Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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\anti4_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 -2.81317 -0.25705 -0.39634 H -3.81262 0.11541 -0.27597 H -2.65616 -0.9482 -1.20408 C -1.83416 0.11033 0.40277 H -2.0299 0.80563 1.20155 C -0.40377 -0.35785 0.28346 H -0.08378 -0.78825 1.22767 H -0.32999 -1.12755 -0.47605 C 0.53124 0.81656 -0.07636 H 0.20513 1.24227 -1.02136 H 0.41942 1.60073 0.66909 C 1.99837 0.46144 -0.18168 H 2.63831 1.29069 -0.43151 C 2.53724 -0.72642 -0.00381 H 1.95975 -1.59536 0.24523 H 3.59536 -0.87739 -0.10286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813169 -0.257046 -0.396341 2 1 0 -3.812623 0.115411 -0.275973 3 1 0 -2.656162 -0.948197 -1.204078 4 6 0 -1.834162 0.110327 0.402770 5 1 0 -2.029902 0.805628 1.201554 6 6 0 -0.403769 -0.357852 0.283458 7 1 0 -0.083783 -0.788253 1.227666 8 1 0 -0.329986 -1.127552 -0.476050 9 6 0 0.531235 0.816559 -0.076355 10 1 0 0.205131 1.242267 -1.021363 11 1 0 0.419422 1.600727 0.669095 12 6 0 1.998372 0.461442 -0.181677 13 1 0 2.638307 1.290691 -0.431508 14 6 0 2.537240 -0.726425 -0.003808 15 1 0 1.959752 -1.595362 0.245231 16 1 0 3.595359 -0.877393 -0.102863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074607 1.824841 0.000000 4 C 1.316053 2.091656 2.092395 0.000000 5 H 2.072691 2.416107 3.042230 1.076946 0.000000 6 C 2.505493 3.486721 2.763068 1.509785 2.200203 7 H 3.220113 4.120896 3.543458 2.133478 2.515655 8 H 2.632552 3.703208 2.444030 2.137105 3.072662 9 C 3.527046 4.404606 3.813872 2.514643 2.862271 10 H 3.427642 4.238839 3.608118 2.732794 3.182356 11 H 3.877643 4.583614 4.411916 2.714933 2.629617 12 C 4.869624 5.822052 4.969615 3.892709 4.273030 13 H 5.667038 6.558961 5.800077 4.700241 4.969342 14 C 5.385283 6.411203 5.334909 4.469297 4.965770 15 H 4.998348 6.043071 4.881186 4.162689 4.753593 16 H 6.445168 7.476217 6.348165 5.541746 6.014783 6 7 8 9 10 6 C 0.000000 7 H 1.085894 0.000000 8 H 1.083852 1.754533 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.152603 3.043783 2.489932 1.086560 0.000000 11 H 2.159257 2.504485 3.052291 1.087712 1.741282 12 C 2.580286 2.807731 2.834221 1.513173 2.128491 13 H 3.533143 3.805869 3.828923 2.188764 2.504121 14 C 2.977902 2.896568 2.933411 2.531821 3.217126 15 H 2.668169 2.406790 2.445811 2.821602 3.568626 16 H 4.051196 3.913353 3.950972 3.501289 4.102468 11 12 13 14 15 11 H 0.000000 12 C 2.124822 0.000000 13 H 2.496177 1.076841 0.000000 14 C 3.217699 1.316451 2.064437 0.000000 15 H 3.573130 2.100995 3.041005 1.072643 0.000000 16 H 4.101655 2.085439 2.392602 1.073414 1.819851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813169 -0.257046 -0.396341 2 1 0 -3.812623 0.115411 -0.275973 3 1 0 -2.656162 -0.948197 -1.204078 4 6 0 -1.834162 0.110327 0.402770 5 1 0 -2.029902 0.805628 1.201554 6 6 0 -0.403769 -0.357852 0.283458 7 1 0 -0.083783 -0.788253 1.227666 8 1 0 -0.329986 -1.127552 -0.476050 9 6 0 0.531235 0.816559 -0.076355 10 1 0 0.205131 1.242267 -1.021363 11 1 0 0.419422 1.600727 0.669095 12 6 0 1.998372 0.461442 -0.181677 13 1 0 2.638307 1.290691 -0.431508 14 6 0 2.537240 -0.726425 -0.003808 15 1 0 1.959752 -1.595362 0.245231 16 1 0 3.595359 -0.877393 -0.102863 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491546 1.5418883 1.4520832 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 215.3678251708 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= 8.08D-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=4722622. 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) = -231.690970543 A.U. after 12 cycles NFock= 12 Conv=0.30D-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=4697975. 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= 1.71D+01 1.82D+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= 9.16D-01 1.59D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-03 1.56D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-04 2.99D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-05 5.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.01D-07 9.28D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-09 1.56D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-11 1.74D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.72D-13 2.17D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 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= 1.79D+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=4698343. 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= 4.23D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 56.48 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42084 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99314 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17589 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49760 1.62183 1.63101 1.67513 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08582 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196000 0.395945 0.399758 0.545341 -0.041042 -0.080882 2 H 0.395945 0.466399 -0.021589 -0.051236 -0.002104 0.002644 3 H 0.399758 -0.021589 0.468377 -0.054686 0.002308 -0.001941 4 C 0.545341 -0.051236 -0.054686 5.262769 0.398015 0.281983 5 H -0.041042 -0.002104 0.002308 0.398015 0.459695 -0.040227 6 C -0.080882 0.002644 -0.001941 0.281983 -0.040227 5.442608 7 H 0.001046 -0.000061 0.000060 -0.046812 -0.000628 0.385753 8 H 0.001749 0.000056 0.002215 -0.048434 0.002179 0.391870 9 C 0.000864 -0.000070 0.000070 -0.087211 -0.000212 0.243069 10 H 0.000936 -0.000011 0.000070 0.000279 0.000202 -0.043921 11 H 0.000221 0.000000 0.000004 -0.000281 0.001523 -0.044991 12 C -0.000027 0.000001 -0.000002 0.003910 -0.000039 -0.065714 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004998 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000864 0.000936 0.000221 -0.000027 2 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 3 H 0.000060 0.002215 0.000070 0.000070 0.000004 -0.000002 4 C -0.046812 -0.048434 -0.087211 0.000279 -0.000281 0.003910 5 H -0.000628 0.002179 -0.000212 0.000202 0.001523 -0.000039 6 C 0.385753 0.391870 0.243069 -0.043921 -0.044991 -0.065714 7 H 0.505956 -0.024287 -0.049096 0.003378 -0.001965 0.000400 8 H -0.024287 0.492991 -0.042660 -0.002020 0.003087 -0.000168 9 C -0.049096 -0.042660 5.454841 0.381412 0.384057 0.270234 10 H 0.003378 -0.002020 0.381412 0.503652 -0.027958 -0.046822 11 H -0.001965 0.003087 0.384057 -0.027958 0.515713 -0.048993 12 C 0.000400 -0.000168 0.270234 -0.046822 -0.048993 5.243176 13 H -0.000012 -0.000008 -0.041558 -0.000703 -0.000780 0.403690 14 C 0.000793 0.000925 -0.070837 0.000888 0.001088 0.546100 15 H 0.000507 0.000386 -0.002890 0.000057 0.000055 -0.051093 16 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051179 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004998 0.000925 0.000052 7 H -0.000012 0.000793 0.000507 -0.000017 8 H -0.000008 0.000925 0.000386 -0.000016 9 C -0.041558 -0.070837 -0.002890 0.002538 10 H -0.000703 0.000888 0.000057 -0.000050 11 H -0.000780 0.001088 0.000055 -0.000052 12 C 0.403690 0.546100 -0.051093 -0.051179 13 H 0.461673 -0.044313 0.002226 -0.002687 14 C -0.044313 5.208901 0.398954 0.397241 15 H 0.002226 0.398954 0.464363 -0.022203 16 H -0.002687 0.397241 -0.022203 0.465269 Mulliken charges: 1 1 C -0.419908 2 H 0.210028 3 H 0.205358 4 C -0.203613 5 H 0.220329 6 C -0.468483 7 H 0.224984 8 H 0.222133 9 C -0.442550 10 H 0.230609 11 H 0.219273 12 C -0.203473 13 H 0.220255 14 C -0.434723 15 H 0.208679 16 H 0.211103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004523 4 C 0.016716 6 C -0.021367 9 C 0.007332 12 C 0.016783 14 C -0.014941 APT charges: 1 1 C -0.142179 2 H 0.029397 3 H 0.037175 4 C 0.045676 5 H 0.010637 6 C 0.053130 7 H -0.016065 8 H -0.015356 9 C 0.082100 10 H -0.018160 11 H -0.023085 12 C 0.049087 13 H -0.008475 14 C -0.158707 15 H 0.045825 16 H 0.028999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075606 4 C 0.056313 6 C 0.021709 9 C 0.040856 12 C 0.040612 14 C -0.083883 Electronic spatial extent (au): = 851.0341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4143 YY= -38.1409 ZZ= -40.2050 XY= -0.2820 XZ= -0.0040 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7791 ZZ= -1.2849 XY= -0.2820 XZ= -0.0040 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6003 YYY= 0.0924 ZZZ= 0.7293 XYY= 4.5067 XXY= 2.5095 XXZ= -3.7645 XZZ= -4.2691 YZZ= 0.6313 YYZ= -0.0374 XYZ= -5.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0640 YYYY= -142.4354 ZZZZ= -81.5408 XXXY= -13.3079 XXXZ= 0.6447 YYYX= -0.3586 YYYZ= 1.4714 ZZZX= 1.0826 ZZZY= 1.8005 XXYY= -182.6172 XXZZ= -185.1322 YYZZ= -35.7206 XXYZ= 5.6833 YYXZ= 0.7691 ZZXY= 1.9124 N-N= 2.153678251708D+02 E-N=-9.689029519809D+02 KE= 2.312796946131D+02 Exact polarizability: 74.920 -4.643 54.131 7.101 3.150 40.375 Approx polarizability: 53.934 -3.919 49.662 6.227 3.082 37.592 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 --- -2.6651 -0.0009 -0.0008 -0.0007 1.1214 1.8325 Low frequencies --- 86.2402 98.5526 153.7771 Diagonal vibrational polarizability: 1.0328029 1.9594499 3.8843729 Diagonal vibrational hyperpolarizability: 9.0590842 4.1359531 -19.0137945 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 -- 86.2402 98.5525 153.7771 Red. masses -- 2.4080 2.7245 1.6132 Frc consts -- 0.0106 0.0156 0.0225 IR Inten -- 0.0276 0.0512 0.0675 Raman Activ -- 15.3404 3.3116 4.7899 Depolar (P) -- 0.7499 0.7328 0.7498 Depolar (U) -- 0.8571 0.8458 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.04 -0.15 -0.02 0.18 0.01 0.04 0.01 2 1 0.03 0.21 0.05 -0.12 0.00 0.37 0.02 0.08 -0.01 3 1 0.00 0.44 -0.25 -0.32 -0.05 0.17 0.00 0.04 0.00 4 6 0.01 -0.11 0.11 0.02 0.01 -0.05 0.01 0.00 0.03 5 1 0.03 -0.34 0.31 0.19 0.05 -0.04 0.01 0.00 0.03 6 6 0.00 -0.11 -0.02 0.00 -0.02 -0.26 0.00 -0.03 0.04 7 1 0.08 -0.12 -0.06 0.03 -0.22 -0.36 0.04 0.11 0.09 8 1 -0.04 -0.09 -0.05 -0.08 0.12 -0.41 -0.03 -0.13 0.15 9 6 -0.06 -0.08 -0.08 0.04 0.00 -0.07 -0.03 -0.05 -0.14 10 1 -0.10 -0.14 -0.10 0.14 0.08 -0.07 0.05 -0.30 -0.28 11 1 -0.09 -0.05 -0.12 -0.04 -0.06 -0.02 -0.18 0.12 -0.34 12 6 -0.04 0.01 -0.09 0.05 0.01 0.08 0.01 0.04 0.14 13 1 -0.11 0.01 -0.27 0.07 0.03 0.18 0.04 0.13 0.52 14 6 0.06 0.08 0.13 0.04 0.02 0.12 0.01 0.00 -0.07 15 1 0.14 0.09 0.32 0.02 0.00 0.02 -0.02 -0.09 -0.46 16 1 0.07 0.15 0.12 0.06 0.03 0.25 0.04 0.07 0.13 4 5 6 A A A Frequencies -- 216.4748 346.4226 469.3832 Red. masses -- 2.4420 2.5573 2.1108 Frc consts -- 0.0674 0.1808 0.2740 IR Inten -- 0.1284 0.4939 0.9523 Raman Activ -- 2.8985 4.6544 2.5972 Depolar (P) -- 0.6707 0.4548 0.2965 Depolar (U) -- 0.8029 0.6253 0.4574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 0.11 0.04 0.03 0.17 -0.04 0.01 2 1 -0.03 0.26 -0.10 0.20 0.34 -0.08 0.07 -0.23 -0.28 3 1 -0.21 -0.20 0.19 -0.07 -0.24 0.24 0.51 -0.10 0.12 4 6 -0.03 0.10 -0.09 0.18 0.03 -0.07 -0.01 0.14 0.13 5 1 0.06 0.35 -0.29 0.35 0.32 -0.28 -0.03 0.17 0.09 6 6 -0.07 -0.10 0.06 0.09 -0.15 -0.01 -0.09 0.02 -0.09 7 1 -0.19 -0.08 0.12 0.08 -0.15 -0.01 0.01 -0.26 -0.25 8 1 -0.08 -0.15 0.11 0.08 -0.12 -0.04 -0.33 0.18 -0.28 9 6 -0.02 -0.14 0.08 -0.07 -0.04 0.03 -0.06 -0.05 -0.02 10 1 -0.06 -0.09 0.12 -0.16 -0.02 0.07 -0.04 0.02 0.01 11 1 -0.01 -0.16 0.11 -0.16 -0.11 0.09 -0.03 -0.08 0.02 12 6 0.01 -0.01 -0.01 -0.09 0.07 0.00 -0.08 -0.05 0.01 13 1 -0.13 0.08 -0.06 -0.08 0.06 -0.01 -0.11 -0.01 0.07 14 6 0.21 0.08 -0.05 -0.19 0.04 0.02 0.04 0.00 0.01 15 1 0.36 -0.01 0.00 -0.27 0.10 0.02 0.14 -0.09 -0.06 16 1 0.23 0.25 -0.14 -0.20 -0.07 0.04 0.07 0.15 0.06 7 8 9 A A A Frequencies -- 604.3784 622.5308 708.9638 Red. masses -- 2.5194 1.1986 1.5283 Frc consts -- 0.5422 0.2737 0.4526 IR Inten -- 1.2256 14.6906 12.6155 Raman Activ -- 2.1881 15.6806 12.6681 Depolar (P) -- 0.5967 0.7454 0.5500 Depolar (U) -- 0.7474 0.8541 0.7097 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.03 0.01 -0.03 2 1 0.07 0.11 0.17 0.01 0.04 -0.01 0.11 0.53 -0.47 3 1 -0.16 0.02 -0.02 -0.03 -0.01 0.00 -0.11 -0.34 0.26 4 6 0.10 -0.05 -0.07 0.00 -0.01 0.00 -0.07 -0.12 0.11 5 1 0.13 -0.04 -0.07 0.00 0.00 -0.01 -0.01 0.22 -0.17 6 6 0.07 0.10 -0.02 0.01 0.01 0.02 0.00 -0.01 0.01 7 1 0.12 0.23 0.02 0.04 0.11 0.05 0.21 -0.13 -0.13 8 1 0.26 0.06 0.04 0.02 -0.07 0.09 -0.01 0.14 -0.15 9 6 -0.11 0.10 0.00 -0.01 0.01 -0.02 0.00 0.11 -0.02 10 1 -0.02 0.10 -0.04 -0.17 0.31 0.17 0.02 0.06 -0.05 11 1 -0.05 0.13 -0.02 0.23 -0.20 0.24 0.02 0.13 -0.05 12 6 -0.21 -0.15 0.07 -0.02 -0.03 -0.12 0.04 -0.01 0.00 13 1 -0.20 -0.17 0.02 0.04 0.06 0.31 0.09 -0.05 -0.01 14 6 0.07 -0.06 0.00 0.01 0.00 0.03 0.03 -0.03 0.00 15 1 0.48 -0.31 0.05 -0.03 -0.09 -0.38 0.04 -0.03 0.01 16 1 0.12 0.39 -0.17 0.08 0.14 0.61 0.03 -0.03 -0.01 10 11 12 A A A Frequencies -- 867.4623 953.3894 1009.9970 Red. masses -- 1.2664 3.3014 2.2825 Frc consts -- 0.5615 1.7680 1.3718 IR Inten -- 0.3770 3.3581 2.5472 Raman Activ -- 1.7598 5.1106 9.5784 Depolar (P) -- 0.6593 0.2449 0.1888 Depolar (U) -- 0.7947 0.3934 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.08 0.00 -0.02 -0.11 0.04 -0.01 2 1 0.00 0.02 -0.13 -0.10 0.05 -0.29 -0.33 -0.47 -0.24 3 1 0.12 -0.02 0.06 0.05 -0.06 0.06 0.37 0.06 0.06 4 6 -0.01 -0.01 0.04 -0.09 0.01 0.06 -0.08 0.12 0.01 5 1 0.08 0.02 0.03 -0.13 0.06 0.02 0.08 0.08 0.09 6 6 -0.04 -0.02 -0.08 0.16 0.05 -0.03 0.18 -0.18 0.01 7 1 0.05 0.46 0.11 0.23 0.05 -0.05 0.20 -0.13 0.02 8 1 -0.02 -0.38 0.29 0.07 -0.01 0.01 0.25 -0.13 -0.02 9 6 -0.02 0.00 -0.08 0.26 -0.17 -0.03 -0.05 0.12 -0.01 10 1 0.09 0.43 0.08 0.38 0.01 0.01 -0.18 0.01 -0.01 11 1 -0.07 -0.32 0.26 0.36 -0.20 0.02 -0.18 0.08 0.01 12 6 0.03 0.02 0.07 -0.18 -0.01 0.04 0.02 0.00 -0.01 13 1 0.02 -0.01 -0.06 -0.25 0.03 0.01 0.19 -0.13 0.00 14 6 0.01 -0.01 0.00 -0.13 0.10 0.00 0.00 -0.04 0.01 15 1 0.00 0.04 0.14 0.11 -0.04 0.02 0.16 -0.15 0.01 16 1 -0.03 -0.09 -0.26 -0.10 0.42 -0.15 0.02 0.11 0.00 13 14 15 A A A Frequencies -- 1062.6942 1097.5666 1112.2102 Red. masses -- 2.5091 1.3323 1.2428 Frc consts -- 1.6695 0.9456 0.9058 IR Inten -- 1.8828 29.3566 91.2279 Raman Activ -- 9.8584 0.5234 0.8106 Depolar (P) -- 0.6828 0.1637 0.7432 Depolar (U) -- 0.8115 0.2814 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.03 0.00 0.05 -0.03 -0.10 0.09 2 1 -0.05 0.03 -0.10 -0.04 0.07 -0.33 0.09 0.33 -0.28 3 1 -0.03 -0.02 0.00 0.26 0.05 0.06 0.18 0.60 -0.47 4 6 -0.04 0.02 0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 5 1 -0.12 0.06 -0.02 0.25 -0.05 0.08 0.07 0.23 -0.18 6 6 0.19 0.16 -0.03 -0.03 0.02 -0.08 0.00 -0.01 0.00 7 1 0.34 0.13 -0.10 -0.21 0.21 0.07 -0.02 -0.02 0.00 8 1 0.19 0.21 -0.08 0.25 -0.10 0.08 0.00 -0.01 0.01 9 6 -0.18 -0.16 0.03 0.01 -0.01 0.09 0.00 0.01 0.01 10 1 -0.23 -0.10 0.08 0.13 -0.20 -0.05 -0.01 -0.01 0.00 11 1 -0.19 -0.23 0.09 -0.08 0.16 -0.11 -0.01 0.02 -0.01 12 6 0.04 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.22 0.19 -0.02 -0.06 0.06 0.09 0.00 -0.02 -0.08 14 6 0.08 -0.02 0.00 0.00 -0.01 -0.10 0.00 0.01 0.04 15 1 -0.27 0.20 -0.02 -0.01 0.13 0.39 -0.02 -0.06 -0.23 16 1 0.02 -0.48 0.02 0.06 0.03 0.50 -0.01 -0.02 -0.13 16 17 18 A A A Frequencies -- 1117.4665 1164.7768 1171.2001 Red. masses -- 1.2621 1.1543 1.2491 Frc consts -- 0.9286 0.9227 1.0095 IR Inten -- 28.0279 3.1223 2.1158 Raman Activ -- 2.0868 2.0688 6.8452 Depolar (P) -- 0.6379 0.7209 0.7031 Depolar (U) -- 0.7790 0.8378 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.02 0.02 -0.03 0.00 -0.06 0.03 2 1 0.07 0.07 0.16 -0.04 -0.19 0.22 0.13 0.38 -0.21 3 1 -0.15 0.19 -0.23 -0.04 0.07 -0.08 -0.12 -0.11 0.06 4 6 -0.01 0.03 0.01 -0.02 -0.04 0.04 0.01 0.09 -0.05 5 1 -0.19 0.15 -0.15 0.02 0.32 -0.26 -0.25 -0.49 0.39 6 6 0.03 -0.02 0.05 0.00 0.00 -0.01 0.02 -0.01 0.01 7 1 0.16 -0.15 -0.06 0.09 0.03 -0.02 0.03 -0.03 0.00 8 1 -0.18 0.06 -0.05 -0.06 -0.04 0.03 -0.07 0.01 -0.01 9 6 -0.01 0.00 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.02 10 1 -0.09 0.14 0.04 0.13 0.02 -0.02 -0.03 0.04 0.01 11 1 0.03 -0.13 0.08 -0.10 -0.01 0.01 -0.11 -0.08 0.05 12 6 0.01 0.01 0.03 0.01 0.01 0.07 0.02 0.02 0.06 13 1 0.09 0.02 0.27 -0.09 -0.13 -0.63 0.03 -0.12 -0.40 14 6 -0.02 -0.03 -0.10 -0.01 -0.01 -0.05 -0.02 -0.02 -0.03 15 1 0.13 0.09 0.66 -0.03 -0.04 -0.20 0.05 -0.08 -0.08 16 1 0.03 0.10 0.21 0.05 0.08 0.44 0.03 0.12 0.24 19 20 21 A A A Frequencies -- 1227.0557 1259.8700 1374.6179 Red. masses -- 1.5598 1.6659 1.2975 Frc consts -- 1.3838 1.5580 1.4445 IR Inten -- 0.8212 2.6165 0.9307 Raman Activ -- 1.9643 1.0913 4.4272 Depolar (P) -- 0.3993 0.3131 0.6891 Depolar (U) -- 0.5707 0.4769 0.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.04 -0.03 0.06 -0.02 -0.01 2 1 0.07 0.06 0.11 0.15 0.15 0.23 0.14 0.13 0.18 3 1 -0.12 -0.03 -0.02 -0.29 -0.01 -0.11 -0.13 -0.01 -0.04 4 6 -0.03 -0.01 0.04 -0.06 0.08 0.05 -0.08 0.03 0.06 5 1 -0.11 0.10 -0.07 -0.37 0.03 0.02 -0.13 0.10 0.00 6 6 0.02 0.06 -0.07 0.04 -0.09 -0.07 0.03 -0.03 -0.07 7 1 -0.04 0.18 0.00 0.21 0.18 -0.01 -0.48 -0.01 0.11 8 1 -0.01 -0.08 0.07 -0.09 -0.29 0.12 0.51 -0.04 -0.02 9 6 -0.02 -0.07 0.08 0.03 0.07 0.09 0.00 0.01 -0.03 10 1 -0.11 -0.23 0.03 0.38 -0.08 -0.11 -0.43 -0.08 0.08 11 1 -0.38 -0.06 0.01 -0.28 0.17 -0.07 0.38 0.07 -0.05 12 6 0.09 0.05 -0.07 -0.06 -0.04 -0.07 -0.01 0.01 0.05 13 1 0.42 -0.15 0.10 -0.15 0.10 0.17 -0.02 -0.02 -0.07 14 6 -0.09 -0.02 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 15 1 0.33 -0.30 -0.01 -0.15 0.12 -0.06 -0.02 0.02 0.00 16 1 -0.03 0.45 -0.11 0.02 -0.22 0.04 0.00 -0.04 -0.02 22 23 24 A A A Frequencies -- 1437.0143 1452.7654 1471.8166 Red. masses -- 1.3402 1.1170 1.2395 Frc consts -- 1.6306 1.3890 1.5820 IR Inten -- 2.2303 0.1882 1.3871 Raman Activ -- 5.1509 39.8008 7.2690 Depolar (P) -- 0.4961 0.6531 0.5820 Depolar (U) -- 0.6632 0.7901 0.7358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.02 0.03 0.05 0.00 -0.06 -0.07 2 1 0.04 0.02 0.09 0.04 0.04 0.07 0.02 0.01 0.01 3 1 -0.08 0.02 -0.07 0.20 0.03 0.10 -0.32 -0.04 -0.15 4 6 -0.02 0.05 0.00 -0.02 -0.02 -0.02 -0.03 0.05 0.06 5 1 0.19 -0.01 0.10 -0.36 0.01 -0.14 0.65 0.04 0.24 6 6 -0.09 -0.05 0.02 0.00 -0.01 0.04 0.02 0.02 0.04 7 1 0.54 0.19 -0.09 -0.28 -0.17 0.06 -0.23 -0.13 0.06 8 1 0.47 0.15 -0.12 0.45 0.19 -0.12 0.11 0.12 -0.04 9 6 -0.07 -0.05 0.02 -0.02 -0.01 -0.04 0.00 -0.01 -0.02 10 1 0.28 0.07 -0.05 0.47 0.23 -0.10 0.22 0.12 -0.05 11 1 0.39 0.12 -0.08 -0.31 -0.18 0.08 -0.28 -0.14 0.07 12 6 0.06 0.03 -0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.01 13 1 -0.06 0.12 -0.02 -0.01 0.04 0.03 0.20 -0.19 0.04 14 6 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 15 1 0.10 -0.10 0.01 0.02 -0.03 -0.02 -0.10 0.11 -0.02 16 1 -0.02 0.11 -0.02 0.00 0.02 0.00 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1478.0516 1515.8191 1614.8235 Red. masses -- 1.2544 1.4322 1.1810 Frc consts -- 1.6145 1.9388 1.8145 IR Inten -- 0.8629 1.3149 1.1953 Raman Activ -- 20.8709 7.0791 26.7264 Depolar (P) -- 0.3466 0.3992 0.7049 Depolar (U) -- 0.5148 0.5706 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.02 2 1 0.00 0.00 -0.02 0.02 0.01 0.05 0.18 0.30 0.43 3 1 -0.12 -0.02 -0.05 0.02 0.01 -0.01 0.47 -0.04 0.12 4 6 0.00 0.01 0.03 0.00 0.01 0.00 -0.08 -0.01 -0.04 5 1 0.20 0.01 0.07 0.05 0.01 0.01 0.23 -0.03 0.05 6 6 0.04 0.01 0.00 -0.10 -0.01 0.02 0.02 0.03 0.01 7 1 -0.24 -0.11 0.05 0.33 0.16 -0.05 0.08 -0.17 -0.10 8 1 -0.13 -0.04 0.04 0.35 0.18 -0.12 -0.06 -0.13 0.14 9 6 0.01 0.02 -0.01 0.15 0.02 -0.03 0.01 -0.02 0.01 10 1 0.04 0.09 0.00 -0.47 -0.16 0.10 0.01 0.11 0.06 11 1 -0.09 0.01 -0.01 -0.54 -0.20 0.10 0.01 0.09 -0.10 12 6 0.05 0.06 -0.02 -0.04 0.01 0.00 -0.05 0.05 0.00 13 1 -0.58 0.55 -0.04 -0.13 0.08 0.00 0.14 -0.09 0.00 14 6 -0.03 -0.10 0.03 0.02 -0.02 0.00 0.01 0.01 0.00 15 1 0.26 -0.30 0.03 0.04 -0.04 0.00 0.27 -0.17 0.01 16 1 0.00 -0.02 0.00 0.01 -0.13 0.03 -0.03 -0.37 0.08 28 29 30 A A A Frequencies -- 1617.1733 1645.5495 1656.1729 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7087 1.7749 IR Inten -- 2.4278 5.3104 5.9521 Raman Activ -- 14.0140 15.9059 1.8191 Depolar (P) -- 0.3431 0.7467 0.5748 Depolar (U) -- 0.5109 0.8550 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 -0.22 -0.33 -0.02 -0.03 -0.04 0.03 0.06 0.09 3 1 -0.35 0.03 -0.08 -0.04 0.00 -0.01 0.10 0.00 0.02 4 6 0.06 0.00 0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 5 1 -0.16 0.02 -0.03 -0.03 0.00 -0.01 0.03 0.01 -0.01 6 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.04 -0.07 0.01 7 1 -0.05 0.00 0.00 0.04 -0.12 -0.07 -0.14 0.56 0.34 8 1 0.08 0.00 0.01 0.08 -0.09 0.10 -0.29 0.39 -0.46 9 6 0.01 -0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 0.01 10 1 0.06 0.13 0.06 -0.15 0.56 0.32 -0.01 0.15 0.08 11 1 0.03 0.09 -0.11 -0.24 0.39 -0.47 -0.03 0.11 -0.13 12 6 -0.06 0.07 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 13 1 0.21 -0.13 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 14 6 0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 15 1 0.40 -0.26 0.00 -0.17 0.11 0.00 0.04 -0.03 0.00 16 1 -0.05 -0.54 0.12 0.03 0.19 -0.04 0.00 -0.05 0.01 31 32 33 A A A Frequencies -- 1857.4663 1858.2832 3184.2842 Red. masses -- 4.0090 3.8574 1.0606 Frc consts -- 8.1495 7.8482 6.3360 IR Inten -- 13.5779 7.6689 18.3220 Raman Activ -- 13.1203 26.6493 112.2117 Depolar (P) -- 0.3334 0.0738 0.1478 Depolar (U) -- 0.5001 0.1374 0.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.08 0.19 0.12 0.04 0.09 0.00 0.00 0.00 2 1 0.09 -0.28 -0.31 0.05 -0.13 -0.14 0.00 0.00 0.00 3 1 -0.44 0.16 0.05 -0.21 0.08 0.02 0.00 0.00 0.00 4 6 -0.29 -0.07 -0.18 -0.14 -0.03 -0.09 0.00 0.00 0.00 5 1 0.34 -0.13 -0.04 0.16 -0.06 -0.02 0.00 0.01 0.01 6 6 0.04 0.01 0.02 0.03 0.00 0.01 0.00 -0.01 0.00 7 1 0.14 -0.02 -0.03 0.05 0.00 0.00 -0.03 0.03 -0.08 8 1 -0.14 0.00 0.00 -0.08 0.01 -0.01 -0.01 0.08 0.08 9 6 0.02 -0.01 0.00 -0.01 0.03 0.00 -0.02 0.06 0.01 10 1 0.05 -0.05 -0.02 -0.16 0.06 0.06 0.14 -0.17 0.44 11 1 0.07 -0.03 0.03 -0.17 0.04 -0.04 0.08 -0.60 -0.60 12 6 -0.09 0.14 -0.02 0.18 -0.28 0.04 0.00 0.00 0.00 13 1 0.17 -0.03 -0.01 -0.35 0.06 0.03 0.03 0.05 -0.01 14 6 0.07 -0.14 0.02 -0.14 0.27 -0.04 0.00 0.00 0.00 15 1 -0.23 0.04 0.02 0.48 -0.09 -0.04 -0.01 -0.01 0.00 16 1 0.12 0.16 -0.05 -0.25 -0.33 0.10 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3200.8567 3212.4251 3251.5843 Red. masses -- 1.0680 1.0895 1.1019 Frc consts -- 6.4469 6.6241 6.8642 IR Inten -- 14.7277 19.7827 20.4263 Raman Activ -- 94.8705 63.7532 19.7648 Depolar (P) -- 0.3492 0.7436 0.6535 Depolar (U) -- 0.5176 0.8529 0.7905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.12 6 6 -0.02 0.05 -0.04 0.01 -0.03 -0.01 -0.01 -0.03 -0.08 7 1 0.25 -0.32 0.74 -0.05 0.07 -0.17 0.14 -0.20 0.41 8 1 0.02 -0.25 -0.27 -0.03 0.30 0.30 -0.05 0.57 0.57 9 6 0.00 0.01 0.03 0.02 0.00 0.08 0.00 0.00 -0.03 10 1 -0.08 0.10 -0.22 -0.24 0.31 -0.69 0.07 -0.09 0.20 11 1 0.03 -0.20 -0.19 0.05 -0.27 -0.24 -0.02 0.13 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 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 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3303.5699 3303.7799 3316.1699 Red. masses -- 1.0738 1.0766 1.0835 Frc consts -- 6.9047 6.9237 7.0205 IR Inten -- 14.8156 27.7583 5.6497 Raman Activ -- 32.2335 52.8285 126.6270 Depolar (P) -- 0.4905 0.6755 0.1578 Depolar (U) -- 0.6582 0.8064 0.2726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.03 -0.04 2 1 0.38 -0.15 -0.05 0.26 -0.10 -0.04 0.37 -0.14 -0.05 3 1 -0.05 0.22 0.25 -0.04 0.16 0.18 -0.10 0.43 0.51 4 6 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.00 0.04 0.04 5 1 -0.11 0.40 0.47 -0.07 0.26 0.30 0.11 -0.39 -0.45 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.02 -0.03 0.05 0.01 -0.02 0.03 -0.02 0.02 -0.04 8 1 -0.01 0.07 0.07 -0.01 0.05 0.05 0.00 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 -0.02 -0.01 12 6 0.02 0.03 -0.01 -0.04 -0.05 0.01 0.00 0.00 0.00 13 1 -0.30 -0.39 0.12 0.45 0.58 -0.17 -0.01 -0.01 0.00 14 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 1 -0.06 -0.08 0.02 0.08 0.11 -0.03 -0.01 -0.01 0.00 16 1 0.20 -0.03 -0.02 -0.30 0.04 0.03 0.02 0.00 0.00 40 41 42 A A A Frequencies -- 3327.9527 3385.8427 3395.2970 Red. masses -- 1.0730 1.1140 1.1134 Frc consts -- 7.0019 7.5240 7.5624 IR Inten -- 8.1820 22.7222 23.3275 Raman Activ -- 155.1618 71.0496 57.7631 Depolar (P) -- 0.1240 0.5880 0.6638 Depolar (U) -- 0.2207 0.7406 0.7980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.05 0.04 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.72 -0.26 -0.08 0.01 0.00 0.00 3 1 0.00 0.01 0.01 0.08 -0.39 -0.46 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 -0.11 -0.13 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.01 0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.22 -0.29 0.09 0.00 0.00 0.00 -0.07 -0.10 0.03 14 6 0.03 -0.06 0.01 0.00 0.00 0.00 0.09 0.04 -0.02 15 1 0.36 0.52 -0.15 0.01 0.01 0.00 -0.40 -0.60 0.17 16 1 -0.65 0.08 0.06 0.01 0.00 0.00 -0.64 0.10 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 156.266091170.474681242.86351 X 0.99999 -0.00382 0.00286 Y 0.00374 0.99958 0.02882 Z -0.00297 -0.02881 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55427 0.07400 0.06969 Rotational constants (GHZ): 11.54915 1.54189 1.45208 Zero-point vibrational energy 402015.4 (Joules/Mol) 96.08399 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.08 141.79 221.25 311.46 498.42 (Kelvin) 675.34 869.56 895.68 1020.04 1248.08 1371.71 1453.16 1528.98 1579.15 1600.22 1607.78 1675.85 1685.09 1765.46 1812.67 1977.77 2067.54 2090.20 2117.61 2126.58 2180.92 2323.37 2326.75 2367.58 2382.86 2672.48 2673.65 4581.47 4605.31 4621.96 4678.30 4753.09 4753.40 4771.22 4788.18 4871.47 4885.07 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160008 Thermal correction to Enthalpy= 0.160952 Thermal correction to Gibbs Free Energy= 0.122058 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.860 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.629 17.387 15.809 Vibration 1 0.601 1.959 3.744 Vibration 2 0.604 1.950 3.483 Vibration 3 0.619 1.898 2.625 Vibration 4 0.645 1.816 1.988 Vibration 5 0.724 1.583 1.182 Vibration 6 0.826 1.318 0.739 Vibration 7 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.719867D-56 -56.142748 -129.273454 Total V=0 0.193741D+15 14.287221 32.897542 Vib (Bot) 0.144306D-68 -68.840717 -158.511608 Vib (Bot) 1 0.238563D+01 0.377603 0.869462 Vib (Bot) 2 0.208300D+01 0.318689 0.733809 Vib (Bot) 3 0.131714D+01 0.119631 0.275460 Vib (Bot) 4 0.915090D+00 -0.038536 -0.088733 Vib (Bot) 5 0.533817D+00 -0.272607 -0.627701 Vib (Bot) 6 0.359540D+00 -0.444253 -1.022931 Vib (Bot) 7 0.245950D+00 -0.609153 -1.402626 Vib (V=0) 0.388376D+02 1.589252 3.659389 Vib (V=0) 1 0.293746D+01 0.467972 1.077546 Vib (V=0) 2 0.264217D+01 0.421961 0.971600 Vib (V=0) 3 0.190885D+01 0.280771 0.646499 Vib (V=0) 4 0.154278D+01 0.188304 0.433586 Vib (V=0) 5 0.123141D+01 0.090403 0.208160 Vib (V=0) 6 0.111585D+01 0.047605 0.109615 Vib (V=0) 7 0.105722D+01 0.024164 0.055641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170676D+06 5.232172 12.047520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010182 0.000020171 -0.000003218 2 1 -0.000006057 -0.000016758 0.000008748 3 1 -0.000000636 -0.000002903 0.000001963 4 6 0.000004924 0.000036342 -0.000031853 5 1 -0.000002196 -0.000009525 0.000001538 6 6 -0.000008996 -0.000047202 0.000031519 7 1 0.000008552 -0.000006047 -0.000003686 8 1 -0.000001616 0.000004896 0.000003246 9 6 0.000006801 -0.000000153 0.000021028 10 1 0.000015091 -0.000001939 -0.000010646 11 1 -0.000001182 0.000008037 0.000007228 12 6 -0.000011857 0.000009681 -0.000039060 13 1 0.000001055 -0.000003660 0.000008276 14 6 -0.000013365 0.000010648 -0.000008653 15 1 -0.000001473 -0.000002856 0.000002379 16 1 0.000000773 0.000001268 0.000011193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047202 RMS 0.000014544 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 --- 0.00066 0.00103 0.00146 0.00432 0.01256 Eigenvalues --- 0.01675 0.02110 0.03344 0.03841 0.04295 Eigenvalues --- 0.05796 0.06091 0.06557 0.07461 0.07745 Eigenvalues --- 0.08766 0.09304 0.10959 0.12282 0.14164 Eigenvalues --- 0.14318 0.17355 0.17476 0.20757 0.22109 Eigenvalues --- 0.24507 0.27218 0.28481 0.35300 0.47805 Eigenvalues --- 0.53823 0.63712 0.69144 0.79878 0.83491 Eigenvalues --- 0.84491 0.89583 0.95105 1.05823 1.07201 Eigenvalues --- 1.69988 1.70404 Angle between quadratic step and forces= 63.40 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000021 -0.000024 -0.000003 0.000004 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.31612 0.00001 0.00000 0.00020 0.00020 -5.31592 Y1 -0.48575 0.00002 0.00000 0.00013 0.00018 -0.48557 Z1 -0.74898 0.00000 0.00000 -0.00018 -0.00019 -0.74916 X2 -7.20481 -0.00001 0.00000 0.00001 0.00002 -7.20480 Y2 0.21810 -0.00002 0.00000 -0.00042 -0.00036 0.21774 Z2 -0.52151 0.00001 0.00000 -0.00003 -0.00002 -0.52154 X3 -5.01942 0.00000 0.00000 0.00039 0.00037 -5.01904 Y3 -1.79183 0.00000 0.00000 0.00016 0.00021 -1.79162 Z3 -2.27538 0.00000 0.00000 -0.00018 -0.00019 -2.27557 X4 -3.46606 0.00000 0.00000 0.00006 0.00007 -3.46600 Y4 0.20849 0.00004 0.00000 0.00016 0.00020 0.20869 Z4 0.76113 -0.00003 0.00000 -0.00005 -0.00006 0.76107 X5 -3.83596 0.00000 0.00000 -0.00016 -0.00014 -3.83610 Y5 1.52242 -0.00001 0.00000 -0.00016 -0.00012 1.52230 Z5 2.27061 0.00000 0.00000 0.00016 0.00015 2.27076 X6 -0.76301 -0.00001 0.00000 0.00002 0.00002 -0.76299 Y6 -0.67624 -0.00005 0.00000 -0.00007 -0.00004 -0.67629 Z6 0.53566 0.00003 0.00000 0.00030 0.00028 0.53593 X7 -0.15833 0.00001 0.00000 0.00001 0.00001 -0.15831 Y7 -1.48958 -0.00001 0.00000 0.00000 0.00002 -1.48956 Z7 2.31995 0.00000 0.00000 0.00032 0.00030 2.32025 X8 -0.62358 0.00000 0.00000 0.00002 0.00001 -0.62358 Y8 -2.13077 0.00000 0.00000 -0.00010 -0.00008 -2.13084 Z8 -0.89960 0.00000 0.00000 0.00035 0.00033 -0.89927 X9 1.00389 0.00001 0.00000 0.00000 0.00001 1.00390 Y9 1.54307 0.00000 0.00000 -0.00002 -0.00001 1.54306 Z9 -0.14429 0.00002 0.00000 0.00009 0.00006 -0.14423 X10 0.38764 0.00002 0.00000 -0.00003 -0.00002 0.38762 Y10 2.34755 0.00000 0.00000 -0.00018 -0.00016 2.34738 Z10 -1.93010 -0.00001 0.00000 0.00002 -0.00001 -1.93011 X11 0.79259 0.00000 0.00000 0.00008 0.00010 0.79269 Y11 3.02494 0.00001 0.00000 0.00008 0.00010 3.02503 Z11 1.26441 0.00001 0.00000 0.00002 0.00000 1.26440 X12 3.77638 -0.00001 0.00000 -0.00007 -0.00007 3.77631 Y12 0.87200 0.00001 0.00000 0.00003 0.00003 0.87203 Z12 -0.34332 -0.00004 0.00000 -0.00023 -0.00027 -0.34359 X13 4.98568 0.00000 0.00000 0.00000 0.00001 4.98569 Y13 2.43905 0.00000 0.00000 0.00003 0.00003 2.43908 Z13 -0.81543 0.00001 0.00000 0.00001 -0.00003 -0.81546 X14 4.79469 -0.00001 0.00000 -0.00017 -0.00018 4.79451 Y14 -1.37274 0.00001 0.00000 0.00001 0.00001 -1.37274 Z14 -0.00720 -0.00001 0.00000 -0.00019 -0.00023 -0.00743 X15 3.70339 0.00000 0.00000 -0.00025 -0.00026 3.70313 Y15 -3.01480 0.00000 0.00000 0.00005 0.00005 -3.01474 Z15 0.46342 0.00000 0.00000 -0.00019 -0.00023 0.46319 X16 6.79424 0.00000 0.00000 -0.00015 -0.00015 6.79409 Y16 -1.65803 0.00000 0.00000 -0.00005 -0.00006 -1.65809 Z16 -0.19438 0.00001 0.00000 0.00014 0.00010 -0.19429 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.520252D-08 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,-2.8 1316904,-0.25704585,-0.39634077|H,-3.81262266,0.11541144,-0.27597253|H ,-2.65616159,-0.94819726,-1.20407777|C,-1.83416198,0.11032731,0.402770 4|H,-2.02990229,0.80562779,1.20155369|C,-0.40376915,-0.35785205,0.2834 5809|H,-0.08378254,-0.78825303,1.22766584|H,-0.32998619,-1.1275523,-0. 4760498|C,0.53123507,0.81655885,-0.07635508|H,0.20513126,1.24226737,-1 .02136317|H,0.41942204,1.6007273,0.66909458|C,1.99837238,0.4614418,-0. 18167694|H,2.63830745,1.2906911,-0.43150784|C,2.53724,-0.72642474,-0.0 0380751|H,1.95975219,-1.59536152,0.24523052|H,3.59535861,-0.87739281,- 0.10286265||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6909705|RMSD=3. 036e-009|RMSF=1.454e-005|ZeroPoint=0.1531196|Thermal=0.1600082|Dipole= 0.0111146,0.1145678,0.0168658|DipoleDeriv=-0.1221715,-0.1207602,-0.018 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0.00001065,0.00000865,0.00000147,0.00000286,-0.00000238,-0.00000077,-0 .00000127,-0.00001119|||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:25:56 2013.