Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ Default route: MaxDisk=10GB ----------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity genchk ----------------------------------------------- 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=-5,116=1,140=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; ------------------- Chair TS ReOpt Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95038 1.21862 0.2542 C -1.43139 -0.00002 -0.26018 H -0.81427 1.29988 1.33119 H -1.31167 2.14525 -0.19153 H -1.82319 -0.00002 -1.27791 C -0.95035 -1.21865 0.2542 H -1.31162 -2.14528 -0.19153 H -0.81424 -1.2999 1.33119 C 0.95035 1.21865 -0.2542 C 1.43139 0.00002 0.26018 H 0.81424 1.2999 -1.33119 H 1.31162 2.14528 0.19153 H 1.82319 0.00002 1.27791 C 0.95038 -1.21862 -0.2542 H 1.31167 -2.14525 0.19153 H 0.81427 -1.29988 -1.33119 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 -0.950378 1.218623 0.254201 2 6 0 -1.431388 -0.000017 -0.260183 3 1 0 -0.814270 1.299884 1.331189 4 1 0 -1.311669 2.145250 -0.191532 5 1 0 -1.823192 -0.000020 -1.277908 6 6 0 -0.950348 -1.218646 0.254200 7 1 0 -1.311618 -2.145281 -0.191532 8 1 0 -0.814240 -1.299903 1.331189 9 6 0 0.950348 1.218646 -0.254201 10 6 0 1.431388 0.000017 0.260183 11 1 0 0.814240 1.299902 -1.331190 12 1 0 1.311618 2.145281 0.191530 13 1 0 1.823192 0.000022 1.277908 14 6 0 0.950379 -1.218623 -0.254200 15 1 0 1.311669 -2.145250 0.191533 16 1 0 0.814271 -1.299884 -1.331189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.088592 2.145470 0.000000 4 H 1.089884 2.149701 1.811278 0.000000 5 H 2.143421 1.090539 3.084649 2.458465 0.000000 6 C 2.437269 1.407496 2.742520 3.412481 2.143423 7 H 3.412480 2.149701 3.799368 4.290531 2.458468 8 H 2.742519 2.145470 2.599787 3.799368 3.084650 9 C 1.967545 2.675414 2.373592 2.445249 3.197757 10 C 2.675415 2.909685 2.807078 3.511472 3.599724 11 H 2.373594 2.807079 3.120946 2.555958 2.940864 12 H 2.445250 3.511471 2.555957 2.651108 4.072910 13 H 3.197758 3.599724 2.940865 4.072912 4.452899 14 C 3.132334 2.675416 3.459815 4.054187 3.197760 15 H 4.054186 3.511472 4.205637 5.043514 4.072913 16 H 3.459816 2.807079 4.061920 4.205638 2.940867 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 3.132333 4.054186 3.459815 0.000000 10 C 2.675414 3.511471 2.807079 1.407497 0.000000 11 H 3.459814 4.205637 4.061920 1.088592 2.145470 12 H 4.054186 5.043513 4.205638 1.089883 2.149701 13 H 3.197758 4.072912 2.940866 2.143422 1.090539 14 C 1.967545 2.445251 2.373593 2.437269 1.407495 15 H 2.445249 2.651108 2.555957 3.412481 2.149701 16 H 2.373592 2.555957 3.120946 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 H 3.084650 2.458467 0.000000 14 C 2.742519 3.412480 2.143421 0.000000 15 H 3.799367 4.290531 2.458467 1.089883 0.000000 16 H 2.599786 3.799367 3.084650 1.088593 1.811279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950379 -1.218622 -0.254201 2 6 0 -1.431388 0.000019 0.260183 3 1 0 -0.814272 -1.299883 -1.331189 4 1 0 -1.311672 -2.145249 0.191532 5 1 0 -1.823192 0.000022 1.277908 6 6 0 -0.950347 1.218647 -0.254200 7 1 0 -1.311616 2.145282 0.191532 8 1 0 -0.814239 1.299904 -1.331189 9 6 0 0.950347 -1.218647 0.254201 10 6 0 1.431388 -0.000019 -0.260183 11 1 0 0.814238 -1.299903 1.331190 12 1 0 1.311615 -2.145282 -0.191530 13 1 0 1.823192 -0.000024 -1.277908 14 6 0 0.950380 1.218622 0.254200 15 1 0 1.311671 2.145249 -0.191533 16 1 0 0.814272 1.299883 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147767 4.0709088 2.4592551 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 230.6276756377 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= 4.42D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0102 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=19573683. 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= 1.25D+02 8.86D+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= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552865 0.375396 0.359563 -0.053272 -0.047609 2 C 0.552865 4.831592 -0.033089 -0.028095 0.377856 0.552866 3 H 0.375396 -0.033089 0.575623 -0.041723 0.005619 -0.008052 4 H 0.359563 -0.028095 -0.041723 0.577363 -0.007270 0.005478 5 H -0.053272 0.377856 0.005619 -0.007270 0.616931 -0.053272 6 C -0.047609 0.552866 -0.008052 0.005478 -0.053272 5.092114 7 H 0.005478 -0.028095 -0.000122 -0.000204 -0.007270 0.359563 8 H -0.008052 -0.033089 0.004809 -0.000122 0.005619 0.375396 9 C 0.148781 -0.040063 -0.023416 -0.009392 -0.001121 -0.021657 10 C -0.040063 -0.055274 -0.007663 0.002172 -0.000547 -0.040063 11 H -0.023416 -0.007663 0.002412 -0.002091 0.001524 -0.000150 12 H -0.009392 0.002172 -0.002091 -0.000788 -0.000048 0.000565 13 H -0.001121 -0.000547 0.001524 -0.000048 0.000027 -0.001121 14 C -0.021657 -0.040062 -0.000150 0.000565 -0.001121 0.148781 15 H 0.000565 0.002172 -0.000044 -0.000002 -0.000048 -0.009392 16 H -0.000150 -0.007663 0.000066 -0.000044 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040063 -0.023416 -0.009392 2 C -0.028095 -0.033089 -0.040063 -0.055274 -0.007663 0.002172 3 H -0.000122 0.004809 -0.023416 -0.007663 0.002412 -0.002091 4 H -0.000204 -0.000122 -0.009392 0.002172 -0.002091 -0.000788 5 H -0.007270 0.005619 -0.001121 -0.000547 0.001524 -0.000048 6 C 0.359563 0.375396 -0.021657 -0.040063 -0.000150 0.000565 7 H 0.577363 -0.041723 0.000565 0.002173 -0.000044 -0.000002 8 H -0.041723 0.575623 -0.000150 -0.007663 0.000066 -0.000044 9 C 0.000565 -0.000150 5.092114 0.552865 0.375396 0.359563 10 C 0.002173 -0.007663 0.552865 4.831593 -0.033089 -0.028095 11 H -0.000044 0.000066 0.375396 -0.033089 0.575623 -0.041723 12 H -0.000002 -0.000044 0.359563 -0.028095 -0.041723 0.577363 13 H -0.000048 0.001524 -0.053272 0.377856 0.005619 -0.007270 14 C -0.009392 -0.023416 -0.047609 0.552866 -0.008052 0.005478 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000122 -0.000204 16 H -0.002091 0.002412 -0.008052 -0.033089 0.004809 -0.000122 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 C -0.000547 -0.040062 0.002172 -0.007663 3 H 0.001524 -0.000150 -0.000044 0.000066 4 H -0.000048 0.000565 -0.000002 -0.000044 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 C 0.377856 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.008052 -0.000122 0.004809 12 H -0.007270 0.005478 -0.000204 -0.000122 13 H 0.616931 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.150901 4 H 0.144637 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 C -0.045885 11 H 0.150900 12 H 0.144637 13 H 0.114868 14 C -0.330029 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 C 0.068984 6 C -0.034492 9 C -0.034492 10 C 0.068983 14 C -0.034492 APT charges: 1 1 C 0.126311 2 C -0.199719 3 H -0.029318 4 H -0.001758 5 H 0.009248 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 C -0.199719 11 H -0.029318 12 H -0.001757 13 H 0.009248 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 2 C -0.190470 6 C 0.095235 9 C 0.095235 10 C -0.190471 14 C 0.095236 Electronic spatial extent (au): = 571.0626 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 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= -386.0145 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0006 XXXZ= -10.2054 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276756377D+02 E-N=-1.003390497548D+03 KE= 2.321956808879D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 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 --- -565.5415 -0.0005 -0.0005 0.0006 21.9513 27.2883 Low frequencies --- 39.7425 194.5212 267.9557 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5404194 1.9449314 0.4004773 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 -- -565.5415 194.5212 267.9226 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 5 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 12 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 13 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6202 387.7269 439.3767 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9957 518.3578 780.3133 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 4 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 5 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4948 828.5343 882.7147 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3954 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 4 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 5 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 12 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 13 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5692 988.7873 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1084 0.0000 18.9000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 4 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 5 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 7 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 12 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 14 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 15 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1480 1036.7443 1053.3969 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 4 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0509 1127.1723 1127.5241 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 2 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 4 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 7 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 8 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 9 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 10 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 11 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 12 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 16 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8317 1260.0137 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4975 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1168 1301.6506 1439.5452 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5582 1549.5201 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 3 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 4 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 6 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0681 1609.5375 3127.8576 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 4 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 5 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 9 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 13 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.8982 3132.0604 3132.6015 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3019 52.7674 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 4 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 5 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 6 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 7 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 13 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6691 3144.9464 3196.3825 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8139 0.0000 11.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 4 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.6998 3200.5120 3202.7396 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 4 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 -0.11 0.28 0.13 8 1 0.05 0.03 -0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 12 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 399.74097 443.32636 733.85685 X 0.99990 0.00001 -0.01409 Y -0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45926 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.28 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883404D-52 -52.053841 -119.858397 Total V=0 0.193275D+14 13.286176 30.592550 Vib (Bot) 0.234131D-64 -64.630541 -148.817320 Vib (Bot) 1 0.102718D+01 0.011645 0.026814 Vib (Bot) 2 0.722095D+00 -0.141406 -0.325599 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728110 Vib (Bot) 4 0.463787D+00 -0.333682 -0.768330 Vib (Bot) 5 0.393641D+00 -0.404899 -0.932315 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074822 Vib (Bot) 7 0.311863D+00 -0.506036 -1.165190 Vib (V=0) 0.512242D+01 0.709475 1.633627 Vib (V=0) 1 0.164241D+01 0.215481 0.496163 Vib (V=0) 2 0.137831D+01 0.139346 0.320855 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001760 0.000025574 0.000013251 2 6 -0.000016226 -0.000000245 -0.000034095 3 1 -0.000004332 -0.000000360 -0.000007095 4 1 0.000002410 -0.000006379 -0.000000758 5 1 0.000005198 -0.000000144 0.000007466 6 6 0.000001123 -0.000024757 0.000013954 7 1 0.000002431 0.000006049 -0.000001011 8 1 -0.000004242 0.000000334 -0.000007561 9 6 -0.000001454 0.000024418 -0.000013924 10 6 0.000016486 0.000000736 0.000034274 11 1 0.000004220 -0.000000325 0.000007505 12 1 -0.000002308 -0.000005838 0.000001129 13 1 -0.000005196 0.000000043 -0.000007430 14 6 -0.000001990 -0.000025707 -0.000014330 15 1 -0.000002308 0.000006244 0.000000882 16 1 0.000004428 0.000000358 0.000007743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034274 RMS 0.000011917 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 --- -0.13816 0.00300 0.00952 0.01197 0.01294 Eigenvalues --- 0.01681 0.01963 0.02363 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04705 0.04983 0.05140 Eigenvalues --- 0.06650 0.06966 0.07657 0.08584 0.08922 Eigenvalues --- 0.08997 0.14202 0.15228 0.15233 0.15897 Eigenvalues --- 0.16168 0.19147 0.20999 0.27684 0.32603 Eigenvalues --- 0.41573 0.49399 0.61259 0.64809 0.80463 Eigenvalues --- 0.90079 0.90440 0.90914 1.02091 1.08373 Eigenvalues --- 1.09674 1.19445 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X6 X1 X14 Z1 1 -0.48153 -0.48153 0.48153 0.48153 -0.08756 Z14 Z9 Z6 Y2 Y10 1 -0.08756 0.08756 0.08756 -0.07124 -0.07124 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79595 0.00000 0.00000 -0.00005 -0.00005 -1.79601 Y1 2.30286 0.00003 0.00000 0.00004 0.00004 2.30290 Z1 0.48037 0.00001 0.00000 0.00003 0.00003 0.48040 X2 -2.70493 -0.00002 0.00000 -0.00004 -0.00004 -2.70497 Y2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z2 -0.49167 -0.00003 0.00000 -0.00001 -0.00001 -0.49168 X3 -1.53875 0.00000 0.00000 -0.00006 -0.00005 -1.53880 Y3 2.45642 0.00000 0.00000 0.00004 0.00004 2.45647 Z3 2.51558 -0.00001 0.00000 0.00001 0.00001 2.51559 X4 -2.47870 0.00000 0.00000 -0.00004 -0.00004 -2.47873 Y4 4.05393 -0.00001 0.00000 0.00000 0.00000 4.05394 Z4 -0.36194 0.00000 0.00000 -0.00001 -0.00001 -0.36195 X5 -3.44533 0.00001 0.00000 -0.00003 -0.00004 -3.44537 Y5 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z5 -2.41490 0.00001 0.00000 0.00003 0.00003 -2.41487 X6 -1.79590 0.00000 0.00000 -0.00006 -0.00006 -1.79595 Y6 -2.30291 -0.00002 0.00000 -0.00004 -0.00004 -2.30295 Z6 0.48037 0.00001 0.00000 0.00003 0.00003 0.48040 X7 -2.47860 0.00000 0.00000 -0.00004 -0.00004 -2.47864 Y7 -4.05399 0.00001 0.00000 0.00000 0.00000 -4.05400 Z7 -0.36194 0.00000 0.00000 -0.00001 -0.00001 -0.36195 X8 -1.53869 0.00000 0.00000 -0.00006 -0.00005 -1.53874 Y8 -2.45646 0.00000 0.00000 -0.00004 -0.00004 -2.45650 Z8 2.51558 -0.00001 0.00000 0.00001 0.00001 2.51559 X9 1.79590 0.00000 0.00000 0.00006 0.00005 1.79595 Y9 2.30291 0.00002 0.00000 0.00004 0.00004 2.30295 Z9 -0.48037 -0.00001 0.00000 -0.00003 -0.00003 -0.48040 X10 2.70493 0.00002 0.00000 0.00004 0.00004 2.70497 Y10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z10 0.49167 0.00003 0.00000 0.00001 0.00001 0.49168 X11 1.53869 0.00000 0.00000 0.00006 0.00005 1.53874 Y11 2.45646 0.00000 0.00000 0.00004 0.00004 2.45650 Z11 -2.51558 0.00001 0.00000 -0.00001 -0.00001 -2.51559 X12 2.47860 0.00000 0.00000 0.00004 0.00004 2.47864 Y12 4.05399 -0.00001 0.00000 0.00000 0.00000 4.05400 Z12 0.36194 0.00000 0.00000 0.00002 0.00001 0.36195 X13 3.44533 -0.00001 0.00000 0.00003 0.00004 3.44537 Y13 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Z13 2.41490 -0.00001 0.00000 -0.00003 -0.00003 2.41487 X14 1.79596 0.00000 0.00000 0.00005 0.00005 1.79601 Y14 -2.30286 -0.00003 0.00000 -0.00004 -0.00004 -2.30290 Z14 -0.48037 -0.00001 0.00000 -0.00003 -0.00003 -0.48040 X15 2.47870 0.00000 0.00000 0.00004 0.00004 2.47873 Y15 -4.05393 0.00001 0.00000 0.00000 0.00000 -4.05394 Z15 0.36194 0.00000 0.00000 0.00001 0.00001 0.36195 X16 1.53875 0.00000 0.00000 0.00006 0.00005 1.53880 Y16 -2.45642 0.00000 0.00000 -0.00004 -0.00004 -2.45647 Z16 -2.51558 0.00001 0.00000 -0.00001 -0.00001 -2.51559 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.562632D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RB3LYP|6-31G(d)|C6H10|AMS111|26- Nov-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity genchk||Chair TS ReOpt Freq||0,1|C,-0.950378,1.218623,0.254201|C,-1.431388,-0.000017,-0 .260183|H,-0.81427,1.299884,1.331189|H,-1.311669,2.14525,-0.191532|H,- 1.823192,-0.00002,-1.277908|C,-0.950348,-1.218646,0.2542|H,-1.311618,- 2.145281,-0.191532|H,-0.81424,-1.299903,1.331189|C,0.950348,1.218646,- 0.254201|C,1.431388,0.000017,0.260183|H,0.81424,1.299902,-1.33119|H,1. 311618,2.145281,0.19153|H,1.823192,0.000022,1.277908|C,0.950379,-1.218 623,-0.2542|H,1.311669,-2.14525,0.191533|H,0.814271,-1.299884,-1.33118 9||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.151e-009|R MSF=1.192e-005|ZeroPoint=0.1420537|Thermal=0.1479743|Dipole=-0.0000003 ,0.0000003,0.|DipoleDeriv=0.2137342,-0.0457787,0.0457945,-0.1370786,0. 0522406,-0.0642471,-0.0795626,0.0786285,0.1129589,-0.6935752,-0.000007 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 20:54:32 2013.