Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\anti2TB3LYP 631G d fr eq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99927 0.20314 0.15033 C -1.87946 -0.44093 -0.18049 H -3.03719 1.28934 0.21011 H -3.92243 -0.32674 0.36994 H -1.89034 -1.53181 -0.22568 C -0.56029 0.21211 -0.4902 H -0.24375 -0.05367 -1.50928 H -0.67323 1.30408 -0.47054 C 0.56029 -0.21211 0.49019 H 0.24375 0.05367 1.50928 H 0.67323 -1.30408 0.47054 C 1.87946 0.44093 0.18049 H 1.89034 1.53181 0.22567 C 2.99927 -0.20314 -0.15033 H 3.0372 -1.28934 -0.21011 H 3.92243 0.32674 -0.36994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999266 0.203142 0.150333 2 6 0 -1.879464 -0.440932 -0.180489 3 1 0 -3.037195 1.289343 0.210114 4 1 0 -3.922427 -0.326738 0.369937 5 1 0 -1.890343 -1.531810 -0.225680 6 6 0 -0.560285 0.212106 -0.490196 7 1 0 -0.243751 -0.053672 -1.509282 8 1 0 -0.673229 1.304076 -0.470542 9 6 0 0.560285 -0.212107 0.490195 10 1 0 0.243750 0.053671 1.509280 11 1 0 0.673229 -1.304077 0.470540 12 6 0 1.879463 0.440932 0.180488 13 1 0 1.890340 1.531811 0.225673 14 6 0 2.999267 -0.203141 -0.150330 15 1 0 3.037197 -1.289343 -0.210108 16 1 0 3.922427 0.326740 -0.369936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 H 1.088506 2.118198 0.000000 4 H 1.086841 2.118893 1.849567 0.000000 5 H 2.093121 1.091868 3.076377 2.436457 0.000000 6 C 2.521703 1.504197 2.790333 3.512005 2.209132 7 H 3.226940 2.142713 3.544481 4.139890 2.558084 8 H 2.647261 2.141071 2.460050 3.731387 3.095735 9 C 3.599770 2.540581 3.908281 4.485790 2.873964 10 H 3.519408 2.758258 3.738893 4.335879 3.174616 11 H 3.982645 2.772201 4.534412 4.699507 2.666175 12 C 4.884614 3.877824 4.989409 5.855522 4.274122 13 H 5.067473 4.274120 4.933521 6.104365 4.887029 14 C 6.019790 4.884616 6.228668 6.942320 5.067477 15 H 6.228670 4.989413 6.612447 7.049782 4.933527 16 H 6.942319 5.855523 7.049780 7.906717 6.104368 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097971 1.762643 0.000000 9 C 1.548160 2.160898 2.177930 0.000000 10 H 2.160898 3.059558 2.514768 1.099712 0.000000 11 H 2.177931 2.514768 3.082376 1.097971 1.762643 12 C 2.540581 2.758259 2.772200 1.504197 2.142712 13 H 2.873961 3.174612 2.666170 2.209132 2.558086 14 C 3.599772 3.519412 3.982646 2.521703 3.226939 15 H 3.908284 3.738898 4.534414 2.790332 3.544478 16 H 4.485790 4.335880 4.699506 3.512005 4.139889 11 12 13 14 15 11 H 0.000000 12 C 2.141071 0.000000 13 H 3.095735 1.091868 0.000000 14 C 2.647261 1.333504 2.093121 0.000000 15 H 2.460050 2.118198 3.076377 1.088506 0.000000 16 H 3.731387 2.118893 2.436457 1.086841 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999266 0.203142 -0.150333 2 6 0 1.879464 -0.440932 0.180489 3 1 0 3.037195 1.289343 -0.210114 4 1 0 3.922427 -0.326738 -0.369937 5 1 0 1.890343 -1.531810 0.225680 6 6 0 0.560285 0.212106 0.490196 7 1 0 0.243751 -0.053672 1.509282 8 1 0 0.673229 1.304076 0.470542 9 6 0 -0.560285 -0.212107 -0.490195 10 1 0 -0.243750 0.053671 -1.509280 11 1 0 -0.673229 -1.304077 -0.470540 12 6 0 -1.879463 0.440932 -0.180488 13 1 0 -1.890340 1.531811 -0.225673 14 6 0 -2.999267 -0.203141 0.150330 15 1 0 -3.037197 -1.289343 0.210108 16 1 0 -3.922427 0.326740 0.369936 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777564 1.3346979 1.3142984 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4833656946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611711664 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60922 1.62168 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78459 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.685003 0.368720 0.365375 -0.047491 -0.032352 2 C 0.685003 4.770345 -0.035268 -0.024693 0.367102 0.388349 3 H 0.368720 -0.035268 0.574892 -0.043779 0.006120 -0.012404 4 H 0.365375 -0.024693 -0.043779 0.568447 -0.008205 0.004904 5 H -0.047491 0.367102 0.006120 -0.008205 0.610168 -0.056902 6 C -0.032352 0.388349 -0.012404 0.004904 -0.056902 5.054555 7 H 0.000818 -0.032398 0.000154 -0.000207 -0.001956 0.363114 8 H -0.006769 -0.037931 0.007085 0.000054 0.005400 0.367800 9 C -0.001593 -0.041027 0.000191 -0.000103 -0.002107 0.351914 10 H 0.001650 0.000499 0.000066 -0.000051 -0.000168 -0.043985 11 H 0.000082 -0.002063 0.000020 0.000005 0.004042 -0.038444 12 C -0.000045 0.003959 -0.000008 0.000002 0.000030 -0.041027 13 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 14 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001593 15 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 16 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.001650 0.000082 -0.000045 2 C -0.032398 -0.037931 -0.041027 0.000499 -0.002063 0.003959 3 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 4 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 5 H -0.001956 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363114 0.367800 0.351914 -0.043985 -0.038444 -0.041027 7 H 0.596248 -0.035501 -0.043985 0.006297 -0.004589 0.000499 8 H -0.035501 0.597681 -0.038444 -0.004589 0.005349 -0.002063 9 C -0.043985 -0.038444 5.054555 0.363114 0.367800 0.388349 10 H 0.006297 -0.004589 0.363114 0.596248 -0.035501 -0.032398 11 H -0.004589 0.005349 0.367800 -0.035501 0.597681 -0.037931 12 C 0.000499 -0.002063 0.388349 -0.032398 -0.037931 4.770345 13 H -0.000168 0.004042 -0.056902 -0.001956 0.005400 0.367102 14 C 0.001650 0.000082 -0.032352 0.000818 -0.006769 0.685003 15 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C 0.000030 -0.000045 -0.000008 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H -0.001956 0.000818 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 C -0.041857 3 H 0.134211 4 H 0.138251 5 H 0.123963 6 C -0.301911 7 H 0.150010 8 H 0.137778 9 C -0.301911 10 H 0.150010 11 H 0.137778 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 2 C 0.082106 6 C -0.014123 9 C -0.014122 12 C 0.082106 14 C -0.067983 APT charges: 1 1 C -0.106855 2 C 0.069890 3 H 0.017966 4 H 0.013840 5 H -0.013633 6 C 0.103743 7 H -0.043768 8 H -0.041183 9 C 0.103743 10 H -0.043768 11 H -0.041183 12 C 0.069890 13 H -0.013633 14 C -0.106855 15 H 0.017966 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075049 2 C 0.056257 6 C 0.018793 9 C 0.018792 12 C 0.056257 14 C -0.075050 Electronic spatial extent (au): = 926.3094 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= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4375 ZZ= -2.2944 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 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= -1038.5837 YYYY= -100.4454 ZZZZ= -83.7554 XXXY= -8.2899 XXXZ= -27.2987 YYYX= 1.2009 YYYZ= -0.9521 ZZZX= 0.3431 ZZZY= -0.9018 XXYY= -187.1114 XXZZ= -215.9196 YYZZ= -33.4064 XXYZ= -0.2066 YYXZ= -0.4440 ZZXY= -0.0971 N-N= 2.114833656946D+02 E-N=-9.649332809021D+02 KE= 2.322230530757D+02 Exact polarizability: 93.188 7.738 58.613 -10.104 -2.603 38.074 Approx polarizability: 117.309 18.326 87.026 -17.270 -6.648 54.749 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 --- -0.0008 -0.0007 0.0007 2.0846 2.9119 10.1986 Low frequencies --- 73.7571 80.6926 120.9558 Diagonal vibrational polarizability: 1.5863027 0.9515167 3.7867941 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 -- 73.7571 80.6926 120.9555 Red. masses -- 2.7058 2.6832 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 2 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 3 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 4 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 5 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 6 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 8 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 9 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 0.25 -0.02 11 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 0.06 0.08 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.03 -0.13 13 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 16 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.5311 348.9110 394.8050 Red. masses -- 1.7676 2.4939 1.9835 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 3 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 4 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 11 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 7 8 9 A A A Frequencies -- 462.3621 625.9089 669.5543 Red. masses -- 1.9626 1.5558 1.4830 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9007 0.0000 19.9744 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 2 6 0.00 0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 3 1 0.33 -0.04 -0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 4 1 0.00 -0.26 0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 5 1 0.04 0.13 0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 6 6 -0.10 -0.06 0.01 0.03 0.01 0.04 0.03 0.03 0.05 7 1 -0.06 -0.28 -0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 8 1 -0.30 -0.04 0.19 0.11 0.00 -0.11 0.06 0.03 0.20 9 6 -0.10 -0.06 0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 -0.06 -0.28 -0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 11 1 -0.30 -0.04 0.19 -0.11 0.00 0.11 0.06 0.03 0.20 12 6 0.00 0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 1 0.04 0.13 0.09 -0.03 0.05 0.23 0.01 0.00 0.21 14 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 0.33 -0.04 -0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 0.05 -0.05 0.49 0.13 0.05 0.47 10 11 12 A A A Frequencies -- 788.3251 938.4109 938.5766 Red. masses -- 1.2179 2.0387 1.3489 Frc consts -- 0.4459 1.0578 0.7001 IR Inten -- 4.0571 9.4701 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 2 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 3 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.02 -0.01 -0.46 4 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 -0.21 -0.12 -0.45 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 6 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 8 1 0.05 0.05 0.45 0.18 -0.07 -0.04 0.05 -0.03 -0.04 9 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 10 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 11 1 0.05 0.05 0.45 0.18 -0.07 -0.04 -0.05 0.03 0.04 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.02 0.01 0.46 16 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 0.21 0.12 0.45 13 14 15 A A A Frequencies -- 940.0669 941.8860 1002.5991 Red. masses -- 1.4056 1.4224 1.8472 Frc consts -- 0.7319 0.7435 1.0940 IR Inten -- 64.2265 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 2 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 3 1 0.04 0.02 0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 4 1 0.21 0.13 0.43 0.21 0.31 -0.19 0.14 0.07 0.15 5 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.06 0.02 0.00 0.03 -0.11 0.00 -0.38 0.30 0.09 8 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.30 -0.09 11 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 1 0.21 0.13 0.43 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 17 18 A A A Frequencies -- 1033.7134 1035.9002 1042.7602 Red. masses -- 2.4921 1.0884 1.3221 Frc consts -- 1.5690 0.6881 0.8470 IR Inten -- 0.0000 19.6487 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 3 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 4 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 5 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 6 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 11 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 16 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 19 20 21 A A A Frequencies -- 1068.1481 1203.3775 1251.2482 Red. masses -- 1.3459 2.0960 1.4139 Frc consts -- 0.9047 1.7883 1.3042 IR Inten -- 9.5917 0.0000 0.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 3 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 4 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 5 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 11 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 22 23 24 A A A Frequencies -- 1289.1914 1323.8323 1339.0414 Red. masses -- 1.2798 1.1072 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4182 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 2 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 3 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 4 1 0.05 0.07 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 5 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 6 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 -0.01 -0.04 0.02 7 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 0.17 0.03 0.10 8 1 0.44 -0.05 0.14 0.36 -0.01 0.16 -0.23 -0.02 -0.14 9 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 0.01 0.04 -0.02 10 1 0.45 -0.03 0.12 0.45 0.03 0.19 -0.17 -0.03 -0.10 11 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 0.23 0.02 0.14 12 6 -0.01 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 14 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 15 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 16 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 25 26 27 A A A Frequencies -- 1343.0235 1383.8541 1473.9207 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5879 1.5111 IR Inten -- 1.3989 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 2 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 3 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 4 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 5 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 8 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 11 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 A A A Frequencies -- 1476.4701 1508.9809 1523.5641 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4940 0.0000 5.6305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 4 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 5 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 7 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 8 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 9 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 10 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.2138 1734.4508 3021.2558 Red. masses -- 4.4487 4.4990 1.0617 Frc consts -- 7.8557 7.9743 5.7101 IR Inten -- 0.0000 18.1421 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 2 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 3 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 4 1 0.02 -0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 8 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 11 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 16 1 -0.02 0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3030.8082 3059.6858 3079.7215 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1618 IR Inten -- 53.5188 0.0000 35.7457 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 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 8 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 11 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3134.9422 3136.0330 3154.8664 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2784 6.2520 IR Inten -- 0.0000 56.1586 14.7796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 3 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 4 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 5 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.68 0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 16 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 40 41 42 A A A Frequencies -- 3155.1226 3233.2131 3233.2403 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8708 IR Inten -- 0.0000 0.0000 45.4152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 4 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 5 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 16 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.871621352.172101373.15941 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01134 Z 0.00549 -0.01132 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78121 0.06406 0.06308 Rotational constants (GHZ): 16.27776 1.33470 1.31430 Zero-point vibrational energy 374125.6 (Joules/Mol) 89.41817 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.12 116.10 174.03 317.29 502.00 (Kelvin) 568.04 665.24 900.54 963.34 1134.22 1350.16 1350.40 1352.54 1355.16 1442.51 1487.28 1490.43 1500.30 1536.82 1731.39 1800.26 1854.86 1904.70 1926.58 1932.31 1991.05 2120.64 2124.31 2171.08 2192.07 2490.83 2495.48 4346.91 4360.65 4402.20 4431.03 4510.48 4512.05 4539.14 4539.51 4651.87 4651.91 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.051 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.963984D-51 -51.015930 -117.468521 Total V=0 0.337262D+15 14.527967 33.451880 Vib (Bot) 0.203067D-63 -63.692361 -146.657080 Vib (Bot) 1 0.279478D+01 0.446348 1.027754 Vib (Bot) 2 0.255193D+01 0.406868 0.936848 Vib (Bot) 3 0.168915D+01 0.227669 0.524226 Vib (Bot) 4 0.896743D+00 -0.047332 -0.108986 Vib (Bot) 5 0.529160D+00 -0.276413 -0.636464 Vib (Bot) 6 0.453164D+00 -0.343744 -0.791501 Vib (Bot) 7 0.367148D+00 -0.435159 -1.001990 Vib (V=0) 0.710455D+02 1.851536 4.263320 Vib (V=0) 1 0.333916D+01 0.523637 1.205718 Vib (V=0) 2 0.310045D+01 0.491424 1.131546 Vib (V=0) 3 0.226160D+01 0.354416 0.816072 Vib (V=0) 4 0.152672D+01 0.183759 0.423120 Vib (V=0) 5 0.122802D+01 0.089205 0.205402 Vib (V=0) 6 0.117480D+01 0.069965 0.161100 Vib (V=0) 7 0.112032D+01 0.049342 0.113615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162418D+06 5.210633 11.997926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014000 -0.000015185 0.000007290 2 6 -0.000018874 0.000004413 0.000029627 3 1 -0.000002764 0.000004690 -0.000005092 4 1 -0.000008302 0.000006573 -0.000004032 5 1 0.000008072 -0.000002298 -0.000009864 6 6 0.000012157 0.000014738 -0.000032234 7 1 0.000006790 -0.000000573 0.000002471 8 1 -0.000001901 -0.000005679 0.000005164 9 6 -0.000012118 -0.000014675 0.000032352 10 1 -0.000006833 0.000000559 -0.000002454 11 1 0.000001896 0.000005694 -0.000005173 12 6 0.000018847 -0.000004476 -0.000029847 13 1 -0.000008067 0.000002296 0.000009981 14 6 -0.000014024 0.000015196 -0.000007496 15 1 0.000002789 -0.000004693 0.000005174 16 1 0.000008333 -0.000006581 0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032352 RMS 0.000012277 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08234 0.08785 0.08862 0.11713 Eigenvalues --- 0.13027 0.14216 0.15232 0.17125 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43231 Eigenvalues --- 0.51000 0.58304 0.58575 0.69752 0.74474 Eigenvalues --- 0.81590 0.82327 0.84095 0.95159 0.96737 Eigenvalues --- 1.48130 1.48150 Angle between quadratic step and forces= 63.63 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66779 0.00001 0.00000 0.00010 0.00010 -5.66770 Y1 0.38388 -0.00002 0.00000 -0.00004 -0.00006 0.38382 Z1 0.28409 0.00001 0.00000 0.00013 0.00017 0.28426 X2 -3.55167 -0.00002 0.00000 0.00005 0.00005 -3.55162 Y2 -0.83324 0.00000 0.00000 -0.00005 -0.00006 -0.83330 Z2 -0.34108 0.00003 0.00000 0.00006 0.00008 -0.34099 X3 -5.73947 0.00000 0.00000 0.00016 0.00016 -5.73931 Y3 2.43651 0.00000 0.00000 -0.00001 -0.00003 2.43647 Z3 0.39706 -0.00001 0.00000 -0.00002 0.00002 0.39708 X4 -7.41231 -0.00001 0.00000 -0.00007 -0.00006 -7.41238 Y4 -0.61745 0.00001 0.00000 0.00017 0.00015 -0.61730 Z4 0.69908 0.00000 0.00000 -0.00003 0.00002 0.69910 X5 -3.57223 0.00001 0.00000 0.00016 0.00016 -3.57207 Y5 -2.89470 0.00000 0.00000 -0.00005 -0.00006 -2.89476 Z5 -0.42647 -0.00001 0.00000 -0.00026 -0.00023 -0.42670 X6 -1.05879 0.00001 0.00000 0.00006 0.00005 -1.05874 Y6 0.40082 0.00001 0.00000 -0.00001 -0.00002 0.40081 Z6 -0.92634 -0.00003 0.00000 -0.00009 -0.00008 -0.92642 X7 -0.46062 0.00001 0.00000 0.00019 0.00017 -0.46045 Y7 -0.10142 0.00000 0.00000 -0.00010 -0.00010 -0.10153 Z7 -2.85213 0.00000 0.00000 -0.00001 -0.00001 -2.85214 X8 -1.27222 0.00000 0.00000 0.00001 0.00000 -1.27222 Y8 2.46435 -0.00001 0.00000 -0.00004 -0.00004 2.46431 Z8 -0.88919 0.00001 0.00000 -0.00006 -0.00005 -0.88924 X9 1.05879 -0.00001 0.00000 -0.00006 -0.00005 1.05874 Y9 -0.40082 -0.00001 0.00000 0.00001 0.00002 -0.40081 Z9 0.92633 0.00003 0.00000 0.00010 0.00009 0.92642 X10 0.46062 -0.00001 0.00000 -0.00019 -0.00017 0.46045 Y10 0.10142 0.00000 0.00000 0.00010 0.00011 0.10153 Z10 2.85213 0.00000 0.00000 0.00002 0.00001 2.85214 X11 1.27222 0.00000 0.00000 -0.00001 0.00000 1.27222 Y11 -2.46435 0.00001 0.00000 0.00004 0.00004 -2.46431 Z11 0.88919 -0.00001 0.00000 0.00006 0.00005 0.88924 X12 3.55167 0.00002 0.00000 -0.00005 -0.00005 3.55162 Y12 0.83324 0.00000 0.00000 0.00005 0.00006 0.83330 Z12 0.34107 -0.00003 0.00000 -0.00006 -0.00008 0.34099 X13 3.57222 -0.00001 0.00000 -0.00015 -0.00016 3.57207 Y13 2.89470 0.00000 0.00000 0.00004 0.00006 2.89476 Z13 0.42646 0.00001 0.00000 0.00027 0.00024 0.42670 X14 5.66779 -0.00001 0.00000 -0.00010 -0.00010 5.66770 Y14 -0.38388 0.00002 0.00000 0.00004 0.00006 -0.38382 Z14 -0.28408 -0.00001 0.00000 -0.00013 -0.00017 -0.28426 X15 5.73947 0.00000 0.00000 -0.00017 -0.00016 5.73931 Y15 -2.43650 0.00000 0.00000 0.00001 0.00003 -2.43647 Z15 -0.39705 0.00001 0.00000 0.00001 -0.00003 -0.39708 X16 7.41231 0.00001 0.00000 0.00007 0.00007 7.41238 Y16 0.61745 -0.00001 0.00000 -0.00017 -0.00015 0.61730 Z16 -0.69908 0.00000 0.00000 0.00003 -0.00002 -0.69910 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.354770D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d)|C6H10|OC113|01-Mar -2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.99926639,0.20314201,0.15033331|C,-1. 8794639,-0.44093155,-0.18048937|H,-3.03719475,1.28934346,0.21011445|H, -3.92242702,-0.32673808,0.36993655|H,-1.89034289,-1.5318102,-0.2256801 9|C,-0.56028542,0.21210572,-0.49019629|H,-0.24375068,-0.05367164,-1.50 928168|H,-0.67322865,1.30407588,-0.47054152|C,0.56028517,-0.21210672,0 .49019452|H,0.24375011,0.05367053,1.50927983|H,0.67322918,-1.30407681, 0.47053994|C,1.87946323,0.44093171,0.18048822|H,1.89033985,1.53181064, 0.22567276|C,2.9992674,-0.20314127,-0.15032984|H,3.0371974,-1.28934284 ,-0.21010772|H,3.92242692,0.32673963,-0.3699358||Version=EM64W-G09RevD .01|State=1-A|HF=-234.6117117|RMSD=5.627e-009|RMSF=1.228e-005|ZeroPoin t=0.1424969|Thermal=0.1498452|Dipole=-0.0000007,0.,-0.0000015|DipoleDe riv=-0.1430899,0.0605731,-0.0644464,0.0215343,0.1052266,-0.0059307,-0. 0454467,0.0050998,-0.2827015,0.208187,-0.0133881,-0.0991797,0.1615252, 0.1393735,0.0173506,-0.1887497,0.0150965,-0.1378911,0.047763,-0.033813 1,0.0212187,0.0138923,-0.1142173,-0.0127809,0.0190087,-0.002828,0.1203 512,-0.0921379,-0.0503144,0.0511368,-0.0730045,0.0050303,0.0143208,0.0 73945,0.0057806,0.1286271,0.0041375,0.0111619,0.024677,-0.0262227,-0.1 416371,-0.0095139,0.0423097,-0.004418,0.0966013,0.0180635,-0.0090923,0 .0144553,-0.0713706,0.1189176,0.0144701,0.0691105,0.0203753,0.1742487, -0.0419686,0.0136599,0.0659147,-0.0238224,0.0426007,-0.0421459,0.04201 33,-0.0267213,-0.131935,-0.0009543,0.0212127,-0.0137766,-0.0025316,-0. 1552943,0.0242298,-0.0121909,-0.012385,0.0326993,0.0180635,-0.0090922, 0.0144553,-0.0713708,0.1189177,0.0144709,0.0691111,0.0203752,0.1742483 ,-0.0419689,0.01366,0.0659148,-0.0238225,0.0426006,-0.0421459,0.042013 4,-0.0267212,-0.1319348,-0.0009544,0.021213,-0.0137767,-0.0025313,-0.1 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 15:37:49 2016.