Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 516. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\g) frequ\boat TS _SL freq.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 -1.06978 1.20641 0.17855 C -1.38979 0.00027 -0.414 C -1.0701 -1.20623 0.17819 C 1.06974 -1.20646 0.1785 C 1.3898 -0.00024 -0.41398 C 1.07015 1.20621 0.17823 H -1.27576 2.1241 -0.33986 H -1.56718 0.00049 -1.47567 H 1.5671 -0.00037 -1.47566 H 1.0963 1.28094 1.24955 H 1.27637 2.12361 -0.34059 H -1.09578 1.28069 1.24991 H -1.27676 -2.1237 -0.34032 H -1.09635 -1.28071 1.24955 H 1.09581 -1.28061 1.24988 H 1.27616 -2.12416 -0.33972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069782 1.206412 0.178554 2 6 0 -1.389793 0.000265 -0.414005 3 6 0 -1.070100 -1.206228 0.178192 4 6 0 1.069737 -1.206463 0.178496 5 6 0 1.389802 -0.000239 -0.413981 6 6 0 1.070152 1.206206 0.178233 7 1 0 -1.275763 2.124098 -0.339863 8 1 0 -1.567185 0.000487 -1.475669 9 1 0 1.567098 -0.000374 -1.475662 10 1 0 1.096299 1.280945 1.249548 11 1 0 1.276368 2.123611 -0.340592 12 1 0 -1.095781 1.280695 1.249905 13 1 0 -1.276757 -2.123702 -0.340321 14 1 0 -1.096348 -1.280708 1.249552 15 1 0 1.095811 -1.280614 1.249879 16 1 0 1.276164 -2.124159 -0.339719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412640 1.381494 0.000000 4 C 3.224827 2.802951 2.139837 0.000000 5 C 2.802972 2.779595 2.802891 1.381466 0.000000 6 C 2.139934 2.802922 3.224984 2.412669 1.381449 7 H 1.073932 2.128183 3.376647 4.106421 3.409330 8 H 2.106684 1.076383 2.106778 3.338614 3.141807 9 H 3.338547 3.141707 3.338283 2.106717 1.076383 10 H 2.417538 3.253951 3.468013 2.708330 2.120118 11 H 2.572001 3.409165 4.106444 3.376617 2.128142 12 H 1.074238 2.120033 2.708139 3.467468 3.253833 13 H 3.376645 2.128249 1.073928 2.572262 3.409554 14 H 2.708045 2.120006 1.074267 2.417560 3.253903 15 H 3.467395 3.253827 2.417689 1.074262 2.119957 16 H 4.106674 3.409696 2.572117 1.073930 2.128254 6 7 8 9 10 6 C 0.000000 7 H 2.571821 0.000000 8 H 3.338367 2.425841 0.000000 9 H 2.106694 3.726295 3.134283 0.000000 10 H 1.074237 2.977215 4.020015 3.047982 0.000000 11 H 1.073935 2.552131 3.725835 2.425741 1.808606 12 H 2.417705 1.808614 3.047935 4.020047 2.192080 13 H 4.106723 4.247800 2.426014 3.726263 4.444176 14 H 3.467879 3.761799 3.047947 4.019949 3.371908 15 H 2.708017 4.443388 4.020122 3.047900 2.561559 16 H 3.376692 4.955806 3.726814 2.425999 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977798 0.000000 13 H 4.955615 3.761847 0.000000 14 H 4.443842 2.561403 1.808559 0.000000 15 H 3.761774 3.370961 2.978022 2.192159 0.000000 16 H 4.247770 4.443654 2.552922 2.977584 1.808567 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 1.069782 -1.206412 0.178554 2 6 0 1.389793 -0.000265 -0.414005 3 6 0 1.070100 1.206228 0.178192 4 6 0 -1.069737 1.206463 0.178496 5 6 0 -1.389802 0.000239 -0.413981 6 6 0 -1.070152 -1.206206 0.178233 7 1 0 1.275763 -2.124098 -0.339863 8 1 0 1.567185 -0.000487 -1.475669 9 1 0 -1.567098 0.000374 -1.475662 10 1 0 -1.096299 -1.280945 1.249548 11 1 0 -1.276368 -2.123611 -0.340592 12 1 0 1.095781 -1.280695 1.249905 13 1 0 1.276757 2.123702 -0.340321 14 1 0 1.096348 1.280708 1.249552 15 1 0 -1.095811 1.280614 1.249879 16 1 0 -1.276164 2.124159 -0.339719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352004 3.7587945 2.3803367 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 228.8348677887 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= 7.50D-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=4724547. 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) = -231.602802450 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0017 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=4700475. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.95D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.05D-13 3.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.28D-14 5.81D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.63D+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=4700843. 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= 4.62D-02 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52289 -0.50442 -0.48522 Alpha occ. eigenvalues -- -0.47663 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43026 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63303 0.84107 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00492 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25688 1.25782 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37361 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47396 1.61232 1.78598 Alpha virt. eigenvalues -- 1.84848 1.86665 1.97390 2.11069 2.63456 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.439279 -0.105854 -0.020014 -0.032996 0.081075 2 C 0.439279 5.282014 0.439168 -0.032999 -0.086030 -0.032997 3 C -0.105854 0.439168 5.342156 0.081252 -0.033003 -0.020013 4 C -0.020014 -0.032999 0.081252 5.342150 0.439159 -0.105844 5 C -0.032996 -0.086030 -0.033003 0.439159 5.282000 0.439291 6 C 0.081075 -0.032997 -0.020013 -0.105844 0.439291 5.342208 7 H 0.392458 -0.044223 0.003248 0.000120 0.000417 -0.009496 8 H -0.043457 0.407750 -0.043446 0.000473 -0.000294 0.000474 9 H 0.000475 -0.000293 0.000473 -0.043458 0.407752 -0.043459 10 H -0.016288 -0.000075 0.000332 0.000909 -0.054291 0.395194 11 H -0.009491 0.000417 0.000120 0.003248 -0.044233 0.392460 12 H 0.395202 -0.054308 0.000909 0.000333 -0.000076 -0.016286 13 H 0.003247 -0.044213 0.392456 -0.009491 0.000416 0.000120 14 H 0.000909 -0.054322 0.395189 -0.016296 -0.000075 0.000333 15 H 0.000333 -0.000074 -0.016294 0.395191 -0.054329 0.000909 16 H 0.000120 0.000416 -0.009496 0.392456 -0.044209 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043457 0.000475 -0.016288 -0.009491 0.395202 2 C -0.044223 0.407750 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003248 -0.043446 0.000473 0.000332 0.000120 0.000909 4 C 0.000120 0.000473 -0.043458 0.000909 0.003248 0.000333 5 C 0.000417 -0.000294 0.407752 -0.054291 -0.044233 -0.000076 6 C -0.009496 0.000474 -0.043459 0.395194 0.392460 -0.016286 7 H 0.468319 -0.002368 -0.000007 0.000226 -0.000081 -0.023481 8 H -0.002368 0.469711 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469727 0.002373 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477399 -0.023483 -0.001577 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468339 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001577 0.000227 0.477414 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044213 -0.054322 -0.000074 0.000416 3 C 0.392456 0.395189 -0.016294 -0.009496 4 C -0.009491 -0.016296 0.395191 0.392456 5 C 0.000416 -0.000075 -0.054329 -0.044209 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023488 0.000227 -0.000080 14 H -0.023488 0.477467 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477478 -0.023486 16 H -0.000080 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427205 2 C -0.219508 3 C -0.427198 4 C -0.427190 5 C -0.219500 6 C -0.427216 7 H 0.214961 8 H 0.208763 9 H 0.208757 10 H 0.217644 11 H 0.214945 12 H 0.217632 13 H 0.214934 14 H 0.217622 15 H 0.217612 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010745 3 C 0.005358 4 C 0.005369 5 C -0.010743 6 C 0.005373 APT charges: 1 1 C 0.064329 2 C -0.168897 3 C 0.064410 4 C 0.064462 5 C -0.168908 6 C 0.064293 7 H 0.004974 8 H 0.022923 9 H 0.022916 10 H 0.003725 11 H 0.004944 12 H 0.003707 13 H 0.004896 14 H 0.003661 15 H 0.003646 16 H 0.004920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073010 2 C -0.145975 3 C 0.072966 4 C 0.073028 5 C -0.145992 6 C 0.072962 Electronic spatial extent (au): = 587.7753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7158 ZZ= -36.1431 XY= 0.0011 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9288 YY= 3.1781 ZZ= 2.7507 XY= 0.0011 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0012 ZZZ= 1.4124 XYY= 0.0001 XXY= 0.0049 XXZ= -2.2493 XZZ= 0.0003 YZZ= -0.0024 YYZ= -1.4206 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1642 YYYY= -307.7448 ZZZZ= -89.1452 XXXY= 0.0079 XXXZ= -0.0009 YYYX= 0.0001 YYYZ= 0.0007 ZZZX= -0.0004 ZZZY= -0.0013 XXYY= -116.4643 XXZZ= -75.9960 YYZZ= -68.2327 XXYZ= -0.0013 YYXZ= 0.0001 ZZXY= 0.0021 N-N= 2.288348677887D+02 E-N=-9.960153465265D+02 KE= 2.312135720198D+02 Exact polarizability: 63.744 0.003 74.232 0.000 -0.002 50.335 Approx polarizability: 59.557 0.004 74.152 0.000 -0.004 47.597 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 --- -840.0502 -2.2053 -0.0005 -0.0003 0.0005 2.2200 Low frequencies --- 2.4592 155.2882 382.0312 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2476832 1.1580676 0.3271146 Diagonal vibrational hyperpolarizability: 0.0009391 0.0181391 -0.5270475 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 -- -840.0502 155.2882 382.0312 Red. masses -- 8.4532 2.2248 5.3906 Frc consts -- 3.5147 0.0316 0.4635 IR Inten -- 1.6247 0.0000 0.0607 Raman Activ -- 27.0171 0.1939 42.0395 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2475 441.9538 459.3528 Red. masses -- 4.5464 2.1414 2.1544 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0000 12.2294 0.0049 Raman Activ -- 21.0785 18.1700 1.7860 Depolar (P) -- 0.7500 0.7500 0.1182 Depolar (U) -- 0.8571 0.8571 0.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.18 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.19 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.13 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.19 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8526 494.2903 858.5082 Red. masses -- 1.7181 1.8145 1.4367 Frc consts -- 0.2141 0.2612 0.6239 IR Inten -- 2.7587 0.0412 0.1281 Raman Activ -- 0.6483 8.2010 5.1417 Depolar (P) -- 0.7484 0.1991 0.7299 Depolar (U) -- 0.8561 0.3321 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.04 0.01 4 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.12 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.01 11 1 -0.03 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.09 -0.37 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.01 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 0.09 0.37 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 0.27 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4650 872.1064 886.0633 Red. masses -- 1.2603 1.4577 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9358 71.8562 7.3824 Raman Activ -- 1.1366 6.2426 0.6226 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2616 1085.2704 1105.8336 Red. masses -- 1.2296 1.0423 1.8281 Frc consts -- 0.6976 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6494 Raman Activ -- 0.7806 3.8339 7.1538 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3351 1131.1442 1160.7278 Red. masses -- 1.0766 1.9132 1.2596 Frc consts -- 0.7948 1.4423 0.9999 IR Inten -- 0.2040 26.4681 0.1529 Raman Activ -- 0.0001 0.1137 19.2929 Depolar (P) -- 0.6639 0.7500 0.3203 Depolar (U) -- 0.7980 0.8571 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5766 1188.2547 1198.2076 Red. masses -- 1.2212 1.2187 1.2364 Frc consts -- 0.9725 1.0138 1.0458 IR Inten -- 31.5135 0.0000 0.0002 Raman Activ -- 2.9749 5.4112 6.9366 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.5404 1396.4877 1403.1459 Red. masses -- 1.2706 1.4487 2.0929 Frc consts -- 1.1115 1.6646 2.4277 IR Inten -- 20.3804 3.5373 2.1031 Raman Activ -- 3.2435 7.0454 2.6162 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.7075 1423.5070 1582.9843 Red. masses -- 1.8756 1.3469 1.3353 Frc consts -- 2.2211 1.6081 1.9714 IR Inten -- 0.1058 0.0000 10.4155 Raman Activ -- 9.9376 8.8522 0.0174 Depolar (P) -- 0.0499 0.7500 0.7498 Depolar (U) -- 0.0951 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7430 1671.4495 1687.0750 Red. masses -- 1.1983 1.2690 1.5060 Frc consts -- 1.8069 2.0889 2.5255 IR Inten -- 0.0000 0.5774 0.0715 Raman Activ -- 9.3328 3.5439 23.4153 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.03 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.08 -0.03 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.08 0.29 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.08 0.29 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.25 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.09 -0.32 0.05 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.09 -0.32 0.05 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.07 -0.26 31 32 33 A A A Frequencies -- 1687.1706 1747.5308 3301.9537 Red. masses -- 1.2405 2.8538 1.0711 Frc consts -- 2.0804 5.1347 6.8803 IR Inten -- 8.4638 0.0000 0.4214 Raman Activ -- 10.5490 22.1928 20.7266 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.02 0.15 -0.32 0.01 0.00 0.20 -0.04 0.21 0.12 8 1 0.00 0.01 -0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.06 0.31 0.06 0.01 0.30 0.08 0.00 -0.01 0.18 11 1 -0.02 0.15 -0.32 0.01 0.00 -0.20 -0.04 -0.21 -0.12 12 1 -0.06 0.31 0.06 0.01 -0.30 -0.08 0.00 0.01 -0.18 13 1 0.01 -0.16 -0.34 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.07 -0.33 0.06 -0.01 -0.30 0.07 0.00 -0.01 -0.20 15 1 0.07 -0.33 0.06 -0.01 0.30 -0.07 0.00 0.01 0.20 16 1 -0.01 -0.16 -0.34 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8257 3307.2264 3308.9046 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8063 6.9703 6.9363 IR Inten -- 0.0067 27.4394 31.0482 Raman Activ -- 26.9516 77.7783 2.1096 Depolar (P) -- 0.7500 0.6995 0.7500 Depolar (U) -- 0.8571 0.8232 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 -0.02 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.02 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.26 -0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4714 3324.5968 3379.7747 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9313 7.5044 IR Inten -- 30.9119 1.1400 0.0004 Raman Activ -- 0.2911 361.6247 23.5484 Depolar (P) -- 0.6614 0.0785 0.7500 Depolar (U) -- 0.7962 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.06 -0.26 -0.15 0.07 -0.33 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.06 -0.26 -0.15 0.07 0.33 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8725 3396.8110 3403.6358 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5819 12.5876 40.0687 Raman Activ -- 36.0294 92.0030 97.8943 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.32 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.32 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 397.94078 480.13830 758.18737 X 1.00000 0.00007 0.00000 Y -0.00007 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18039 0.11424 Rotational constants (GHZ): 4.53520 3.75879 2.38034 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.4 (Joules/Mol) 95.30267 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.42 549.66 568.67 635.87 660.91 (Kelvin) 661.62 711.17 1235.20 1245.21 1254.77 1274.85 1411.81 1561.46 1591.05 1610.47 1627.46 1670.03 1672.69 1709.63 1723.95 1753.21 2009.23 2018.81 2039.76 2048.11 2277.56 2301.67 2404.84 2427.32 2427.46 2514.30 4750.77 4752.02 4758.36 4760.77 4773.10 4783.35 4862.74 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257340D-56 -56.589494 -130.302124 Total V=0 0.185252D+14 13.267762 30.550152 Vib (Bot) 0.646222D-69 -69.189618 -159.314983 Vib (Bot) 1 0.130373D+01 0.115189 0.265232 Vib (Bot) 2 0.472601D+00 -0.325505 -0.749503 Vib (Bot) 3 0.452512D+00 -0.344370 -0.792941 Vib (Bot) 4 0.390543D+00 -0.408331 -0.940217 Vib (Bot) 5 0.370476D+00 -0.431240 -0.992967 Vib (Bot) 6 0.369920D+00 -0.431892 -0.994468 Vib (Bot) 7 0.334184D+00 -0.476014 -1.096062 Vib (V=0) 0.465198D+01 0.667638 1.537293 Vib (V=0) 1 0.189632D+01 0.277913 0.639917 Vib (V=0) 2 0.118801D+01 0.074819 0.172276 Vib (V=0) 3 0.117436D+01 0.069803 0.160727 Vib (V=0) 4 0.113445D+01 0.054784 0.126146 Vib (V=0) 5 0.112230D+01 0.050107 0.115377 Vib (V=0) 6 0.112197D+01 0.049979 0.115082 Vib (V=0) 7 0.110140D+01 0.041944 0.096580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134327 11.822225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020123 0.000009832 -0.000040365 2 6 -0.000004579 -0.000004154 0.000026793 3 6 0.000000402 0.000008459 0.000016873 4 6 -0.000007055 -0.000010852 0.000017506 5 6 -0.000004526 0.000025565 0.000022932 6 6 0.000027502 -0.000008213 -0.000042500 7 1 -0.000012902 0.000000610 0.000003527 8 1 0.000008271 -0.000003655 0.000013289 9 1 -0.000001964 0.000000786 0.000013542 10 1 0.000008798 -0.000005089 0.000002870 11 1 0.000004299 0.000003897 0.000007090 12 1 0.000000156 0.000002175 0.000003340 13 1 0.000015409 -0.000002742 -0.000013831 14 1 -0.000002207 -0.000006417 -0.000011276 15 1 -0.000000767 -0.000010674 -0.000006467 16 1 -0.000010715 0.000000470 -0.000013323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042500 RMS 0.000014026 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 --- -0.29502 0.00200 0.01294 0.01326 0.01570 Eigenvalues --- 0.01642 0.02293 0.02721 0.03240 0.03726 Eigenvalues --- 0.04340 0.04493 0.04588 0.05867 0.06304 Eigenvalues --- 0.08686 0.08962 0.09427 0.10102 0.10704 Eigenvalues --- 0.12077 0.17014 0.17216 0.18884 0.19088 Eigenvalues --- 0.19179 0.25775 0.26398 0.32085 0.34755 Eigenvalues --- 0.46094 0.54458 0.68655 0.70914 0.88226 Eigenvalues --- 1.02247 1.02857 1.04594 1.12914 1.25056 Eigenvalues --- 1.26038 1.39739 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X4 X3 X1 X6 Y5 1 0.48030 -0.48028 0.48026 -0.48024 -0.13598 Y2 Y3 Y6 Y4 Y1 1 -0.13598 0.06816 0.06807 0.06802 0.06793 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000014 0.000042 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.02159 -0.00002 0.00000 -0.00017 -0.00017 -2.02176 Y1 2.27979 0.00001 0.00000 0.00025 0.00027 2.28006 Z1 0.33742 -0.00004 0.00000 -0.00038 -0.00034 0.33708 X2 -2.62633 0.00000 0.00000 -0.00002 -0.00003 -2.62635 Y2 0.00050 0.00000 0.00000 -0.00009 -0.00007 0.00043 Z2 -0.78236 0.00003 0.00000 0.00027 0.00032 -0.78203 X3 -2.02220 0.00000 0.00000 -0.00003 -0.00004 -2.02223 Y3 -2.27944 0.00001 0.00000 0.00000 0.00001 -2.27943 Z3 0.33673 0.00002 0.00000 0.00038 0.00042 0.33716 X4 2.02151 -0.00001 0.00000 0.00004 0.00004 2.02155 Y4 -2.27988 -0.00001 0.00000 -0.00015 -0.00014 -2.28002 Z4 0.33731 0.00002 0.00000 -0.00022 -0.00018 0.33713 X5 2.62634 0.00000 0.00000 -0.00001 -0.00002 2.62632 Y5 -0.00045 0.00003 0.00000 0.00009 0.00011 -0.00034 Z5 -0.78231 0.00002 0.00000 0.00020 0.00024 -0.78207 X6 2.02229 0.00003 0.00000 0.00013 0.00013 2.02242 Y6 2.27940 -0.00001 0.00000 0.00005 0.00006 2.27946 Z6 0.33681 -0.00004 0.00000 0.00020 0.00024 0.33705 X7 -2.41084 -0.00001 0.00000 -0.00035 -0.00035 -2.41120 Y7 4.01396 0.00000 0.00000 -0.00008 -0.00007 4.01390 Z7 -0.64225 0.00000 0.00000 -0.00091 -0.00086 -0.64311 X8 -2.96155 0.00001 0.00000 0.00020 0.00018 -2.96137 Y8 0.00092 0.00000 0.00000 -0.00051 -0.00050 0.00042 Z8 -2.78861 0.00001 0.00000 0.00026 0.00031 -2.78830 X9 2.96139 0.00000 0.00000 -0.00007 -0.00008 2.96131 Y9 -0.00071 0.00000 0.00000 0.00024 0.00026 -0.00045 Z9 -2.78860 0.00001 0.00000 0.00022 0.00025 -2.78834 X10 2.07170 0.00001 0.00000 0.00002 0.00002 2.07173 Y10 2.42063 -0.00001 0.00000 -0.00014 -0.00012 2.42051 Z10 2.36130 0.00000 0.00000 0.00024 0.00027 2.36158 X11 2.41199 0.00000 0.00000 0.00037 0.00036 2.41235 Y11 4.01304 0.00000 0.00000 0.00013 0.00014 4.01318 Z11 -0.64363 0.00001 0.00000 0.00044 0.00048 -0.64315 X12 -2.07073 0.00000 0.00000 -0.00027 -0.00027 -2.07100 Y12 2.42016 0.00000 0.00000 0.00094 0.00096 2.42112 Z12 2.36198 0.00000 0.00000 -0.00042 -0.00037 2.36161 X13 -2.41272 0.00002 0.00000 0.00036 0.00034 -2.41238 Y13 -4.01322 0.00000 0.00000 0.00005 0.00007 -4.01315 Z13 -0.64311 -0.00001 0.00000 0.00009 0.00014 -0.64298 X14 -2.07180 0.00000 0.00000 0.00006 0.00006 -2.07174 Y14 -2.42019 -0.00001 0.00000 -0.00022 -0.00021 -2.42039 Z14 2.36131 -0.00001 0.00000 0.00033 0.00038 2.36169 X15 2.07078 0.00000 0.00000 0.00026 0.00025 2.07104 Y15 -2.42001 -0.00001 0.00000 -0.00101 -0.00099 -2.42100 Z15 2.36193 -0.00001 0.00000 -0.00031 -0.00027 2.36166 X16 2.41160 -0.00001 0.00000 -0.00043 -0.00044 2.41116 Y16 -4.01408 0.00000 0.00000 0.00021 0.00022 -4.01386 Z16 -0.64197 -0.00001 0.00000 -0.00107 -0.00104 -0.64301 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.656816D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RHF|3-21G|C6H10|IR511|02-Dec-2013| 0||# freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.0 6978193,1.20641216,0.17855365|C,-1.38979302,0.00026507,-0.41400472|C,- 1.07010028,-1.20622821,0.17819212|C,1.06973681,-1.20646279,0.17849633| C,1.38980156,-0.00023851,-0.41398069|C,1.07015221,1.20620586,0.1782334 8|H,-1.27576262,2.12409756,-0.33986269|H,-1.56718454,0.00048746,-1.475 66922|H,1.56709824,-0.00037375,-1.47566159|H,1.09629863,1.28094462,1.2 4954804|H,1.27636844,2.12361079,-0.34059169|H,-1.09578096,1.28069488,1 .24990521|H,-1.27675694,-2.12370244,-0.34032149|H,-1.09634813,-1.28070 782,1.24955248|H,1.09581129,-1.28061386,1.24987851|H,1.27616447,-2.124 15903,-0.33971851||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025| RMSD=6.789e-009|RMSF=1.403e-005|ZeroPoint=0.1518745|Thermal=0.157503|D ipole=-0.0000534,0.0001379,0.0623332|DipoleDeriv=0.0730836,-0.0705739, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:48:05 2013.