Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2824. 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. 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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 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti 2 HF\Anti _2_HF.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; -------------- Anti_2_HF_Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54392 -0.16943 0.52776 C 0.54392 0.16943 -0.52776 H -0.6493 -1.24637 0.60372 H -0.20985 0.19891 1.49266 H 0.20985 -0.19891 -1.49266 H 0.6493 1.24637 -0.60372 C 1.87017 -0.45429 -0.16916 C 2.95606 0.21907 0.14665 H 1.89033 -1.53103 -0.16487 H 3.87267 -0.27433 0.40837 H 2.97482 1.29355 0.15292 C -1.87017 0.45429 0.16916 C -2.95606 -0.21907 -0.14665 H -1.89033 1.53103 0.16487 H -3.87267 0.27433 -0.40837 H -2.97482 -1.29355 -0.15292 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492656 5 1 0 0.209849 -0.198909 -1.492656 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974818 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 H 1.084743 2.169902 0.000000 4 H 1.085498 2.156642 1.752754 0.000000 5 H 2.156642 1.085498 2.496013 3.040805 0.000000 6 H 2.169902 1.084743 3.059078 2.496013 1.752754 7 C 2.528766 1.508825 2.751805 2.741308 2.138580 8 C 3.542041 2.505137 3.918552 3.440224 3.225478 9 H 2.873891 2.199103 2.668605 3.186036 2.522214 10 H 4.419448 3.486234 4.629387 4.250481 4.127450 11 H 3.829143 2.763376 4.448441 3.624257 3.546889 12 C 1.508825 2.528766 2.138128 2.138580 2.741308 13 C 2.505137 3.542041 2.634298 3.225478 3.440224 14 H 2.199103 2.873891 3.073543 2.522214 3.186036 15 H 3.486234 4.419448 3.704989 4.127450 4.250481 16 H 2.763375 3.829143 2.445969 3.546888 3.624257 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076938 2.072609 0.000000 10 H 3.704989 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751805 3.863948 4.832011 4.265488 5.793815 13 C 3.918552 4.832011 5.935588 5.020860 6.851472 14 H 2.668605 4.265488 5.020860 4.876298 6.044065 15 H 4.629387 5.793815 6.851472 6.044065 7.807584 16 H 4.448441 4.917165 6.128060 4.870950 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 C 6.128060 1.316176 0.000000 14 H 4.870950 1.076938 2.072609 0.000000 15 H 6.945643 2.091875 1.073365 2.416114 0.000000 16 H 6.494985 2.092593 1.074661 3.042268 1.824729 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492656 5 1 0 0.209849 -0.198909 -1.492656 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974818 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982986 1.3639930 1.3467953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951750588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692535162 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+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= 9.66D-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= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.45D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.30D-15 Solved reduced A of dimension 27 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= 1.81D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.82D-02 5.01D-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= 2.52D-03 1.46D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.66D-05 2.79D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.35D-06 2.19D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.38D-08 1.92D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.04D-10 1.79D-06. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.65D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.94D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (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 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462845 0.234723 0.391660 0.382627 -0.049128 -0.043475 2 C 0.234723 5.462845 -0.043475 -0.049128 0.382627 0.391660 3 H 0.391660 -0.043475 0.499209 -0.022558 -0.001042 0.002810 4 H 0.382627 -0.049128 -0.022558 0.501005 0.003368 -0.001042 5 H -0.049128 0.382627 -0.001042 0.003368 0.501005 -0.022558 6 H -0.043475 0.391660 0.002810 -0.001042 -0.022558 0.499209 7 C -0.082152 0.273799 -0.000101 0.000962 -0.045537 -0.049618 8 C 0.000756 -0.080130 0.000182 0.000921 0.000956 0.001782 9 H -0.000138 -0.040138 0.001402 0.000209 -0.000554 0.002210 10 H -0.000070 0.002628 0.000000 -0.000010 -0.000059 0.000055 11 H 0.000056 -0.001949 0.000003 0.000062 0.000058 0.002262 12 C 0.273799 -0.082152 -0.049618 -0.045537 0.000962 -0.000101 13 C -0.080130 0.000756 0.001782 0.000956 0.000921 0.000182 14 H -0.040138 -0.000138 0.002210 -0.000554 0.000209 0.001402 15 H 0.002628 -0.000070 0.000055 -0.000059 -0.000010 0.000000 16 H -0.001949 0.000056 0.002262 0.000058 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.273799 2 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 -0.082152 3 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.049618 4 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.045537 5 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.000962 6 H -0.049618 0.001782 0.002210 0.000055 0.002262 -0.000101 7 C 5.268918 0.544538 0.398249 -0.051146 -0.054800 0.004458 8 C 0.544538 5.195600 -0.040978 0.396011 0.399803 -0.000055 9 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.000032 10 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.000001 11 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268918 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544538 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398249 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 -0.054800 13 14 15 16 1 C -0.080130 -0.040138 0.002628 -0.001949 2 C 0.000756 -0.000138 -0.000070 0.000056 3 H 0.001782 0.002210 0.000055 0.002262 4 H 0.000956 -0.000554 -0.000059 0.000058 5 H 0.000921 0.000209 -0.000010 0.000062 6 H 0.000182 0.001402 0.000000 0.000003 7 C -0.000055 -0.000032 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 0.544538 0.398249 -0.051146 -0.054800 13 C 5.195600 -0.040978 0.396011 0.399803 14 H -0.040978 0.459279 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021665 16 H 0.399803 0.002309 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 C -0.451916 3 H 0.215218 4 H 0.228722 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 C -0.419389 9 H 0.220296 10 H 0.210213 11 H 0.204340 12 C -0.207483 13 C -0.419389 14 H 0.220296 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 2 C -0.007975 7 C 0.012812 8 C -0.004837 12 C 0.012812 13 C -0.004837 APT charges: 1 1 C 0.081228 2 C 0.081228 3 H -0.020724 4 H -0.018745 5 H -0.018745 6 H -0.020724 7 C 0.024173 8 C -0.143461 9 H 0.011310 10 H 0.029273 11 H 0.036945 12 C 0.024173 13 C -0.143461 14 H 0.011310 15 H 0.029273 16 H 0.036945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041759 2 C 0.041759 7 C 0.035484 8 C -0.077242 12 C 0.035484 13 C -0.077242 Electronic spatial extent (au): = 910.1984 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 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= -1018.0618 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2286 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= -1.2675 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951750588D+02 E-N=-9.643652990734D+02 KE= 2.312827041380D+02 Symmetry AG KE= 1.171594910133D+02 Symmetry AU KE= 1.141232131246D+02 Exact polarizability: 85.793 10.686 54.912 11.174 2.513 32.648 Approx polarizability: 61.360 9.981 50.815 9.485 3.053 29.393 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 --- -3.0868 -1.0892 -0.0008 -0.0005 0.0009 7.2235 Low frequencies --- 71.6249 85.6750 116.4317 Diagonal vibrational polarizability: 1.3837773 0.6879746 4.7891296 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 -- 71.6249 85.6750 116.4315 Red. masses -- 2.6573 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3529 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 -0.04 -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 1 -0.06 -0.03 0.09 0.11 0.18 0.16 -0.07 -0.10 -0.28 4 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 5 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 0.18 0.25 -0.01 6 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 7 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 8 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 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 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 12 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 13 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 14 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 15 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 16 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 4 5 6 AU AG AG Frequencies -- 248.9429 376.4669 444.7382 Red. masses -- 1.7809 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4338 0.0000 0.0000 Raman Activ -- 0.0000 11.2718 6.8872 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6478 0.7133 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 1 -0.04 -0.03 0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 4 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 5 1 -0.10 0.05 0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 6 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 7 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 8 6 -0.01 0.04 -0.03 0.16 0.00 0.02 0.07 -0.05 0.04 9 1 0.17 -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 -0.16 0.04 0.27 0.12 0.00 0.28 0.37 -0.06 -0.02 12 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 0.09 0.10 -0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 16 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 7 8 9 AU AG AU Frequencies -- 505.4748 682.2443 744.7793 Red. masses -- 1.9486 1.5752 1.4536 Frc consts -- 0.2933 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9328 Raman Activ -- 0.0000 23.8403 0.0000 Depolar (P) -- 0.0000 0.5529 0.0000 Depolar (U) -- 0.0000 0.7121 0.0000 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 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 4 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 5 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 6 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 7 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 10 1 -0.02 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 11 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 12 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 15 1 -0.02 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 16 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 10 11 12 AU AU AG Frequencies -- 854.3948 975.5650 1027.9169 Red. masses -- 1.2446 2.9019 1.7787 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0253 0.3733 0.0000 Raman Activ -- 0.0000 0.0000 9.7842 Depolar (P) -- 0.0000 0.0000 0.2249 Depolar (U) -- 0.0000 0.0000 0.3673 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 -0.06 0.11 -0.08 2 6 -0.05 -0.05 -0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 3 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 4 1 0.15 0.38 -0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 5 1 0.15 0.38 -0.28 0.25 -0.06 0.02 0.08 0.04 0.02 6 1 -0.04 -0.01 0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 7 6 0.00 0.01 0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 8 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 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 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 12 6 0.00 0.01 0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 13 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 14 1 0.08 0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.05 -0.03 15 1 0.03 -0.05 -0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 16 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 13 14 15 AG AG AU Frequencies -- 1049.9749 1094.9896 1112.1207 Red. masses -- 2.8599 1.6633 1.2408 Frc consts -- 1.8577 1.1750 0.9042 IR Inten -- 0.0000 0.0000 152.9912 Raman Activ -- 14.4142 9.4600 0.0000 Depolar (P) -- 0.5896 0.2226 0.0000 Depolar (U) -- 0.7418 0.3641 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 3 1 0.16 0.07 -0.31 -0.21 0.01 -0.13 -0.02 0.00 0.00 4 1 0.42 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 5 1 -0.42 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 6 1 -0.16 -0.07 0.31 0.21 -0.01 0.13 -0.02 0.00 0.00 7 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 8 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 9 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 10 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 11 1 0.11 0.02 0.02 0.20 0.02 -0.05 0.15 0.00 -0.56 12 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 13 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 14 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 15 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 16 1 -0.11 -0.02 -0.02 -0.20 -0.02 0.05 0.15 0.00 -0.56 16 17 18 AG AU AG Frequencies -- 1113.6834 1160.2072 1175.0217 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9390 0.0000 Raman Activ -- 4.5717 0.0000 18.1932 Depolar (P) -- 0.5603 0.0000 0.6278 Depolar (U) -- 0.7182 0.0000 0.7713 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 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.02 0.01 0.05 4 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 5 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 6 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 7 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 8 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 0.00 0.05 9 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 10 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.10 0.01 -0.34 11 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.20 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 19 20 21 AU AG AU Frequencies -- 1177.2417 1305.5573 1377.3991 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9369 1.4808 IR Inten -- 9.6476 0.0000 1.8054 Raman Activ -- 0.0000 4.8400 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 -0.03 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 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 4 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 5 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 6 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 7 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 8 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 9 1 0.38 -0.04 -0.25 -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 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 14 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 AU AG AU Frequencies -- 1429.6151 1443.3420 1469.5541 Red. masses -- 1.2821 1.1094 1.2539 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1215 0.0000 Depolar (P) -- 0.0000 0.5871 0.0000 Depolar (U) -- 0.0000 0.7398 0.0000 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 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 4 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 5 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 6 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 7 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 8 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 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 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 12 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 25 26 27 AG AG AG Frequencies -- 1471.1396 1497.4293 1613.7774 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4096 9.9807 42.5056 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 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 1 0.18 0.01 -0.11 0.48 -0.04 -0.23 0.06 -0.02 -0.14 4 1 -0.24 -0.01 0.12 0.41 0.01 -0.16 -0.05 0.14 -0.04 5 1 0.24 0.01 -0.12 -0.41 -0.01 0.16 0.05 -0.14 0.04 6 1 -0.18 -0.01 0.11 -0.48 0.04 0.23 -0.06 0.02 0.14 7 6 0.02 -0.07 0.00 0.01 0.00 0.02 -0.08 -0.02 -0.02 8 6 0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 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 0.26 0.07 0.07 -0.05 0.00 0.02 0.40 -0.01 0.12 12 6 -0.02 0.07 0.00 -0.01 0.00 -0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.14 0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 0.03 0.06 0.03 -0.22 -0.42 -0.07 16 1 -0.26 -0.07 -0.07 0.05 0.00 -0.02 -0.40 0.01 -0.12 28 29 30 AU AG AU Frequencies -- 1617.2201 1647.0036 1656.1184 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6637 Raman Activ -- 0.0000 22.3103 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 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 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 4 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 5 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 6 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 7 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 11 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 12 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 31 32 33 AG AU AG Frequencies -- 1855.4966 1858.0090 3199.1966 Red. masses -- 3.9995 4.0469 1.0573 Frc consts -- 8.1128 8.2314 6.3756 IR Inten -- 0.0000 16.8755 0.0000 Raman Activ -- 55.9683 0.0000 141.4027 Depolar (P) -- 0.1643 0.0000 0.1430 Depolar (U) -- 0.2823 0.0000 0.2502 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 1 0.10 -0.01 0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 4 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 0.18 0.20 0.49 5 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.49 6 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 7 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 8 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 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 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.4646 3229.3779 3253.5924 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1562 0.0000 24.0026 Raman Activ -- 0.0000 111.5824 0.0000 Depolar (P) -- 0.0000 0.7455 0.0000 Depolar (U) -- 0.0000 0.8542 0.0000 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 1 -0.05 -0.46 0.02 -0.05 -0.56 0.04 0.05 0.51 -0.04 4 1 0.16 0.19 0.47 -0.13 -0.14 -0.37 0.14 0.15 0.40 5 1 0.16 0.19 0.47 0.13 0.14 0.37 0.14 0.15 0.40 6 1 -0.05 -0.46 0.02 0.05 0.56 -0.04 0.05 0.51 -0.04 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9208 3304.1776 3315.8274 Red. masses -- 1.0706 1.0695 1.0847 Frc consts -- 6.8813 6.8792 7.0265 IR Inten -- 0.0000 41.5467 12.1582 Raman Activ -- 48.7499 0.0000 0.0000 Depolar (P) -- 0.6412 0.0000 0.0000 Depolar (U) -- 0.7814 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 0.00 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 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 4 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.02 0.01 0.04 5 1 0.01 0.01 0.03 0.02 0.02 0.06 0.02 0.01 0.04 6 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 8 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 9 1 -0.01 0.54 0.00 -0.01 0.50 0.00 -0.01 0.45 0.00 10 1 0.29 -0.16 0.08 0.31 -0.17 0.09 -0.23 0.13 -0.06 11 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 -0.01 0.45 0.00 15 1 -0.29 0.16 -0.08 0.31 -0.17 0.09 -0.23 0.13 -0.06 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 40 41 42 AG AG AU Frequencies -- 3315.8333 3385.4714 3385.5215 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0182 7.5220 7.5222 IR Inten -- 0.0000 0.0000 45.2846 Raman Activ -- 253.4369 153.8405 0.0000 Depolar (P) -- 0.1523 0.5926 0.0000 Depolar (U) -- 0.2643 0.7442 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 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.03 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 9 1 -0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 10 1 -0.24 0.14 -0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 11 1 0.00 -0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 12 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 0.01 -0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 0.24 -0.14 0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 16 1 0.00 0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 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 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 -- 113.517881323.130821340.02633 X 0.99998 0.00414 0.00570 Y -0.00387 0.99886 -0.04764 Z -0.00589 0.04762 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89830 1.36399 1.34680 Zero-point vibrational energy 401691.3 (Joules/Mol) 96.00652 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.05 123.27 167.52 358.17 541.65 (Kelvin) 639.88 727.26 981.60 1071.57 1229.28 1403.62 1478.94 1510.68 1575.44 1600.09 1602.34 1669.28 1690.59 1693.79 1878.40 1981.77 2056.89 2076.64 2114.36 2116.64 2154.46 2321.86 2326.82 2369.67 2382.78 2669.64 2673.26 4602.92 4613.38 4646.35 4681.19 4752.16 4753.97 4770.73 4770.74 4870.93 4871.00 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121626 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.386 82.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.756 Vibration 1 0.598 1.968 4.108 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.159 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 0.113741D-55 -55.944083 -128.816011 Total V=0 0.268597D+15 14.429102 33.224235 Vib (Bot) 0.242317D-68 -68.615617 -157.993296 Vib (Bot) 1 0.287885D+01 0.459218 1.057390 Vib (Bot) 2 0.240159D+01 0.380499 0.876131 Vib (Bot) 3 0.175660D+01 0.244674 0.563382 Vib (Bot) 4 0.784394D+00 -0.105466 -0.242844 Vib (Bot) 5 0.481453D+00 -0.317447 -0.730948 Vib (Bot) 6 0.387233D+00 -0.412027 -0.948728 Vib (Bot) 7 0.323563D+00 -0.490041 -1.128362 Vib (V=0) 0.572226D+02 1.757568 4.046950 Vib (V=0) 1 0.342194D+01 0.534273 1.230209 Vib (V=0) 2 0.295309D+01 0.470276 1.082851 Vib (V=0) 3 0.232638D+01 0.366680 0.844313 Vib (V=0) 4 0.143020D+01 0.155397 0.357815 Vib (V=0) 5 0.119412D+01 0.077046 0.177406 Vib (V=0) 6 0.113242D+01 0.054006 0.124353 Vib (V=0) 7 0.109556D+01 0.039637 0.091267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160597D+06 5.205737 11.986652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094756 0.000083055 -0.000059781 2 6 -0.000094756 -0.000083055 0.000059781 3 1 0.000002548 0.000000483 0.000006283 4 1 0.000022951 -0.000020020 0.000044295 5 1 -0.000022951 0.000020020 -0.000044295 6 1 -0.000002548 -0.000000483 -0.000006283 7 6 0.000037459 0.000047311 0.000091150 8 6 0.000002135 -0.000032478 -0.000085492 9 1 -0.000006010 0.000006203 -0.000004106 10 1 0.000011162 0.000005923 0.000011676 11 1 -0.000010048 -0.000008041 0.000036791 12 6 -0.000037459 -0.000047311 -0.000091150 13 6 -0.000002135 0.000032478 0.000085492 14 1 0.000006010 -0.000006203 0.000004106 15 1 -0.000011162 -0.000005923 -0.000011676 16 1 0.000010048 0.000008041 -0.000036791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094756 RMS 0.000043114 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 0.04132 Eigenvalues --- 0.05655 0.06000 0.07433 0.07455 0.07903 Eigenvalues --- 0.09021 0.09844 0.10807 0.11186 0.13839 Eigenvalues --- 0.16249 0.16813 0.18342 0.20644 0.21200 Eigenvalues --- 0.24759 0.26923 0.28981 0.35450 0.47918 Eigenvalues --- 0.55983 0.63131 0.64851 0.75767 0.81858 Eigenvalues --- 0.89485 0.90980 0.94009 1.05877 1.07859 Eigenvalues --- 1.70219 1.70240 Angle between quadratic step and forces= 66.07 degrees. ClnCor: largest displacement from symmetrization is 1.16D-11 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 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02786 0.00009 0.00000 0.00003 0.00003 -1.02783 Y1 -0.32017 0.00008 0.00000 0.00005 0.00005 -0.32012 Z1 0.99732 -0.00006 0.00000 -0.00031 -0.00031 0.99700 X2 1.02786 -0.00009 0.00000 -0.00003 -0.00003 1.02783 Y2 0.32017 -0.00008 0.00000 -0.00005 -0.00005 0.32012 Z2 -0.99732 0.00006 0.00000 0.00031 0.00031 -0.99700 X3 -1.22700 0.00000 0.00000 -0.00007 -0.00007 -1.22706 Y3 -2.35529 0.00000 0.00000 0.00002 0.00002 -2.35527 Z3 1.14086 0.00001 0.00000 -0.00044 -0.00044 1.14042 X4 -0.39656 0.00002 0.00000 -0.00028 -0.00027 -0.39683 Y4 0.37588 -0.00002 0.00000 -0.00051 -0.00051 0.37537 Z4 2.82071 0.00004 0.00000 0.00013 0.00013 2.82084 X5 0.39656 -0.00002 0.00000 0.00028 0.00027 0.39683 Y5 -0.37588 0.00002 0.00000 0.00051 0.00051 -0.37537 Z5 -2.82071 -0.00004 0.00000 -0.00013 -0.00013 -2.82084 X6 1.22700 0.00000 0.00000 0.00007 0.00007 1.22706 Y6 2.35529 0.00000 0.00000 -0.00002 -0.00002 2.35527 Z6 -1.14086 -0.00001 0.00000 0.00044 0.00044 -1.14042 X7 3.53411 0.00004 0.00000 0.00010 0.00010 3.53421 Y7 -0.85849 0.00005 0.00000 0.00011 0.00011 -0.85838 Z7 -0.31966 0.00009 0.00000 0.00059 0.00058 -0.31908 X8 5.58615 0.00000 0.00000 0.00042 0.00042 5.58657 Y8 0.41399 -0.00003 0.00000 -0.00003 -0.00003 0.41396 Z8 0.27712 -0.00009 0.00000 -0.00044 -0.00045 0.27667 X9 3.57220 -0.00001 0.00000 -0.00003 -0.00003 3.57217 Y9 -2.89323 0.00001 0.00000 0.00011 0.00011 -2.89312 Z9 -0.31156 0.00000 0.00000 0.00067 0.00067 -0.31090 X10 7.31829 0.00001 0.00000 0.00051 0.00051 7.31880 Y10 -0.51840 0.00001 0.00000 0.00002 0.00002 -0.51838 Z10 0.77171 0.00001 0.00000 -0.00057 -0.00058 0.77113 X11 5.62159 -0.00001 0.00000 0.00030 0.00030 5.62189 Y11 2.44446 -0.00001 0.00000 -0.00005 -0.00004 2.44442 Z11 0.28898 0.00004 0.00000 0.00023 0.00022 0.28920 X12 -3.53411 -0.00004 0.00000 -0.00010 -0.00010 -3.53421 Y12 0.85849 -0.00005 0.00000 -0.00011 -0.00011 0.85838 Z12 0.31966 -0.00009 0.00000 -0.00059 -0.00058 0.31908 X13 -5.58615 0.00000 0.00000 -0.00042 -0.00042 -5.58657 Y13 -0.41399 0.00003 0.00000 0.00003 0.00003 -0.41396 Z13 -0.27712 0.00009 0.00000 0.00044 0.00045 -0.27667 X14 -3.57220 0.00001 0.00000 0.00003 0.00003 -3.57217 Y14 2.89323 -0.00001 0.00000 -0.00011 -0.00011 2.89312 Z14 0.31156 0.00000 0.00000 -0.00067 -0.00067 0.31090 X15 -7.31829 -0.00001 0.00000 -0.00051 -0.00051 -7.31880 Y15 0.51840 -0.00001 0.00000 -0.00002 -0.00002 0.51838 Z15 -0.77171 -0.00001 0.00000 0.00057 0.00058 -0.77113 X16 -5.62159 0.00001 0.00000 -0.00030 -0.00030 -5.62189 Y16 -2.44446 0.00001 0.00000 0.00005 0.00004 -2.44442 Z16 -0.28898 -0.00004 0.00000 -0.00023 -0.00022 -0.28920 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.378004D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|SL4911|26-Nov-2013 |0||# freq hf/3-21g geom=connectivity||Anti_2_HF_Freq||0,1|C,-0.54392, -0.169428,0.527757|C,0.54392,0.169428,-0.5277569565|H,-0.649299,-1.246 365,0.603717|H,-0.209849,0.198909,1.492656|H,0.209849,-0.198909,-1.492 6559565|H,0.649299,1.246365,-0.6037169565|C,1.870168,-0.454291,-0.1691 59|C,2.956062,0.219074,0.146646|H,1.890325,-1.531032,-0.164872|H,3.872 67,-0.274326,0.408369|H,2.974818,1.293553,0.152921|C,-1.870168,0.45429 1,0.1691590435|C,-2.956062,-0.219074,-0.1466459565|H,-1.890325,1.53103 2,0.1648720435|H,-3.87267,0.274326,-0.4083689565|H,-2.974818,-1.293553 ,-0.1529209565||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925352|RM SD=4.108e-009|RMSF=4.311e-005|ZeroPoint=0.1529961|Thermal=0.1599691|Di pole=0.,0.,0.|DipoleDeriv=0.0065304,0.0070947,0.0011449,0.0439132,0.08 72452,0.0147506,-0.0171628,0.0210318,0.1499087,0.0065304,0.0070947,0.0 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BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 17:20:11 2013.