.486332 4.629992 4.250472 3.704971 16 H 4.869929 2.763465 4.448645 3.624262 2.445977 11 12 13 14 15 11 H 0.000000 12 C 2.138726 0.000000 13 C 3.225337 1.316136 0.000000 14 H 2.522407 1.076942 2.072608 0.000000 15 H 4.127380 2.091881 1.073372 2.416185 0.000000 16 H 3.546851 2.092555 1.074654 3.042258 1.824691 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 -2.956546 -0.218414 0.146331 2 1 0 -3.872931 0.275824 0.407309 3 1 0 -2.975985 -1.292864 0.153999 4 6 0 -1.869973 0.454036 -0.169127 5 6 0 -0.543833 -0.170289 -0.527191 6 1 0 -1.889744 1.530815 -0.165863 7 6 0 0.543915 0.169311 0.527665 8 1 0 -0.649430 -1.247305 -0.602053 9 1 0 -0.209874 0.196710 -1.492717 10 1 0 0.649047 1.246339 0.603033 11 1 0 0.210317 -0.198387 1.493049 12 6 0 1.870372 -0.454111 0.169050 13 6 0 2.956151 0.219406 -0.146661 14 1 0 1.890774 -1.530853 0.165218 15 1 0 3.872908 -0.273791 -0.408268 16 1 0 2.974403 1.293879 -0.154109 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9058451 1.3638575 1.3466388 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 213.0951086243 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= 9.19D-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) = -231.692535255 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= 6.13D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.75D-07 1.37D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.91D-08 7.86D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-09 6.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-11 4.70D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-13 8.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 28 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 4.44D-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= 2.56D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-12 2.72D-07. 20 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= 3.05D-16 Solved reduced A of dimension 290 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43785 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60384 0.60432 0.85538 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11893 1.12369 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27299 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36846 1.39495 1.39597 1.42243 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62116 1.66279 1.72137 Alpha virt. eigenvalues -- 1.76263 1.81096 1.98566 2.16362 2.22787 Alpha virt. eigenvalues -- 2.52950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195529 0.396015 0.399784 0.544601 -0.080037 -0.041002 2 H 0.396015 0.466172 -0.021672 -0.051154 0.002627 -0.002117 3 H 0.399784 -0.021672 0.469519 -0.054777 -0.001945 0.002310 4 C 0.544601 -0.051154 -0.054777 5.268786 0.273798 0.398244 5 C -0.080037 0.002627 -0.001945 0.273798 5.463003 -0.040162 6 H -0.041002 -0.002117 0.002310 0.398244 -0.040162 0.459349 7 C 0.000764 -0.000070 0.000056 -0.082184 0.234575 -0.000141 8 H 0.001783 0.000055 0.002260 -0.049613 0.391646 0.002211 9 H 0.000947 -0.000059 0.000057 -0.045516 0.382663 -0.000552 10 H 0.000183 0.000000 0.000003 -0.000108 -0.043513 0.001405 11 H 0.000915 -0.000010 0.000061 0.000961 -0.049117 0.000209 12 C -0.000055 0.000001 -0.000001 0.004461 -0.082189 -0.000032 13 C 0.000000 0.000000 0.000000 -0.000055 0.000760 0.000002 14 H 0.000002 0.000000 0.000000 -0.000032 -0.000136 0.000000 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000764 0.001783 0.000947 0.000183 0.000915 -0.000055 2 H -0.000070 0.000055 -0.000059 0.000000 -0.000010 0.000001 3 H 0.000056 0.002260 0.000057 0.000003 0.000061 -0.000001 4 C -0.082184 -0.049613 -0.045516 -0.000108 0.000961 0.004461 5 C 0.234575 0.391646 0.382663 -0.043513 -0.049117 -0.082189 6 H -0.000141 0.002211 -0.000552 0.001405 0.000209 -0.000032 7 C 5.462981 -0.043506 -0.049125 0.391661 0.382659 0.273826 8 H -0.043506 0.499271 -0.022578 0.002814 -0.001049 -0.000102 9 H -0.049125 -0.022578 0.500966 -0.001042 0.003367 0.000958 10 H 0.391661 0.002814 -0.001042 0.499266 -0.022573 -0.049629 11 H 0.382659 -0.001049 0.003367 -0.022573 0.500978 -0.045515 12 C 0.273826 -0.000102 0.000958 -0.049629 -0.045515 5.268866 13 C -0.080100 0.000182 0.000919 0.001785 0.000951 0.544575 14 H -0.040150 0.001402 0.000209 0.002211 -0.000553 0.398239 15 H 0.002628 0.000000 -0.000010 0.000055 -0.000059 -0.051144 16 H -0.001951 0.000003 0.000062 0.002262 0.000058 -0.054802 13 14 15 16 1 C 0.000000 0.000002 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 -0.000055 -0.000032 0.000001 -0.000001 5 C 0.000760 -0.000136 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 C -0.080100 -0.040150 0.002628 -0.001951 8 H 0.000182 0.001402 0.000000 0.000003 9 H 0.000919 0.000209 -0.000010 0.000062 10 H 0.001785 0.002211 0.000055 0.002262 11 H 0.000951 -0.000553 -0.000059 0.000058 12 C 0.544575 0.398239 -0.051144 -0.054802 13 C 5.195544 -0.040976 0.396011 0.399804 14 H -0.040976 0.459301 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021669 16 H 0.399804 0.002309 -0.021669 0.469526 Mulliken charges: 1 1 C -0.419428 2 H 0.210212 3 H 0.204345 4 C -0.207410 5 C -0.451959 6 H 0.220278 7 C -0.451924 8 H 0.215220 9 H 0.228735 10 H 0.215221 11 H 0.228718 12 C -0.207457 13 C -0.419401 14 H 0.220290 15 H 0.210216 16 H 0.204342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004870 4 C 0.012867 5 C -0.008003 7 C -0.007985 12 C 0.012834 13 C -0.004843 APT charges: 1 1 C -0.143449 2 H 0.029253 3 H 0.036956 4 C 0.024188 5 C 0.081269 6 H 0.011262 7 C 0.081296 8 H -0.020752 9 H -0.018760 10 H -0.020728 11 H -0.018772 12 C 0.024175 13 C -0.143453 14 H 0.011293 15 H 0.029274 16 H 0.036948 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077239 4 C 0.035450 5 C 0.041757 7 C 0.041796 12 C 0.035468 13 C -0.077230 Electronic spatial extent (au): = 910.2682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9006 YY= -36.1947 ZZ= -42.0923 XY= 0.0374 XZ= -1.6283 YZ= -0.2391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8679 ZZ= -3.0298 XY= 0.0374 XZ= -1.6283 YZ= -0.2391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= 0.0004 ZZZ= 0.0002 XYY= -0.0008 XXY= 0.0003 XXZ= -0.0084 XZZ= 0.0033 YZZ= -0.0016 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1686 YYYY= -93.2246 ZZZZ= -87.8205 XXXY= -3.9022 XXXZ= -36.2359 YYYX= 1.7150 YYYZ= -0.1281 ZZZX= -1.0245 ZZZY= -1.3296 XXYY= -183.2006 XXZZ= -217.8933 YYZZ= -33.4070 XXYZ= 1.2310 YYXZ= -0.6210 ZZXY= 0.2032 N-N= 2.130951086243D+02 E-N=-9.643651502044D+02 KE= 2.312828547418D+02 Exact polarizability: 85.800 10.678 54.907 -11.167 -2.520 32.642 Approx polarizability: 61.366 9.974 50.808 -9.477 -3.057 29.387 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 --- -1.5539 -0.6869 0.0003 0.0004 0.0009 5.2821 Low frequencies --- 71.5527 85.8030 116.2943 Diagonal vibrational polarizability: 1.3859805 0.6879091 4.7858341 Diagonal vibrational hyperpolarizability: -0.0238568 -0.0275143 -0.0288711 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 -- 71.5524 85.8029 116.2943 Red. masses -- 2.6559 2.7313 2.4550 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0634 0.0000 Raman Activ -- 0.0000 0.0000 12.3565 Depolar (P) -- 0.7348 0.7375 0.7423 Depolar (U) -- 0.8471 0.8489 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 0.07 0.05 0.24 0.01 0.33 -0.12 0.11 -0.07 0.11 3 1 0.10 0.03 0.45 -0.20 0.18 0.06 0.24 -0.02 0.27 4 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 0.03 0.04 -0.12 5 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 0.06 0.09 -0.10 6 1 -0.06 0.00 -0.33 0.20 0.01 -0.13 -0.06 0.04 -0.29 7 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 -0.06 -0.09 0.10 8 1 -0.06 -0.03 -0.09 -0.11 -0.18 0.16 0.07 0.10 -0.28 9 1 -0.04 -0.05 -0.13 0.06 -0.30 0.04 0.18 0.25 0.01 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 6 0.05 0.03 0.21 -0.05 0.18 -0.03 -0.13 0.02 -0.09 14 1 -0.06 0.00 -0.33 0.20 0.01 -0.13 0.06 -0.04 0.29 15 1 0.07 0.05 0.24 0.01 0.33 -0.12 -0.11 0.07 -0.11 16 1 0.10 0.03 0.45 -0.20 0.18 0.06 -0.24 0.02 -0.27 4 5 6 A A A Frequencies -- 248.9002 376.5176 444.6268 Red. masses -- 1.7815 2.5307 1.9625 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4334 0.0000 0.0000 Raman Activ -- 0.0000 11.2658 6.8889 Depolar (P) -- 0.7247 0.4789 0.5546 Depolar (U) -- 0.8404 0.6477 0.7135 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 0.09 0.10 0.27 0.21 -0.02 0.17 -0.09 -0.29 -0.15 3 1 -0.16 0.04 -0.27 0.12 0.00 -0.28 0.37 -0.06 0.02 4 6 0.04 -0.02 0.10 0.17 0.00 0.04 -0.03 0.15 0.02 5 6 -0.03 -0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 0.08 6 1 0.17 -0.01 0.41 0.29 0.00 0.28 -0.14 0.14 -0.10 7 6 -0.03 -0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 -0.08 8 1 -0.04 -0.03 -0.20 0.04 -0.09 0.17 -0.23 0.04 0.24 9 1 -0.10 0.05 -0.13 0.10 -0.22 -0.04 -0.09 -0.18 -0.01 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 6 -0.01 0.04 0.03 -0.16 0.00 0.02 -0.07 0.05 0.04 14 1 0.17 -0.01 0.41 -0.29 0.00 -0.28 0.14 -0.14 0.10 15 1 0.09 0.10 0.27 -0.21 0.02 -0.17 0.09 0.29 0.15 16 1 -0.16 0.04 -0.27 -0.12 0.00 0.28 -0.37 0.05 -0.02 7 8 9 A A A Frequencies -- 505.4866 682.3070 744.8017 Red. masses -- 1.9491 1.5747 1.4537 Frc consts -- 0.2934 0.4319 0.4751 IR Inten -- 2.7360 0.0000 32.9171 Raman Activ -- 0.0000 23.8550 0.0000 Depolar (P) -- 0.6312 0.5539 0.7075 Depolar (U) -- 0.7739 0.7129 0.8287 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 -0.01 0.26 -0.10 0.07 -0.08 0.50 0.14 0.04 0.48 3 1 -0.32 0.03 0.18 -0.05 -0.01 -0.31 -0.15 -0.01 -0.27 4 6 0.00 -0.13 0.00 -0.09 0.04 -0.10 -0.04 -0.02 -0.12 5 6 0.10 0.06 -0.01 -0.03 -0.02 -0.06 0.03 0.03 0.05 6 1 -0.02 -0.13 -0.10 -0.03 0.04 0.21 0.01 -0.01 0.18 7 6 0.10 0.06 -0.01 0.03 0.02 0.06 0.03 0.03 0.05 8 1 0.29 0.06 -0.20 -0.10 -0.02 0.10 0.07 0.01 0.21 9 1 0.05 0.28 0.06 0.09 -0.18 -0.08 0.16 -0.14 0.03 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 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 14 1 -0.02 -0.13 -0.10 0.03 -0.04 -0.21 0.01 -0.01 0.18 15 1 -0.02 0.26 -0.10 -0.07 0.08 -0.50 0.14 0.04 0.48 16 1 -0.32 0.03 0.18 0.05 0.01 0.31 -0.15 -0.01 -0.27 10 11 12 A A A Frequencies -- 854.5497 975.4605 1027.8811 Red. masses -- 1.2446 2.9016 1.7802 Frc consts -- 0.5355 1.6267 1.1082 IR Inten -- 5.0311 0.3715 0.0000 Raman Activ -- 0.0000 0.0000 9.6861 Depolar (P) -- 0.4770 0.6948 0.2246 Depolar (U) -- 0.6459 0.8199 0.3668 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 -0.03 0.05 -0.12 -0.31 -0.36 0.07 -0.30 -0.34 -0.10 3 1 -0.09 -0.01 0.07 0.25 0.00 -0.05 0.34 0.03 -0.05 4 6 0.00 -0.01 0.04 -0.10 0.11 0.03 -0.03 0.05 0.05 5 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 0.06 -0.11 -0.08 6 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 0.18 0.06 -0.03 7 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 -0.06 0.11 0.08 8 1 0.04 0.01 0.45 0.13 -0.09 -0.13 0.22 -0.12 -0.16 9 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 0.08 0.04 -0.02 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 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 0.06 -0.04 -0.03 14 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 -0.18 -0.06 0.03 15 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 0.30 0.34 0.10 16 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 -0.34 -0.03 0.05 13 14 15 A A A Frequencies -- 1050.4642 1095.1616 1112.1448 Red. masses -- 2.8377 1.6678 1.2407 Frc consts -- 1.8449 1.1786 0.9042 IR Inten -- 0.0000 0.0000 153.0131 Raman Activ -- 14.2923 9.5055 0.0000 Depolar (P) -- 0.5898 0.2237 0.2842 Depolar (U) -- 0.7420 0.3656 0.4426 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 -0.06 0.00 -0.01 0.04 -0.12 0.44 -0.10 -0.01 -0.31 3 1 -0.12 -0.02 0.03 0.20 0.02 0.06 -0.15 0.00 -0.56 4 6 -0.04 0.04 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 5 6 0.25 0.08 0.09 0.01 -0.01 0.16 0.00 0.00 0.00 6 1 -0.21 0.05 0.11 0.16 -0.01 -0.08 -0.05 0.00 -0.21 7 6 -0.25 -0.08 -0.09 -0.01 0.01 -0.16 0.00 0.00 0.00 8 1 0.15 0.07 0.32 0.21 -0.01 -0.12 0.02 0.00 0.00 9 1 0.41 -0.19 0.05 -0.12 0.26 0.21 0.00 0.01 0.01 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 6 0.05 0.02 -0.02 0.02 -0.03 0.05 0.03 0.00 0.10 14 1 0.21 -0.05 -0.11 -0.16 0.01 0.08 -0.05 0.00 -0.22 15 1 0.06 0.00 0.01 -0.04 0.12 -0.44 -0.10 -0.01 -0.31 16 1 0.12 0.02 -0.03 -0.20 -0.02 -0.06 -0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.7146 1160.2583 1175.0886 Red. masses -- 1.2593 1.1754 1.3867 Frc consts -- 0.9203 0.9323 1.1282 IR Inten -- 0.0001 1.9375 0.0001 Raman Activ -- 4.6260 0.0000 18.2224 Depolar (P) -- 0.5567 0.6945 0.6269 Depolar (U) -- 0.7152 0.8197 0.7707 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 0.00 0.05 2 1 0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 -0.01 -0.34 3 1 0.12 -0.01 0.58 0.15 0.02 -0.15 0.05 0.00 0.08 4 6 0.00 0.01 0.02 0.03 -0.03 0.05 -0.03 -0.01 -0.10 5 6 0.00 0.00 -0.05 -0.02 0.01 0.01 -0.01 0.00 0.05 6 1 0.02 0.01 0.28 0.07 -0.03 -0.48 0.19 -0.01 0.54 7 6 0.00 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 -0.05 8 1 -0.07 0.00 0.02 0.16 -0.01 0.06 0.02 0.01 -0.06 9 1 0.04 -0.09 -0.07 -0.19 0.05 -0.04 -0.02 0.06 0.07 10 1 0.07 0.00 -0.02 0.16 -0.01 0.06 -0.02 -0.01 0.05 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 6 0.03 0.01 0.09 -0.03 0.03 -0.04 -0.02 -0.01 -0.05 14 1 -0.02 -0.01 -0.28 0.07 -0.03 -0.48 -0.20 0.01 -0.54 15 1 -0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 0.01 0.34 16 1 -0.12 0.01 -0.58 0.15 0.02 -0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2915 1305.5667 1377.4510 Red. masses -- 1.2544 1.9290 1.3246 Frc consts -- 1.0244 1.9372 1.4807 IR Inten -- 9.6564 0.0000 1.7977 Raman Activ -- 0.0003 4.8345 0.0000 Depolar (P) -- 0.6232 0.7365 0.7301 Depolar (U) -- 0.7679 0.8483 0.8440 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 0.20 0.20 0.16 0.21 0.26 -0.05 -0.13 -0.15 0.02 3 1 -0.28 -0.03 -0.01 -0.27 -0.04 0.07 0.10 0.01 -0.01 4 6 -0.01 0.05 0.06 -0.06 0.11 0.02 0.05 -0.06 0.02 5 6 0.03 -0.02 -0.01 0.01 -0.14 0.02 -0.02 0.06 -0.03 6 1 -0.38 0.04 -0.25 -0.30 0.11 0.08 0.08 -0.06 -0.08 7 6 0.03 -0.02 -0.01 -0.01 0.14 -0.02 -0.02 0.06 -0.03 8 1 -0.24 0.01 -0.09 0.16 -0.13 -0.27 -0.40 0.09 0.02 9 1 0.16 -0.02 0.03 0.02 0.16 0.13 0.48 -0.12 0.08 10 1 -0.24 0.01 -0.10 -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 6 0.02 -0.05 -0.03 -0.06 0.05 0.02 -0.04 0.02 0.01 14 1 -0.38 0.04 -0.25 0.30 -0.11 -0.08 0.08 -0.06 -0.08 15 1 0.20 0.20 0.15 -0.21 -0.26 0.05 -0.13 -0.15 0.02 16 1 -0.28 -0.03 -0.01 0.27 0.04 -0.07 0.10 0.01 -0.01 22 23 24 A A A Frequencies -- 1429.7752 1443.4936 1469.6229 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5441 1.3622 1.5952 IR Inten -- 0.3812 0.0000 1.1947 Raman Activ -- 0.0000 75.1882 0.0036 Depolar (P) -- 0.6699 0.5868 0.2610 Depolar (U) -- 0.8024 0.7396 0.4140 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 0.05 0.08 -0.05 -0.05 -0.06 0.01 -0.02 -0.03 0.01 3 1 -0.07 -0.02 0.05 -0.14 -0.04 0.04 -0.30 -0.08 0.08 4 6 -0.02 0.04 0.04 0.02 0.01 0.01 0.00 0.06 -0.01 5 6 -0.08 -0.01 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.01 6 1 0.14 0.04 -0.07 0.26 0.02 -0.10 0.55 0.07 -0.15 7 6 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.02 0.01 0.01 8 1 0.47 -0.07 0.14 -0.37 0.02 -0.17 -0.17 0.04 -0.03 9 1 0.42 -0.03 0.12 0.43 0.01 0.20 -0.08 0.02 -0.03 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 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.03 -0.08 0.01 14 1 0.14 0.04 -0.07 -0.26 -0.02 0.10 0.57 0.08 -0.16 15 1 0.05 0.08 -0.05 0.05 0.06 -0.01 -0.01 -0.03 0.01 16 1 -0.07 -0.02 0.05 0.14 0.04 -0.04 -0.30 -0.08 0.08 25 26 27 A A A Frequencies -- 1471.2181 1497.7142 1613.8188 Red. masses -- 1.2664 1.3063 1.1760 Frc consts -- 1.6150 1.7264 1.8045 IR Inten -- 0.0004 0.0000 0.0000 Raman Activ -- 13.3350 9.9098 42.4478 Depolar (P) -- 0.2649 0.5647 0.4637 Depolar (U) -- 0.4189 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 -0.03 -0.03 0.01 0.03 0.06 -0.03 0.22 0.42 -0.07 3 1 0.26 0.07 -0.07 0.05 0.00 0.02 0.40 -0.01 -0.12 4 6 0.02 -0.07 0.00 -0.01 0.00 0.02 -0.08 -0.02 0.02 5 6 -0.02 -0.03 0.02 -0.11 0.03 -0.02 0.02 0.01 0.01 6 1 -0.53 -0.08 0.14 0.04 0.00 0.00 0.18 -0.02 -0.06 7 6 0.02 0.03 -0.02 0.11 -0.03 0.02 -0.02 -0.01 -0.01 8 1 -0.18 -0.01 -0.11 0.48 -0.04 0.23 -0.06 0.02 -0.14 9 1 0.24 0.01 0.12 0.41 0.00 0.16 0.05 -0.14 -0.04 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 -0.01 -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 -0.03 13 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.51 0.08 -0.13 -0.04 0.00 0.00 -0.18 0.02 0.06 15 1 0.03 0.03 -0.01 -0.03 -0.06 0.03 -0.22 -0.42 0.07 16 1 -0.25 -0.07 0.07 -0.05 0.00 -0.02 -0.40 0.01 0.12 28 29 30 A A A Frequencies -- 1617.2558 1647.0983 1656.2370 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8196 1.7405 1.7760 IR Inten -- 2.6959 0.0000 12.6734 Raman Activ -- 0.0001 22.3563 0.0000 Depolar (P) -- 0.4947 0.7448 0.7412 Depolar (U) -- 0.6620 0.8537 0.8514 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 0.22 0.43 -0.07 0.05 0.10 -0.02 -0.03 -0.07 0.01 3 1 0.41 -0.02 -0.12 0.10 -0.01 -0.02 -0.07 0.00 0.01 4 6 -0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.01 0.01 0.03 -0.03 -0.04 -0.02 0.04 0.05 6 1 0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 -0.01 7 6 0.02 0.01 0.01 -0.03 0.03 0.04 -0.02 0.04 0.05 8 1 -0.08 0.02 -0.09 -0.21 -0.03 0.44 0.17 0.04 -0.46 9 1 0.03 -0.10 -0.04 -0.02 0.46 0.15 0.01 -0.47 -0.15 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 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.20 -0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 15 1 0.22 0.43 -0.06 -0.05 -0.10 0.02 -0.03 -0.07 0.01 16 1 0.41 -0.02 -0.12 -0.10 0.01 0.02 -0.07 0.00 0.01 31 32 33 A A A Frequencies -- 1855.5569 1858.0770 3198.7336 Red. masses -- 4.0000 4.0475 1.0574 Frc consts -- 8.1145 8.2331 6.3743 IR Inten -- 0.0146 16.8535 0.0000 Raman Activ -- 55.8764 0.0476 141.9151 Depolar (P) -- 0.1643 0.1636 0.1442 Depolar (U) -- 0.2823 0.2812 0.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.20 -0.12 0.06 0.00 0.00 0.00 2 1 0.02 -0.35 -0.01 -0.02 0.32 0.01 0.00 0.00 0.00 3 1 -0.33 0.17 0.10 0.31 -0.16 -0.09 0.00 -0.01 0.00 4 6 -0.25 -0.11 0.07 0.24 0.10 -0.07 0.00 0.00 0.00 5 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 6 1 0.25 -0.14 -0.07 -0.25 0.13 0.07 0.00 0.01 0.00 7 6 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.02 0.04 8 1 -0.10 0.02 0.02 0.12 -0.02 0.00 0.04 0.42 0.01 9 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.50 10 1 0.09 -0.01 -0.02 0.13 -0.02 -0.01 -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 0.23 0.10 -0.07 0.25 0.11 -0.07 0.00 0.00 0.00 13 6 -0.20 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 14 1 -0.24 0.13 0.07 -0.26 0.13 0.07 0.00 -0.01 0.00 15 1 -0.02 0.33 0.01 -0.02 0.34 0.01 0.00 0.00 0.00 16 1 0.32 -0.16 -0.09 0.33 -0.17 -0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3206.0399 3228.8978 3253.1138 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7730 6.8885 IR Inten -- 48.1999 0.0000 24.0526 Raman Activ -- 0.0001 111.2423 0.0002 Depolar (P) -- 0.1542 0.7444 0.5287 Depolar (U) -- 0.2672 0.8535 0.6917 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 0.02 0.06 -0.03 6 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 7 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 0.02 0.06 -0.03 8 1 0.05 0.46 0.02 0.05 0.56 0.04 -0.05 -0.52 -0.04 9 1 -0.17 -0.19 0.47 0.13 0.13 -0.37 -0.14 -0.15 0.40 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.14 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 3302.8021 3304.0713 3315.7361 Red. masses -- 1.0708 1.0697 1.0838 Frc consts -- 6.8822 6.8801 7.0202 IR Inten -- 0.1510 41.4175 7.0084 Raman Activ -- 48.6263 0.1789 107.1695 Depolar (P) -- 0.6503 0.5558 0.1507 Depolar (U) -- 0.7881 0.7145 0.2619 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 -0.05 0.01 2 1 0.31 -0.17 -0.09 0.29 -0.16 -0.08 0.33 -0.19 -0.09 3 1 0.00 0.30 0.00 0.00 0.29 0.00 0.01 0.67 0.00 4 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.57 0.00 -0.01 0.48 0.00 0.01 -0.61 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.05 0.00 0.01 0.10 0.01 0.00 -0.05 0.00 9 1 0.01 0.01 -0.04 0.02 0.02 -0.06 -0.02 -0.02 0.05 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 0.00 0.00 0.01 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 13 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 14 1 0.01 -0.51 0.00 -0.01 0.54 0.00 0.00 -0.06 0.00 15 1 -0.27 0.15 0.08 0.32 -0.18 -0.09 0.02 -0.01 0.00 16 1 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 3315.8391 3385.4030 3385.4753 Red. masses -- 1.0838 1.1139 1.1139 Frc consts -- 7.0211 7.5217 7.5220 IR Inten -- 5.1395 6.9355 38.3313 Raman Activ -- 146.3813 130.1200 23.5810 Depolar (P) -- 0.1519 0.5936 0.5925 Depolar (U) -- 0.2637 0.7450 0.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.07 0.01 -0.02 0.03 0.01 2 1 -0.04 0.02 0.01 0.61 -0.32 -0.18 0.25 -0.13 -0.07 3 1 0.00 -0.06 0.00 -0.02 -0.56 0.01 -0.01 -0.23 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 -0.02 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 -0.04 -0.05 0.01 0.02 -0.03 -0.01 -0.05 0.07 0.01 14 1 0.01 -0.61 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 15 1 0.33 -0.19 -0.09 -0.25 0.13 0.07 0.61 -0.32 -0.18 16 1 0.01 0.67 0.00 0.01 0.23 0.00 -0.02 -0.56 0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.464021323.262251340.18208 X 0.99998 0.00413 -0.00571 Y -0.00386 0.99889 0.04690 Z 0.00589 -0.04688 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76336 0.06545 0.06463 Rotational constants (GHZ): 15.90585 1.36386 1.34664 Zero-point vibrational energy 401689.9 (Joules/Mol) 96.00618 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.95 123.45 167.32 358.11 541.72 (Kelvin) 639.72 727.28 981.69 1071.60 1229.50 1403.47 1478.89 1511.38 1575.69 1600.13 1602.38 1669.35 1690.69 1693.86 1878.42 1981.84 2057.13 2076.86 2114.46 2116.75 2154.87 2321.92 2326.87 2369.80 2382.95 2669.73 2673.36 4602.26 4612.77 4645.66 4680.50 4751.99 4753.82 4770.60 4770.75 4870.83 4870.94 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121625 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.384 82.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.604 17.423 16.758 Vibration 1 0.598 1.968 4.110 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.161 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.113857D-55 -55.943638 -128.814988 Total V=0 0.268719D+15 14.429298 33.224687 Vib (Bot) 0.242596D-68 -68.615116 -157.992144 Vib (Bot) 1 0.288179D+01 0.459662 1.058412 Vib (Bot) 2 0.239796D+01 0.379842 0.874618 Vib (Bot) 3 0.175873D+01 0.245199 0.564592 Vib (Bot) 4 0.784545D+00 -0.105382 -0.242652 Vib (Bot) 5 0.481371D+00 -0.317520 -0.731118 Vib (Bot) 6 0.387365D+00 -0.411880 -0.948388 Vib (Bot) 7 0.323552D+00 -0.490056 -1.128396 Vib (V=0) 0.572559D+02 1.757820 4.047531 Vib (V=0) 1 0.342485D+01 0.534641 1.231056 Vib (V=0) 2 0.294953D+01 0.469753 1.081647 Vib (V=0) 3 0.232842D+01 0.367062 0.845192 Vib (V=0) 4 0.143033D+01 0.155436 0.357904 Vib (V=0) 5 0.119406D+01 0.077026 0.177358 Vib (V=0) 6 0.113250D+01 0.054037 0.124424 Vib (V=0) 7 0.109555D+01 0.039634 0.091261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160576D+06 5.205680 11.986522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043362 -0.000023400 -0.000013363 2 1 -0.000003584 0.000005868 0.000003625 3 1 0.000013989 -0.000000920 0.000007460 4 6 -0.000081369 -0.000005907 0.000027100 5 6 -0.000024398 0.000026718 0.000012558 6 1 0.000015481 0.000018301 -0.000011166 7 6 0.000036998 -0.000004550 -0.000016043 8 1 -0.000011335 -0.000002991 -0.000001791 9 1 0.000003774 -0.000006536 -0.000011687 10 1 0.000004043 0.000006120 -0.000001236 11 1 -0.000010164 -0.000008123 0.000009001 12 6 -0.000011681 -0.000001998 -0.000013090 13 6 0.000008420 0.000003261 0.000039244 14 1 0.000005831 -0.000006064 -0.000006649 15 1 0.000007246 -0.000000582 -0.000004310 16 1 0.000003388 0.000000805 -0.000019653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081369 RMS 0.000018974 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 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05655 0.06001 0.07432 0.07454 0.07906 Eigenvalues --- 0.09023 0.09845 0.10808 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20648 0.21200 Eigenvalues --- 0.24758 0.26928 0.28982 0.35446 0.47936 Eigenvalues --- 0.55987 0.63160 0.64845 0.75794 0.81829 Eigenvalues --- 0.89474 0.90963 0.93986 1.05868 1.07845 Eigenvalues --- 1.70219 1.70263 Angle between quadratic step and forces= 83.17 degrees. Linear search not attempted -- first point. TrRot= -0.000027 -0.000019 0.000021 0.000003 -0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.58706 0.00004 0.00000 0.00046 0.00043 -5.58663 Y1 0.41274 -0.00002 0.00000 0.00089 0.00084 0.41358 Z1 -0.27653 -0.00001 0.00000 -0.00044 -0.00043 -0.27695 X2 -7.31878 0.00000 0.00000 -0.00003 -0.00006 -7.31884 Y2 -0.52123 0.00001 0.00000 0.00213 0.00207 -0.51916 Z2 -0.76970 0.00000 0.00000 -0.00103 -0.00102 -0.77073 X3 -5.62380 0.00001 0.00000 0.00184 0.00180 -5.62200 Y3 2.44316 0.00000 0.00000 0.00092 0.00087 2.44403 Z3 -0.29102 0.00001 0.00000 0.00004 0.00005 -0.29097 X4 -3.53374 -0.00008 0.00000 -0.00047 -0.00050 -3.53424 Y4 -0.85800 -0.00001 0.00000 -0.00023 -0.00026 -0.85827 Z4 0.31960 0.00003 0.00000 0.00012 0.00013 0.31974 X5 -1.02769 -0.00002 0.00000 -0.00016 -0.00019 -1.02789 Y5 0.32180 0.00003 0.00000 -0.00098 -0.00101 0.32079 Z5 0.99625 0.00001 0.00000 0.00054 0.00056 0.99680 X6 -3.57110 0.00002 0.00000 -0.00104 -0.00105 -3.57215 Y6 -2.89282 0.00002 0.00000 -0.00016 -0.00020 -2.89302 Z6 0.31344 -0.00001 0.00000 -0.00041 -0.00039 0.31304 X7 1.02785 0.00004 0.00000 -0.00004 -0.00006 1.02779 Y7 -0.31995 0.00000 0.00000 -0.00090 -0.00091 -0.32086 Z7 -0.99714 -0.00002 0.00000 0.00039 0.00042 -0.99673 X8 -1.22725 -0.00001 0.00000 0.00011 0.00007 -1.22718 Y8 2.35706 0.00000 0.00000 -0.00100 -0.00102 2.35604 Z8 1.13772 0.00000 0.00000 0.00099 0.00101 1.13873 X9 -0.39660 0.00000 0.00000 -0.00024 -0.00028 -0.39688 Y9 -0.37173 -0.00001 0.00000 -0.00160 -0.00162 -0.37335 Z9 2.82083 -0.00001 0.00000 0.00031 0.00033 2.82115 X10 1.22652 0.00000 0.00000 0.00057 0.00055 1.22708 Y10 -2.35524 0.00001 0.00000 -0.00086 -0.00087 -2.35611 Z10 -1.13957 0.00000 0.00000 0.00089 0.00092 -1.13865 X11 0.39744 -0.00001 0.00000 -0.00064 -0.00066 0.39678 Y11 0.37490 -0.00001 0.00000 -0.00160 -0.00161 0.37328 Z11 -2.82145 0.00001 0.00000 0.00036 0.00038 -2.82108 X12 3.53449 -0.00001 0.00000 -0.00032 -0.00035 3.53414 Y12 0.85815 0.00000 0.00000 0.00005 0.00005 0.85820 Z12 -0.31946 -0.00001 0.00000 -0.00023 -0.00020 -0.31966 X13 5.58631 0.00001 0.00000 0.00024 0.00021 5.58653 Y13 -0.41462 0.00000 0.00000 0.00095 0.00096 -0.41366 Z13 0.27715 0.00004 0.00000 -0.00015 -0.00012 0.27703 X14 3.57305 0.00001 0.00000 -0.00095 -0.00100 3.57205 Y14 2.89289 -0.00001 0.00000 0.00005 0.00005 2.89294 Z14 -0.31222 -0.00001 0.00000 -0.00078 -0.00075 -0.31296 X15 7.31874 0.00001 0.00000 0.00003 0.00000 7.31873 Y15 0.51739 0.00000 0.00000 0.00167 0.00169 0.51908 Z15 0.77152 0.00000 0.00000 -0.00074 -0.00071 0.77081 X16 5.62081 0.00000 0.00000 0.00110 0.00109 5.62190 Y16 -2.44508 0.00000 0.00000 0.00096 0.00097 -2.44410 Z16 0.29122 -0.00002 0.00000 -0.00021 -0.00018 0.29105 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-4.468034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||# freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-2. 95654556,0.21841445,-0.14633084|H,-3.87293136,-0.27582402,-0.40730884| H,-2.97598532,1.29286395,-0.15399942|C,-1.86997337,-0.45403605,0.16912 742|C,-0.54383251,0.17028878,0.52719055|H,-1.88974434,-1.53081511,0.16 586271|C,0.54391502,-0.16931142,-0.52766522|H,-0.64943045,1.24730481,0 .60205322|H,-0.20987397,-0.1967095,1.49271702|H,0.64904691,-1.24633908 ,-0.60303344|H,0.21031737,0.19838652,-1.49304893|C,1.8703718,0.4541113 5,-0.1690499|C,2.95615053,-0.21940596,0.14666109|H,1.89077423,1.530853 45,-0.16521824|H,3.87290837,0.27379111,0.40826836|H,2.97440306,-1.2938 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 15:51:55 2014.