Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\gauche_frequency.chk 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 0.57418 1.02201 -0.51251 H 1.07598 1.98526 -0.45476 H 0.16234 0.95804 -1.51591 C -0.57423 1.02202 0.51251 H -1.0761 1.98523 0.45471 H -0.1624 0.95813 1.51593 C -1.63162 -0.0488 0.33968 H -2.44034 0.01573 1.04824 C 1.63167 -0.0487 -0.33959 H 2.44037 0.01588 -1.04817 C -1.6605 -0.99604 -0.57315 H -0.87917 -1.12512 -1.29561 H -2.47213 -1.69712 -0.62101 C 1.66052 -0.99607 0.5731 H 2.47216 -1.69715 0.62088 H 0.87915 -1.12532 1.29547 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 0.574176 1.022012 -0.512509 2 1 0 1.075978 1.985259 -0.454756 3 1 0 0.162344 0.958044 -1.515915 4 6 0 -0.574233 1.022016 0.512514 5 1 0 -1.076100 1.985226 0.454710 6 1 0 -0.162398 0.958131 1.515926 7 6 0 -1.631617 -0.048805 0.339681 8 1 0 -2.440337 0.015732 1.048237 9 6 0 1.631671 -0.048699 -0.339594 10 1 0 2.440372 0.015875 -1.048172 11 6 0 -1.660497 -0.996043 -0.573155 12 1 0 -0.879173 -1.125122 -1.295606 13 1 0 -2.472128 -1.697118 -0.621010 14 6 0 1.660523 -0.996073 0.573101 15 1 0 2.472158 -1.697148 0.620881 16 1 0 0.879151 -1.125324 1.295472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.086518 1.736651 0.000000 4 C 1.539322 2.141645 2.158972 0.000000 5 H 2.141659 2.336358 2.544054 1.087652 0.000000 6 H 2.158973 2.544042 3.049182 1.086519 1.736650 7 C 2.595842 3.478450 2.770429 1.514790 2.111661 8 H 3.540595 4.301453 3.773165 2.186768 2.468263 9 C 1.514799 2.111644 2.134521 2.595867 3.478476 10 H 2.186763 2.468235 2.509158 3.540607 4.301461 11 C 3.011642 4.048515 2.833726 2.535983 3.207178 12 H 2.708440 3.768834 2.339417 2.823559 3.574445 13 H 4.084777 5.116306 3.845930 3.504365 4.082367 14 C 2.536014 3.207261 3.229102 3.011725 4.048613 15 H 3.504389 4.082455 4.117181 4.084861 5.116408 16 H 2.823624 3.574600 3.571852 2.708581 3.769006 6 7 8 9 10 6 H 0.000000 7 C 2.134497 0.000000 8 H 2.509155 1.077147 0.000000 9 C 2.770441 3.333236 4.302496 0.000000 10 H 3.773175 4.302489 5.311897 1.077148 0.000000 11 C 3.229142 1.315813 2.064159 3.433713 4.250500 12 H 3.571893 2.097330 3.038483 2.894301 3.518874 13 H 4.117244 2.084783 2.391914 4.431438 5.220102 14 C 2.833880 3.433656 4.250478 1.315813 2.064153 15 H 3.846101 4.431375 5.220077 2.084782 2.391902 16 H 2.339702 2.894199 3.518826 2.097343 3.038488 11 12 13 14 15 11 C 0.000000 12 H 1.071944 0.000000 13 H 1.073564 1.822022 0.000000 14 C 3.513272 3.155753 4.358460 0.000000 15 H 4.358453 3.902763 5.097869 1.073564 0.000000 16 H 3.155676 3.131355 3.902681 1.071946 1.822013 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 -0.574176 1.022012 0.512509 2 1 0 -1.075978 1.985259 0.454756 3 1 0 -0.162344 0.958044 1.515915 4 6 0 0.574233 1.022016 -0.512514 5 1 0 1.076100 1.985226 -0.454710 6 1 0 0.162398 0.958131 -1.515926 7 6 0 1.631617 -0.048805 -0.339681 8 1 0 2.440337 0.015732 -1.048237 9 6 0 -1.631671 -0.048699 0.339594 10 1 0 -2.440372 0.015875 1.048172 11 6 0 1.660497 -0.996043 0.573155 12 1 0 0.879173 -1.125122 1.295606 13 1 0 2.472128 -1.697117 0.621010 14 6 0 -1.660523 -0.996073 -0.573101 15 1 0 -2.472158 -1.697148 -0.620881 16 1 0 -0.879151 -1.125324 -1.295472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943237 2.5966206 2.1657660 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 223.7686798057 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= 7.78D-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=4723737. 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) = -231.687716166 A.U. after 11 cycles NFock= 11 Conv=0.51D-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=4699412. 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= 1.65D+01 1.98D+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= 9.58D-01 2.04D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.66D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.51D-03 2.00D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.94D-04 4.53D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-05 6.94D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-07 1.59D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.68D-08 3.70D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-09 9.60D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-11 1.02D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.65D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 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=4699780. 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= 4.30D-02 3.59D-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= 1.21D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 54.64 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429628 0.390267 0.382910 0.257389 -0.041960 -0.042173 2 H 0.390267 0.506699 -0.028477 -0.041962 -0.003292 -0.001063 3 H 0.382910 -0.028477 0.509663 -0.042172 -0.001062 0.003378 4 C 0.257389 -0.041962 -0.042172 5.429630 0.390268 0.382909 5 H -0.041960 -0.003292 -0.001062 0.390268 0.506691 -0.028476 6 H -0.042173 -0.001063 0.003378 0.382909 -0.028476 0.509666 7 C -0.072134 0.003273 -0.002278 0.268253 -0.050667 -0.048613 8 H 0.002273 -0.000028 0.000023 -0.042422 -0.000822 -0.000361 9 C 0.268258 -0.050670 -0.048610 -0.072131 0.003273 -0.002277 10 H -0.042424 -0.000823 -0.000360 0.002273 -0.000028 0.000023 11 C -0.003164 -0.000034 0.002151 -0.069820 0.001055 0.000876 12 H -0.001318 0.000093 0.000036 -0.002900 0.000025 0.000042 13 H 0.000014 0.000000 -0.000044 0.002538 -0.000058 -0.000053 14 C -0.069813 0.001057 0.000874 -0.003162 -0.000034 0.002151 15 H 0.002537 -0.000058 -0.000053 0.000014 0.000000 -0.000044 16 H -0.002900 0.000025 0.000042 -0.001317 0.000093 0.000036 7 8 9 10 11 12 1 C -0.072134 0.002273 0.268258 -0.042424 -0.003164 -0.001318 2 H 0.003273 -0.000028 -0.050670 -0.000823 -0.000034 0.000093 3 H -0.002278 0.000023 -0.048610 -0.000360 0.002151 0.000036 4 C 0.268253 -0.042422 -0.072131 0.002273 -0.069820 -0.002900 5 H -0.050667 -0.000822 0.003273 -0.000028 0.001055 0.000025 6 H -0.048613 -0.000361 -0.002277 0.000023 0.000876 0.000042 7 C 5.255904 0.403814 0.003950 -0.000068 0.548277 -0.049627 8 H 0.403814 0.465889 -0.000068 0.000000 -0.044976 0.002265 9 C 0.003950 -0.000068 5.255884 0.403814 -0.001533 0.001306 10 H -0.000068 0.000000 0.403814 0.465896 0.000024 0.000027 11 C 0.548277 -0.044976 -0.001533 0.000024 5.202864 0.396642 12 H -0.049627 0.002265 0.001306 0.000027 0.396642 0.455056 13 H -0.052360 -0.002728 0.000007 0.000000 0.397006 -0.021468 14 C -0.001533 0.000024 0.548280 -0.044979 -0.002601 0.001270 15 H 0.000007 0.000000 -0.052361 -0.002728 0.000034 0.000010 16 H 0.001306 0.000027 -0.049624 0.002265 0.001271 0.000022 13 14 15 16 1 C 0.000014 -0.069813 0.002537 -0.002900 2 H 0.000000 0.001057 -0.000058 0.000025 3 H -0.000044 0.000874 -0.000053 0.000042 4 C 0.002538 -0.003162 0.000014 -0.001317 5 H -0.000058 -0.000034 0.000000 0.000093 6 H -0.000053 0.002151 -0.000044 0.000036 7 C -0.052360 -0.001533 0.000007 0.001306 8 H -0.002728 0.000024 0.000000 0.000027 9 C 0.000007 0.548280 -0.052361 -0.049624 10 H 0.000000 -0.044979 -0.002728 0.002265 11 C 0.397006 -0.002601 0.000034 0.001271 12 H -0.021468 0.001270 0.000010 0.000022 13 H 0.468722 0.000034 0.000000 0.000010 14 C 0.000034 5.202859 0.397006 0.396638 15 H 0.000000 0.397006 0.468726 -0.021469 16 H 0.000010 0.396638 -0.021469 0.455052 Mulliken charges: 1 1 C -0.457391 2 H 0.224993 3 H 0.223979 4 C -0.457389 5 H 0.224995 6 H 0.223979 7 C -0.207503 8 H 0.217090 9 C -0.207498 10 H 0.217088 11 C -0.428069 12 H 0.218520 13 H 0.208379 14 C -0.428072 15 H 0.208378 16 H 0.218523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 4 C -0.008415 7 C 0.009586 9 C 0.009589 11 C -0.001170 14 C -0.001171 APT charges: 1 1 C 0.066334 2 H -0.028031 3 H -0.013747 4 C 0.066337 5 H -0.028033 6 H -0.013747 7 C 0.040568 8 H -0.000881 9 C 0.040575 10 H -0.000887 11 C -0.144070 12 H 0.050810 13 H 0.029015 14 C -0.144068 15 H 0.029011 16 H 0.050814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024556 4 C 0.024557 7 C 0.039687 9 C 0.039688 11 C -0.064246 14 C -0.064243 Electronic spatial extent (au): = 654.9623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4557 Z= 0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4500 ZZ= -38.4981 XY= 0.0001 XZ= -2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= 0.0001 XZ= -2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 2.3617 ZZZ= 0.0008 XYY= -0.0001 XXY= -4.9994 XXZ= 0.0006 XZZ= 0.0008 YZZ= -0.5494 YYZ= -0.0001 XYZ= -3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6606 YYYY= -243.2238 ZZZZ= -130.5606 XXXY= 0.0001 XXXZ= -19.6739 YYYX= 0.0015 YYYZ= 0.0005 ZZZX= -5.0547 ZZZY= -0.0005 XXYY= -117.4512 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= -0.0004 YYXZ= 4.3248 ZZXY= -0.0006 N-N= 2.237686798057D+02 E-N=-9.857952740587D+02 KE= 2.312701610403D+02 Exact polarizability: 52.284 -0.001 59.408 -3.765 0.000 52.233 Approx polarizability: 40.823 -0.001 51.163 -4.159 0.000 49.276 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 --- -1.7980 -1.1839 -0.6371 -0.0006 -0.0005 -0.0001 Low frequencies --- 113.8276 137.3283 152.3082 Diagonal vibrational polarizability: 2.3455466 2.3569477 2.4406199 Diagonal vibrational hyperpolarizability: -0.0118981 -15.2002073 -0.0302383 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 -- 113.8276 137.3283 152.3082 Red. masses -- 2.3689 1.7458 2.5116 Frc consts -- 0.0181 0.0194 0.0343 IR Inten -- 0.0009 0.2730 0.0492 Raman Activ -- 13.8265 7.3056 4.6673 Depolar (P) -- 0.7469 0.7500 0.7255 Depolar (U) -- 0.8551 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.01 -0.01 0.06 0.01 -0.08 0.02 2 1 0.00 -0.06 0.03 0.07 0.03 0.16 0.12 -0.02 0.14 3 1 0.04 -0.04 0.01 -0.04 -0.15 0.06 0.03 -0.24 0.00 4 6 -0.02 -0.05 -0.02 -0.01 0.01 0.06 -0.01 -0.08 -0.02 5 1 0.00 -0.06 -0.03 0.07 -0.03 0.16 -0.12 -0.02 -0.14 6 1 -0.04 -0.04 -0.01 -0.04 0.15 0.06 -0.03 -0.24 0.00 7 6 -0.03 -0.07 -0.04 -0.08 -0.08 -0.09 0.14 0.08 0.06 8 1 -0.17 -0.23 -0.22 -0.26 -0.24 -0.31 0.24 0.28 0.18 9 6 0.03 -0.07 0.04 -0.08 0.08 -0.09 -0.14 0.08 -0.06 10 1 0.17 -0.23 0.22 -0.26 0.24 -0.31 -0.24 0.28 -0.18 11 6 0.14 0.12 0.14 0.08 0.04 0.02 0.17 0.00 -0.03 12 1 0.28 0.28 0.33 0.26 0.20 0.25 0.09 -0.20 -0.15 13 1 0.13 0.10 0.11 0.03 -0.03 -0.10 0.29 0.14 0.03 14 6 -0.14 0.12 -0.14 0.08 -0.04 0.02 -0.17 0.00 0.03 15 1 -0.13 0.10 -0.11 0.03 0.03 -0.10 -0.29 0.14 -0.03 16 1 -0.28 0.28 -0.33 0.26 -0.20 0.25 -0.09 -0.20 0.15 4 5 6 A A A Frequencies -- 288.8100 314.3147 530.5513 Red. masses -- 2.0343 2.5877 2.3299 Frc consts -- 0.1000 0.1506 0.3864 IR Inten -- 0.3995 0.2379 0.0569 Raman Activ -- 1.8432 1.9064 2.7161 Depolar (P) -- 0.5112 0.7500 0.7500 Depolar (U) -- 0.6765 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.11 0.12 -0.12 0.00 -0.07 -0.08 -0.01 2 1 0.17 -0.03 0.38 0.12 -0.11 0.21 -0.02 -0.07 -0.25 3 1 0.27 -0.30 0.02 0.15 -0.29 -0.02 -0.13 0.14 0.02 4 6 -0.10 -0.07 -0.11 0.12 0.12 0.00 0.07 -0.08 0.01 5 1 -0.17 -0.03 -0.38 0.12 0.11 0.21 0.02 -0.07 0.25 6 1 -0.27 -0.30 -0.02 0.15 0.28 -0.02 0.13 0.14 -0.02 7 6 -0.03 0.02 -0.01 0.04 0.05 -0.05 0.15 -0.03 -0.12 8 1 0.05 0.04 0.09 0.05 -0.10 -0.06 0.20 -0.01 -0.07 9 6 0.03 0.02 0.01 0.04 -0.05 -0.05 -0.15 -0.03 0.12 10 1 -0.05 0.04 -0.09 0.05 0.10 -0.06 -0.20 -0.01 0.07 11 6 -0.11 0.06 0.04 -0.15 0.12 0.03 -0.04 0.08 -0.02 12 1 -0.21 0.05 -0.07 -0.20 0.32 0.00 -0.24 0.30 -0.20 13 1 -0.09 0.10 0.19 -0.28 -0.03 0.13 -0.15 -0.01 0.29 14 6 0.11 0.06 -0.04 -0.15 -0.12 0.03 0.04 0.08 0.02 15 1 0.09 0.10 -0.19 -0.28 0.03 0.13 0.15 -0.01 -0.29 16 1 0.21 0.05 0.07 -0.20 -0.32 0.00 0.24 0.30 0.20 7 8 9 A A A Frequencies -- 589.1944 629.2344 685.6125 Red. masses -- 1.2498 1.2669 1.9515 Frc consts -- 0.2556 0.2955 0.5405 IR Inten -- 12.7600 12.0765 3.3091 Raman Activ -- 2.6964 24.5711 0.6676 Depolar (P) -- 0.7500 0.7392 0.7500 Depolar (U) -- 0.8571 0.8501 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 0.03 -0.01 0.00 -0.03 0.10 0.11 2 1 -0.13 -0.06 -0.26 -0.10 -0.08 -0.20 0.04 0.12 -0.03 3 1 -0.13 0.33 0.12 0.02 0.24 0.02 -0.22 0.07 0.18 4 6 0.00 -0.03 0.05 -0.03 -0.01 0.00 -0.03 -0.10 0.11 5 1 -0.13 0.06 -0.26 0.10 -0.08 0.20 0.04 -0.12 -0.03 6 1 -0.13 -0.33 0.12 -0.02 0.24 -0.02 -0.22 -0.07 0.18 7 6 0.06 0.04 0.01 -0.09 -0.04 -0.04 0.05 -0.06 -0.11 8 1 -0.08 -0.10 -0.16 0.07 0.17 0.16 0.13 0.15 0.00 9 6 0.06 -0.04 0.01 0.09 -0.04 0.04 0.05 0.06 -0.11 10 1 -0.08 0.10 -0.16 -0.07 0.17 -0.16 0.13 -0.15 0.00 11 6 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 0.05 -0.02 12 1 0.06 0.24 0.10 -0.11 -0.23 -0.16 -0.24 0.10 -0.26 13 1 -0.23 -0.24 -0.19 0.26 0.32 0.23 0.06 0.15 0.39 14 6 -0.02 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.05 -0.02 15 1 -0.23 0.24 -0.19 -0.26 0.32 -0.23 0.06 -0.15 0.39 16 1 0.06 -0.24 0.10 0.11 -0.23 0.16 -0.24 -0.10 -0.26 10 11 12 A A A Frequencies -- 823.1417 913.0309 1041.9799 Red. masses -- 3.3656 2.4645 1.6911 Frc consts -- 1.3436 1.2105 1.0817 IR Inten -- 0.1283 0.8119 4.9412 Raman Activ -- 15.4769 3.1833 3.7624 Depolar (P) -- 0.0887 0.7500 0.7500 Depolar (U) -- 0.1629 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.21 0.15 0.16 0.07 0.05 -0.03 0.16 -0.01 2 1 -0.16 0.16 0.37 0.24 0.09 -0.25 0.16 0.26 0.32 3 1 0.13 0.05 0.07 0.00 0.22 0.12 0.32 -0.13 -0.16 4 6 0.05 0.21 -0.15 0.16 -0.07 0.05 -0.03 -0.16 -0.01 5 1 0.16 0.16 -0.37 0.24 -0.09 -0.25 0.16 -0.26 0.32 6 1 -0.13 0.05 -0.07 0.00 -0.22 0.12 0.32 0.13 -0.16 7 6 0.10 -0.12 -0.05 -0.15 0.05 0.01 0.00 0.05 0.04 8 1 0.21 -0.17 0.07 -0.09 0.07 0.07 -0.10 0.13 -0.07 9 6 -0.10 -0.12 0.05 -0.15 -0.05 0.01 0.00 -0.05 0.04 10 1 -0.21 -0.17 -0.07 -0.09 -0.07 0.07 -0.10 -0.13 -0.07 11 6 0.05 -0.08 0.05 -0.05 0.07 -0.04 0.01 0.04 -0.02 12 1 -0.06 -0.06 -0.06 0.06 -0.20 0.03 -0.04 0.12 -0.06 13 1 0.08 -0.03 0.28 0.17 0.32 -0.21 -0.17 -0.17 -0.14 14 6 -0.05 -0.08 -0.05 -0.05 -0.07 -0.04 0.01 -0.04 -0.02 15 1 -0.08 -0.03 -0.28 0.17 -0.32 -0.21 -0.17 0.17 -0.14 16 1 0.06 -0.06 0.06 0.06 0.20 0.03 -0.04 -0.12 -0.06 13 14 15 A A A Frequencies -- 1073.1578 1097.0874 1107.0336 Red. masses -- 2.0801 1.5016 1.2496 Frc consts -- 1.4115 1.0649 0.9023 IR Inten -- 0.0656 5.9026 100.3377 Raman Activ -- 6.6796 1.6876 1.0309 Depolar (P) -- 0.6839 0.1135 0.7500 Depolar (U) -- 0.8123 0.2038 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.05 -0.08 0.05 -0.03 0.12 0.01 -0.02 0.00 2 1 0.17 0.04 -0.16 0.01 -0.06 -0.28 -0.02 -0.03 -0.05 3 1 0.26 0.18 -0.10 0.05 0.35 0.14 -0.05 0.02 0.02 4 6 -0.18 0.05 0.08 -0.05 -0.03 -0.12 0.01 0.02 0.00 5 1 -0.17 0.04 0.16 -0.01 -0.06 0.28 -0.02 0.03 -0.05 6 1 -0.26 0.18 0.10 -0.05 0.35 -0.14 -0.05 -0.02 0.02 7 6 0.03 -0.01 0.01 0.03 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.08 0.15 -0.10 0.13 -0.10 0.11 -0.10 -0.15 -0.13 9 6 -0.03 -0.01 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.01 10 1 0.08 0.15 0.10 -0.13 -0.10 -0.11 -0.10 0.15 -0.13 11 6 0.07 -0.05 0.03 0.01 0.03 0.05 0.05 0.06 0.07 12 1 -0.14 0.18 -0.14 0.03 -0.17 0.03 -0.28 -0.37 -0.36 13 1 -0.17 -0.31 0.24 -0.14 -0.18 -0.36 -0.14 -0.18 -0.20 14 6 -0.07 -0.05 -0.03 -0.01 0.03 -0.05 0.05 -0.06 0.07 15 1 0.17 -0.31 -0.24 0.14 -0.18 0.36 -0.14 0.18 -0.20 16 1 0.14 0.18 0.14 -0.03 -0.17 -0.03 -0.28 0.36 -0.36 16 17 18 A A A Frequencies -- 1116.0172 1164.8784 1173.4015 Red. masses -- 1.2548 1.1673 1.2616 Frc consts -- 0.9208 0.9332 1.0234 IR Inten -- 37.3589 2.9424 1.7506 Raman Activ -- 3.1616 0.3211 6.0432 Depolar (P) -- 0.7470 0.7500 0.7316 Depolar (U) -- 0.8552 0.8571 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.00 0.01 0.00 0.03 0.00 0.02 2 1 0.04 -0.01 -0.10 -0.04 -0.02 0.03 0.10 0.03 -0.12 3 1 0.04 0.12 0.03 0.12 0.05 -0.04 0.00 0.09 0.04 4 6 -0.03 -0.01 -0.03 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 1 -0.04 -0.01 0.10 -0.04 0.02 0.03 -0.10 0.03 0.12 6 1 -0.04 0.12 -0.03 0.12 -0.05 -0.04 0.00 0.09 -0.04 7 6 0.02 0.01 0.01 0.03 0.04 0.05 0.06 0.05 0.05 8 1 0.15 0.11 0.17 -0.30 -0.28 -0.36 -0.23 -0.40 -0.32 9 6 -0.02 0.01 -0.01 0.03 -0.04 0.05 -0.06 0.05 -0.05 10 1 -0.15 0.11 -0.17 -0.30 0.28 -0.36 0.23 -0.40 0.32 11 6 -0.05 -0.06 -0.05 -0.02 -0.03 -0.03 -0.03 -0.03 -0.02 12 1 0.30 0.32 0.39 -0.09 -0.04 -0.11 -0.03 -0.13 -0.04 13 1 0.12 0.14 0.13 0.17 0.21 0.28 0.19 0.24 0.17 14 6 0.05 -0.06 0.05 -0.02 0.03 -0.03 0.03 -0.03 0.02 15 1 -0.12 0.14 -0.13 0.17 -0.21 0.28 -0.19 0.24 -0.17 16 1 -0.30 0.32 -0.39 -0.09 0.04 -0.11 0.03 -0.13 0.04 19 20 21 A A A Frequencies -- 1222.6469 1241.2752 1359.4567 Red. masses -- 1.4827 1.6047 1.1573 Frc consts -- 1.3059 1.4568 1.2602 IR Inten -- 2.0593 2.5855 2.5296 Raman Activ -- 2.3390 0.7345 4.9322 Depolar (P) -- 0.7500 0.7349 0.7500 Depolar (U) -- 0.8571 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.03 -0.03 0.10 -0.01 -0.01 0.04 2 1 -0.06 0.05 0.12 -0.29 -0.16 0.02 -0.29 -0.15 0.08 3 1 -0.12 -0.14 0.03 -0.19 0.06 0.18 0.49 0.32 -0.14 4 6 -0.04 -0.05 0.00 0.03 -0.03 -0.10 -0.01 0.01 0.04 5 1 -0.06 -0.05 0.12 0.29 -0.16 -0.02 -0.29 0.15 0.08 6 1 -0.12 0.14 0.03 0.19 0.06 -0.18 0.49 -0.32 -0.14 7 6 0.10 0.00 -0.02 -0.06 0.05 0.06 0.00 -0.05 -0.04 8 1 0.16 -0.33 0.03 -0.22 0.18 -0.11 0.06 0.04 0.04 9 6 0.10 0.00 -0.02 0.06 0.05 -0.06 0.00 0.05 -0.04 10 1 0.16 0.33 0.03 0.22 0.18 0.11 0.06 -0.04 0.04 11 6 -0.08 0.04 0.01 0.05 -0.03 -0.03 -0.01 0.02 0.01 12 1 0.14 -0.28 0.17 -0.10 0.27 -0.13 0.01 -0.06 0.01 13 1 0.12 0.23 -0.30 -0.08 -0.16 0.24 0.03 0.07 -0.06 14 6 -0.08 -0.04 0.01 -0.05 -0.03 0.03 -0.01 -0.02 0.01 15 1 0.12 -0.23 -0.30 0.08 -0.16 -0.24 0.03 -0.07 -0.06 16 1 0.14 0.28 0.17 0.10 0.27 0.13 0.01 0.06 0.01 22 23 24 A A A Frequencies -- 1417.7344 1476.3914 1479.1095 Red. masses -- 1.1695 1.2578 1.2604 Frc consts -- 1.3850 1.6153 1.6246 IR Inten -- 1.5408 2.3330 0.2069 Raman Activ -- 8.4688 20.2417 22.8825 Depolar (P) -- 0.7327 0.7500 0.3822 Depolar (U) -- 0.8457 0.8571 0.5531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.01 0.00 0.00 0.02 0.01 0.02 2 1 0.54 0.29 -0.17 0.03 0.00 -0.06 0.04 0.02 -0.01 3 1 -0.21 -0.09 0.11 -0.01 -0.04 0.00 -0.25 -0.06 0.13 4 6 0.03 0.01 -0.04 0.01 0.00 0.00 -0.02 0.01 -0.02 5 1 -0.54 0.29 0.17 0.03 0.00 -0.06 -0.04 0.02 0.01 6 1 0.21 -0.09 -0.11 -0.01 0.04 0.00 0.25 -0.06 -0.13 7 6 -0.06 0.00 -0.01 0.05 0.01 -0.04 0.05 -0.01 -0.05 8 1 0.03 -0.03 0.08 -0.22 0.49 -0.31 -0.18 0.45 -0.27 9 6 0.06 0.00 0.01 0.05 -0.01 -0.04 -0.05 -0.01 0.05 10 1 -0.03 -0.03 -0.08 -0.22 -0.49 -0.31 0.18 0.45 0.27 11 6 0.03 -0.01 0.00 -0.05 -0.03 0.06 -0.05 -0.02 0.06 12 1 -0.03 0.04 -0.05 0.09 -0.25 0.18 0.08 -0.24 0.16 13 1 -0.02 -0.06 0.11 -0.01 0.00 0.01 0.00 0.01 -0.01 14 6 -0.03 -0.01 0.00 -0.05 0.03 0.06 0.05 -0.02 -0.06 15 1 0.02 -0.06 -0.11 -0.01 0.00 0.01 0.00 0.01 0.01 16 1 0.03 0.04 0.05 0.09 0.25 0.18 -0.08 -0.24 -0.16 25 26 27 A A A Frequencies -- 1509.3487 1532.3690 1609.1642 Red. masses -- 1.4406 1.3724 1.2070 Frc consts -- 1.9336 1.8987 1.8415 IR Inten -- 1.5696 5.4460 0.4492 Raman Activ -- 10.7570 3.6432 26.3929 Depolar (P) -- 0.1668 0.7500 0.7500 Depolar (U) -- 0.2858 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.02 -0.09 -0.08 0.04 0.00 -0.03 -0.03 2 1 -0.13 -0.09 0.01 0.54 0.23 -0.25 0.04 0.01 0.19 3 1 -0.52 -0.20 0.23 0.22 0.13 -0.08 -0.13 0.15 0.05 4 6 -0.12 0.04 0.02 -0.09 0.08 0.04 0.00 0.03 -0.03 5 1 0.13 -0.09 -0.01 0.54 -0.23 -0.25 0.04 -0.01 0.19 6 1 0.52 -0.20 -0.23 0.22 -0.13 -0.08 -0.13 -0.15 0.05 7 6 0.01 -0.03 0.01 0.03 -0.01 0.00 0.03 -0.07 0.05 8 1 0.13 -0.20 0.12 0.04 -0.05 0.00 -0.11 0.17 -0.08 9 6 -0.01 -0.03 -0.01 0.03 0.01 0.00 0.03 0.07 0.05 10 1 -0.13 -0.20 -0.12 0.04 0.05 0.00 -0.11 -0.17 -0.08 11 6 0.00 0.03 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.01 12 1 -0.03 0.08 -0.06 0.01 -0.01 0.01 -0.19 0.31 -0.14 13 1 0.03 0.06 -0.08 0.01 0.03 -0.05 0.19 0.22 -0.36 14 6 0.00 0.03 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.01 15 1 -0.03 0.06 0.08 0.01 -0.03 -0.05 0.19 -0.22 -0.36 16 1 0.03 0.08 0.06 0.01 0.01 0.01 -0.19 -0.31 -0.14 28 29 30 A A A Frequencies -- 1618.8944 1647.2083 1657.5928 Red. masses -- 1.1635 1.0963 1.0710 Frc consts -- 1.7967 1.7526 1.7338 IR Inten -- 2.3693 4.8479 17.6600 Raman Activ -- 5.4570 17.6879 14.3304 Depolar (P) -- 0.3485 0.4995 0.7500 Depolar (U) -- 0.5169 0.6662 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.04 -0.04 0.00 -0.03 -0.04 2 1 -0.11 -0.07 -0.04 0.12 0.06 0.47 0.14 0.09 0.43 3 1 -0.03 -0.10 -0.01 -0.18 0.46 0.09 -0.16 0.42 0.08 4 6 -0.01 0.00 0.01 -0.01 -0.04 0.04 0.00 0.03 -0.04 5 1 0.11 -0.07 0.04 -0.12 0.06 -0.47 0.14 -0.09 0.43 6 1 0.03 -0.10 0.01 0.18 0.46 -0.09 -0.16 -0.42 0.08 7 6 -0.02 0.06 -0.04 -0.01 0.01 -0.01 -0.01 0.02 -0.01 8 1 0.10 -0.16 0.07 0.03 -0.05 0.02 0.02 -0.03 0.01 9 6 0.02 0.06 0.04 0.01 0.01 0.01 -0.01 -0.02 -0.01 10 1 -0.10 -0.16 -0.07 -0.03 -0.05 -0.02 0.02 0.03 0.01 11 6 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 0.21 -0.34 0.16 0.01 -0.04 0.01 0.09 -0.16 0.06 13 1 -0.21 -0.23 0.38 -0.02 -0.03 0.04 -0.09 -0.09 0.15 14 6 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.21 -0.23 -0.38 0.02 -0.03 -0.04 -0.09 0.09 0.15 16 1 -0.21 -0.34 -0.16 -0.01 -0.04 -0.01 0.09 0.16 0.06 31 32 33 A A A Frequencies -- 1859.1836 1862.5309 3178.9217 Red. masses -- 3.9115 3.8593 1.0647 Frc consts -- 7.9660 7.8880 6.3395 IR Inten -- 8.2385 7.0415 13.9901 Raman Activ -- 6.0615 20.0245 39.5315 Depolar (P) -- 0.7500 0.0007 0.7500 Depolar (U) -- 0.8571 0.0015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.05 0.02 2 1 -0.08 -0.07 -0.08 -0.14 -0.09 -0.03 0.30 -0.58 0.05 3 1 -0.06 -0.12 0.00 -0.05 -0.13 -0.01 -0.11 0.03 -0.24 4 6 0.00 0.02 -0.01 0.00 -0.01 0.02 -0.02 -0.05 0.02 5 1 -0.08 0.07 -0.08 0.14 -0.09 0.03 0.30 0.58 0.05 6 1 -0.06 0.12 0.00 0.05 -0.13 0.01 -0.11 -0.03 -0.24 7 6 0.04 -0.20 0.17 -0.04 0.20 -0.17 0.00 0.00 0.00 8 1 -0.21 0.19 -0.02 0.21 -0.19 0.02 -0.03 0.00 0.03 9 6 0.04 0.20 0.17 0.04 0.20 0.17 0.00 0.00 0.00 10 1 -0.21 -0.19 -0.02 -0.21 -0.19 -0.02 -0.03 0.00 0.03 11 6 -0.01 0.18 -0.17 0.01 -0.18 0.16 0.00 0.00 0.00 12 1 0.28 -0.25 0.02 -0.27 0.26 -0.02 0.00 0.00 0.00 13 1 -0.25 -0.02 0.22 0.24 0.02 -0.21 0.00 0.00 0.00 14 6 -0.01 -0.18 -0.17 -0.01 -0.18 -0.16 0.00 0.00 0.00 15 1 -0.25 0.02 0.22 -0.24 0.02 0.21 0.00 0.00 0.00 16 1 0.28 0.25 0.02 0.27 0.26 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3192.4859 3207.0387 3220.4858 Red. masses -- 1.0588 1.1005 1.0949 Frc consts -- 6.3578 6.6687 6.6908 IR Inten -- 31.1926 14.3935 36.8995 Raman Activ -- 194.0816 134.4838 20.6913 Depolar (P) -- 0.0986 0.7391 0.7500 Depolar (U) -- 0.1795 0.8500 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.03 0.04 -0.04 -0.03 0.02 -0.05 2 1 -0.24 0.44 -0.04 0.22 -0.44 0.02 0.11 -0.23 0.00 3 1 0.19 -0.05 0.45 0.19 -0.02 0.46 0.25 -0.04 0.61 4 6 0.00 -0.03 0.03 0.03 0.04 0.04 -0.03 -0.02 -0.05 5 1 0.23 0.44 0.04 -0.22 -0.44 -0.02 0.11 0.23 0.00 6 1 -0.19 -0.05 -0.45 -0.19 -0.02 -0.47 0.25 0.04 0.61 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.01 0.04 0.00 0.00 0.00 0.02 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.01 -0.04 0.00 0.00 0.00 0.02 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3299.6165 3300.3008 3329.2685 Red. masses -- 1.0811 1.0812 1.0725 Frc consts -- 6.9352 6.9384 7.0038 IR Inten -- 39.2966 2.0094 13.4783 Raman Activ -- 15.4704 109.1984 30.8664 Depolar (P) -- 0.7496 0.4917 0.7475 Depolar (U) -- 0.8569 0.6592 0.8555 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 -0.02 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.00 0.02 0.03 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 -0.01 7 6 -0.04 0.00 0.04 -0.04 0.00 0.04 -0.01 -0.01 0.02 8 1 0.48 0.04 -0.43 0.50 0.04 -0.44 0.17 0.02 -0.15 9 6 -0.04 0.00 0.04 0.04 0.00 -0.04 -0.01 0.01 0.02 10 1 0.50 -0.04 -0.44 -0.48 0.04 0.42 0.18 -0.02 -0.16 11 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.04 -0.03 12 1 0.07 0.01 -0.06 0.07 0.01 -0.06 -0.30 -0.04 0.27 13 1 -0.18 0.15 -0.01 -0.19 0.16 -0.01 0.39 -0.33 0.02 14 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 15 1 -0.19 -0.16 -0.01 0.18 0.16 0.01 0.40 0.34 0.02 16 1 0.07 -0.01 -0.06 -0.07 0.01 0.06 -0.31 0.04 0.28 40 41 42 A A A Frequencies -- 3329.4870 3401.0130 3402.0315 Red. masses -- 1.0723 1.1128 1.1124 Frc consts -- 7.0036 7.5840 7.5859 IR Inten -- 6.0646 31.3878 3.9834 Raman Activ -- 233.2321 48.8066 40.4428 Depolar (P) -- 0.0758 0.7500 0.6742 Depolar (U) -- 0.1410 0.8571 0.8054 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.18 -0.02 0.16 -0.05 -0.01 0.05 0.06 0.01 -0.05 9 6 -0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.18 -0.02 -0.16 -0.05 0.01 0.05 -0.06 0.01 0.05 11 6 0.01 -0.04 0.03 0.06 -0.02 -0.03 -0.06 0.02 0.03 12 1 0.32 0.04 -0.28 -0.41 -0.07 0.38 0.41 0.07 -0.38 13 1 -0.40 0.34 -0.02 -0.31 0.27 -0.02 0.31 -0.28 0.02 14 6 -0.01 -0.04 -0.03 0.06 0.02 -0.03 0.06 0.02 -0.03 15 1 0.38 0.33 0.02 -0.31 -0.28 -0.02 -0.31 -0.27 -0.02 16 1 -0.30 0.04 0.27 -0.41 0.07 0.38 -0.40 0.07 0.38 ------------------- - 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 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 340.88229 695.03461 833.30388 X 0.99996 0.00000 -0.00891 Y 0.00000 1.00000 0.00000 Z 0.00891 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25409 0.12462 0.10394 Rotational constants (GHZ): 5.29432 2.59662 2.16577 Zero-point vibrational energy 402570.1 (Joules/Mol) 96.21656 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.77 197.58 219.14 415.53 452.23 (Kelvin) 763.34 847.72 905.33 986.44 1184.32 1313.65 1499.17 1544.03 1578.46 1592.77 1605.70 1676.00 1688.26 1759.11 1785.92 1955.95 2039.80 2124.20 2128.11 2171.61 2204.73 2315.23 2329.23 2369.96 2384.90 2674.95 2679.76 4573.75 4593.27 4614.21 4633.55 4747.41 4748.39 4790.07 4790.38 4893.29 4894.76 Zero-point correction= 0.153331 (Hartree/Particle) Thermal correction to Energy= 0.160017 Thermal correction to Enthalpy= 0.160961 Thermal correction to Gibbs Free Energy= 0.122887 Sum of electronic and zero-point Energies= -231.534385 Sum of electronic and thermal Energies= -231.527699 Sum of electronic and thermal Enthalpies= -231.526755 Sum of electronic and thermal Free Energies= -231.564829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.412 23.250 80.134 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.782 Vibrational 98.635 17.288 14.223 Vibration 1 0.607 1.938 3.203 Vibration 2 0.614 1.916 2.841 Vibration 3 0.619 1.900 2.643 Vibration 4 0.685 1.695 1.481 Vibration 5 0.702 1.646 1.340 Vibration 6 0.886 1.182 0.586 Vibration 7 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.299301D-56 -56.523892 -130.151070 Total V=0 0.100752D+15 14.003255 32.243687 Vib (Bot) 0.643810D-69 -69.191242 -159.318723 Vib (Bot) 1 0.179783D+01 0.254748 0.586579 Vib (Bot) 2 0.148171D+01 0.170764 0.393198 Vib (Bot) 3 0.133041D+01 0.123987 0.285490 Vib (Bot) 4 0.662571D+00 -0.178767 -0.411627 Vib (Bot) 5 0.600090D+00 -0.221784 -0.510676 Vib (Bot) 6 0.301284D+00 -0.521023 -1.199701 Vib (Bot) 7 0.256243D+00 -0.591349 -1.361630 Vib (V=0) 0.216723D+02 1.335904 3.076033 Vib (V=0) 1 0.236606D+01 0.374026 0.861227 Vib (V=0) 2 0.206380D+01 0.314667 0.724549 Vib (V=0) 3 0.192127D+01 0.283588 0.652985 Vib (V=0) 4 0.133006D+01 0.123871 0.285225 Vib (V=0) 5 0.128109D+01 0.107581 0.247714 Vib (V=0) 6 0.108376D+01 0.034932 0.080434 Vib (V=0) 7 0.106184D+01 0.026058 0.060000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.159057D+06 5.201554 11.977020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000452 0.000006029 0.000009196 2 1 -0.000000387 0.000001926 -0.000001179 3 1 0.000002197 -0.000000391 0.000000127 4 6 0.000010551 -0.000005168 0.000004261 5 1 -0.000001568 -0.000000531 -0.000000955 6 1 0.000001284 0.000002003 -0.000001061 7 6 -0.000012224 0.000009661 -0.000006019 8 1 0.000003239 -0.000002442 0.000004476 9 6 -0.000005364 -0.000006472 -0.000016927 10 1 0.000001245 0.000003916 0.000002765 11 6 -0.000007195 -0.000001961 -0.000009478 12 1 0.000002377 -0.000004054 0.000002559 13 1 0.000003468 -0.000002055 0.000003214 14 6 0.000004230 -0.000001978 0.000013312 15 1 -0.000000678 0.000000741 -0.000001814 16 1 -0.000001627 0.000000774 -0.000002476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016927 RMS 0.000005417 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 --- 0.00109 0.00123 0.00241 0.00691 0.00958 Eigenvalues --- 0.01997 0.02189 0.03130 0.03651 0.05933 Eigenvalues --- 0.05984 0.06239 0.06438 0.06753 0.07721 Eigenvalues --- 0.08172 0.09256 0.10524 0.12443 0.13988 Eigenvalues --- 0.14364 0.14731 0.19938 0.20802 0.20880 Eigenvalues --- 0.24539 0.27527 0.28150 0.35862 0.45043 Eigenvalues --- 0.52222 0.63812 0.74192 0.80732 0.81864 Eigenvalues --- 0.85799 0.88227 0.93679 1.05195 1.06304 Eigenvalues --- 1.70425 1.70443 Angle between quadratic step and forces= 74.72 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000003 -0.000013 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.08503 0.00000 0.00000 0.00004 0.00003 1.08507 Y1 1.93132 0.00001 0.00000 0.00005 0.00005 1.93137 Z1 -0.96850 0.00001 0.00000 0.00004 0.00003 -0.96847 X2 2.03330 0.00000 0.00000 0.00007 0.00006 2.03336 Y2 3.75160 0.00000 0.00000 0.00003 0.00003 3.75163 Z2 -0.85936 0.00000 0.00000 0.00014 0.00013 -0.85924 X3 0.30679 0.00000 0.00000 0.00007 0.00006 0.30685 Y3 1.81044 0.00000 0.00000 0.00016 0.00016 1.81060 Z3 -2.86466 0.00000 0.00000 0.00002 0.00001 -2.86465 X4 -1.08514 0.00001 0.00000 0.00002 0.00001 -1.08513 Y4 1.93133 -0.00001 0.00000 -0.00002 -0.00002 1.93131 Z4 0.96851 0.00000 0.00000 0.00000 -0.00001 0.96850 X5 -2.03353 0.00000 0.00000 0.00007 0.00007 -2.03347 Y5 3.75153 0.00000 0.00000 0.00001 0.00002 3.75155 Z5 0.85928 0.00000 0.00000 0.00007 0.00006 0.85934 X6 -0.30689 0.00000 0.00000 -0.00002 -0.00002 -0.30691 Y6 1.81061 0.00000 0.00000 -0.00013 -0.00012 1.81048 Z6 2.86468 0.00000 0.00000 0.00001 -0.00001 2.86468 X7 -3.08331 -0.00001 0.00000 -0.00011 -0.00012 -3.08343 Y7 -0.09223 0.00001 0.00000 0.00009 0.00010 -0.09213 Z7 0.64190 -0.00001 0.00000 -0.00011 -0.00013 0.64178 X8 -4.61157 0.00000 0.00000 -0.00012 -0.00013 -4.61170 Y8 0.02973 0.00000 0.00000 0.00018 0.00019 0.02992 Z8 1.98088 0.00000 0.00000 -0.00014 -0.00015 1.98073 X9 3.08341 -0.00001 0.00000 0.00000 -0.00001 3.08340 Y9 -0.09203 -0.00001 0.00000 -0.00002 -0.00002 -0.09204 Z9 -0.64174 -0.00002 0.00000 -0.00007 -0.00009 -0.64183 X10 4.61163 0.00000 0.00000 0.00004 0.00004 4.61167 Y10 0.03000 0.00000 0.00000 0.00009 0.00009 0.03009 Z10 -1.98076 0.00000 0.00000 -0.00001 -0.00002 -1.98078 X11 -3.13789 -0.00001 0.00000 -0.00004 -0.00005 -3.13794 Y11 -1.88225 0.00000 0.00000 -0.00008 -0.00007 -1.88232 Z11 -1.08311 -0.00001 0.00000 0.00004 0.00003 -1.08308 X12 -1.66140 0.00000 0.00000 0.00010 0.00009 -1.66130 Y12 -2.12617 0.00000 0.00000 -0.00032 -0.00032 -2.12649 Z12 -2.44834 0.00000 0.00000 0.00024 0.00023 -2.44811 X13 -4.67165 0.00000 0.00000 -0.00002 -0.00003 -4.67168 Y13 -3.20709 0.00000 0.00000 -0.00011 -0.00010 -3.20719 Z13 -1.17354 0.00000 0.00000 0.00014 0.00013 -1.17341 X14 3.13793 0.00000 0.00000 0.00002 0.00002 3.13795 Y14 -1.88231 0.00000 0.00000 0.00001 0.00001 -1.88230 Z14 1.08300 0.00001 0.00000 -0.00004 -0.00005 1.08295 X15 4.67170 0.00000 0.00000 0.00002 0.00001 4.67171 Y15 -3.20714 0.00000 0.00000 0.00001 0.00001 -3.20714 Z15 1.17330 0.00000 0.00000 -0.00005 -0.00006 1.17323 X16 1.66135 0.00000 0.00000 -0.00002 -0.00003 1.66132 Y16 -2.12655 0.00000 0.00000 0.00000 0.00000 -2.12656 Z16 2.44809 0.00000 0.00000 -0.00009 -0.00011 2.44798 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.244812D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|JX1011|28-Nov-2013 |0||# freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.57 417559,1.02201178,-0.5125085|H,1.07597761,1.98525881,-0.45475623|H,0.1 6234399,0.95804354,-1.51591476|C,-0.5742326,1.02201572,0.51251384|H,-1 .0761003,1.98522603,0.45471048|H,-0.16239767,0.95813103,1.5159256|C,-1 .63161739,-0.04880467,0.339681|H,-2.4403373,0.0157322,1.04823709|C,1.6 3167073,-0.04869898,-0.33959406|H,2.4403715,0.01587521,-1.04817153|C,- 1.66049744,-0.99604327,-0.57315459|H,-0.87917288,-1.12512237,-1.295605 5|H,-2.4721282,-1.6971175,-0.62101048|C,1.66052348,-0.99607319,0.57310 098|H,2.47215845,-1.69714771,0.62088132|H,0.87915056,-1.12532356,1.295 47202||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6877162|RMSD=5.066e- 009|RMSF=5.417e-006|ZeroPoint=0.1533309|Thermal=0.160017|Dipole=-0.000 063,0.1792713,-0.0000552|DipoleDeriv=0.0691477,0.0067021,0.0738766,0.0 357498,0.0741335,0.0270705,0.0442382,0.0313408,0.0557214,-0.0420407,-0 .0681472,-0.0121269,-0.0747751,-0.1316057,0.025812,0.0180492,-0.014257 5,0.0895542,0.0118611,0.0618208,-0.0879404,0.0332847,0.0493575,-0.0269 297,-0.0523814,0.0012389,-0.10246,0.0691819,-0.0066797,0.073915,-0.035 7717,0.0740862,-0.0270866,0.0442557,-0.0312921,0.0557434,-0.0420588,0. 0681444,-0.0121401,0.074772,-0.1315924,-0.0258114,0.0180443,0.0142669, 0.0895529,0.0118699,-0.0618112,-0.0879367,-0.0332776,0.049364,0.026913 1,-0.0523853,-0.0012564,-0.1024751,0.0937656,0.1566053,-0.06702,0.1230 725,0.0295995,0.1523037,-0.1289827,0.101496,-0.0016603,-0.0704877,-0.0 377258,0.1138818,-0.0526478,0.0602031,-0.0440622,0.1192626,-0.0446738, 0.0076401,0.0938113,-0.1566535,-0.066949,-0.1230633,0.0295269,-0.15224 4,-0.1289703,-0.1015839,-0.0016121,-0.070501,0.0377219,0.1138507,0.052 6465,0.0602168,0.0440495,0.1192754,0.0447076,0.0076223,-0.0601331,0.07 65105,-0.1423349,0.113503,-0.1803211,0.0566104,-0.1533198,0.0605827,-0 .1917556,0.0237668,-0.0167241,0.1131564,-0.0276417,0.0862313,-0.029243 1,0.1214686,-0.0410723,0.0424309,-0.0259073,-0.1248378,0.008484,-0.126 8456,0.0124334,-0.0576867,0.0316481,-0.0489861,0.1005182,-0.0601181,-0 .0764431,-0.1423749,-0.1134631,-0.1802537,-0.0566477,-0.1533396,-0.060 5596,-0.1918312,-0.0259162,0.1248179,0.0084946,0.1268464,0.0124076,0.0 576865,0.0316672,0.0489714,0.1005413,0.0237585,0.0166995,0.1131637,0.0 276111,0.0862133,0.0292658,0.1214695,0.0410774,0.0424694|Polar=52.2837 489,0.0005107,59.4076387,-3.765139,-0.0001416,52.2332171|PolarDeriv=2. 0944316,-0.5459625,-3.510743,-0.2942636,-0.710484,3.985074,0.8779178,- 3.2108596,-5.9578809,0.0371843,1.0301273,0.5098501,-2.2274382,-1.08536 47,-0.4559734,4.5333236,-1.3742681,4.6770273,2.9805299,2.9143033,2.627 315,0.0368763,-0.2378605,-0.3927198,1.1723898,2.7303988,9.1736408,-0.2 545288,-1.0118157,0.2868965,0.493514,-0.0451682,-0.1530725,0.3357049,2 .3699938,-0.8331567,-2.599259,0.5262202,0.143645,-2.3125408,0.5954968, -1.7114309,-0.3073439,-0.1913762,1.3507724,0.1645195,-2.096145,0.36578 68,-0.6132019,0.7455478,-0.8597107,-2.1970965,1.5830067,-7.5733408,-2. 0948824,-0.546331,3.5110127,0.2940509,-0.7105235,-3.9854476,0.8777059, 3.210869,-5.957141,0.0368497,-1.0304658,0.5093673,2.2273571,-1.0857735 ,0.4559935,-4.5333875,-1.3744042,-4.6775238,-2.9808875,2.9145232,-2.62 77298,-0.0368851,-0.2378783,0.3927357,1.1725626,-2.7305442,9.1733925,- 0.2544764,1.0117791,0.2869538,-0.4935571,-0.045056,0.1527905,-0.335780 6,2.3699532,0.8331662,2.599118,0.5263027,-0.1437668,2.312629,0.5954968 ,1.7116526,-0.3070844,0.1913624,1.3509464,0.1646144,2.0963276,0.366026 8,0.6129749,0.7455615,0.8596389,2.1969953,1.5832767,7.5737521,1.877930 3,0.8559088,-3.009077,-0.2551245,0.9550148,4.3146935,-1.5450626,-0.877 6058,8.0791381,-0.657233,4.0426525,-0.2955911,-1.0770395,2.6268682,0.4 344,4.7591525,3.5790786,5.4884018,-5.8996571,0.5212083,0.4465337,3.262 7225,-0.2653286,-2.3008666,0.5529594,-0.9297044,0.2671621,0.4097779,1. 3772548,0.5062843,2.4000738,-0.0766622,1.0233983,-3.3998123,0.3926529, 3.6162941,-1.8761048,0.855865,3.0093717,0.2559482,0.9557093,-4.3140543 ,-1.5445339,0.8776768,8.0816464,-0.6570097,-4.0416999,-0.295886,1.0781 651,2.6270193,-0.433683,-4.7584693,3.5796323,-5.4864368,5.8994955,0.52 14843,-0.4466786,-3.2625948,-0.2655483,2.3005432,0.5530332,0.9295813,0 .2671967,0.4096762,-1.3772888,0.5061434,-2.4003231,-0.0768966,-1.02354 56,3.399793,0.3928318,-3.6165506,-0.1092495,0.4806195,4.2582171,-0.368 1179,-0.3764715,-3.775448,2.1794388,1.6332517,-7.5062395,1.1546222,-3. 6070769,0.440165,0.0780838,-2.7386338,-0.2508658,-4.1752414,-3.7796702 ,-6.4991532,3.6116546,-1.0632112,-0.0181548,-1.8635219,0.6438015,1.746 6527,-0.6852343,0.2724584,-0.943587,-0.2524877,-1.4905944,-0.8826277,- 0.7481917,0.426504,-1.3452178,2.2816734,-1.1657159,-3.141388,-5.457343 4,-3.6890108,-2.8989785,-1.159795,-0.6041436,0.185445,-2.2452984,-3.63 22774,-4.4634948,-0.6017895,-1.0095293,-0.930712,-0.4643337,0.1470574, -0.5617133,-0.9161426,-1.6051733,-0.503516,0.1088612,0.481061,-4.25777 18,0.3677434,-0.3777653,3.7751957,2.1793203,-1.6329286,-7.5072537,1.15 38873,3.6061115,0.4407253,-0.0783066,-2.7393553,0.2505657,4.1749013,-3 .7804101,6.498964,5.4574704,-3.689233,2.8990609,1.1595802,-0.6037228,- 0.1855846,-2.2453174,3.6322228,-4.4637425,-0.6014106,1.0095006,-0.9306 187,0.4642411,0.1473423,0.5616677,0.9162088,-1.6049807,0.5028822,-3.61 21078,-1.0637478,0.0177439,1.863293,0.6442071,-1.7464407,-0.6854531,-0 .2725251,-0.9445561,-0.2521957,1.4908625,-0.8827637,0.7479818,0.427009 8,1.3453275,-2.2818225,-1.1658035,3.1405783|HyperPolar=0.0013448,-23.6 475646,-0.0020001,28.7767146,0.0016475,-9.0275621,-0.0002798,0.0012967 ,0.6941992,0.0010115|PG=C01 [X(C6H10)]|NImag=0||0.53565263,0.04713141, 0.57866982,0.03775645,0.01046858,0.59689214,-0.11325530,-0.10954222,-0 .00636126,0.13185647,-0.11355125,-0.26909765,-0.01615754,0.11840998,0. 29924086,-0.00704395,-0.01658285,-0.05754078,0.00550656,0.01787157,0.0 6139155,-0.09833463,-0.00636056,-0.09783094,-0.00796268,-0.00218449,-0 .01730939,0.11083739,-0.00610996,-0.05557158,-0.01724032,-0.01455868,- 0.00297187,-0.03439880,0.00541406,0.06360420,-0.09532127,-0.01791361,- 0.28961095,-0.00145547,-0.00156410,-0.00293656,0.10593404,0.02010556,0 .31952569,-0.13709606,-0.00091872,0.04264364,-0.01775529,0.00238127,0. 01581133,0.01049974,0.00086826,-0.00871633,0.53566334,0.00091960,-0.09 535552,0.00061414,-0.02558752,0.00045770,0.02540046,0.00129317,-0.0000 3159,-0.00162242,-0.04712345,0.57866487,0.04264305,-0.00061445,-0.1374 9980,-0.00160059,-0.00116710,0.00094271,0.03024054,0.00060895,-0.02581 914,0.03776203,-0.01046014,0.59689480,-0.01775641,0.02558539,-0.001603 02,0.00003785,0.00008921,-0.00084557,0.00078768,-0.00022270,0.00016766 ,-0.11327070,0.10955229,-0.00636822,0.13187175,-0.00238167,0.00045798, 0.00116674,-0.00008935,0.00170885,0.00015963,0.00017209,-0.00024164,-0 .00057304,0.11356249,-0.26908065,0.01616914,-0.11842260,0.29922020,0.0 1581289,-0.02539846,0.00094475,-0.00084557,-0.00015968,0.00163776,-0.0 0080233,-0.00028227,0.00016362,-0.00705110,0.01659453,-0.05754199,0.00 551503,-0.01788520,0.06139279,0.01049964,-0.00129004,0.03024113,0.0007 8770,-0.00017207,-0.00080237,-0.00418131,0.00004710,0.00417227,-0.0983 3602,0.00635217,-0.09782991,-0.00796408,0.00218299,-0.01731217,0.11083 934,-0.00086820,-0.00003223,-0.00060832,0.00022277,-0.00024157,0.00028 230,-0.00004722,0.00009505,-0.00056338,0.00610209,-0.05557034,0.017220 35,0.01455872,-0.00296837,0.03439715,-0.00540246,0.06360193,-0.0087167 0,0.00161990,-0.02581859,0.00016754,0.00057315,0.00016358,0.00417213,0 .00056336,-0.00208564,-0.09532176,0.01789290,-0.28960935,-0.00145652,0 .00156414,-0.00293880,0.10593505,-0.02008114,0.31952478,-0.02051336,-0 .02262341,-0.00345226,-0.00296308,0.00034059,0.00298368,0.00128287,-0. 00000826,-0.00130811,-0.15231333,-0.05047507,0.00203644,0.01308795,0.0 1030470,0.00204802,-0.01078379,-0.01371816,-0.00164673,0.51608740,0.00 021704,0.00168157,0.00373212,0.00122733,0.00122868,-0.00162671,0.00048 004,0.00010771,-0.00082438,-0.05190923,-0.14744607,-0.01123164,-0.0305 1353,-0.03049536,-0.00850614,-0.00049990,-0.00109471,-0.00250189,0.098 48670,0.62919410,0.01871900,0.02292115,0.00474041,0.00514360,-0.000047 54,-0.00453492,0.00005455,0.00067399,0.00082316,-0.00253040,-0.0156622 6,-0.10269675,0.00057596,-0.00162393,-0.00026034,-0.02638520,-0.032081 60,-0.00277123,-0.16398865,0.34839384,0.66652174,-0.00076258,-0.004591 21,-0.00247446,-0.00112487,0.00006166,0.00111299,0.00018584,0.00012375 ,0.00004503,-0.01651597,0.00199364,0.01831966,0.00081619,-0.00078291,0 .00019099,0.00018975,0.00078751,-0.00067138,-0.22969010,0.01002312,0.1 5044826,0.23840060,-0.00299016,-0.00348138,-0.00248441,-0.00112845,-0. 00007137,0.00091555,0.00040572,-0.00002294,-0.00004785,-0.02162761,0.0 0333846,0.01659732,0.00110201,0.00092145,0.00047268,0.00020030,0.00062 704,-0.00048123,0.00606878,-0.06366016,-0.01509671,-0.00247493,0.06054 126,-0.00061679,-0.00124290,0.00062041,-0.00003691,-0.00002421,0.00027 723,-0.00016451,-0.00015149,0.00022889,-0.00447073,-0.00229131,0.00577 140,0.00015357,0.00036056,0.00004572,0.00092908,0.00086264,0.00052464, 0.14583797,-0.01809190,-0.18785498,-0.16649776,0.02852317,0.19374174,- 0.15231619,0.05046606,0.00203188,0.01308639,-0.01030156,0.00204849,-0. 01078409,0.01371621,-0.00164753,-0.02051370,0.02261962,-0.00345408,-0. 00296258,-0.00034063,0.00298325,0.00128291,0.00000828,-0.00130798,-0.0 0009223,0.00011224,-0.00070145,0.00054597,-0.00010244,0.00017030,0.516 08513,0.05190634,-0.14743172,0.01123715,0.03051787,-0.03049481,0.00850 816,0.00049774,-0.00109229,0.00250105,-0.00021850,0.00168201,-0.003731 39,-0.00122746,0.00122864,0.00162651,-0.00048004,0.00010789,0.00082408 ,-0.00011242,0.00123114,0.00093027,-0.00020386,-0.00027209,-0.00000489 ,-0.09846174,0.62926072,-0.00253130,0.01565871,-0.10269790,0.00057472, 0.00162606,-0.00026039,-0.02638581,0.03207826,-0.00277265,0.01871997,- 0.02291929,0.00474250,0.00514381,0.00004764,-0.00453478,0.00005478,-0. 00067448,0.00082342,-0.00070133,-0.00093043,-0.00005823,0.00003171,0.0 0029130,0.00013928,-0.16398946,-0.34840506,0.66643914,-0.01651867,-0.0 0199398,0.01832114,0.00081649,0.00078275,0.00019097,0.00018969,-0.0007 8743,-0.00067137,-0.00076321,0.00459111,-0.00247514,-0.00112498,-0.000 06169,0.00111302,0.00018587,-0.00012371,0.00004507,0.00054591,0.000204 00,0.00003181,-0.00007105,-0.00014051,0.00002220,-0.22968099,-0.010033 31,0.15044077,0.23839533,0.02162618,0.00333942,-0.01659519,-0.00110203 ,0.00092162,-0.00047290,-0.00020011,0.00062686,0.00048121,0.00299042,- 0.00348056,0.00248431,0.00112839,-0.00007136,-0.00091539,-0.00040572,- 0.00002299,0.00004801,0.00010247,-0.00027207,-0.00029122,0.00014048,0. 00012570,0.00003277,-0.00607435,-0.06365925,0.01510145,0.00248602,0.06 054466,-0.00447218,0.00229144,0.00577178,0.00015359,-0.00036072,0.0000 4573,0.00092921,-0.00086251,0.00052457,-0.00061689,0.00124279,0.000619 98,-0.00003692,0.00002423,0.00027724,-0.00016448,0.00015145,0.00022897 ,0.00017028,0.00000499,0.00013946,0.00002219,-0.00003280,-0.00000147,0 .14583925,0.01810179,-0.18785962,-0.16649431,-0.02853378,0.19374087,0. 00088332,0.00023368,-0.00181133,0.00020547,0.00021544,-0.00015180,-0.0 0016884,-0.00036794,0.00061315,0.00735013,-0.02308529,-0.01970669,-0.0 0306490,-0.00361682,-0.00089764,-0.00264964,-0.00286752,-0.00106761,-0 .12411814,-0.02732944,0.01535717,0.00539180,0.02176239,0.02563471,-0.0 0091322,0.00055158,-0.00013102,-0.00015244,0.00001709,0.00004341,0.588 26213,0.00129185,0.00014750,-0.00005664,0.00032650,0.00010911,-0.00052 587,-0.00114218,-0.00012824,0.00010821,-0.00367392,-0.01535183,-0.0227 0856,-0.00139231,-0.00078843,-0.00006882,-0.00144249,-0.00184081,0.000 71291,-0.02486621,-0.38053149,-0.28447922,-0.00460629,0.00284324,-0.00 399161,0.00073184,-0.00080293,0.00058724,-0.00019498,0.00014140,-0.000 15058,0.17150080,0.64969510,-0.00038676,0.00086976,0.00064337,0.000192 80,-0.00012732,0.00002933,-0.00045460,0.00065067,0.00045278,0.00002466 ,-0.00564551,0.00401657,-0.00015742,0.00163289,0.00049684,0.00124515,0 .00170836,0.00091947,0.01730177,-0.28242567,-0.36539995,-0.00039246,-0 .02466111,-0.01349787,-0.00047147,-0.00029320,-0.00069011,-0.00003475, 0.00002394,-0.00000480,-0.17324143,0.35595779,0.63217072,-0.00030177,- 0.00057501,-0.00003214,0.00002285,-0.00001270,-0.00039445,-0.00015461, -0.00059377,-0.00047326,-0.00242833,0.00246946,-0.00278736,0.00045062, 0.00073648,0.00038813,-0.00033886,-0.00051979,-0.00012543,0.00639120,- 0.00261324,-0.00062881,0.00418785,-0.00454311,0.00298820,-0.00070749,- 0.00088150,-0.00010176,-0.00014038,-0.00005369,-0.00003580,-0.22920981 ,0.02136960,0.16015961,0.23644828,-0.00069730,-0.00042910,-0.00054663, 0.00031785,0.00004623,0.00032791,-0.00091082,-0.00154406,0.00060154,0. 00342987,-0.00263945,0.00403361,-0.00053051,-0.00062237,-0.00034653,0. 00053280,0.00103182,0.00047836,0.02206966,0.00413722,-0.02198287,-0.00 447807,0.00218099,-0.00830863,-0.00065042,0.00047427,-0.00017870,0.000 04237,-0.00000728,-0.00000688,0.01595618,-0.06736207,-0.02968846,-0.01 808330,0.05902142,-0.00019161,-0.00027903,-0.00012832,-0.00018348,0.00 012764,0.00015504,0.00034075,0.00017310,0.00048192,-0.00268425,0.00472 339,-0.00312503,0.00060165,0.00092396,0.00048198,-0.00056347,-0.000984 44,-0.00027011,0.02401134,-0.00366928,-0.01296090,0.00363460,-0.008278 65,0.00341235,-0.00001540,-0.00038679,0.00112540,0.00003980,0.00008720 ,-0.00008236,0.15255683,-0.03270533,-0.19756455,-0.17626811,0.04083789 ,0.20438648,0.00020175,0.00028402,0.00024431,-0.00004009,-0.00006387,- 0.00009949,-0.00007568,0.00019354,-0.00023070,0.00469506,-0.00357558,0 .00481905,-0.00109659,-0.00112407,-0.00049709,0.00086691,0.00110077,0. 00008470,0.00457933,0.00171553,0.00443033,-0.00123100,0.00344676,-0.00 396989,0.00012107,-0.00006923,-0.00029286,-0.00002947,0.00001538,0.000 01296,-0.24000521,-0.15832098,-0.00318619,-0.01384575,-0.01711938,-0.0 0167645,0.24621575,0.00046553,0.00016262,-0.00036382,-0.00008652,-0.00 003545,0.00001890,0.00012368,0.00011148,0.00009526,-0.00280201,0.00493 033,-0.00816711,0.00085085,0.00061116,0.00029278,-0.00155050,-0.002133 41,-0.00040702,-0.02537330,-0.01368745,-0.00111874,0.00378838,-0.00324 288,0.00418060,0.00011532,-0.00006426,0.00012677,-0.00006614,0.0000385 0,0.00001018,-0.15244978,-0.18694328,-0.01706668,0.00327282,0.00612871 ,-0.00133483,0.17363783,0.19410033,0.00032998,0.00036923,-0.00022443,- 0.00000933,0.00010639,0.00027268,-0.00003464,-0.00023929,0.00038433,0. 00667858,-0.00690776,0.00301329,-0.00168974,-0.00186005,-0.00062183,0. 00062887,0.00095504,-0.00000938,-0.02270463,-0.02291700,0.00371673,-0. 00370792,0.00442170,-0.00329261,-0.00010063,0.00008580,0.00016057,-0.0 0006655,0.00002781,-0.00002761,0.00291004,-0.01241969,-0.06149392,0.01 758776,0.01449194,0.00473926,0.00027905,0.02373837,0.05338226,0.007350 71,0.02308829,-0.01970506,-0.00306596,0.00361747,-0.00089797,-0.002649 45,0.00286676,-0.00106741,0.00088386,-0.00023411,-0.00181122,0.0002054 0,-0.00021547,-0.00015165,-0.00016850,0.00036773,0.00061321,-0.0009135 1,-0.00055148,-0.00013116,-0.00015256,-0.00001706,0.00004334,-0.124121 58,0.02731890,0.01536550,0.00539134,-0.02176621,0.02563198,-0.00114432 ,0.00037876,-0.00042206,-0.00040395,0.00005965,0.00033159,-0.00026195, 0.00008199,-0.00001705,0.58828792,0.00366989,-0.01535015,0.02270105,0. 00139254,-0.00078889,0.00006895,0.00144125,-0.00183958,-0.00071286,-0. 00129226,0.00014871,0.00005647,-0.00032655,0.00010914,0.00052568,0.001 14159,-0.00012759,-0.00010862,-0.00073126,-0.00080312,-0.00058682,0.00 019488,0.00014144,0.00015048,0.02485840,-0.38060881,0.28448768,0.00460 580,0.00283815,0.00399249,-0.00037868,0.00124457,-0.00096693,0.0000577 8,-0.00047093,0.00098247,-0.00009741,0.00003886,0.00024443,-0.17144813 ,0.64978959,0.00002538,0.00564705,0.00401782,-0.00015794,-0.00163274,0 .00049694,0.00124526,-0.00170828,0.00091949,-0.00038690,-0.00086992,0. 00064331,0.00019269,0.00012726,0.00002960,-0.00045448,-0.00065023,0.00 045287,-0.00047196,0.00029282,-0.00069060,-0.00003476,-0.00002391,-0.0 0000477,0.01730825,0.28242220,-0.36532099,-0.00038971,0.02466462,-0.01 349382,-0.00042257,0.00096738,0.00014925,-0.00024617,0.00001775,-0.000 24093,0.00006948,-0.00004928,0.00001403,-0.17325649,-0.35597574,0.6320 4418,0.00469393,0.00357580,0.00481920,-0.00109654,0.00112380,-0.000497 10,0.00086698,-0.00110072,0.00008481,0.00020164,-0.00028407,0.00024424 ,-0.00004007,0.00006384,-0.00009944,-0.00007565,-0.00019353,-0.0002305 9,0.00012092,0.00006922,-0.00029304,-0.00002945,-0.00001537,0.00001297 ,0.00458026,-0.00171755,0.00443036,-0.00123088,-0.00344653,-0.00396983 ,-0.00026199,0.00009750,0.00006955,-0.00001320,0.00003348,0.00006135,- 0.00008090,-0.00001021,-0.00004857,-0.24000882,0.15831895,-0.00317018, 0.24622162,0.00279911,0.00492932,0.00816639,-0.00085043,0.00061050,-0. 00029264,0.00155048,-0.00213306,0.00040712,-0.00046564,0.00016273,0.00 036376,0.00008652,-0.00003543,-0.00001894,-0.00012365,0.00011140,-0.00 009533,-0.00011535,-0.00006428,-0.00012685,0.00006616,0.00003851,-0.00 001018,0.02537809,-0.01369110,0.00111848,-0.00378788,-0.00324206,-0.00 418002,-0.00008204,0.00003895,0.00004931,-0.00000205,-0.00005189,-0.00 002141,0.00001023,0.00003658,-0.00002321,0.15244813,-0.18694449,0.0170 5305,-0.17363529,0.19410263,0.00667829,0.00690987,0.00301614,-0.001690 09,0.00186013,-0.00062201,0.00062947,-0.00095564,-0.00000918,0.0003297 7,-0.00036882,-0.00022422,-0.00000939,-0.00010637,0.00027260,-0.000034 73,0.00023930,0.00038412,-0.00010062,-0.00008580,0.00016060,-0.0000665 3,-0.00002780,-0.00002762,-0.02270100,0.02291255,0.00371852,-0.0037090 3,-0.00442254,-0.00329377,-0.00001704,-0.00024449,0.00001405,-0.000035 19,0.00007369,0.00000882,-0.00004857,0.00002322,-0.00002220,0.00292736 ,0.01240722,-0.06148793,0.00026050,-0.02372445,0.05337419,-0.00242702, -0.00246951,-0.00278729,0.00045058,-0.00073626,0.00038806,-0.00033889, 0.00051977,-0.00012551,-0.00030119,0.00057401,-0.00003179,0.00002288,0 .00001264,-0.00039433,-0.00015427,0.00059271,-0.00047301,-0.00070804,0 .00088160,-0.00010199,-0.00014039,0.00005368,-0.00003576,0.00639034,0. 00261318,-0.00062808,0.00418742,0.00454223,0.00298753,-0.00040433,-0.0 0005748,-0.00024641,0.00004336,0.00002794,0.00000487,-0.00001322,0.000 00206,-0.00003520,-0.22922865,-0.02140680,0.16015010,-0.01384785,-0.00 327639,0.01758682,0.23646929,-0.00342841,-0.00263890,-0.00403330,0.000 53034,-0.00062193,0.00034635,-0.00053285,0.00103157,-0.00047832,0.0006 9693,-0.00042880,0.00054648,-0.00031772,0.00004619,-0.00032790,0.00090 991,-0.00154312,-0.00060159,0.00065054,0.00047431,0.00017850,-0.000042 32,-0.00000727,0.00000691,-0.02207492,0.00413259,0.02198437,0.00447757 ,0.00217928,0.00830792,-0.00005966,-0.00047079,-0.00001784,-0.00002798 ,0.00010650,-0.00019589,-0.00003353,-0.00005184,-0.00007371,-0.0159952 1,-0.06737691,0.02971798,0.01712068,0.00613167,-0.01449005,0.01812662, 0.05903746,-0.00268447,-0.00472439,-0.00312607,0.00060183,-0.00092400, 0.00048211,-0.00056373,0.00098472,-0.00027034,-0.00019161,0.00027921,- 0.00012827,-0.00018358,-0.00012759,0.00015483,0.00034049,-0.00017300,0 .00048122,-0.00001520,0.00038707,0.00112580,0.00003983,-0.00008726,-0. 00008234,0.02400760,0.00367178,-0.01295415,0.00363607,0.00827970,0.003 41485,0.00033181,-0.00098271,-0.00024117,0.00000478,0.00019603,-0.0004 1904,0.00006135,0.00002139,0.00000881,0.15254708,0.03273404,-0.1975284 6,-0.00167423,0.00133492,0.00473789,-0.17625801,-0.04086991,0.20434431 ||-0.00000045,-0.00000603,-0.00000920,0.00000039,-0.00000193,0.0000011 8,-0.00000220,0.00000039,-0.00000013,-0.00001055,0.00000517,-0.0000042 6,0.00000157,0.00000053,0.00000095,-0.00000128,-0.00000200,0.00000106, 0.00001222,-0.00000966,0.00000602,-0.00000324,0.00000244,-0.00000448,0 .00000536,0.00000647,0.00001693,-0.00000125,-0.00000392,-0.00000276,0. 00000720,0.00000196,0.00000948,-0.00000238,0.00000405,-0.00000256,-0.0 0000347,0.00000205,-0.00000321,-0.00000423,0.00000198,-0.00001331,0.00 000068,-0.00000074,0.00000181,0.00000163,-0.00000077,0.00000248|||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. 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 Thu Nov 28 13:23:44 2013.