Entering Link 1 = C:\G09W\l1.exe PID= 2880. 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-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\anti2321gfreq.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; --------------- anti2 frequency --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.77594 0.02022 -0.0132 C 0.77594 -0.02022 0.0132 H -1.09051 1.05913 -0.02749 H -1.16375 -0.42954 0.89454 H 1.09051 -1.05913 0.02749 H 1.16375 0.42954 -0.89454 C -1.32384 -0.70083 -1.22019 C -2.0469 -1.79963 -1.17485 H -1.07226 -0.26715 -2.17329 H -2.40155 -2.28175 -2.06587 H -2.31781 -2.26163 -0.24317 C 1.32384 0.70083 1.22019 C 2.0469 1.79963 1.17485 H 1.07226 0.26715 2.17329 H 2.40155 2.28175 2.06587 H 2.31781 2.26163 0.24317 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 -0.775935 0.020221 -0.013200 2 6 0 0.775935 -0.020221 0.013200 3 1 0 -1.090505 1.059126 -0.027485 4 1 0 -1.163752 -0.429537 0.894544 5 1 0 1.090505 -1.059126 0.027485 6 1 0 1.163752 0.429537 -0.894544 7 6 0 -1.323840 -0.700828 -1.220189 8 6 0 -2.046897 -1.799630 -1.174847 9 1 0 -1.072259 -0.267147 -2.173290 10 1 0 -2.401546 -2.281750 -2.065869 11 1 0 -2.317813 -2.261634 -0.243169 12 6 0 1.323840 0.700828 1.220189 13 6 0 2.046897 1.799630 1.174847 14 1 0 1.072259 0.267147 2.173290 15 1 0 2.401546 2.281750 2.065869 16 1 0 2.317813 2.261634 0.243169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552621 0.000000 3 H 1.085579 2.156442 0.000000 4 H 1.084750 2.169491 1.752604 0.000000 5 H 2.156442 1.085579 3.040858 2.495966 0.000000 6 H 2.169491 1.084750 2.495966 3.058777 1.752604 7 C 1.508951 2.528543 2.138791 2.138065 2.741191 8 C 2.505320 3.542052 3.225463 2.634289 3.440529 9 H 2.199176 2.873592 2.522660 3.073491 3.185622 10 H 3.486421 4.419664 4.127383 3.704979 4.251042 11 H 2.763537 3.828960 3.546865 2.445982 3.624350 12 C 2.528543 1.508951 2.741191 2.751706 2.138791 13 C 3.542052 2.505320 3.440529 3.918676 3.225463 14 H 2.873592 2.199176 3.185622 2.668390 2.522660 15 H 4.419664 3.486421 4.251042 4.629733 4.127383 16 H 3.828960 2.763537 3.624350 4.448369 3.546865 6 7 8 9 10 6 H 0.000000 7 C 2.751706 0.000000 8 C 3.918676 1.316143 0.000000 9 H 2.668390 1.076928 2.072513 0.000000 10 H 4.629733 2.091875 1.073376 2.416023 0.000000 11 H 4.448369 2.092526 1.074647 3.042162 1.824733 12 C 2.138065 3.863974 4.832221 4.265439 5.794174 13 C 2.634289 4.832221 5.935898 5.021028 6.851901 14 H 3.073491 4.265439 5.021028 4.876186 6.044391 15 H 3.704979 5.794174 6.851901 6.044391 7.808104 16 H 2.445982 4.917238 6.128240 4.870995 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917238 0.000000 13 C 6.128240 1.316143 0.000000 14 H 4.870995 1.076928 2.072513 0.000000 15 H 6.945959 2.091875 1.073376 2.416023 0.000000 16 H 6.495037 2.092526 1.074647 3.042162 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775935 0.020221 -0.013200 2 6 0 0.775935 -0.020221 0.013200 3 1 0 -1.090505 1.059126 -0.027485 4 1 0 -1.163752 -0.429537 0.894544 5 1 0 1.090505 -1.059126 0.027485 6 1 0 1.163752 0.429537 -0.894544 7 6 0 -1.323840 -0.700828 -1.220189 8 6 0 -2.046897 -1.799630 -1.174847 9 1 0 -1.072259 -0.267147 -2.173290 10 1 0 -2.401546 -2.281750 -2.065869 11 1 0 -2.317813 -2.261634 -0.243169 12 6 0 1.323840 0.700828 1.220189 13 6 0 2.046897 1.799630 1.174847 14 1 0 1.072259 0.267147 2.173290 15 1 0 2.401546 2.281750 2.065869 16 1 0 2.317813 2.261634 0.243169 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050988 1.3639230 1.3466984 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0979248289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.692535199 A.U. after 11 cycles Convg = 0.4052D-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=4652591. 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= 1.88D+01 2.39D+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= 5.57D-01 1.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-02 9.28D-02. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-03 7.96D-03. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-05 1.06D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-07 9.69D-05. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D-09 1.51D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-11 1.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D-13 1.25D-07. Inverted reduced A of dimension 27 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.47D-02 5.00D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.77D-03 1.25D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.58D-05 3.36D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.65D-07 1.72D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.77D-09 1.30D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.25D-11 1.69D-06. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.08D-13 1.31D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 7.08D-09. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56624 -0.56537 -0.52801 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34209 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43796 0.51319 0.53016 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85536 0.90357 0.92877 Alpha virt. eigenvalues -- 0.94066 0.98691 0.99996 1.01567 1.01845 Alpha virt. eigenvalues -- 1.09455 1.10515 1.11892 1.12370 1.12458 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27300 1.30309 1.33138 Alpha virt. eigenvalues -- 1.36148 1.36847 1.39496 1.39597 1.42239 Alpha virt. eigenvalues -- 1.43030 1.46179 1.62119 1.66278 1.72144 Alpha virt. eigenvalues -- 1.76267 1.81094 1.98569 2.16369 2.22790 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463010 0.234504 0.382665 0.391657 -0.049137 -0.043516 2 C 0.234504 5.463010 -0.049137 -0.043516 0.382665 0.391657 3 H 0.382665 -0.049137 0.500983 -0.022581 0.003369 -0.001047 4 H 0.391657 -0.043516 -0.022581 0.499282 -0.001047 0.002815 5 H -0.049137 0.382665 0.003369 -0.001047 0.500983 -0.022581 6 H -0.043516 0.391657 -0.001047 0.002815 -0.022581 0.499282 7 C 0.273871 -0.082192 -0.045502 -0.049629 0.000958 -0.000108 8 C -0.080080 0.000764 0.000950 0.001783 0.000918 0.000182 9 H -0.040142 -0.000135 -0.000554 0.002211 0.000209 0.001404 10 H 0.002627 -0.000070 -0.000059 0.000055 -0.000010 0.000000 11 H -0.001949 0.000056 0.000057 0.002263 0.000062 0.000003 12 C -0.082192 0.273871 0.000958 -0.000108 -0.045502 -0.049629 13 C 0.000764 -0.080080 0.000918 0.000182 0.000950 0.001783 14 H -0.000135 -0.040142 0.000209 0.001404 -0.000554 0.002211 15 H -0.000070 0.002627 -0.000010 0.000000 -0.000059 0.000055 16 H 0.000056 -0.001949 0.000062 0.000003 0.000057 0.002263 7 8 9 10 11 12 1 C 0.273871 -0.080080 -0.040142 0.002627 -0.001949 -0.082192 2 C -0.082192 0.000764 -0.000135 -0.000070 0.000056 0.273871 3 H -0.045502 0.000950 -0.000554 -0.000059 0.000057 0.000958 4 H -0.049629 0.001783 0.002211 0.000055 0.002263 -0.000108 5 H 0.000958 0.000918 0.000209 -0.000010 0.000062 -0.045502 6 H -0.000108 0.000182 0.001404 0.000000 0.000003 -0.049629 7 C 5.268828 0.544555 0.398241 -0.051146 -0.054806 0.004461 8 C 0.544555 5.195575 -0.040999 0.396016 0.399800 -0.000055 9 H 0.398241 -0.040999 0.459324 -0.002116 0.002310 -0.000033 10 H -0.051146 0.396016 -0.002116 0.466143 -0.021664 0.000001 11 H -0.054806 0.399800 0.002310 -0.021664 0.469528 -0.000001 12 C 0.004461 -0.000055 -0.000033 0.000001 -0.000001 5.268828 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544555 14 H -0.000033 0.000002 0.000000 0.000000 0.000000 0.398241 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054806 13 14 15 16 1 C 0.000764 -0.000135 -0.000070 0.000056 2 C -0.080080 -0.040142 0.002627 -0.001949 3 H 0.000918 0.000209 -0.000010 0.000062 4 H 0.000182 0.001404 0.000000 0.000003 5 H 0.000950 -0.000554 -0.000059 0.000057 6 H 0.001783 0.002211 0.000055 0.002263 7 C -0.000055 -0.000033 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544555 0.398241 -0.051146 -0.054806 13 C 5.195575 -0.040999 0.396016 0.399800 14 H -0.040999 0.459324 -0.002116 0.002310 15 H 0.396016 -0.002116 0.466143 -0.021664 16 H 0.399800 0.002310 -0.021664 0.469528 Mulliken atomic charges: 1 1 C -0.451933 2 C -0.451933 3 H 0.228720 4 H 0.215225 5 H 0.228720 6 H 0.215225 7 C -0.207444 8 C -0.419410 9 H 0.220278 10 H 0.210223 11 H 0.204341 12 C -0.207444 13 C -0.419410 14 H 0.220278 15 H 0.210223 16 H 0.204341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007988 2 C -0.007988 7 C 0.012835 8 C -0.004847 12 C 0.012835 13 C -0.004847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081292 2 C 0.081292 3 H -0.018760 4 H -0.020738 5 H -0.018760 6 H -0.020738 7 C 0.024147 8 C -0.143431 9 H 0.011272 10 H 0.029274 11 H 0.036945 12 C 0.024147 13 C -0.143431 14 H 0.011272 15 H 0.029274 16 H 0.036945 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041793 2 C 0.041793 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.035419 8 C -0.077212 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035419 13 C -0.077212 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7329 YY= -38.6885 ZZ= -36.7650 XY= 2.0719 XZ= -0.4122 YZ= -0.8263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6708 YY= 0.3736 ZZ= 2.2971 XY= 2.0719 XZ= -0.4122 YZ= -0.8263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.1658 YYYY= -377.2283 ZZZZ= -281.3694 XXXY= -180.9767 XXXZ= -171.3005 YYYX= -173.4976 YYYZ= -118.2990 ZZZX= -144.3651 ZZZY= -110.0695 XXYY= -137.0689 XXZZ= -143.5330 YYZZ= -107.5629 XXYZ= -31.7889 YYXZ= -43.5273 ZZXY= -51.2433 N-N= 2.130979248289D+02 E-N=-9.643710047905D+02 KE= 2.312831452537D+02 Symmetry AG KE= 1.171604834306D+02 Symmetry AU KE= 1.141226618231D+02 Exact polarizability: 52.939 28.685 67.271 6.352 5.162 53.127 Approx polarizability: 40.213 19.869 56.329 0.737 -0.558 45.014 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4353 -2.0270 -0.0015 -0.0014 -0.0014 2.0047 Low frequencies --- 71.1769 85.7840 116.0337 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 AU AU AG Frequencies -- 71.1769 85.7840 116.0336 Red. masses -- 2.6539 2.7320 2.4543 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3539 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 0.00 -0.13 0.15 0.00 0.14 -0.03 2 6 0.11 -0.05 -0.03 0.00 -0.13 0.15 0.00 -0.14 0.03 3 1 0.13 -0.05 -0.05 0.00 -0.12 0.28 0.19 0.20 -0.13 4 1 0.11 -0.03 -0.02 -0.02 -0.25 0.08 -0.11 0.29 -0.01 5 1 0.13 -0.05 -0.05 0.00 -0.12 0.28 -0.19 -0.20 0.13 6 1 0.11 -0.03 -0.02 -0.02 -0.25 0.08 0.11 -0.29 0.01 7 6 0.08 -0.06 -0.01 0.02 0.06 0.03 -0.05 0.12 0.00 8 6 -0.18 0.11 0.04 -0.01 0.07 -0.17 0.15 -0.01 0.06 9 1 0.26 -0.21 -0.03 0.06 0.21 0.11 -0.23 0.19 -0.01 10 1 -0.22 0.11 0.05 0.01 0.23 -0.27 0.14 -0.05 0.09 11 1 -0.37 0.26 0.06 -0.06 -0.08 -0.26 0.34 -0.07 0.08 12 6 0.08 -0.06 -0.01 0.02 0.06 0.03 0.05 -0.12 0.00 13 6 -0.18 0.11 0.04 -0.01 0.07 -0.17 -0.15 0.01 -0.06 14 1 0.26 -0.21 -0.03 0.06 0.21 0.11 0.23 -0.19 0.01 15 1 -0.22 0.11 0.05 0.01 0.23 -0.27 -0.14 0.05 -0.09 16 1 -0.37 0.26 0.06 -0.06 -0.08 -0.26 -0.34 0.07 -0.08 4 5 6 AU AG AG Frequencies -- 248.9100 376.4797 444.6405 Red. masses -- 1.7818 2.5307 1.9623 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4339 0.0000 0.0000 Raman Activ -- 0.0000 11.2634 6.8838 Depolar (P) -- 0.0000 0.4791 0.5547 Depolar (U) -- 0.0000 0.6478 0.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 -0.04 0.02 0.00 0.10 -0.01 0.08 0.07 2 6 0.12 -0.07 -0.04 -0.02 0.00 -0.10 0.01 -0.08 -0.07 3 1 0.15 -0.06 0.07 -0.01 -0.01 0.24 0.11 0.11 -0.12 4 1 0.17 -0.11 -0.04 0.12 -0.14 0.07 0.00 0.28 0.18 5 1 0.15 -0.06 0.07 0.01 0.01 -0.24 -0.11 -0.11 0.12 6 1 0.17 -0.11 -0.04 -0.12 0.14 -0.07 0.00 -0.28 -0.18 7 6 -0.09 0.06 -0.02 0.15 0.06 0.07 -0.02 -0.03 0.15 8 6 -0.02 0.01 0.05 0.10 0.11 0.08 -0.02 -0.05 -0.08 9 1 -0.39 0.21 -0.02 0.39 -0.05 0.09 0.13 -0.05 0.17 10 1 -0.26 0.11 0.09 0.26 -0.02 0.08 0.23 0.06 -0.24 11 1 0.29 -0.13 0.07 -0.10 0.27 0.10 -0.26 -0.16 -0.21 12 6 -0.09 0.06 -0.02 -0.15 -0.06 -0.07 0.02 0.03 -0.15 13 6 -0.02 0.01 0.05 -0.10 -0.11 -0.08 0.02 0.05 0.08 14 1 -0.39 0.21 -0.02 -0.39 0.05 -0.09 -0.13 0.05 -0.17 15 1 -0.26 0.11 0.09 -0.26 0.02 -0.08 -0.23 -0.06 0.24 16 1 0.29 -0.13 0.07 0.10 -0.27 -0.10 0.26 0.16 0.21 7 8 9 AU AG AU Frequencies -- 505.4935 682.3284 744.8004 Red. masses -- 1.9492 1.5748 1.4538 Frc consts -- 0.2935 0.4320 0.4751 IR Inten -- 2.7373 0.0000 32.9085 Raman Activ -- 0.0000 23.8546 0.0000 Depolar (P) -- 0.0000 0.5541 0.0000 Depolar (U) -- 0.0000 0.7131 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.01 -0.06 0.02 0.01 -0.06 0.00 0.02 2 6 0.08 0.09 -0.01 0.06 -0.02 -0.01 -0.06 0.00 0.02 3 1 0.15 0.10 -0.23 -0.03 0.03 0.21 -0.10 -0.01 -0.19 4 1 0.09 0.33 0.12 -0.01 -0.13 -0.04 -0.20 0.11 0.01 5 1 0.15 0.10 -0.23 0.03 -0.03 -0.21 -0.10 -0.01 -0.19 6 1 0.09 0.33 0.12 0.01 0.13 0.04 -0.20 0.11 0.01 7 6 -0.03 -0.05 0.12 -0.12 0.05 -0.06 0.11 -0.06 -0.02 8 6 -0.05 -0.06 -0.07 -0.01 -0.04 -0.01 0.00 0.02 0.00 9 1 -0.11 0.01 0.12 0.13 -0.15 -0.08 -0.12 0.13 0.01 10 1 -0.01 0.17 -0.22 0.36 -0.37 0.02 -0.43 0.26 0.05 11 1 -0.10 -0.30 -0.21 -0.24 0.19 0.04 0.29 -0.11 0.02 12 6 -0.03 -0.05 0.12 0.12 -0.05 0.06 0.11 -0.06 -0.02 13 6 -0.05 -0.06 -0.07 0.01 0.04 0.01 0.00 0.02 0.00 14 1 -0.11 0.01 0.12 -0.13 0.15 0.08 -0.12 0.13 0.01 15 1 -0.01 0.17 -0.22 -0.36 0.37 -0.02 -0.43 0.26 0.05 16 1 -0.10 -0.30 -0.21 0.24 -0.19 -0.04 0.29 -0.11 0.02 10 11 12 AU AU AG Frequencies -- 854.5584 975.3345 1027.8454 Red. masses -- 1.2448 2.9025 1.7817 Frc consts -- 0.5356 1.6268 1.1090 IR Inten -- 5.0281 0.3718 0.0000 Raman Activ -- 0.0000 0.0000 9.6201 Depolar (P) -- 0.0000 0.0000 0.2242 Depolar (U) -- 0.0000 0.0000 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.02 0.08 0.10 0.18 -0.04 0.05 0.14 2 6 -0.01 -0.09 0.02 0.08 0.10 0.18 0.04 -0.05 -0.14 3 1 0.38 0.03 -0.31 0.15 0.13 0.17 0.05 0.07 0.01 4 1 -0.33 0.31 0.07 -0.02 0.13 0.16 0.02 0.18 0.23 5 1 0.38 0.03 -0.31 0.15 0.13 0.17 -0.05 -0.07 -0.01 6 1 -0.33 0.31 0.07 -0.02 0.13 0.16 -0.02 -0.18 -0.23 7 6 -0.03 0.03 0.00 -0.02 -0.03 -0.15 0.02 -0.03 -0.07 8 6 0.02 0.02 0.00 -0.05 -0.08 -0.07 -0.01 -0.03 -0.07 9 1 0.06 0.05 0.03 0.01 0.02 -0.12 0.12 0.14 0.04 10 1 0.09 -0.10 0.04 -0.26 -0.37 0.16 -0.36 -0.23 0.18 11 1 0.02 0.10 0.04 0.14 0.17 0.12 0.21 0.23 0.14 12 6 -0.03 0.03 0.00 -0.02 -0.03 -0.15 -0.02 0.03 0.07 13 6 0.02 0.02 0.00 -0.05 -0.08 -0.07 0.01 0.03 0.07 14 1 0.06 0.05 0.03 0.01 0.02 -0.12 -0.12 -0.14 -0.04 15 1 0.09 -0.10 0.04 -0.26 -0.37 0.16 0.36 0.23 -0.18 16 1 0.02 0.10 0.04 0.14 0.17 0.12 -0.21 -0.23 -0.14 13 14 15 AG AG AU Frequencies -- 1050.6845 1095.2432 1112.1232 Red. masses -- 2.8228 1.6705 1.2406 Frc consts -- 1.8360 1.1806 0.9041 IR Inten -- 0.0000 0.0000 152.9964 Raman Activ -- 14.2164 9.5634 0.0000 Depolar (P) -- 0.5898 0.2239 0.0000 Depolar (U) -- 0.7419 0.3659 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.10 0.03 -0.11 0.11 0.01 0.00 0.00 0.00 2 6 -0.25 -0.10 -0.03 0.11 -0.11 -0.01 0.00 0.00 0.00 3 1 0.28 0.11 0.35 -0.12 0.11 0.32 0.01 0.00 -0.01 4 1 0.33 -0.12 -0.04 -0.07 -0.20 -0.13 0.01 0.01 0.01 5 1 -0.28 -0.11 -0.35 0.12 -0.11 -0.32 0.01 0.00 -0.01 6 1 -0.33 0.12 0.04 0.07 0.20 0.13 0.01 0.01 0.01 7 6 0.00 -0.02 -0.06 0.03 -0.02 -0.01 -0.01 0.01 0.00 8 6 -0.03 -0.05 -0.01 0.04 -0.04 0.03 0.09 -0.06 -0.01 9 1 -0.06 -0.18 -0.15 -0.06 -0.14 -0.09 -0.18 0.13 0.01 10 1 -0.05 -0.02 -0.03 -0.29 0.34 -0.05 -0.28 0.17 0.02 11 1 -0.07 -0.09 -0.04 -0.19 -0.08 -0.06 -0.47 0.33 0.02 12 6 0.00 0.02 0.06 -0.03 0.02 0.01 -0.01 0.01 0.00 13 6 0.03 0.05 0.01 -0.04 0.04 -0.03 0.09 -0.06 -0.01 14 1 0.06 0.18 0.15 0.06 0.14 0.09 -0.18 0.13 0.01 15 1 0.05 0.02 0.03 0.29 -0.34 0.05 -0.28 0.17 0.02 16 1 0.07 0.09 0.04 0.19 0.08 0.06 -0.47 0.33 0.02 16 17 18 AG AU AG Frequencies -- 1113.7022 1160.2362 1175.0351 Red. masses -- 1.2597 1.1755 1.3871 Frc consts -- 0.9205 0.9323 1.1284 IR Inten -- 0.0000 1.9221 0.0000 Raman Activ -- 4.6470 0.0000 18.2047 Depolar (P) -- 0.5570 0.0000 0.6281 Depolar (U) -- 0.7155 0.0000 0.7716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.00 0.01 0.01 -0.03 0.04 0.01 2 6 0.03 -0.04 -0.01 0.00 0.01 0.01 0.03 -0.04 -0.01 3 1 -0.05 0.04 0.11 0.15 0.06 0.13 -0.04 0.04 0.07 4 1 -0.04 -0.06 -0.04 -0.15 -0.03 -0.07 0.02 -0.05 -0.01 5 1 0.05 -0.04 -0.11 0.15 0.06 0.13 0.04 -0.04 -0.07 6 1 0.04 0.06 0.04 -0.15 -0.03 -0.07 -0.02 0.05 0.01 7 6 0.02 -0.01 -0.01 -0.05 0.04 -0.03 0.09 -0.06 -0.01 8 6 -0.08 0.05 0.01 0.04 -0.02 0.03 -0.05 0.03 0.00 9 1 0.20 -0.19 -0.04 0.28 -0.38 -0.13 -0.50 0.29 -0.01 10 1 0.18 -0.08 -0.02 -0.20 0.31 -0.06 0.30 -0.19 -0.02 11 1 0.47 -0.36 -0.04 -0.01 -0.20 -0.07 -0.09 0.03 -0.01 12 6 -0.02 0.01 0.01 -0.05 0.04 -0.03 -0.09 0.06 0.01 13 6 0.08 -0.05 -0.01 0.04 -0.02 0.03 0.05 -0.03 0.00 14 1 -0.20 0.19 0.04 0.28 -0.38 -0.13 0.50 -0.29 0.01 15 1 -0.18 0.08 0.02 -0.20 0.31 -0.06 -0.30 0.19 0.02 16 1 -0.47 0.36 0.04 -0.01 -0.20 -0.07 0.09 -0.03 0.01 19 20 21 AU AG AU Frequencies -- 1177.2306 1305.5251 1377.4641 Red. masses -- 1.2543 1.9286 1.3244 Frc consts -- 1.0242 1.9367 1.4805 IR Inten -- 9.6544 0.0000 1.7963 Raman Activ -- 0.0000 4.8480 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.07 0.12 -0.02 0.03 -0.06 2 6 -0.01 -0.02 -0.04 0.01 0.07 -0.12 -0.02 0.03 -0.06 3 1 -0.13 -0.05 -0.09 0.14 -0.02 -0.15 0.36 0.15 0.31 4 1 0.23 0.05 0.10 -0.10 0.23 0.23 -0.24 -0.19 -0.27 5 1 -0.13 -0.05 -0.09 -0.14 0.02 0.15 0.36 0.15 0.31 6 1 0.23 0.05 0.10 0.10 -0.23 -0.23 -0.24 -0.19 -0.27 7 6 -0.05 0.02 0.06 0.00 0.00 -0.13 0.03 -0.01 0.08 8 6 0.02 -0.02 -0.05 0.02 0.02 0.08 -0.02 -0.02 -0.04 9 1 0.42 0.01 0.17 -0.13 -0.18 -0.24 -0.01 0.07 0.11 10 1 -0.29 -0.08 0.11 0.18 0.26 -0.12 -0.12 -0.15 0.07 11 1 0.21 0.16 0.10 -0.15 -0.21 -0.10 0.07 0.07 0.04 12 6 -0.05 0.02 0.06 0.00 0.00 0.13 0.03 -0.01 0.08 13 6 0.02 -0.02 -0.05 -0.02 -0.02 -0.08 -0.02 -0.02 -0.04 14 1 0.42 0.01 0.17 0.13 0.18 0.24 -0.01 0.07 0.11 15 1 -0.29 -0.08 0.11 -0.18 -0.26 0.12 -0.12 -0.15 0.07 16 1 0.21 0.16 0.10 0.15 0.21 0.10 0.07 0.07 0.04 22 23 24 AU AG AU Frequencies -- 1429.8244 1443.5638 1469.6137 Red. masses -- 1.2820 1.1098 1.2536 Frc consts -- 1.5442 1.3625 1.5952 IR Inten -- 0.3800 0.0000 1.1976 Raman Activ -- 0.0000 75.1788 0.0000 Depolar (P) -- 0.0000 0.5867 0.0000 Depolar (U) -- 0.0000 0.7395 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.02 0.00 0.04 -0.01 -0.03 -0.01 0.00 2 6 0.09 0.01 0.02 0.00 -0.04 0.01 -0.03 -0.01 0.00 3 1 -0.37 -0.13 -0.20 -0.43 -0.09 -0.16 0.08 0.02 0.05 4 1 -0.41 -0.12 -0.25 0.37 0.07 0.16 0.13 0.06 0.11 5 1 -0.37 -0.13 -0.20 0.43 0.09 0.16 0.08 0.02 0.05 6 1 -0.41 -0.12 -0.25 -0.37 -0.07 -0.16 0.13 0.06 0.11 7 6 -0.02 0.02 0.05 -0.02 -0.01 0.00 -0.01 -0.03 0.05 8 6 0.00 0.00 -0.03 0.02 0.03 -0.02 0.03 0.05 -0.05 9 1 -0.06 -0.14 -0.04 -0.12 -0.22 -0.12 -0.31 -0.45 -0.21 10 1 -0.03 -0.10 0.04 0.04 0.06 -0.03 0.01 0.03 -0.02 11 1 0.02 0.08 0.02 0.08 0.13 0.04 0.18 0.25 0.08 12 6 -0.02 0.02 0.05 0.02 0.01 0.00 -0.01 -0.03 0.05 13 6 0.00 0.00 -0.03 -0.02 -0.03 0.02 0.03 0.05 -0.05 14 1 -0.06 -0.14 -0.04 0.12 0.22 0.12 -0.31 -0.45 -0.21 15 1 -0.03 -0.10 0.04 -0.04 -0.06 0.03 0.01 0.03 -0.02 16 1 0.02 0.08 0.02 -0.08 -0.13 -0.04 0.18 0.25 0.08 25 26 27 AG AG AG Frequencies -- 1471.2236 1497.7940 1613.7858 Red. masses -- 1.2663 1.3065 1.1760 Frc consts -- 1.6149 1.7269 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2696 9.8702 42.4206 Depolar (P) -- 0.2644 0.5652 0.4637 Depolar (U) -- 0.4182 0.7222 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.08 -0.03 -0.07 0.02 0.01 0.00 2 6 -0.01 -0.03 0.02 0.08 0.03 0.07 -0.02 -0.01 0.00 3 1 -0.25 -0.04 -0.08 0.40 0.11 0.16 -0.02 0.00 0.16 4 1 0.20 0.02 0.06 0.48 0.07 0.22 -0.13 0.07 -0.02 5 1 0.25 0.04 0.08 -0.40 -0.11 -0.16 0.02 0.00 -0.16 6 1 -0.20 -0.02 -0.06 -0.48 -0.07 -0.22 0.13 -0.07 0.02 7 6 0.00 0.02 -0.07 0.01 -0.02 -0.01 -0.04 -0.07 -0.02 8 6 -0.02 -0.04 0.06 0.00 0.01 0.01 -0.01 -0.01 0.01 9 1 0.30 0.41 0.18 0.02 0.02 0.02 0.09 0.14 0.11 10 1 0.02 0.04 -0.01 0.02 0.07 -0.03 0.22 0.34 -0.26 11 1 -0.15 -0.22 -0.07 0.04 0.01 0.02 0.20 0.30 0.21 12 6 0.00 -0.02 0.07 -0.01 0.02 0.01 0.04 0.07 0.02 13 6 0.02 0.04 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.01 14 1 -0.30 -0.41 -0.18 -0.02 -0.02 -0.02 -0.09 -0.14 -0.11 15 1 -0.02 -0.04 0.01 -0.02 -0.07 0.03 -0.22 -0.34 0.26 16 1 0.15 0.22 0.07 -0.04 -0.01 -0.02 -0.20 -0.30 -0.21 28 29 30 AU AG AU Frequencies -- 1617.2187 1647.1003 1656.2538 Red. masses -- 1.1808 1.0888 1.0988 Frc consts -- 1.8195 1.7403 1.7760 IR Inten -- 2.7031 0.0000 12.6763 Raman Activ -- 0.0000 22.3788 0.0000 Depolar (P) -- 0.0000 0.7449 0.0000 Depolar (U) -- 0.0000 0.8538 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 0.03 0.05 0.03 -0.03 -0.05 2 6 -0.02 -0.01 0.00 0.02 -0.03 -0.05 0.03 -0.03 -0.05 3 1 0.03 0.00 -0.11 0.20 0.07 -0.44 -0.21 -0.08 0.44 4 1 0.11 -0.03 0.04 0.14 -0.44 -0.14 -0.17 0.44 0.12 5 1 0.03 0.00 -0.11 -0.20 -0.07 0.44 -0.21 -0.08 0.44 6 1 0.11 -0.03 0.04 -0.14 0.44 0.14 -0.17 0.44 0.12 7 6 0.04 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 8 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 -0.15 -0.12 0.03 0.02 0.02 -0.02 0.00 -0.01 10 1 -0.22 -0.35 0.26 0.05 0.08 -0.06 -0.03 -0.06 0.04 11 1 -0.21 -0.30 -0.22 0.05 0.07 0.05 -0.04 -0.05 -0.04 12 6 0.04 0.06 0.02 0.01 0.01 0.00 0.01 0.01 0.00 13 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.15 -0.12 -0.03 -0.02 -0.02 -0.02 0.00 -0.01 15 1 -0.22 -0.35 0.26 -0.05 -0.08 0.06 -0.03 -0.06 0.04 16 1 -0.21 -0.30 -0.22 -0.05 -0.07 -0.05 -0.04 -0.05 -0.04 31 32 33 AG AU AG Frequencies -- 1855.5881 1858.1016 3198.7148 Red. masses -- 4.0010 4.0483 1.0574 Frc consts -- 8.1167 8.2350 6.3746 IR Inten -- 0.0000 16.8558 0.0000 Raman Activ -- 55.8846 0.0000 142.1611 Depolar (P) -- 0.1643 0.0000 0.1451 Depolar (U) -- 0.2822 0.0000 0.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.02 -0.03 -0.01 0.02 -0.03 -0.03 2 6 -0.02 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 0.03 0.03 3 1 0.07 0.04 0.09 -0.04 -0.04 -0.07 -0.16 0.55 -0.02 4 1 -0.06 -0.06 -0.06 0.08 0.06 0.08 -0.14 -0.19 0.35 5 1 -0.07 -0.04 -0.09 -0.04 -0.04 -0.07 0.16 -0.55 0.02 6 1 0.06 0.06 0.06 0.08 0.06 0.08 0.14 0.19 -0.35 7 6 -0.15 -0.22 -0.03 0.15 0.23 0.03 0.00 0.00 0.00 8 6 0.14 0.21 0.00 -0.14 -0.21 0.00 0.00 0.00 0.00 9 1 0.09 0.13 0.24 -0.10 -0.14 -0.24 0.00 -0.01 0.01 10 1 -0.08 -0.13 0.31 0.07 0.12 -0.30 0.00 0.00 0.00 11 1 -0.13 -0.17 -0.31 0.13 0.17 0.31 0.00 0.00 -0.01 12 6 0.15 0.22 0.03 0.15 0.23 0.03 0.00 0.00 0.00 13 6 -0.14 -0.21 0.00 -0.14 -0.21 0.00 0.00 0.00 0.00 14 1 -0.09 -0.13 -0.24 -0.10 -0.14 -0.24 0.00 0.01 -0.01 15 1 0.08 0.13 -0.31 0.07 0.12 -0.30 0.00 0.00 0.00 16 1 0.13 0.17 0.31 0.13 0.17 0.31 0.00 0.00 0.01 34 35 36 AU AG AU Frequencies -- 3206.0470 3228.9406 3253.1552 Red. masses -- 1.0580 1.1025 1.1048 Frc consts -- 6.4073 6.7728 6.8885 IR Inten -- 48.2393 0.0000 24.0625 Raman Activ -- 0.0000 110.9589 0.0000 Depolar (P) -- 0.0000 0.7437 0.0000 Depolar (U) -- 0.0000 0.8530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 0.05 -0.04 0.00 0.05 -0.04 2 6 0.03 -0.03 -0.03 -0.01 -0.05 0.04 0.00 0.05 -0.04 3 1 -0.15 0.51 -0.02 0.12 -0.39 0.00 0.13 -0.43 0.00 4 1 -0.16 -0.20 0.38 -0.20 -0.23 0.48 -0.19 -0.22 0.44 5 1 -0.15 0.51 -0.02 -0.12 0.39 0.00 0.13 -0.43 0.00 6 1 -0.16 -0.20 0.38 0.20 0.23 -0.48 -0.19 -0.22 0.44 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.02 0.03 -0.06 0.04 0.06 -0.13 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.02 11 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -0.02 -0.03 0.06 0.04 0.06 -0.13 15 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 16 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 37 38 39 AG AU AU Frequencies -- 3302.9646 3304.2082 3315.9009 Red. masses -- 1.0705 1.0694 1.0847 Frc consts -- 6.8811 6.8790 7.0270 IR Inten -- 0.0000 41.4356 12.2205 Raman Activ -- 48.9512 0.0000 0.0000 Depolar (P) -- 0.6385 0.0000 0.0000 Depolar (U) -- 0.7794 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 3 1 0.01 -0.04 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 4 1 -0.01 -0.02 0.04 0.04 0.04 -0.09 -0.02 -0.02 0.04 5 1 -0.01 0.04 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 6 1 0.01 0.02 -0.04 0.04 0.04 -0.09 -0.02 -0.02 0.04 7 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.03 8 6 0.02 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.01 9 1 -0.13 -0.22 0.47 0.12 0.20 -0.45 -0.11 -0.18 0.40 10 1 -0.11 -0.15 -0.29 0.12 0.16 0.30 0.09 0.12 0.22 11 1 -0.07 -0.12 0.25 0.08 0.13 -0.27 0.12 0.20 -0.41 12 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.03 13 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.01 14 1 0.13 0.22 -0.47 0.12 0.20 -0.45 -0.11 -0.18 0.40 15 1 0.11 0.15 0.29 0.12 0.16 0.30 0.09 0.12 0.22 16 1 0.07 0.12 -0.25 0.08 0.13 -0.27 0.12 0.20 -0.41 40 41 42 AG AG AU Frequencies -- 3315.9085 3385.4581 3385.5086 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0188 7.5220 7.5222 IR Inten -- 0.0000 0.0000 45.2885 Raman Activ -- 253.5008 153.5982 0.0000 Depolar (P) -- 0.1524 0.5934 0.0000 Depolar (U) -- 0.2645 0.7448 0.0000 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 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.02 5 1 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 7 6 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 6 0.02 0.03 -0.01 -0.01 -0.01 -0.07 0.01 0.01 0.07 9 1 0.10 0.17 -0.38 -0.03 -0.05 0.10 0.03 0.05 -0.11 10 1 -0.09 -0.12 -0.24 0.18 0.25 0.45 -0.18 -0.25 -0.45 11 1 -0.12 -0.20 0.42 -0.11 -0.19 0.37 0.11 0.19 -0.37 12 6 0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 13 6 -0.02 -0.03 0.01 0.01 0.01 0.07 0.01 0.01 0.07 14 1 -0.10 -0.17 0.38 0.03 0.05 -0.10 0.03 0.05 -0.11 15 1 0.09 0.12 0.24 -0.18 -0.25 -0.45 -0.18 -0.25 -0.45 16 1 0.12 0.20 -0.42 0.11 0.19 -0.37 0.11 0.19 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.469351323.198721340.12280 X 0.71014 -0.21558 -0.67024 Y 0.53582 -0.45205 0.71312 Z 0.45672 0.86555 0.20551 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76332 0.06546 0.06463 Rotational constants (GHZ): 15.90510 1.36392 1.34670 Zero-point vibrational energy 401691.1 (Joules/Mol) 96.00647 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.41 123.42 166.95 358.13 541.67 (Kelvin) 639.74 727.29 981.72 1071.60 1229.52 1403.29 1478.84 1511.70 1575.81 1600.10 1602.37 1669.32 1690.61 1693.77 1878.36 1981.86 2057.20 2076.96 2114.44 2116.76 2154.99 2321.87 2326.81 2369.81 2382.98 2669.77 2673.39 4602.23 4612.78 4645.72 4680.56 4752.22 4754.01 4770.84 4770.85 4870.91 4870.99 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159970 Thermal correction to Enthalpy= 0.160915 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532565 Sum of electronic and thermal Enthalpies= -231.531621 Sum of electronic and thermal Free Energies= -231.570915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.605 17.423 16.773 Vibration 1 0.598 1.968 4.121 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.165 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114514D-55 -55.941142 -128.809240 Total V=0 0.270399D+15 14.432006 33.230922 Vib (Bot) 0.244000D-68 -68.612610 -157.986373 Vib (Bot) 1 0.289714D+01 0.461970 1.063725 Vib (Bot) 2 0.239850D+01 0.379939 0.874842 Vib (Bot) 3 0.176278D+01 0.246199 0.566894 Vib (Bot) 4 0.784510D+00 -0.105402 -0.242696 Vib (Bot) 5 0.481432D+00 -0.317465 -0.730990 Vib (Bot) 6 0.387349D+00 -0.411898 -0.948430 Vib (Bot) 7 0.323545D+00 -0.490065 -1.128416 Vib (V=0) 0.576153D+02 1.760538 4.053789 Vib (V=0) 1 0.343997D+01 0.536555 1.235463 Vib (V=0) 2 0.295006D+01 0.469831 1.081825 Vib (V=0) 3 0.233232D+01 0.367789 0.846865 Vib (V=0) 4 0.143030D+01 0.155427 0.357883 Vib (V=0) 5 0.119410D+01 0.077041 0.177394 Vib (V=0) 6 0.113249D+01 0.054033 0.124416 Vib (V=0) 7 0.109555D+01 0.039633 0.091258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205671 11.986499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139834 0.000000401 -0.000031430 2 6 0.000139834 -0.000000401 0.000031430 3 1 0.000007423 -0.000011425 -0.000003166 4 1 0.000000311 -0.000004403 0.000010858 5 1 -0.000007423 0.000011425 0.000003166 6 1 -0.000000311 0.000004403 -0.000010858 7 6 0.000059287 -0.000022431 0.000010036 8 6 -0.000047025 0.000035903 0.000006228 9 1 -0.000019301 0.000031987 0.000002072 10 1 0.000024494 -0.000024325 0.000003622 11 1 -0.000006712 -0.000006398 0.000000193 12 6 -0.000059287 0.000022431 -0.000010036 13 6 0.000047025 -0.000035903 -0.000006228 14 1 0.000019301 -0.000031987 -0.000002072 15 1 -0.000024494 0.000024325 -0.000003622 16 1 0.000006712 0.000006398 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139834 RMS 0.000036069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07907 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13842 Eigenvalues --- 0.16247 0.16814 0.18342 0.20648 0.21200 Eigenvalues --- 0.24762 0.26921 0.28979 0.35450 0.47944 Eigenvalues --- 0.55985 0.63169 0.64849 0.75816 0.81822 Eigenvalues --- 0.89471 0.90963 0.93985 1.05871 1.07847 Eigenvalues --- 1.70242 1.70263 Angle between quadratic step and forces= 57.82 degrees. ClnCor: largest displacement from symmetrization is 7.27D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000004 0.000002 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.46630 -0.00014 0.00000 -0.00027 -0.00027 -1.46657 Y1 0.03821 0.00000 0.00000 -0.00003 -0.00002 0.03819 Z1 -0.02494 -0.00003 0.00000 -0.00002 -0.00001 -0.02496 X2 1.46630 0.00014 0.00000 0.00027 0.00027 1.46657 Y2 -0.03821 0.00000 0.00000 0.00003 0.00002 -0.03819 Z2 0.02494 0.00003 0.00000 0.00002 0.00001 0.02496 X3 -2.06076 0.00001 0.00000 -0.00009 -0.00007 -2.06083 Y3 2.00146 -0.00001 0.00000 -0.00003 -0.00001 2.00145 Z3 -0.05194 0.00000 0.00000 -0.00008 -0.00008 -0.05202 X4 -2.19917 0.00000 0.00000 -0.00009 -0.00009 -2.19926 Y4 -0.81171 0.00000 0.00000 -0.00002 0.00000 -0.81171 Z4 1.69044 0.00001 0.00000 0.00009 0.00010 1.69054 X5 2.06076 -0.00001 0.00000 0.00009 0.00007 2.06083 Y5 -2.00146 0.00001 0.00000 0.00003 0.00001 -2.00145 Z5 0.05194 0.00000 0.00000 0.00008 0.00008 0.05202 X6 2.19917 0.00000 0.00000 0.00009 0.00009 2.19926 Y6 0.81171 0.00000 0.00000 0.00002 0.00000 0.81171 Z6 -1.69044 -0.00001 0.00000 -0.00009 -0.00010 -1.69054 X7 -2.50170 0.00006 0.00000 0.00002 0.00000 -2.50169 Y7 -1.32437 -0.00002 0.00000 -0.00006 -0.00004 -1.32441 Z7 -2.30582 0.00001 0.00000 0.00002 0.00003 -2.30580 X8 -3.86807 -0.00005 0.00000 -0.00020 -0.00024 -3.86831 Y8 -3.40081 0.00004 0.00000 0.00007 0.00010 -3.40070 Z8 -2.22014 0.00001 0.00000 -0.00002 -0.00001 -2.22015 X9 -2.02628 -0.00002 0.00000 -0.00030 -0.00032 -2.02659 Y9 -0.50483 0.00003 0.00000 0.00041 0.00042 -0.50441 Z9 -4.10692 0.00000 0.00000 0.00013 0.00014 -4.10679 X10 -4.53826 0.00002 0.00000 0.00055 0.00051 -4.53775 Y10 -4.31188 -0.00002 0.00000 -0.00049 -0.00046 -4.31234 Z10 -3.90393 0.00000 0.00000 -0.00002 -0.00001 -3.90393 X11 -4.38003 -0.00001 0.00000 -0.00038 -0.00042 -4.38045 Y11 -4.27387 -0.00001 0.00000 0.00009 0.00012 -4.27375 Z11 -0.45952 0.00000 0.00000 -0.00005 -0.00004 -0.45956 X12 2.50170 -0.00006 0.00000 -0.00002 0.00000 2.50169 Y12 1.32437 0.00002 0.00000 0.00006 0.00004 1.32441 Z12 2.30582 -0.00001 0.00000 -0.00002 -0.00003 2.30580 X13 3.86807 0.00005 0.00000 0.00020 0.00024 3.86831 Y13 3.40081 -0.00004 0.00000 -0.00007 -0.00010 3.40070 Z13 2.22014 -0.00001 0.00000 0.00002 0.00001 2.22015 X14 2.02628 0.00002 0.00000 0.00030 0.00032 2.02659 Y14 0.50483 -0.00003 0.00000 -0.00041 -0.00042 0.50441 Z14 4.10692 0.00000 0.00000 -0.00013 -0.00014 4.10679 X15 4.53826 -0.00002 0.00000 -0.00055 -0.00051 4.53775 Y15 4.31188 0.00002 0.00000 0.00049 0.00046 4.31234 Z15 3.90393 0.00000 0.00000 0.00002 0.00001 3.90393 X16 4.38003 0.00001 0.00000 0.00038 0.00042 4.38045 Y16 4.27387 0.00001 0.00000 -0.00009 -0.00012 4.27375 Z16 0.45952 0.00000 0.00000 0.00005 0.00004 0.45956 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.003969D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RHF|3-21G|C6H10|YC5410|07-Feb-2013|0||# freq hf /3-21g geom=connectivity||anti2 frequency||0,1|C,-0.775935,0.020221,-0 .0132|C,0.775935,-0.020221,0.0132|H,-1.090505,1.059126,-0.027485|H,-1. 163752,-0.429537,0.894544|H,1.090505,-1.059126,0.027485|H,1.163752,0.4 29537,-0.894544|C,-1.32384,-0.700828,-1.220189|C,-2.046897,-1.79963,-1 .174847|H,-1.072259,-0.267147,-2.17329|H,-2.401546,-2.28175,-2.065869| H,-2.317813,-2.261634,-0.243169|C,1.32384,0.700828,1.220189|C,2.046897 ,1.79963,1.174847|H,1.072259,0.267147,2.17329|H,2.401546,2.28175,2.065 869|H,2.317813,2.261634,0.243169||Version=EM64W-G09RevC.01|State=1-AG| HF=-231.6925352|RMSD=4.052e-009|RMSF=3.607e-005|ZeroPoint=0.1529961|Th ermal=0.1599704|Dipole=0.,0.,0.|DipoleDeriv=0.085042,-0.049713,-0.0140 143,-0.057042,0.11309,-0.0255709,-0.0518251,-0.0409895,0.0457434,0.085 042,-0.049713,-0.0140143,-0.057042,0.11309,-0.0255709,-0.0518251,-0.04 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ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 12:37:09 2013.