Entering Link 1 = C:\G09W\l1.exe PID= 1812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\ANTI HEXADIENE FREQ CI 3-21G.chk --------------------------------- # 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=2/1,2,3; 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; ---------------------- anti hexadiene freq Ci ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54399 0.16994 -0.52709 C 0.54423 -0.17017 0.5278 C 1.8699 0.45377 0.16991 C 2.95601 -0.21857 -0.1474 C -2.95638 0.21878 0.146 C -1.86977 -0.45375 -0.16916 H -0.64883 1.24711 -0.60197 H 0.20993 0.19638 1.49345 H 1.89008 1.53053 0.16748 H 3.87232 0.27565 -0.40868 H -3.87271 -0.27527 0.40748 H -1.88961 -1.53052 -0.16486 H -2.97588 1.29326 0.15301 H 2.97523 -1.29304 -0.15604 H -0.20975 -0.19677 -1.49271 H 0.64921 -1.24733 0.60252 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553285 0.000000 3 C 2.528490 1.508236 0.000000 4 C 3.541912 2.504979 1.316190 0.000000 5 C 2.505003 3.542787 4.832059 5.935802 0.000000 6 C 1.508239 2.528547 3.863118 4.831553 1.316192 7 H 1.084840 2.169890 2.751219 3.917873 2.634706 8 H 2.156778 1.085634 2.138576 3.225762 3.441173 9 H 2.873735 2.198524 1.076956 2.072367 5.020891 10 H 4.419161 3.485956 2.091927 1.073373 6.851424 11 H 3.485972 4.419831 5.793579 6.851465 1.073372 12 H 2.198516 2.872964 4.264199 5.020116 2.072365 13 H 2.763774 3.830572 4.917994 6.128885 1.074672 14 H 3.829222 2.763737 2.092682 1.074673 6.128692 15 H 1.085639 2.156764 2.740885 3.439820 3.225215 16 H 2.169883 1.084841 2.137982 2.634782 3.918947 6 7 8 9 10 6 C 0.000000 7 H 2.137972 0.000000 8 H 2.740819 2.496452 0.000000 9 H 4.264641 2.668045 2.522114 0.000000 10 H 5.793177 4.628378 4.127645 2.415772 0.000000 11 H 2.091928 3.705403 4.250855 6.043866 7.807374 12 H 1.076958 3.073402 3.184377 4.875095 6.043300 13 H 2.092684 2.446891 3.626204 4.871769 6.946141 14 H 4.917172 4.448035 3.547687 3.042160 1.824648 15 H 2.138567 1.752425 3.041026 3.185763 4.249889 16 H 2.751447 3.059065 1.752433 3.073357 3.705457 11 12 13 14 15 11 H 0.000000 12 H 2.415764 0.000000 13 H 1.824647 3.042160 0.000000 14 H 6.946060 4.870644 6.496168 0.000000 15 H 4.127246 2.522696 3.546835 3.623891 0.000000 16 H 4.629327 2.667330 4.449483 2.447019 2.496284 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064925 1.3640217 1.3468538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1065366548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534691 A.U. after 11 cycles Convg = 0.4041D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.67D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.00D-07 1.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.96D-08 7.14D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-09 5.80D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.30D-12 7.82D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.38D-13 9.12D-08. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 5.01D-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= 1.88D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.34D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17274 -11.17253 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09916 -1.05408 -0.97639 -0.86641 Alpha occ. eigenvalues -- -0.76233 -0.75260 -0.65914 -0.63808 -0.61336 Alpha occ. eigenvalues -- -0.56629 -0.56531 -0.52793 -0.49668 -0.48249 Alpha occ. eigenvalues -- -0.46387 -0.37255 -0.35290 Alpha virt. eigenvalues -- 0.18364 0.19661 0.28204 0.28619 0.30480 Alpha virt. eigenvalues -- 0.32314 0.33423 0.34213 0.37389 0.37411 Alpha virt. eigenvalues -- 0.37832 0.39235 0.43773 0.51337 0.53043 Alpha virt. eigenvalues -- 0.60394 0.60435 0.85538 0.90365 0.92863 Alpha virt. eigenvalues -- 0.94063 0.98700 1.00010 1.01546 1.01873 Alpha virt. eigenvalues -- 1.09468 1.10508 1.11893 1.12369 1.12454 Alpha virt. eigenvalues -- 1.19325 1.21506 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36140 1.36840 1.39494 1.39594 1.42249 Alpha virt. eigenvalues -- 1.43029 1.46172 1.62123 1.66290 1.72128 Alpha virt. eigenvalues -- 1.76261 1.81084 1.98556 2.16366 2.22791 Alpha virt. eigenvalues -- 2.52966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463049 0.234792 -0.082200 0.000752 -0.080086 0.273627 2 C 0.234792 5.463046 0.273670 -0.080116 0.000756 -0.082171 3 C -0.082200 0.273670 5.268904 0.544617 -0.000055 0.004460 4 C 0.000752 -0.080116 0.544617 5.195518 0.000000 -0.000055 5 C -0.080086 0.000756 -0.000055 0.000000 5.195483 0.544652 6 C 0.273627 -0.082171 0.004460 -0.000055 0.544652 5.268893 7 H 0.391649 -0.043483 -0.000094 0.000183 0.001779 -0.049633 8 H -0.049117 0.382643 -0.045512 0.000954 0.000916 0.000971 9 H -0.000142 -0.040188 0.398264 -0.041000 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051141 0.396019 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396019 -0.051144 12 H -0.040194 -0.000147 -0.000032 0.000002 -0.040999 0.398257 13 H -0.001938 0.000055 -0.000001 0.000000 0.399784 -0.054796 14 H 0.000056 -0.001938 -0.054798 0.399786 0.000000 -0.000001 15 H 0.382636 -0.049122 0.000969 0.000921 0.000946 -0.045527 16 H -0.043487 0.391650 -0.049626 0.001776 0.000182 -0.000095 7 8 9 10 11 12 1 C 0.391649 -0.049117 -0.000142 -0.000070 0.002628 -0.040194 2 C -0.043483 0.382643 -0.040188 0.002628 -0.000070 -0.000147 3 C -0.000094 -0.045512 0.398264 -0.051141 0.000001 -0.000032 4 C 0.000183 0.000954 -0.041000 0.396019 0.000000 0.000002 5 C 0.001779 0.000916 0.000002 0.000000 0.396019 -0.040999 6 C -0.049633 0.000971 -0.000032 0.000001 -0.051144 0.398257 7 H 0.499303 -0.001046 0.001404 0.000000 0.000055 0.002214 8 H -0.001046 0.501029 -0.000561 -0.000059 -0.000010 0.000209 9 H 0.001404 -0.000561 0.459336 -0.002118 0.000000 0.000000 10 H 0.000000 -0.000059 -0.002118 0.466149 0.000000 0.000000 11 H 0.000055 -0.000010 0.000000 0.000000 0.466155 -0.002118 12 H 0.002214 0.000209 0.000000 0.000000 -0.002118 0.459354 13 H 0.002261 0.000061 0.000000 0.000000 -0.021674 0.002311 14 H 0.000003 0.000057 0.002311 -0.021674 0.000000 0.000000 15 H -0.022611 0.003367 0.000208 -0.000010 -0.000059 -0.000555 16 H 0.002812 -0.022614 0.002214 0.000055 0.000000 0.001408 13 14 15 16 1 C -0.001938 0.000056 0.382636 -0.043487 2 C 0.000055 -0.001938 -0.049122 0.391650 3 C -0.000001 -0.054798 0.000969 -0.049626 4 C 0.000000 0.399786 0.000921 0.001776 5 C 0.399784 0.000000 0.000946 0.000182 6 C -0.054796 -0.000001 -0.045527 -0.000095 7 H 0.002261 0.000003 -0.022611 0.002812 8 H 0.000061 0.000057 0.003367 -0.022614 9 H 0.000000 0.002311 0.000208 0.002214 10 H 0.000000 -0.021674 -0.000010 0.000055 11 H -0.021674 0.000000 -0.000059 0.000000 12 H 0.002311 0.000000 -0.000555 0.001408 13 H 0.469545 0.000000 0.000057 0.000003 14 H 0.000000 0.469547 0.000062 0.002261 15 H 0.000057 0.000062 0.501033 -0.001048 16 H 0.000003 0.002261 -0.001048 0.499309 Mulliken atomic charges: 1 1 C -0.451957 2 C -0.452006 3 C -0.207426 4 C -0.419357 5 C -0.419380 6 C -0.207406 7 H 0.215203 8 H 0.228710 9 H 0.220302 10 H 0.210220 11 H 0.210217 12 H 0.220290 13 H 0.204331 14 H 0.204330 15 H 0.228731 16 H 0.215199 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008023 2 C -0.008097 3 C 0.012876 4 C -0.004808 5 C -0.004832 6 C 0.012884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081176 2 C 0.081181 3 C 0.024272 4 C -0.143391 5 C -0.143406 6 C 0.024277 7 H -0.020766 8 H -0.018767 9 H 0.011289 10 H 0.029294 11 H 0.029285 12 H 0.011279 13 H 0.036929 14 H 0.036927 15 H -0.018800 16 H -0.020778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041610 2 C 0.041636 3 C 0.035561 4 C -0.077170 5 C -0.077193 6 C 0.035556 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.1641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0004 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1968 ZZ= -42.0912 XY= -0.0366 XZ= -1.6305 YZ= 0.2389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8657 ZZ= -3.0287 XY= -0.0366 XZ= -1.6305 YZ= 0.2389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0070 YYY= 0.0007 ZZZ= 0.0032 XYY= 0.0007 XXY= 0.0073 XXZ= -0.0076 XZZ= 0.0043 YZZ= 0.0000 YYZ= 0.0014 XYZ= 0.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0320 YYYY= -93.2115 ZZZZ= -87.8418 XXXY= 3.9128 XXXZ= -36.2631 YYYX= -1.7151 YYYZ= 0.1309 ZZZX= -1.0305 ZZZY= 1.3253 XXYY= -183.1712 XXZZ= -217.8617 YYZZ= -33.4084 XXYZ= -1.2272 YYXZ= -0.6237 ZZXY= -0.2020 N-N= 2.131065366548D+02 E-N=-9.643882991244D+02 KE= 2.312836647736D+02 Exact polarizability: 85.805 -10.677 54.900 -11.181 2.525 32.655 Approx polarizability: 61.375 -9.971 50.798 -9.492 3.063 29.400 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 --- -7.0548 -4.0892 -0.0009 -0.0005 -0.0005 8.1632 Low frequencies --- 71.6576 85.3746 116.6819 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 71.6576 85.3746 116.6802 Red. masses -- 2.6523 2.7345 2.4555 Frc consts -- 0.0080 0.0117 0.0197 IR Inten -- 0.0089 0.0635 0.0000 Raman Activ -- 0.0001 0.0000 12.3602 Depolar (P) -- 0.7355 0.7476 0.7423 Depolar (U) -- 0.8476 0.8556 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 0.09 0.10 2 6 0.04 -0.03 0.12 0.00 0.18 0.07 0.06 -0.09 -0.10 3 6 0.02 0.00 0.10 0.06 0.00 -0.04 0.03 -0.04 -0.12 4 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 0.13 0.02 0.10 5 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 -0.13 -0.02 -0.10 6 6 0.02 0.00 0.10 0.06 0.00 -0.04 -0.03 0.04 0.12 7 1 0.06 -0.03 0.09 -0.11 0.18 0.16 -0.07 0.10 0.28 8 1 0.04 -0.06 0.13 0.06 0.30 0.05 0.18 -0.25 0.01 9 1 0.06 0.00 0.33 0.20 -0.01 -0.13 -0.06 -0.04 -0.29 10 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 0.11 0.07 0.11 11 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 -0.11 -0.07 -0.11 12 1 0.06 0.00 0.33 0.20 -0.01 -0.13 0.06 0.04 0.29 13 1 -0.09 0.03 -0.45 -0.20 -0.18 0.06 -0.24 -0.02 -0.27 14 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 0.24 0.02 0.27 15 1 0.04 -0.06 0.13 0.06 0.30 0.05 -0.18 0.25 -0.01 16 1 0.06 -0.03 0.09 -0.11 0.18 0.16 0.07 -0.10 -0.28 4 5 6 A A A Frequencies -- 248.5679 376.6261 444.7567 Red. masses -- 1.7821 2.5305 1.9623 Frc consts -- 0.0649 0.2115 0.2287 IR Inten -- 0.4319 0.0000 0.0000 Raman Activ -- 0.0001 11.2726 6.8935 Depolar (P) -- 0.7490 0.4789 0.5541 Depolar (U) -- 0.8565 0.6477 0.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 2 6 0.03 -0.04 0.14 0.06 0.08 0.00 0.07 0.03 -0.08 3 6 -0.04 -0.02 -0.10 0.17 0.00 0.04 0.03 0.15 -0.02 4 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 5 6 0.01 0.04 -0.03 -0.16 0.00 0.02 0.07 0.05 -0.04 6 6 -0.04 -0.02 -0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 7 1 0.04 -0.03 0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.24 8 1 0.10 0.05 0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 9 1 -0.18 -0.01 -0.41 0.29 0.00 0.28 0.14 0.14 0.10 10 1 -0.09 0.10 -0.27 0.21 0.02 0.17 0.09 -0.29 0.15 11 1 -0.09 0.10 -0.27 -0.21 -0.02 -0.17 -0.09 0.29 -0.15 12 1 -0.17 -0.01 -0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 13 1 0.16 0.04 0.27 -0.12 0.00 0.28 0.37 0.06 0.02 14 1 0.16 0.04 0.27 0.12 0.00 -0.28 -0.37 -0.06 -0.02 15 1 0.10 0.05 0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 16 1 0.04 -0.03 0.20 0.04 0.09 0.17 0.23 0.04 -0.24 7 8 9 A A A Frequencies -- 505.5190 682.4186 744.9141 Red. masses -- 1.9491 1.5751 1.4534 Frc consts -- 0.2935 0.4322 0.4752 IR Inten -- 2.7394 0.0001 32.9343 Raman Activ -- 0.0000 23.8389 0.0000 Depolar (P) -- 0.3749 0.5531 0.4917 Depolar (U) -- 0.5454 0.7122 0.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 2 6 0.10 -0.06 -0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 3 6 0.00 0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 4 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 5 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 6 6 0.00 0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 7 1 0.29 -0.06 -0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 8 1 0.05 -0.28 0.06 -0.08 -0.18 0.08 0.16 0.14 0.03 9 1 -0.02 0.13 -0.10 0.03 0.04 -0.21 0.01 0.01 0.18 10 1 -0.01 -0.26 -0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.49 11 1 -0.01 -0.26 -0.10 0.07 0.08 0.50 0.14 -0.04 0.48 12 1 -0.02 0.13 -0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 13 1 -0.32 -0.03 0.18 -0.05 0.01 -0.31 -0.15 0.01 -0.27 14 1 -0.32 -0.03 0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 15 1 0.05 -0.28 0.06 0.09 0.18 -0.08 0.16 0.14 0.03 16 1 0.29 -0.06 -0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 10 11 12 A A A Frequencies -- 854.6548 976.5796 1028.3187 Red. masses -- 1.2439 2.8940 1.7712 Frc consts -- 0.5353 1.6262 1.1035 IR Inten -- 5.0337 0.3736 0.0000 Raman Activ -- 0.0000 0.0000 10.0141 Depolar (P) -- 0.5771 0.7400 0.2266 Depolar (U) -- 0.7319 0.8506 0.3695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.06 0.19 0.10 -0.05 0.05 0.11 -0.09 2 6 -0.05 0.05 0.06 0.19 0.10 -0.05 -0.05 -0.11 0.09 3 6 0.00 -0.01 -0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 4 6 0.02 -0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.02 5 6 0.02 -0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.02 6 6 0.00 -0.01 -0.04 -0.10 -0.11 0.03 -0.03 -0.05 0.05 7 1 -0.04 0.01 -0.45 0.13 0.09 -0.13 0.21 0.12 -0.16 8 1 0.15 -0.38 0.28 0.25 0.06 -0.02 -0.07 0.04 0.02 9 1 0.08 -0.01 0.00 -0.04 -0.12 0.01 -0.18 0.05 0.03 10 1 0.03 0.05 0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 11 1 0.03 0.05 0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 12 1 0.08 -0.01 0.00 -0.04 -0.12 0.01 0.18 -0.05 -0.03 13 1 0.09 -0.01 -0.07 0.25 0.00 -0.05 0.34 -0.03 -0.05 14 1 0.09 -0.01 -0.07 0.25 0.00 -0.05 -0.34 0.03 0.05 15 1 0.15 -0.38 0.28 0.25 0.06 -0.02 0.07 -0.04 -0.02 16 1 -0.04 0.01 -0.45 0.13 0.09 -0.13 -0.21 -0.12 0.16 13 14 15 A A A Frequencies -- 1050.2020 1095.0327 1112.1952 Red. masses -- 2.8839 1.6603 1.2408 Frc consts -- 1.8740 1.1730 0.9043 IR Inten -- 0.0000 0.0000 152.9674 Raman Activ -- 14.3386 9.3942 0.0000 Depolar (P) -- 0.5939 0.2221 0.7281 Depolar (U) -- 0.7452 0.3635 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 0.09 0.01 0.01 0.15 0.00 0.00 0.00 2 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.15 0.00 0.00 0.00 3 6 0.04 0.05 -0.02 0.01 -0.01 0.04 0.00 0.00 -0.01 4 6 0.05 -0.02 -0.02 0.02 0.03 0.05 0.03 0.00 0.10 5 6 -0.05 0.02 0.02 -0.02 -0.03 -0.05 0.03 0.00 0.10 6 6 -0.04 -0.05 0.02 -0.01 0.01 -0.04 0.00 0.00 -0.01 7 1 0.17 -0.07 0.31 0.21 0.01 -0.13 0.02 0.00 0.00 8 1 -0.42 -0.19 -0.05 0.12 0.26 -0.21 0.00 -0.01 0.01 9 1 0.20 0.05 -0.11 -0.16 -0.01 0.08 -0.05 0.00 -0.22 10 1 0.07 -0.01 0.01 -0.04 -0.12 -0.43 -0.10 0.01 -0.31 11 1 -0.07 0.01 -0.01 0.04 0.12 0.43 -0.10 0.01 -0.31 12 1 -0.20 -0.05 0.11 0.16 0.01 -0.08 -0.05 0.00 -0.21 13 1 -0.10 0.02 0.02 0.20 -0.02 0.05 -0.15 0.00 -0.56 14 1 0.10 -0.02 -0.02 -0.20 0.02 -0.05 -0.15 0.00 -0.56 15 1 0.42 0.19 0.05 -0.12 -0.26 0.21 0.00 -0.01 0.01 16 1 -0.17 0.07 -0.31 -0.21 -0.01 0.13 0.02 0.00 0.00 16 17 18 A A A Frequencies -- 1113.7522 1160.3289 1175.1377 Red. masses -- 1.2585 1.1755 1.3865 Frc consts -- 0.9198 0.9325 1.1281 IR Inten -- 0.0004 1.9534 0.0036 Raman Activ -- 4.5622 0.0001 18.2020 Depolar (P) -- 0.5590 0.7091 0.6274 Depolar (U) -- 0.7171 0.8298 0.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 0.01 -0.01 0.01 0.00 -0.05 2 6 0.00 0.00 -0.05 0.02 0.01 -0.01 -0.01 0.00 0.05 3 6 0.00 -0.01 0.02 -0.03 -0.03 -0.05 -0.03 0.01 -0.10 4 6 -0.03 0.01 -0.09 0.03 0.03 0.04 0.02 -0.01 0.05 5 6 0.03 -0.01 0.09 0.03 0.03 0.04 -0.02 0.00 -0.05 6 6 0.00 0.01 -0.02 -0.03 -0.03 -0.05 0.03 -0.01 0.10 7 1 0.07 0.00 -0.02 -0.16 -0.01 -0.06 -0.01 0.01 0.06 8 1 0.04 0.09 -0.07 0.19 0.05 0.04 -0.03 -0.06 0.07 9 1 0.02 -0.01 0.28 -0.07 -0.03 0.48 0.20 0.01 0.55 10 1 0.07 -0.03 0.18 0.00 -0.13 -0.35 -0.11 0.02 -0.35 11 1 -0.07 0.03 -0.18 0.00 -0.13 -0.35 0.10 -0.01 0.34 12 1 -0.02 0.01 -0.28 -0.07 -0.03 0.48 -0.19 -0.01 -0.54 13 1 -0.12 -0.01 -0.58 -0.14 0.02 0.15 -0.04 0.00 -0.08 14 1 0.12 0.01 0.58 -0.14 0.02 0.15 0.06 -0.01 0.08 15 1 -0.04 -0.09 0.07 0.19 0.05 0.04 0.02 0.06 -0.07 16 1 -0.07 0.00 0.02 -0.16 -0.01 -0.06 0.02 -0.01 -0.05 19 20 21 A A A Frequencies -- 1177.5246 1305.9298 1377.7331 Red. masses -- 1.2552 1.9306 1.3255 Frc consts -- 1.0254 1.9400 1.4823 IR Inten -- 9.6565 0.0000 1.8039 Raman Activ -- 0.0069 4.7747 0.0000 Depolar (P) -- 0.6103 0.7359 0.7340 Depolar (U) -- 0.7580 0.8478 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 2 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 3 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 4 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 5 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 6 6 -0.01 -0.05 0.06 -0.06 -0.11 0.02 0.05 0.06 0.02 7 1 -0.24 -0.01 -0.09 0.16 0.13 -0.27 -0.40 -0.09 0.02 8 1 0.16 0.02 0.03 -0.03 0.16 -0.13 0.48 0.12 0.08 9 1 -0.38 -0.04 -0.24 0.30 0.11 -0.08 0.08 0.06 -0.08 10 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 11 1 0.20 -0.20 0.16 0.21 -0.26 -0.05 -0.13 0.15 0.02 12 1 -0.38 -0.05 -0.26 -0.30 -0.11 0.08 0.08 0.06 -0.08 13 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 14 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 15 1 0.16 0.03 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 16 1 -0.24 -0.01 -0.10 -0.16 -0.13 0.27 -0.40 -0.09 0.02 22 23 24 A A A Frequencies -- 1429.9590 1443.5161 1469.8062 Red. masses -- 1.2820 1.1092 1.2537 Frc consts -- 1.5445 1.3617 1.5958 IR Inten -- 0.3752 0.0000 1.1913 Raman Activ -- 0.0000 75.2650 0.0001 Depolar (P) -- 0.7500 0.5871 0.4875 Depolar (U) -- 0.8571 0.7398 0.6555 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 0.02 -0.02 -0.03 0.02 -0.01 0.01 2 6 0.08 -0.01 0.05 -0.02 0.02 0.03 0.02 -0.01 0.01 3 6 0.02 0.04 -0.04 0.02 -0.01 0.01 0.00 -0.06 -0.01 4 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.03 0.08 0.01 5 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.03 0.08 0.01 6 6 0.02 0.04 -0.04 -0.02 0.01 -0.01 0.00 -0.06 -0.01 7 1 -0.47 -0.07 -0.14 0.37 0.02 0.17 -0.17 -0.04 -0.02 8 1 -0.42 -0.03 -0.12 0.43 -0.01 0.20 -0.09 -0.02 -0.03 9 1 -0.14 0.04 0.07 0.26 -0.02 -0.10 0.56 -0.08 -0.15 10 1 -0.05 0.08 0.05 -0.05 0.06 0.01 -0.01 0.03 0.01 11 1 -0.05 0.08 0.05 0.05 -0.06 -0.01 -0.01 0.03 0.01 12 1 -0.14 0.04 0.07 -0.26 0.02 0.10 0.56 -0.08 -0.15 13 1 0.07 -0.02 -0.05 0.14 -0.04 -0.04 -0.30 0.08 0.08 14 1 0.07 -0.02 -0.05 -0.14 0.04 0.04 -0.30 0.08 0.08 15 1 -0.42 -0.03 -0.12 -0.43 0.01 -0.20 -0.09 -0.02 -0.03 16 1 -0.47 -0.07 -0.14 -0.37 -0.02 -0.17 -0.17 -0.04 -0.03 25 26 27 A A A Frequencies -- 1471.3819 1497.8285 1613.9374 Red. masses -- 1.2666 1.3061 1.1759 Frc consts -- 1.6156 1.7264 1.8047 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4632 10.1179 42.5088 Depolar (P) -- 0.2662 0.5649 0.4639 Depolar (U) -- 0.4205 0.7220 0.6338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.11 -0.03 -0.02 -0.02 0.01 -0.01 2 6 -0.02 0.03 0.02 0.11 0.03 0.02 0.02 -0.01 0.01 3 6 0.02 0.07 0.00 0.01 0.00 -0.02 -0.08 0.02 0.03 4 6 0.01 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 5 6 -0.01 0.07 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 6 6 -0.02 -0.07 0.00 -0.01 0.00 0.02 0.08 -0.02 -0.02 7 1 0.18 -0.01 0.11 0.48 0.04 0.23 0.06 0.02 0.14 8 1 0.24 -0.01 0.12 -0.41 0.01 -0.16 0.05 0.14 -0.04 9 1 -0.52 0.08 0.14 -0.04 0.00 0.00 0.18 0.02 -0.06 10 1 -0.03 0.03 0.01 -0.03 0.06 0.03 0.22 -0.42 -0.07 11 1 0.03 -0.03 -0.01 0.03 -0.06 -0.03 -0.22 0.42 0.07 12 1 0.52 -0.08 -0.14 0.04 0.00 0.00 -0.18 -0.02 0.06 13 1 -0.26 0.07 0.07 0.05 0.00 0.02 -0.40 -0.01 0.12 14 1 0.26 -0.07 -0.07 -0.05 0.00 -0.02 0.40 0.01 -0.12 15 1 -0.24 0.01 -0.12 0.41 -0.01 0.16 -0.05 -0.14 0.04 16 1 -0.18 0.01 -0.11 -0.48 -0.04 -0.23 -0.06 -0.02 -0.14 28 29 30 A A A Frequencies -- 1617.3873 1647.4179 1656.5034 Red. masses -- 1.1808 1.0893 1.0990 Frc consts -- 1.8199 1.7418 1.7767 IR Inten -- 2.6886 0.0001 12.6855 Raman Activ -- 0.0001 22.3214 0.0001 Depolar (P) -- 0.5676 0.7445 0.7462 Depolar (U) -- 0.7242 0.8536 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 -0.02 -0.04 0.05 2 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 -0.02 -0.04 0.05 3 6 0.08 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.08 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 7 1 0.08 0.02 0.09 -0.21 0.03 0.44 0.17 -0.04 -0.46 8 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 0.01 0.47 -0.15 9 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 10 1 -0.22 0.43 0.07 -0.05 0.10 0.02 -0.03 0.07 0.01 11 1 -0.22 0.43 0.06 0.05 -0.10 -0.02 -0.03 0.07 0.01 12 1 -0.20 -0.02 0.06 0.04 0.00 0.00 -0.02 0.00 -0.01 13 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 -0.07 0.00 0.01 14 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 -0.07 0.00 0.01 15 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 0.01 0.47 -0.15 16 1 0.08 0.02 0.09 0.21 -0.03 -0.44 0.18 -0.04 -0.46 31 32 33 A A A Frequencies -- 1855.6400 1858.1768 3198.1385 Red. masses -- 4.0008 4.0485 1.0574 Frc consts -- 8.1168 8.2361 6.3721 IR Inten -- 0.0001 16.8954 0.0001 Raman Activ -- 56.1739 0.0003 142.1105 Depolar (P) -- 0.1646 0.2142 0.1443 Depolar (U) -- 0.2827 0.3529 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 -0.02 0.04 2 6 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.01 0.02 -0.04 3 6 0.24 -0.10 -0.07 -0.24 0.10 0.07 0.00 0.00 0.00 4 6 -0.21 0.12 0.06 0.21 -0.12 -0.06 0.00 0.00 0.00 5 6 0.21 -0.12 -0.06 0.21 -0.12 -0.06 0.00 0.00 0.00 6 6 -0.24 0.10 0.07 -0.24 0.10 0.07 0.00 0.00 0.00 7 1 -0.10 -0.01 0.02 -0.12 -0.02 0.01 -0.04 0.42 -0.01 8 1 -0.11 -0.04 -0.01 0.08 0.04 -0.01 -0.18 0.20 0.50 9 1 -0.24 -0.13 0.07 0.25 0.13 -0.07 0.00 -0.01 0.00 10 1 -0.02 -0.34 0.01 0.02 0.34 -0.01 0.00 0.00 0.00 11 1 0.02 0.34 -0.01 0.02 0.33 -0.01 0.00 0.00 0.00 12 1 0.24 0.13 -0.07 0.25 0.13 -0.07 0.00 0.01 0.00 13 1 -0.32 -0.17 0.09 -0.32 -0.17 0.09 0.00 -0.01 0.00 14 1 0.32 0.17 -0.09 -0.32 -0.17 0.09 0.00 0.01 0.00 15 1 0.11 0.04 0.01 0.08 0.04 -0.01 0.18 -0.20 -0.50 16 1 0.10 0.01 -0.02 -0.12 -0.02 0.01 0.04 -0.42 0.01 34 35 36 A A A Frequencies -- 3205.4481 3228.1008 3252.3162 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4049 6.7695 6.8850 IR Inten -- 48.2684 0.0000 24.2480 Raman Activ -- 0.0003 111.2692 0.0000 Depolar (P) -- 0.1349 0.7443 0.5308 Depolar (U) -- 0.2377 0.8534 0.6935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 2 6 -0.01 -0.02 0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.05 0.46 -0.02 -0.05 0.56 -0.04 -0.05 0.52 -0.04 8 1 0.17 -0.19 -0.47 0.13 -0.13 -0.37 -0.14 0.15 0.40 9 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 12 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.17 -0.19 -0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 16 1 -0.05 0.46 -0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 37 38 39 A A A Frequencies -- 3302.7524 3303.9974 3315.6618 Red. masses -- 1.0708 1.0697 1.0844 Frc consts -- 6.8821 6.8800 7.0237 IR Inten -- 0.0017 41.5221 11.7089 Raman Activ -- 48.6067 0.0021 7.6586 Depolar (P) -- 0.6509 0.5053 0.1511 Depolar (U) -- 0.7885 0.6713 0.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.02 0.03 0.01 5 6 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 0.04 0.01 6 6 0.00 0.05 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 7 1 0.00 -0.05 0.00 0.01 -0.11 0.01 -0.01 0.05 0.00 8 1 -0.01 0.01 0.03 0.02 -0.02 -0.06 -0.01 0.01 0.04 9 1 0.01 0.54 0.00 -0.01 -0.51 0.00 0.01 0.36 0.00 10 1 -0.29 -0.16 0.08 0.31 0.17 -0.09 0.18 0.10 -0.05 11 1 0.29 0.16 -0.08 0.30 0.17 -0.09 0.27 0.15 -0.08 12 1 -0.01 -0.54 0.00 -0.01 -0.50 0.00 0.01 0.51 0.00 13 1 0.00 -0.29 0.00 0.00 -0.31 0.00 0.01 -0.55 0.00 14 1 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.38 0.00 15 1 0.01 -0.01 -0.03 0.02 -0.02 -0.06 -0.02 0.01 0.04 16 1 0.00 0.05 0.00 0.01 -0.11 0.01 -0.01 0.05 0.00 40 41 42 A A A Frequencies -- 3315.6824 3385.3556 3385.4057 Red. masses -- 1.0832 1.1139 1.1139 Frc consts -- 7.0162 7.5214 7.5216 IR Inten -- 0.3654 0.1511 45.1233 Raman Activ -- 245.8391 153.3630 0.5136 Depolar (P) -- 0.1516 0.5927 0.5934 Depolar (U) -- 0.2633 0.7442 0.7448 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.03 0.04 0.01 -0.04 -0.06 0.01 -0.04 -0.05 0.01 5 6 0.02 -0.03 -0.01 0.04 0.05 -0.01 -0.04 -0.06 0.01 6 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 9 1 0.01 0.49 0.00 0.00 0.13 0.00 0.00 0.11 0.00 10 1 0.28 0.16 -0.08 0.50 0.26 -0.14 0.44 0.23 -0.13 11 1 -0.20 -0.11 0.06 -0.44 -0.23 0.13 0.49 0.26 -0.14 12 1 0.00 -0.34 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 13 1 0.00 0.39 0.00 0.01 -0.40 0.00 -0.02 0.45 0.01 14 1 0.01 -0.56 0.00 -0.02 0.45 0.01 -0.01 0.40 0.01 15 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.459411323.103011339.96811 X 0.99998 -0.00413 -0.00572 Y 0.00385 0.99888 -0.04711 Z 0.00591 0.04709 0.99887 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76339 0.06546 0.06464 Rotational constants (GHZ): 15.90649 1.36402 1.34685 Zero-point vibrational energy 401695.9 (Joules/Mol) 96.00763 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.10 122.83 167.88 357.63 541.88 (Kelvin) 639.90 727.33 981.85 1071.76 1229.66 1405.08 1479.52 1511.00 1575.51 1600.20 1602.44 1669.45 1690.76 1694.19 1878.94 1982.25 2057.39 2076.90 2114.72 2116.99 2155.04 2322.09 2327.06 2370.26 2383.34 2669.85 2673.50 4601.40 4611.92 4644.51 4679.35 4751.92 4753.71 4770.49 4770.52 4870.77 4870.84 Zero-point correction= 0.152998 (Hartree/Particle) Thermal correction to Energy= 0.159971 Thermal correction to Enthalpy= 0.160915 Thermal correction to Gibbs Free Energy= 0.121627 Sum of electronic and zero-point Energies= -231.539537 Sum of electronic and thermal Energies= -231.532564 Sum of electronic and thermal Enthalpies= -231.531620 Sum of electronic and thermal Free Energies= -231.570908 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.381 82.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.606 17.420 16.759 Vibration 1 0.598 1.968 4.107 Vibration 2 0.601 1.959 3.763 Vibration 3 0.608 1.936 3.155 Vibration 4 0.662 1.765 1.741 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.372 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.113643D-55 -55.944459 -128.816878 Total V=0 0.268869D+15 14.429541 33.225247 Vib (Bot) 0.242177D-68 -68.615867 -157.993873 Vib (Bot) 1 0.287752D+01 0.459018 1.056929 Vib (Bot) 2 0.241016D+01 0.382046 0.879694 Vib (Bot) 3 0.175276D+01 0.243723 0.561193 Vib (Bot) 4 0.785716D+00 -0.104734 -0.241159 Vib (Bot) 5 0.481196D+00 -0.317678 -0.731481 Vib (Bot) 6 0.387211D+00 -0.412052 -0.948784 Vib (Bot) 7 0.323522D+00 -0.490097 -1.128489 Vib (V=0) 0.572972D+02 1.758133 4.048251 Vib (V=0) 1 0.342064D+01 0.534107 1.229827 Vib (V=0) 2 0.296148D+01 0.471509 1.085689 Vib (V=0) 3 0.232268D+01 0.365990 0.842723 Vib (V=0) 4 0.143132D+01 0.155736 0.358595 Vib (V=0) 5 0.119394D+01 0.076982 0.177257 Vib (V=0) 6 0.113240D+01 0.054001 0.124341 Vib (V=0) 7 0.109554D+01 0.039628 0.091246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160550D+06 5.205611 11.986362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431420 0.000197952 -0.000085273 2 6 -0.000436597 -0.000196618 0.000085607 3 6 0.000319216 0.000151498 -0.000113671 4 6 -0.000029085 -0.000026472 0.000033571 5 6 0.000045083 0.000026028 0.000009207 6 6 -0.000320978 -0.000150260 0.000108269 7 1 -0.000036379 -0.000044689 0.000039220 8 1 0.000036151 0.000030283 -0.000047189 9 1 -0.000016072 -0.000002581 0.000007385 10 1 -0.000002188 0.000007582 0.000003899 11 1 -0.000001910 -0.000008109 -0.000017312 12 1 0.000013560 0.000002292 -0.000016171 13 1 0.000015784 -0.000010519 -0.000008179 14 1 -0.000019996 0.000010353 -0.000006173 15 1 -0.000033345 -0.000031899 0.000049414 16 1 0.000035336 0.000045161 -0.000042604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436597 RMS 0.000126732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00076 0.00125 0.00451 0.01331 Eigenvalues --- 0.01579 0.01722 0.03495 0.03607 0.04133 Eigenvalues --- 0.05657 0.06003 0.07436 0.07458 0.07905 Eigenvalues --- 0.09025 0.09849 0.10809 0.11189 0.13840 Eigenvalues --- 0.16250 0.16816 0.18341 0.20646 0.21205 Eigenvalues --- 0.24764 0.26934 0.28982 0.35462 0.47923 Eigenvalues --- 0.56004 0.63169 0.64843 0.75756 0.81880 Eigenvalues --- 0.89524 0.90950 0.93943 1.05891 1.07870 Eigenvalues --- 1.70216 1.70234 Angle between quadratic step and forces= 79.04 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000001 -0.000017 0.000009 0.000008 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02800 0.00043 0.00000 0.00014 0.00013 -1.02787 Y1 0.32115 0.00020 0.00000 0.00014 0.00012 0.32127 Z1 -0.99606 -0.00009 0.00000 -0.00055 -0.00056 -0.99661 X2 1.02845 -0.00044 0.00000 -0.00059 -0.00058 1.02787 Y2 -0.32157 -0.00020 0.00000 0.00028 0.00030 -0.32127 Z2 0.99739 0.00009 0.00000 -0.00080 -0.00083 0.99656 X3 3.53360 0.00032 0.00000 0.00055 0.00053 3.53414 Y3 0.85749 0.00015 0.00000 0.00073 0.00079 0.85828 Z3 0.32109 -0.00011 0.00000 -0.00098 -0.00103 0.32006 X4 5.58605 -0.00003 0.00000 0.00054 0.00054 5.58660 Y4 -0.41304 -0.00003 0.00000 -0.00021 -0.00011 -0.41314 Z4 -0.27855 0.00003 0.00000 0.00130 0.00123 -0.27732 X5 -5.58675 0.00005 0.00000 0.00015 0.00014 -5.58661 Y5 0.41344 0.00003 0.00000 -0.00020 -0.00030 0.41314 Z5 0.27589 0.00001 0.00000 0.00131 0.00134 0.27724 X6 -3.53335 -0.00032 0.00000 -0.00080 -0.00079 -3.53414 Y6 -0.85747 -0.00015 0.00000 -0.00075 -0.00082 -0.85829 Z6 -0.31966 0.00011 0.00000 -0.00046 -0.00045 -0.32011 X7 -1.22612 -0.00004 0.00000 -0.00112 -0.00117 -1.22729 Y7 2.35669 -0.00004 0.00000 -0.00009 -0.00011 2.35658 Z7 -1.13755 0.00004 0.00000 0.00005 0.00004 -1.13750 X8 0.39671 0.00004 0.00000 0.00012 0.00013 0.39685 Y8 0.37110 0.00003 0.00000 0.00080 0.00081 0.37192 Z8 2.82222 -0.00005 0.00000 -0.00092 -0.00094 2.82127 X9 3.57174 -0.00002 0.00000 0.00024 0.00019 3.57193 Y9 2.89228 0.00000 0.00000 0.00069 0.00076 2.89304 Z9 0.31649 0.00001 0.00000 -0.00205 -0.00209 0.31440 X10 7.31762 0.00000 0.00000 0.00113 0.00112 7.31873 Y10 0.52089 0.00001 0.00000 -0.00107 -0.00094 0.51996 Z10 -0.77230 0.00000 0.00000 0.00172 0.00165 -0.77065 X11 -7.31837 0.00000 0.00000 -0.00040 -0.00038 -7.31875 Y11 -0.52019 -0.00001 0.00000 0.00036 0.00022 -0.51997 Z11 0.77003 -0.00002 0.00000 0.00049 0.00053 0.77056 X12 -3.57085 0.00001 0.00000 -0.00112 -0.00107 -3.57192 Y12 -2.89227 0.00000 0.00000 -0.00071 -0.00078 -2.89304 Z12 -0.31154 -0.00002 0.00000 -0.00291 -0.00290 -0.31444 X13 -5.62361 0.00002 0.00000 0.00155 0.00150 -5.62210 Y13 2.44390 -0.00001 0.00000 -0.00022 -0.00033 2.44357 Z13 0.28914 -0.00001 0.00000 0.00310 0.00313 0.29227 X14 5.62238 -0.00002 0.00000 -0.00033 -0.00029 5.62208 Y14 -2.44348 0.00001 0.00000 -0.00020 -0.00010 -2.44358 Z14 -0.29488 -0.00001 0.00000 0.00257 0.00251 -0.29237 X15 -0.39637 -0.00003 0.00000 -0.00045 -0.00047 -0.39684 Y15 -0.37184 -0.00003 0.00000 -0.00006 -0.00007 -0.37191 Z15 -2.82081 0.00005 0.00000 -0.00050 -0.00051 -2.82132 X16 1.22682 0.00004 0.00000 0.00041 0.00046 1.22728 Y16 -2.35711 0.00005 0.00000 0.00051 0.00053 -2.35657 Z16 1.13859 -0.00004 0.00000 -0.00111 -0.00113 1.13746 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.003134 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-6.076926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|ECM10|07-Dec-2012|0||# freq h f/3-21g geom=connectivity||anti hexadiene freq Ci||0,1|C,-0.543994,0.1 69943,-0.52709|C,0.544231,-0.170166,0.527797|C,1.869902,0.453766,0.169 911|C,2.956011,-0.218569,-0.147404|C,-2.956381,0.218783,0.145997|C,-1. 869766,-0.453754,-0.169158|H,-0.648833,1.247106,-0.601965|H,0.209932,0 .19638,1.493452|H,1.890082,1.53053,0.167481|H,3.872316,0.275645,-0.408 683|H,-3.872712,-0.275273,0.407481|H,-1.88961,-1.530521,-0.164859|H,-2 .975884,1.293255,0.153006|H,2.975233,-1.293035,-0.156044|H,-0.209751,- 0.196771,-1.492706|H,0.649206,-1.247328,0.602516||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6925347|RMSD=4.041e-009|RMSF=1.267e-004|ZeroPoi 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 01:11:12 2012.