Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. 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-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Endo\TS_Endo_B3LYP _Optimization.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) 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=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; -------------------------- TS_Endo_B3LYP_Optimization -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25457 1.35963 0.31597 C -0.81749 0.69755 1.43387 C -0.81707 -0.69855 1.43379 C -1.25317 -1.36072 0.31551 C 0.3456 -0.68558 -1.08508 C 1.45683 -1.14629 -0.22148 O 2.00296 0.00128 0.35153 C 1.45486 1.14774 -0.22205 C 0.34481 0.68471 -1.0857 C -2.37846 0.77914 -0.52268 C -2.3772 -0.78103 -0.52361 H -1.09425 2.41879 0.23862 H -0.27344 1.22572 2.19192 H -0.27298 -1.22651 2.19195 H -1.09257 -2.41988 0.23842 H -0.05706 -1.32578 -1.83511 O 1.8707 -2.23895 0.01306 O 1.86666 2.24122 0.01242 H -0.05959 1.32416 -1.83534 H -2.34232 1.16881 -1.53108 H -3.30862 1.12729 -0.08589 H -2.33939 -1.16937 -1.53246 H -3.30728 -1.13119 -0.08829 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 -1.254567 1.359625 0.315968 2 6 0 -0.817488 0.697554 1.433869 3 6 0 -0.817067 -0.698554 1.433787 4 6 0 -1.253172 -1.360723 0.315506 5 6 0 0.345600 -0.685582 -1.085081 6 6 0 1.456826 -1.146290 -0.221483 7 8 0 2.002961 0.001284 0.351530 8 6 0 1.454862 1.147741 -0.222054 9 6 0 0.344811 0.684708 -1.085703 10 6 0 -2.378460 0.779139 -0.522678 11 6 0 -2.377196 -0.781026 -0.523607 12 1 0 -1.094251 2.418792 0.238624 13 1 0 -0.273436 1.225717 2.191918 14 1 0 -0.272979 -1.226511 2.191952 15 1 0 -1.092573 -2.419879 0.238420 16 1 0 -0.057057 -1.325775 -1.835108 17 8 0 1.870702 -2.238954 0.013060 18 8 0 1.866663 2.241220 0.012421 19 1 0 -0.059587 1.324161 -1.835335 20 1 0 -2.342322 1.168810 -1.531078 21 1 0 -3.308622 1.127289 -0.085886 22 1 0 -2.339387 -1.169368 -1.532455 23 1 0 -3.307281 -1.131190 -0.088289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.382651 1.396108 0.000000 4 C 2.720348 2.382658 1.370842 0.000000 5 C 2.950652 3.100153 2.774285 2.230142 0.000000 6 C 3.730967 3.363399 2.847977 2.770998 1.480836 7 O 3.529567 3.100191 3.100582 3.529697 2.298365 8 C 2.770445 2.847512 3.363373 3.730256 2.310054 9 C 2.231189 2.774770 3.100194 2.949699 1.370290 10 C 1.517704 2.504270 2.906765 2.558874 3.143598 11 C 2.558822 2.906992 2.504435 1.517758 2.781723 12 H 1.074020 2.113733 3.350088 3.783636 3.669128 13 H 2.121259 1.072188 2.138485 3.342226 3.843825 14 H 3.342294 2.138506 1.072187 2.121283 3.378489 15 H 3.783769 3.350098 2.113709 1.074032 2.613003 16 H 3.643149 3.918970 3.414190 2.461108 1.065139 17 O 4.775859 4.227073 3.408137 3.259042 2.438199 18 O 3.257519 3.407064 4.226696 4.774853 3.476250 19 H 2.461166 3.413905 3.918202 3.641341 2.183146 20 H 2.152022 3.367211 3.821502 3.315819 3.295847 21 H 2.105851 2.949589 3.442522 3.252106 4.199789 22 H 3.315012 3.821080 3.367152 2.152078 2.764660 23 H 3.252878 3.443884 2.950433 2.105968 3.812571 6 7 8 9 10 6 C 0.000000 7 O 1.394107 0.000000 8 C 2.294032 1.394193 0.000000 9 C 2.309980 2.298297 1.480710 0.000000 10 C 4.302024 4.534992 3.862719 2.782466 0.000000 11 C 3.863214 4.534716 4.300668 3.142236 1.560166 12 H 4.407891 3.930625 2.885441 2.613769 2.217484 13 H 3.800622 3.173050 2.969908 3.379012 3.464042 14 H 2.970409 3.174041 3.801307 3.844144 3.978052 15 H 2.886689 3.931559 4.407876 3.668492 3.530792 16 H 2.219874 3.284227 3.317548 2.182922 3.397359 17 O 1.191729 2.269520 3.420220 3.476122 5.239397 18 O 3.420220 2.269556 1.191744 2.438163 4.521624 19 H 3.317703 3.284279 2.219765 1.065076 2.719796 20 H 4.637699 4.877378 4.016540 2.766477 1.081675 21 H 5.281765 5.447213 4.765474 3.813540 1.084987 22 H 4.016269 4.876045 4.634919 3.292735 2.194961 23 H 4.765992 5.447441 5.281044 4.198821 2.168123 11 12 13 14 15 11 C 0.000000 12 H 3.530691 0.000000 13 H 3.978304 2.431568 0.000000 14 H 3.464166 4.216422 2.452228 0.000000 15 H 2.217381 4.838671 4.216338 2.431491 0.000000 16 H 2.720263 4.404307 4.772198 4.034066 2.562982 17 O 4.523075 5.525977 4.620465 3.219935 2.977334 18 O 5.237522 2.974846 3.218925 4.620994 5.525758 19 H 3.394666 2.563211 4.034128 4.771845 4.402880 20 H 2.195011 2.500396 4.259604 4.886788 4.191859 21 H 2.168137 2.583936 3.796108 4.465876 4.195050 22 H 1.081672 4.190701 4.886260 4.259638 2.500864 23 H 1.084977 4.196039 4.467502 3.796785 2.583097 16 17 18 19 20 16 H 0.000000 17 O 2.822388 0.000000 18 O 4.453933 4.480176 0.000000 19 H 2.649937 4.454028 2.822346 0.000000 20 H 3.396737 5.634429 4.609556 2.308156 0.000000 21 H 4.432829 6.177927 5.294722 3.695343 1.738977 22 H 2.307616 4.610584 5.631129 3.392184 2.338180 23 H 3.695023 5.296123 6.176811 4.430399 2.881456 21 22 23 21 H 0.000000 22 H 2.882119 0.000000 23 H 2.258481 1.738934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -1.254567 1.359625 0.315968 2 6 0 -0.817488 0.697554 1.433869 3 6 0 -0.817067 -0.698554 1.433787 4 6 0 -1.253172 -1.360723 0.315506 5 6 0 0.345600 -0.685582 -1.085081 6 6 0 1.456826 -1.146290 -0.221483 7 8 0 2.002961 0.001284 0.351530 8 6 0 1.454862 1.147741 -0.222054 9 6 0 0.344811 0.684708 -1.085703 10 6 0 -2.378460 0.779139 -0.522678 11 6 0 -2.377196 -0.781026 -0.523607 12 1 0 -1.094251 2.418792 0.238624 13 1 0 -0.273436 1.225717 2.191918 14 1 0 -0.272979 -1.226511 2.191952 15 1 0 -1.092573 -2.419879 0.238420 16 1 0 -0.057057 -1.325775 -1.835108 17 8 0 1.870702 -2.238954 0.013060 18 8 0 1.866663 2.241220 0.012421 19 1 0 -0.059587 1.324161 -1.835335 20 1 0 -2.342322 1.168810 -1.531078 21 1 0 -3.308622 1.127289 -0.085886 22 1 0 -2.339387 -1.169368 -1.532455 23 1 0 -3.307281 -1.131190 -0.088289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365875 0.8949852 0.6724853 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6742280644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 215 RedAO= T EigKep= 7.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. 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) = -612.678796305 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D+02 7.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D+01 6.59D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-03 1.46D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.68D-06 5.37D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-09 1.43D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.92D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 106.60 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) (A) (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) (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 -- -19.20012 -19.14577 -19.14574 -10.32303 -10.32300 Alpha occ. eigenvalues -- -10.22635 -10.22633 -10.21996 -10.21930 -10.21327 Alpha occ. eigenvalues -- -10.21309 -10.20291 -10.20237 -1.12526 -1.06313 Alpha occ. eigenvalues -- -1.02431 -0.87757 -0.81782 -0.77427 -0.77397 Alpha occ. eigenvalues -- -0.68649 -0.64474 -0.62462 -0.61848 -0.57773 Alpha occ. eigenvalues -- -0.53885 -0.50471 -0.49857 -0.49308 -0.47308 Alpha occ. eigenvalues -- -0.46296 -0.44650 -0.44174 -0.43781 -0.42890 Alpha occ. eigenvalues -- -0.41871 -0.40370 -0.38767 -0.38452 -0.36510 Alpha occ. eigenvalues -- -0.35728 -0.34462 -0.31848 -0.29897 -0.27373 Alpha occ. eigenvalues -- -0.26674 -0.24335 Alpha virt. eigenvalues -- -0.06089 -0.04632 0.02063 0.05585 0.06115 Alpha virt. eigenvalues -- 0.10098 0.10816 0.11093 0.12748 0.14260 Alpha virt. eigenvalues -- 0.14528 0.15839 0.16910 0.17935 0.18460 Alpha virt. eigenvalues -- 0.20349 0.21532 0.22561 0.22941 0.25528 Alpha virt. eigenvalues -- 0.27805 0.28805 0.31083 0.32829 0.39855 Alpha virt. eigenvalues -- 0.40596 0.42739 0.45268 0.45844 0.46936 Alpha virt. eigenvalues -- 0.48035 0.50265 0.52595 0.53950 0.54489 Alpha virt. eigenvalues -- 0.55808 0.57487 0.57535 0.59764 0.62462 Alpha virt. eigenvalues -- 0.62697 0.64267 0.64697 0.66672 0.68618 Alpha virt. eigenvalues -- 0.70152 0.72332 0.74237 0.75655 0.77070 Alpha virt. eigenvalues -- 0.77646 0.79499 0.82722 0.82775 0.82981 Alpha virt. eigenvalues -- 0.83648 0.84136 0.85757 0.86612 0.87009 Alpha virt. eigenvalues -- 0.87348 0.88525 0.89917 0.91342 0.92897 Alpha virt. eigenvalues -- 0.94563 0.95797 0.98229 1.01233 1.03292 Alpha virt. eigenvalues -- 1.04823 1.05218 1.08238 1.08718 1.08996 Alpha virt. eigenvalues -- 1.16697 1.19176 1.19326 1.20778 1.25734 Alpha virt. eigenvalues -- 1.26640 1.31708 1.35513 1.37427 1.39640 Alpha virt. eigenvalues -- 1.40976 1.41256 1.44121 1.45398 1.50025 Alpha virt. eigenvalues -- 1.50189 1.54528 1.55765 1.63001 1.63836 Alpha virt. eigenvalues -- 1.69661 1.72678 1.73080 1.73210 1.76789 Alpha virt. eigenvalues -- 1.77720 1.78456 1.80345 1.80744 1.82742 Alpha virt. eigenvalues -- 1.83020 1.86533 1.87436 1.88528 1.91520 Alpha virt. eigenvalues -- 1.94683 1.96773 1.98752 1.99838 2.02908 Alpha virt. eigenvalues -- 2.05479 2.07362 2.08565 2.11041 2.11290 Alpha virt. eigenvalues -- 2.16899 2.17743 2.23082 2.24158 2.26396 Alpha virt. eigenvalues -- 2.28476 2.30741 2.30886 2.32965 2.38380 Alpha virt. eigenvalues -- 2.38962 2.40797 2.43362 2.44406 2.49144 Alpha virt. eigenvalues -- 2.53790 2.59467 2.60497 2.64413 2.65623 Alpha virt. eigenvalues -- 2.67072 2.68256 2.68766 2.71284 2.71686 Alpha virt. eigenvalues -- 2.74813 2.83324 2.86119 2.91359 2.95361 Alpha virt. eigenvalues -- 3.00603 3.05988 3.12771 3.15999 3.24914 Alpha virt. eigenvalues -- 4.08159 4.12826 4.12847 4.18893 4.30744 Alpha virt. eigenvalues -- 4.39465 4.43080 4.43877 4.55004 4.57070 Alpha virt. eigenvalues -- 4.58305 4.76299 4.95199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993823 0.554670 -0.041916 -0.022912 -0.021727 0.000462 2 C 0.554670 4.893718 0.512916 -0.041887 -0.035199 -0.001486 3 C -0.041916 0.512916 4.893786 0.554628 -0.004957 -0.003515 4 C -0.022912 -0.041887 0.554628 4.993786 0.100458 -0.007187 5 C -0.021727 -0.035199 -0.004957 0.100458 5.410233 0.324570 6 C 0.000462 -0.001486 -0.003515 -0.007187 0.324570 4.298675 7 O -0.003221 0.004742 0.004748 -0.003216 -0.103915 0.214000 8 C -0.007145 -0.003507 -0.001484 0.000462 -0.028789 -0.025397 9 C 0.100321 -0.004904 -0.035262 -0.021784 0.372187 -0.028804 10 C 0.372978 -0.029766 -0.030172 -0.030933 -0.011853 0.000175 11 C -0.030920 -0.030192 -0.029745 0.372968 -0.013952 0.000706 12 H 0.365946 -0.039548 0.007295 0.000234 0.001776 -0.000022 13 H -0.050187 0.375395 -0.047161 0.006151 -0.000044 -0.000083 14 H 0.006153 -0.047160 0.375392 -0.050187 0.000655 0.002221 15 H 0.000235 0.007296 -0.039558 0.365966 -0.015551 -0.000308 16 H 0.000908 0.000776 0.000444 -0.009810 0.358403 -0.027172 17 O 0.000038 0.000199 -0.003766 -0.003769 -0.075325 0.617691 18 O -0.003798 -0.003779 0.000200 0.000039 0.003769 0.000223 19 H -0.009783 0.000439 0.000776 0.000906 -0.032111 0.004034 20 H -0.033866 0.003521 0.000858 0.001370 0.001258 -0.000026 21 H -0.034790 -0.005937 0.001858 0.001431 0.000251 0.000003 22 H 0.001362 0.000860 0.003517 -0.033888 -0.005470 0.000332 23 H 0.001438 0.001852 -0.005918 -0.034763 0.002319 -0.000034 7 8 9 10 11 12 1 C -0.003221 -0.007145 0.100321 0.372978 -0.030920 0.365946 2 C 0.004742 -0.003507 -0.004904 -0.029766 -0.030192 -0.039548 3 C 0.004748 -0.001484 -0.035262 -0.030172 -0.029745 0.007295 4 C -0.003216 0.000462 -0.021784 -0.030933 0.372968 0.000234 5 C -0.103915 -0.028789 0.372187 -0.011853 -0.013952 0.001776 6 C 0.214000 -0.025397 -0.028804 0.000175 0.000706 -0.000022 7 O 8.374955 0.213917 -0.103881 -0.000004 -0.000004 0.000124 8 C 0.213917 4.298557 0.324784 0.000698 0.000174 -0.000307 9 C -0.103881 0.324784 5.409861 -0.013891 -0.011886 -0.015546 10 C -0.000004 0.000698 -0.013891 5.059685 0.330902 -0.046216 11 C -0.000004 0.000174 -0.011886 0.330902 5.059739 0.004786 12 H 0.000124 -0.000307 -0.015546 -0.046216 0.004786 0.559007 13 H -0.000615 0.002219 0.000662 0.005460 -0.000088 -0.007289 14 H -0.000614 -0.000083 -0.000044 -0.000088 0.005460 -0.000137 15 H 0.000123 -0.000023 0.001782 0.004786 -0.046222 -0.000004 16 H 0.002924 0.004030 -0.032103 -0.000518 -0.003543 -0.000051 17 O -0.064979 0.000223 0.003766 -0.000001 0.000138 0.000000 18 O -0.064977 0.617627 -0.075342 0.000139 -0.000001 0.003989 19 H 0.002927 -0.027182 0.358403 -0.003517 -0.000520 -0.000371 20 H 0.000001 0.000330 -0.005457 0.366316 -0.029775 -0.001220 21 H 0.000000 -0.000033 0.002316 0.375637 -0.031895 -0.000658 22 H 0.000001 -0.000026 0.001265 -0.029778 0.366291 -0.000151 23 H 0.000000 0.000003 0.000253 -0.031881 0.375635 -0.000103 13 14 15 16 17 18 1 C -0.050187 0.006153 0.000235 0.000908 0.000038 -0.003798 2 C 0.375395 -0.047160 0.007296 0.000776 0.000199 -0.003779 3 C -0.047161 0.375392 -0.039558 0.000444 -0.003766 0.000200 4 C 0.006151 -0.050187 0.365966 -0.009810 -0.003769 0.000039 5 C -0.000044 0.000655 -0.015551 0.358403 -0.075325 0.003769 6 C -0.000083 0.002221 -0.000308 -0.027172 0.617691 0.000223 7 O -0.000615 -0.000614 0.000123 0.002924 -0.064979 -0.064977 8 C 0.002219 -0.000083 -0.000023 0.004030 0.000223 0.617627 9 C 0.000662 -0.000044 0.001782 -0.032103 0.003766 -0.075342 10 C 0.005460 -0.000088 0.004786 -0.000518 -0.000001 0.000139 11 C -0.000088 0.005460 -0.046222 -0.003543 0.000138 -0.000001 12 H -0.007289 -0.000137 -0.000004 -0.000051 0.000000 0.003989 13 H 0.558439 -0.006770 -0.000137 0.000009 0.000002 0.000665 14 H -0.006770 0.558475 -0.007290 -0.000099 0.000663 0.000002 15 H -0.000137 -0.007290 0.559096 -0.000378 0.003961 0.000000 16 H 0.000009 -0.000099 -0.000378 0.529897 0.000379 -0.000037 17 O 0.000002 0.000663 0.003961 0.000379 7.975894 -0.000026 18 O 0.000665 0.000002 0.000000 -0.000037 -0.000026 7.976089 19 H -0.000099 0.000009 -0.000051 -0.002853 -0.000037 0.000376 20 H -0.000161 0.000014 -0.000150 -0.000221 0.000000 0.000006 21 H -0.000119 0.000000 -0.000103 0.000010 0.000000 -0.000002 22 H 0.000014 -0.000161 -0.001206 0.004592 0.000006 0.000000 23 H 0.000000 -0.000119 -0.000668 0.000103 -0.000002 0.000000 19 20 21 22 23 1 C -0.009783 -0.033866 -0.034790 0.001362 0.001438 2 C 0.000439 0.003521 -0.005937 0.000860 0.001852 3 C 0.000776 0.000858 0.001858 0.003517 -0.005918 4 C 0.000906 0.001370 0.001431 -0.033888 -0.034763 5 C -0.032111 0.001258 0.000251 -0.005470 0.002319 6 C 0.004034 -0.000026 0.000003 0.000332 -0.000034 7 O 0.002927 0.000001 0.000000 0.000001 0.000000 8 C -0.027182 0.000330 -0.000033 -0.000026 0.000003 9 C 0.358403 -0.005457 0.002316 0.001265 0.000253 10 C -0.003517 0.366316 0.375637 -0.029778 -0.031881 11 C -0.000520 -0.029775 -0.031895 0.366291 0.375635 12 H -0.000371 -0.001220 -0.000658 -0.000151 -0.000103 13 H -0.000099 -0.000161 -0.000119 0.000014 0.000000 14 H 0.000009 0.000014 0.000000 -0.000161 -0.000119 15 H -0.000051 -0.000150 -0.000103 -0.001206 -0.000668 16 H -0.002853 -0.000221 0.000010 0.004592 0.000103 17 O -0.000037 0.000000 0.000000 0.000006 -0.000002 18 O 0.000376 0.000006 -0.000002 0.000000 0.000000 19 H 0.529929 0.004585 0.000102 -0.000222 0.000010 20 H 0.004585 0.583620 -0.037335 -0.009458 0.004314 21 H 0.000102 -0.037335 0.567642 0.004323 -0.011492 22 H -0.000222 -0.009458 0.004323 0.583688 -0.037343 23 H 0.000010 0.004314 -0.011492 -0.037343 0.567625 Mulliken charges: 1 1 C -0.138069 2 C -0.113017 3 C -0.112965 4 C -0.138062 5 C -0.226987 6 C 0.630943 7 O -0.473036 8 C 0.630951 9 C -0.226695 10 C -0.288157 11 C -0.288056 12 H 0.168463 13 H 0.163738 14 H 0.163709 15 H 0.168401 16 H 0.174312 17 O -0.455055 18 O -0.455162 19 H 0.174250 20 H 0.151477 21 H 0.168791 22 H 0.151456 23 H 0.168771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030394 2 C 0.050720 3 C 0.050744 4 C 0.030338 5 C -0.052676 6 C 0.630943 7 O -0.473036 8 C 0.630951 9 C -0.052445 10 C 0.032111 11 C 0.032171 17 O -0.455055 18 O -0.455162 APT charges: 1 1 C 0.108441 2 C -0.102743 3 C -0.102634 4 C 0.108179 5 C -0.148484 6 C 1.098885 7 O -0.767555 8 C 1.099184 9 C -0.149325 10 C 0.073345 11 C 0.073406 12 H 0.007960 13 H 0.049442 14 H 0.049415 15 H 0.007913 16 H 0.048619 17 O -0.711887 18 O -0.711969 19 H 0.048746 20 H -0.017389 21 H -0.022090 22 H -0.017394 23 H -0.022064 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116401 2 C -0.053301 3 C -0.053219 4 C 0.116092 5 C -0.099865 6 C 1.098885 7 O -0.767555 8 C 1.099184 9 C -0.100579 10 C 0.033865 11 C 0.033948 17 O -0.711887 18 O -0.711969 Electronic spatial extent (au): = 1856.2021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6738 Y= -0.0046 Z= -1.5352 Tot= 5.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3301 YY= -81.9349 ZZ= -69.4136 XY= 0.0022 XZ= -0.4797 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1039 YY= -4.7086 ZZ= 7.8126 XY= 0.0022 XZ= -0.4797 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0071 YYY= -0.0520 ZZZ= 0.9968 XYY= -26.2422 XXY= 0.0382 XXZ= -8.5201 XZZ= 7.8552 YZZ= 0.0016 YYZ= -1.1134 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.0371 YYYY= -841.8044 ZZZZ= -365.5311 XXXY= 0.1185 XXXZ= -6.2680 YYYX= -0.0406 YYYZ= 0.0116 ZZZX= 16.0668 ZZZY= 0.0027 XXYY= -377.1926 XXZZ= -268.0359 YYZZ= -181.5486 XXYZ= 0.0010 YYXZ= 1.4677 ZZXY= -0.0191 N-N= 8.246742280644D+02 E-N=-3.077077602069D+03 KE= 6.076192772329D+02 Exact polarizability: 111.816 -0.012 117.725 -0.998 -0.002 90.266 Approx polarizability: 172.681 -0.037 224.614 -13.070 -0.019 165.989 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 --- -461.6237 -104.7199 -74.2569 -68.1933 -62.9847 -0.0010 Low frequencies --- -0.0010 -0.0004 97.0587 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.8033850 19.7277550 8.8083735 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 -- -461.5046 -90.0300 95.9141 Red. masses -- 6.6548 2.7517 3.5266 Frc consts -- 0.8351 0.0131 0.0191 IR Inten -- 0.4254 0.7486 0.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.09 -0.24 0.05 -0.01 0.08 0.05 0.04 -0.11 2 6 -0.01 -0.05 0.03 0.05 -0.08 0.03 0.05 0.13 -0.06 3 6 -0.01 0.05 0.03 -0.05 -0.08 -0.03 -0.05 0.13 0.06 4 6 0.25 0.09 -0.24 -0.05 -0.01 -0.08 -0.05 0.04 0.11 5 6 -0.24 -0.07 0.24 0.02 -0.06 0.03 0.01 -0.07 0.01 6 6 -0.03 -0.01 0.01 0.02 0.01 0.06 0.04 -0.05 -0.04 7 8 0.00 0.00 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 8 6 -0.03 0.01 0.01 -0.02 0.01 -0.06 -0.04 -0.05 0.04 9 6 -0.24 0.07 0.24 -0.02 -0.06 -0.03 -0.01 -0.07 -0.01 10 6 0.01 0.00 -0.01 -0.04 0.08 0.14 -0.07 0.01 0.07 11 6 0.01 0.00 -0.01 0.04 0.08 -0.14 0.07 0.01 -0.07 12 1 0.13 -0.06 -0.12 0.12 -0.01 0.11 0.09 0.03 -0.22 13 1 -0.25 0.01 0.15 0.11 -0.16 0.04 0.11 0.17 -0.13 14 1 -0.25 -0.02 0.15 -0.11 -0.16 -0.04 -0.11 0.17 0.13 15 1 0.13 0.06 -0.12 -0.12 -0.01 -0.11 -0.09 0.03 0.22 16 1 0.19 0.08 -0.13 0.07 -0.10 0.04 -0.02 -0.09 0.04 17 8 0.02 0.00 -0.01 0.03 0.02 0.12 0.14 -0.04 -0.14 18 8 0.02 0.00 -0.01 -0.03 0.02 -0.12 -0.14 -0.04 0.14 19 1 0.19 -0.08 -0.13 -0.07 -0.10 -0.04 0.02 -0.09 -0.04 20 1 -0.14 0.00 -0.01 -0.25 0.28 0.21 -0.35 0.11 0.10 21 1 0.10 0.02 0.17 0.02 -0.06 0.39 0.01 -0.12 0.34 22 1 -0.14 0.00 -0.01 0.25 0.28 -0.21 0.35 0.11 -0.10 23 1 0.10 -0.02 0.18 -0.02 -0.06 -0.39 -0.01 -0.12 -0.34 4 5 6 A A A Frequencies -- 125.2793 127.7263 164.2496 Red. masses -- 3.1302 7.2972 11.3128 Frc consts -- 0.0289 0.0701 0.1798 IR Inten -- 1.7825 5.9698 0.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.01 0.14 -0.01 -0.07 0.08 0.00 -0.03 2 6 0.02 -0.06 0.02 0.23 -0.01 -0.10 0.16 0.00 -0.06 3 6 -0.04 -0.06 -0.01 0.23 0.00 -0.10 0.16 0.00 -0.06 4 6 -0.10 -0.01 -0.01 0.12 0.01 -0.07 0.08 0.00 -0.03 5 6 0.00 -0.08 0.03 0.03 -0.01 -0.14 0.01 0.00 -0.10 6 6 0.06 -0.01 0.01 -0.07 -0.01 -0.01 -0.11 0.01 0.05 7 8 0.00 0.02 0.00 -0.05 0.00 -0.06 -0.52 0.00 0.48 8 6 -0.05 -0.01 -0.01 -0.08 0.01 -0.01 -0.11 -0.01 0.05 9 6 -0.01 -0.08 -0.02 0.03 0.00 -0.14 0.01 0.00 -0.10 10 6 0.12 0.10 -0.09 0.04 0.01 0.06 0.02 0.00 0.05 11 6 -0.12 0.10 0.08 0.02 0.01 0.07 0.02 0.00 0.05 12 1 0.20 -0.02 0.04 0.17 -0.02 -0.10 0.06 0.00 -0.04 13 1 0.04 -0.10 0.04 0.34 -0.01 -0.17 0.22 0.00 -0.10 14 1 -0.06 -0.10 -0.02 0.33 -0.01 -0.18 0.22 0.00 -0.10 15 1 -0.21 -0.02 -0.04 0.14 0.01 -0.11 0.07 0.00 -0.04 16 1 0.02 -0.12 0.05 0.04 -0.02 -0.14 0.12 0.01 -0.17 17 8 0.17 0.03 -0.03 -0.25 -0.03 0.23 0.12 0.05 -0.17 18 8 -0.16 0.02 0.01 -0.27 0.03 0.23 0.12 -0.05 -0.17 19 1 -0.03 -0.12 -0.04 0.04 0.00 -0.15 0.12 -0.01 -0.17 20 1 0.36 -0.02 -0.13 -0.07 0.00 0.05 -0.06 0.00 0.05 21 1 0.09 0.31 -0.30 0.10 0.02 0.17 0.06 0.00 0.14 22 1 -0.35 -0.02 0.12 -0.13 -0.01 0.07 -0.07 0.00 0.05 23 1 -0.10 0.31 0.29 0.08 0.03 0.22 0.06 0.00 0.14 7 8 9 A A A Frequencies -- 174.1826 234.8045 352.1020 Red. masses -- 5.4566 3.8159 3.0060 Frc consts -- 0.0975 0.1240 0.2196 IR Inten -- 0.1943 2.8305 0.0712 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.14 -0.18 0.09 0.01 0.10 -0.08 0.01 0.05 2 6 0.10 -0.07 -0.07 -0.05 0.00 0.14 0.17 0.00 -0.06 3 6 -0.10 -0.07 0.07 -0.05 0.00 0.15 0.17 0.00 -0.06 4 6 -0.26 -0.14 0.18 0.09 -0.01 0.10 -0.08 -0.01 0.05 5 6 0.07 0.11 -0.10 -0.03 0.01 -0.04 -0.10 0.00 0.15 6 6 -0.04 0.06 -0.04 -0.06 0.00 -0.04 -0.03 0.00 0.05 7 8 0.00 0.07 0.00 -0.07 0.00 -0.02 0.04 0.00 0.01 8 6 0.04 0.06 0.04 -0.06 0.00 -0.04 -0.03 0.00 0.05 9 6 -0.07 0.11 0.10 -0.03 -0.01 -0.04 -0.10 0.00 0.15 10 6 0.07 -0.07 0.00 0.22 0.00 -0.08 0.03 -0.01 -0.10 11 6 -0.07 -0.07 0.00 0.22 0.00 -0.08 0.03 0.01 -0.10 12 1 0.28 -0.14 -0.21 0.11 0.00 0.12 -0.15 0.02 0.08 13 1 0.18 -0.08 -0.12 -0.19 0.00 0.25 0.36 0.02 -0.21 14 1 -0.18 -0.08 0.12 -0.19 0.00 0.25 0.36 -0.02 -0.21 15 1 -0.28 -0.14 0.21 0.11 0.00 0.12 -0.15 -0.02 0.08 16 1 -0.04 0.13 -0.05 -0.08 -0.01 0.00 -0.09 0.00 0.15 17 8 -0.08 0.06 0.01 -0.11 -0.02 -0.05 -0.03 -0.01 -0.04 18 8 0.08 0.06 -0.01 -0.11 0.02 -0.05 -0.03 0.01 -0.04 19 1 0.04 0.13 0.05 -0.08 0.01 0.00 -0.10 0.00 0.15 20 1 -0.09 -0.09 -0.01 0.40 -0.01 -0.07 0.24 -0.01 -0.10 21 1 0.19 0.01 0.19 0.13 -0.01 -0.26 -0.06 0.02 -0.31 22 1 0.09 -0.09 0.01 0.40 0.01 -0.07 0.24 0.01 -0.10 23 1 -0.19 0.01 -0.19 0.13 0.01 -0.26 -0.06 -0.02 -0.32 10 11 12 A A A Frequencies -- 395.7175 404.0159 525.0465 Red. masses -- 9.7476 6.3380 2.7158 Frc consts -- 0.8993 0.6095 0.4411 IR Inten -- 8.2449 1.0602 0.8029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.03 0.03 0.12 -0.01 -0.01 2 6 0.04 0.00 0.03 0.11 -0.03 -0.03 -0.15 0.07 0.15 3 6 0.04 0.00 0.03 -0.11 -0.03 0.03 0.15 0.07 -0.15 4 6 -0.03 0.00 0.06 -0.02 -0.03 -0.03 -0.12 -0.01 0.01 5 6 -0.18 -0.02 -0.09 -0.25 -0.01 0.29 -0.01 -0.01 0.03 6 6 -0.08 0.02 -0.10 -0.12 0.08 0.13 -0.01 0.00 0.03 7 8 -0.22 0.00 -0.24 0.00 0.06 0.00 0.00 0.00 0.00 8 6 -0.08 -0.02 -0.10 0.12 0.08 -0.13 0.01 0.00 -0.03 9 6 -0.18 0.02 -0.09 0.24 -0.01 -0.29 0.01 -0.01 -0.03 10 6 0.05 0.00 -0.05 0.04 -0.09 0.02 0.09 -0.06 0.04 11 6 0.05 0.00 -0.05 -0.04 -0.09 -0.02 -0.09 -0.06 -0.04 12 1 -0.09 0.01 0.11 0.03 -0.04 -0.04 -0.05 0.02 -0.01 13 1 0.05 0.02 0.01 0.25 -0.08 -0.09 -0.44 0.06 0.35 14 1 0.05 -0.01 0.01 -0.25 -0.08 0.09 0.44 0.06 -0.35 15 1 -0.09 -0.01 0.11 -0.03 -0.04 0.04 0.05 0.02 0.01 16 1 -0.28 0.03 -0.09 -0.17 -0.14 0.35 -0.05 -0.05 0.09 17 8 0.27 0.22 0.26 -0.05 0.06 -0.13 0.00 0.00 -0.01 18 8 0.27 -0.23 0.26 0.05 0.05 0.13 0.00 0.00 0.01 19 1 -0.28 -0.03 -0.08 0.17 -0.13 -0.35 0.05 -0.05 -0.09 20 1 0.19 -0.01 -0.05 0.03 -0.08 0.03 -0.05 -0.01 0.06 21 1 -0.02 0.01 -0.20 0.04 -0.08 0.02 0.18 -0.02 0.21 22 1 0.19 0.01 -0.05 -0.03 -0.08 -0.03 0.05 -0.01 -0.06 23 1 -0.02 -0.01 -0.20 -0.04 -0.08 -0.02 -0.18 -0.02 -0.21 13 14 15 A A A Frequencies -- 538.2915 582.9457 584.6041 Red. masses -- 4.5345 4.5130 5.4688 Frc consts -- 0.7741 0.9036 1.1012 IR Inten -- 0.0519 5.8303 0.3174 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.14 0.01 0.03 0.06 0.02 0.31 -0.01 2 6 0.18 0.14 0.09 0.07 0.06 0.04 -0.10 0.02 -0.19 3 6 -0.18 0.14 -0.09 -0.07 0.06 -0.05 -0.10 -0.03 -0.19 4 6 -0.03 0.06 -0.14 0.00 0.01 -0.06 0.02 -0.31 -0.01 5 6 -0.03 0.05 -0.07 0.20 -0.11 0.02 -0.06 0.02 0.05 6 6 -0.01 -0.05 -0.05 0.15 0.10 0.07 -0.05 0.05 0.05 7 8 0.00 -0.06 0.00 0.00 0.12 0.00 0.04 0.00 -0.01 8 6 0.01 -0.05 0.05 -0.15 0.10 -0.07 -0.05 -0.06 0.05 9 6 0.03 0.05 0.07 -0.20 -0.11 -0.02 -0.05 -0.02 0.05 10 6 0.11 -0.17 0.08 0.04 -0.04 0.02 0.16 0.06 0.10 11 6 -0.11 -0.17 -0.08 -0.03 -0.05 -0.02 0.16 -0.06 0.10 12 1 -0.08 0.06 -0.09 0.02 0.02 -0.07 0.15 0.29 -0.01 13 1 0.34 -0.02 0.08 0.16 -0.01 0.03 -0.02 -0.23 -0.07 14 1 -0.34 -0.02 -0.08 -0.16 0.00 -0.03 -0.01 0.23 -0.07 15 1 0.08 0.06 0.09 -0.01 0.00 0.07 0.15 -0.29 -0.02 16 1 -0.04 0.19 -0.19 0.41 -0.33 0.09 -0.16 -0.03 0.16 17 8 0.07 0.01 0.07 -0.14 -0.05 -0.10 0.00 0.07 -0.01 18 8 -0.07 0.01 -0.07 0.14 -0.06 0.10 -0.01 -0.07 -0.02 19 1 0.04 0.19 0.19 -0.42 -0.33 -0.08 -0.14 0.05 0.16 20 1 0.27 -0.14 0.10 0.15 -0.05 0.03 -0.10 -0.02 0.06 21 1 0.06 -0.12 -0.08 -0.01 -0.01 -0.10 0.13 -0.13 0.20 22 1 -0.27 -0.14 -0.10 -0.16 -0.05 -0.02 -0.09 0.03 0.06 23 1 -0.06 -0.11 0.08 0.01 0.00 0.11 0.13 0.13 0.19 16 17 18 A A A Frequencies -- 623.0445 681.6340 715.2085 Red. masses -- 8.1456 1.1899 3.4148 Frc consts -- 1.8630 0.3257 1.0292 IR Inten -- 3.5235 29.6893 0.7381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 2 6 0.01 0.00 0.06 -0.07 0.01 0.03 0.03 -0.01 -0.03 3 6 0.01 0.00 0.06 -0.07 -0.01 0.03 0.03 0.01 -0.03 4 6 0.02 0.11 -0.01 0.01 0.03 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.04 -0.06 0.00 0.01 0.02 -0.03 0.00 0.05 6 6 -0.04 0.32 0.08 0.02 -0.01 -0.02 0.19 0.07 -0.20 7 8 0.20 0.00 0.08 -0.02 0.00 0.01 -0.04 0.00 0.15 8 6 -0.04 -0.32 0.08 0.02 0.01 -0.02 0.19 -0.07 -0.20 9 6 0.00 -0.04 -0.06 0.00 -0.01 0.02 -0.03 0.00 0.05 10 6 -0.04 -0.01 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 11 6 -0.04 0.01 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.01 12 1 0.15 -0.14 -0.12 0.36 -0.10 -0.25 -0.19 0.05 0.13 13 1 0.10 0.06 -0.04 0.39 -0.06 -0.24 -0.22 0.03 0.12 14 1 0.10 -0.06 -0.04 0.39 0.06 -0.24 -0.22 -0.04 0.12 15 1 0.15 0.14 -0.12 0.36 0.10 -0.25 -0.19 -0.05 0.13 16 1 0.29 -0.27 0.04 -0.22 -0.01 0.16 -0.41 -0.07 0.32 17 8 -0.09 0.33 -0.07 0.00 -0.01 0.01 -0.06 0.03 0.04 18 8 -0.09 -0.33 -0.07 0.00 0.01 0.01 -0.06 -0.03 0.04 19 1 0.29 0.27 0.04 -0.22 0.01 0.16 -0.41 0.07 0.32 20 1 0.01 0.02 -0.01 0.03 0.00 0.00 -0.07 0.02 -0.01 21 1 -0.02 0.03 -0.01 -0.01 0.01 -0.03 0.02 -0.01 0.04 22 1 0.01 -0.02 -0.01 0.03 0.00 0.00 -0.07 -0.02 -0.01 23 1 -0.02 -0.03 -0.01 -0.01 -0.01 -0.03 0.02 0.01 0.04 19 20 21 A A A Frequencies -- 722.1992 749.8224 755.7329 Red. masses -- 7.5144 7.9696 1.3459 Frc consts -- 2.3092 2.6400 0.4529 IR Inten -- 18.1746 3.4591 44.3977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.02 0.00 -0.02 0.00 0.05 0.00 2 6 0.03 -0.03 -0.03 0.01 -0.03 -0.04 -0.02 0.00 0.00 3 6 -0.03 -0.03 0.03 -0.01 -0.03 0.04 -0.02 0.00 0.00 4 6 -0.02 0.01 0.02 -0.02 0.01 0.02 0.00 -0.05 0.00 5 6 0.16 0.33 0.10 -0.11 0.08 0.21 -0.02 -0.02 0.02 6 6 0.07 -0.05 0.28 0.38 0.04 -0.28 0.05 0.01 -0.06 7 8 0.00 -0.08 0.00 0.00 -0.03 0.00 -0.01 0.00 0.02 8 6 -0.07 -0.05 -0.28 -0.38 0.04 0.28 0.05 -0.01 -0.06 9 6 -0.16 0.33 -0.10 0.11 0.08 -0.21 -0.02 0.02 0.02 10 6 0.00 0.00 -0.01 0.04 -0.01 -0.01 -0.03 0.01 0.06 11 6 0.00 0.00 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.06 12 1 -0.18 0.05 0.17 -0.05 0.02 0.05 0.04 0.04 0.00 13 1 0.04 -0.04 -0.03 -0.09 0.00 0.01 0.12 -0.08 -0.05 14 1 -0.04 -0.04 0.03 0.08 0.00 -0.01 0.12 0.08 -0.05 15 1 0.18 0.05 -0.17 0.05 0.02 -0.05 0.04 -0.04 0.00 16 1 -0.04 0.27 0.28 -0.27 0.15 0.24 0.35 0.10 -0.30 17 8 0.10 -0.17 0.00 -0.06 -0.07 0.09 -0.02 0.01 0.01 18 8 -0.10 -0.17 0.00 0.06 -0.07 -0.09 -0.02 -0.01 0.01 19 1 0.05 0.27 -0.28 0.26 0.16 -0.23 0.36 -0.10 -0.30 20 1 -0.03 -0.03 -0.02 -0.08 0.01 -0.01 0.27 -0.22 -0.02 21 1 0.01 0.00 0.01 0.10 0.01 0.11 -0.11 0.19 -0.26 22 1 0.03 -0.03 0.02 0.07 0.00 0.01 0.26 0.22 -0.02 23 1 -0.01 0.00 -0.01 -0.10 0.02 -0.10 -0.11 -0.19 -0.26 22 23 24 A A A Frequencies -- 806.0725 815.8106 837.8453 Red. masses -- 1.3361 1.5261 2.9931 Frc consts -- 0.5115 0.5984 1.2379 IR Inten -- 19.6850 1.5385 1.9193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 0.06 -0.01 0.08 0.11 0.04 2 6 -0.01 0.00 0.04 0.07 -0.03 -0.09 0.07 0.01 0.04 3 6 -0.01 0.00 0.04 -0.07 -0.03 0.09 0.07 -0.01 0.04 4 6 -0.02 -0.02 0.04 -0.01 0.06 0.01 0.08 -0.11 0.04 5 6 -0.02 -0.01 0.02 0.01 -0.04 -0.02 0.00 0.00 -0.02 6 6 0.03 0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 0.02 7 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 8 6 0.03 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 0.02 9 6 -0.02 0.01 0.02 -0.01 -0.04 0.02 0.00 0.00 -0.02 10 6 0.02 0.04 -0.07 0.06 -0.02 -0.01 -0.15 0.17 -0.10 11 6 0.02 -0.04 -0.07 -0.06 -0.02 0.01 -0.15 -0.17 -0.10 12 1 -0.01 0.03 0.10 -0.46 0.16 0.36 0.41 0.07 0.04 13 1 0.20 -0.03 -0.09 -0.25 0.03 0.10 -0.18 -0.03 0.25 14 1 0.21 0.03 -0.10 0.25 0.03 -0.10 -0.18 0.03 0.25 15 1 -0.01 -0.03 0.09 0.46 0.16 -0.36 0.42 -0.07 0.04 16 1 0.27 0.11 -0.24 0.00 -0.06 0.00 -0.11 -0.04 0.08 17 8 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 19 1 0.27 -0.11 -0.24 0.00 -0.06 0.00 -0.11 0.04 0.08 20 1 -0.25 0.32 0.03 -0.09 -0.01 -0.01 -0.07 0.14 -0.11 21 1 0.05 -0.26 0.22 0.12 0.00 0.12 -0.16 0.19 -0.13 22 1 -0.25 -0.32 0.03 0.09 -0.01 0.01 -0.06 -0.14 -0.11 23 1 0.05 0.25 0.22 -0.12 -0.01 -0.12 -0.16 -0.19 -0.13 25 26 27 A A A Frequencies -- 872.1817 904.5849 913.7044 Red. masses -- 1.2502 8.0295 2.0168 Frc consts -- 0.5603 3.8711 0.9920 IR Inten -- 23.7222 4.8173 0.7964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.08 0.13 0.02 2 6 -0.02 0.00 -0.03 -0.03 -0.01 0.02 0.03 -0.04 0.02 3 6 0.02 0.00 0.03 -0.03 0.01 0.02 -0.03 -0.04 -0.02 4 6 0.02 -0.02 0.01 0.02 -0.01 0.00 -0.08 0.13 -0.02 5 6 -0.05 0.00 0.02 -0.30 -0.04 -0.28 -0.01 0.00 0.02 6 6 0.02 0.02 0.03 0.02 -0.07 0.04 0.00 0.01 0.00 7 8 0.00 -0.04 0.00 0.31 0.00 0.28 0.00 -0.05 0.00 8 6 -0.02 0.02 -0.03 0.02 0.07 0.04 0.00 0.01 0.00 9 6 0.05 0.00 -0.02 -0.30 0.03 -0.28 0.01 0.00 -0.02 10 6 0.05 0.00 0.00 0.02 0.00 0.00 -0.09 -0.04 -0.08 11 6 -0.05 0.00 0.00 0.02 0.00 0.00 0.09 -0.04 0.08 12 1 0.04 -0.03 -0.05 -0.13 0.04 0.14 0.29 0.10 0.05 13 1 -0.04 0.07 -0.06 0.18 -0.06 -0.09 -0.10 -0.20 0.22 14 1 0.04 0.07 0.06 0.18 0.06 -0.09 0.10 -0.20 -0.22 15 1 -0.04 -0.03 0.05 -0.13 -0.04 0.14 -0.29 0.10 -0.05 16 1 0.49 0.16 -0.42 -0.23 -0.20 -0.20 0.17 0.02 -0.10 17 8 0.00 0.00 0.00 0.06 -0.09 0.03 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.06 0.09 0.03 0.00 0.01 0.00 19 1 -0.49 0.16 0.42 -0.23 0.20 -0.21 -0.17 0.02 0.10 20 1 -0.05 0.05 0.01 0.02 0.01 0.00 -0.25 -0.25 -0.17 21 1 0.11 0.05 0.10 -0.01 -0.03 -0.03 -0.14 -0.20 -0.07 22 1 0.05 0.05 -0.01 0.02 0.00 0.00 0.25 -0.25 0.17 23 1 -0.11 0.05 -0.10 -0.01 0.03 -0.03 0.14 -0.20 0.07 28 29 30 A A A Frequencies -- 924.3406 953.4330 954.9499 Red. masses -- 7.1585 1.6346 1.3194 Frc consts -- 3.6036 0.8755 0.7089 IR Inten -- 123.7978 4.1273 3.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 0.01 0.08 0.00 0.08 0.00 -0.02 2 6 -0.02 -0.02 -0.01 -0.12 -0.03 0.01 -0.05 -0.02 0.02 3 6 0.02 -0.02 0.01 0.12 -0.03 -0.01 -0.05 0.02 0.02 4 6 -0.01 0.05 -0.01 -0.02 0.08 0.00 0.08 0.00 -0.02 5 6 -0.11 0.00 -0.04 0.01 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 8 0.00 0.53 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 6 0.00 -0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.11 0.00 0.04 -0.01 -0.01 0.01 0.03 0.02 -0.01 10 6 0.00 -0.02 -0.02 0.06 -0.03 -0.01 -0.02 0.04 -0.01 11 6 0.00 -0.02 0.02 -0.06 -0.03 0.01 -0.03 -0.04 -0.01 12 1 0.13 0.04 0.02 -0.05 0.10 0.13 -0.34 0.10 0.42 13 1 -0.02 -0.04 0.01 0.49 -0.12 -0.36 0.28 -0.10 -0.17 14 1 0.02 -0.04 -0.01 -0.50 -0.12 0.37 0.27 0.10 -0.16 15 1 -0.13 0.03 -0.02 0.07 0.11 -0.15 -0.34 -0.10 0.41 16 1 -0.07 0.33 -0.35 -0.04 -0.04 0.03 -0.03 -0.15 0.15 17 8 0.01 -0.17 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 18 8 -0.01 -0.17 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 19 1 0.07 0.33 0.35 0.04 -0.04 -0.04 -0.03 0.15 0.14 20 1 -0.09 -0.07 -0.04 -0.12 -0.05 -0.03 -0.01 -0.03 -0.04 21 1 0.00 -0.07 0.03 0.11 -0.07 0.10 0.03 0.17 0.01 22 1 0.09 -0.07 0.04 0.12 -0.05 0.03 -0.01 0.03 -0.03 23 1 0.00 -0.07 -0.03 -0.11 -0.07 -0.10 0.03 -0.17 0.00 31 32 33 A A A Frequencies -- 1001.7322 1032.9031 1034.7270 Red. masses -- 1.9781 2.6190 2.1395 Frc consts -- 1.1695 1.6463 1.3496 IR Inten -- 2.9441 2.9367 9.1460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.03 -0.04 -0.13 0.02 0.08 0.05 -0.05 2 6 -0.02 -0.06 -0.11 -0.03 -0.09 -0.11 -0.06 -0.02 -0.05 3 6 0.02 -0.06 0.11 -0.02 0.09 -0.11 0.06 -0.02 0.06 4 6 0.07 0.09 -0.03 -0.05 0.13 0.02 -0.07 0.04 0.05 5 6 0.03 0.01 -0.02 0.00 0.02 0.01 0.00 0.01 0.05 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.02 -0.03 7 8 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.03 9 6 -0.03 0.01 0.02 0.00 -0.02 0.01 0.00 0.01 -0.05 10 6 0.09 -0.04 0.05 0.05 0.16 0.06 -0.06 -0.02 0.16 11 6 -0.09 -0.04 -0.06 0.05 -0.16 0.06 0.05 -0.02 -0.16 12 1 0.47 -0.02 -0.30 0.17 -0.15 0.28 -0.10 0.09 0.10 13 1 -0.29 0.04 0.01 -0.17 -0.01 -0.08 -0.04 0.00 -0.08 14 1 0.29 0.04 -0.01 -0.17 0.01 -0.08 0.05 0.00 0.08 15 1 -0.47 -0.02 0.30 0.17 0.15 0.27 0.09 0.08 -0.11 16 1 -0.15 -0.05 0.12 -0.06 0.19 -0.10 0.23 -0.02 -0.05 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 1 0.15 -0.04 -0.12 -0.07 -0.19 -0.10 -0.24 -0.03 0.04 20 1 0.06 0.02 0.08 0.24 0.32 0.13 0.39 -0.14 0.13 21 1 0.08 -0.05 0.05 0.05 0.20 0.03 -0.25 0.05 -0.31 22 1 -0.06 0.02 -0.08 0.22 -0.32 0.12 -0.40 -0.13 -0.13 23 1 -0.08 -0.05 -0.05 0.05 -0.20 0.04 0.24 0.05 0.31 34 35 36 A A A Frequencies -- 1036.6450 1067.0373 1109.8567 Red. masses -- 1.2150 2.5363 1.6594 Frc consts -- 0.7693 1.7014 1.2043 IR Inten -- 7.7937 47.7859 0.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.03 -0.01 0.02 -0.03 0.02 -0.05 2 6 0.00 0.02 0.02 0.01 0.01 0.01 0.01 0.10 0.06 3 6 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.10 0.06 4 6 0.03 -0.01 -0.01 0.03 -0.01 -0.02 -0.03 -0.02 -0.05 5 6 0.03 0.05 0.01 0.08 0.08 0.10 -0.01 0.00 0.00 6 6 -0.03 0.00 0.00 -0.11 -0.09 -0.13 0.00 0.00 0.00 7 8 0.04 0.00 0.03 0.00 0.05 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 0.11 -0.09 0.13 0.00 0.00 0.00 9 6 0.03 -0.05 0.01 -0.08 0.08 -0.10 -0.01 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.04 0.00 -0.04 0.03 0.10 0.02 11 6 -0.02 0.02 -0.01 -0.04 0.00 0.04 0.03 -0.10 0.02 12 1 -0.10 0.04 0.04 0.04 -0.03 -0.04 -0.26 0.05 -0.25 13 1 0.05 0.01 -0.01 0.01 0.01 0.01 -0.03 0.46 -0.15 14 1 0.05 -0.01 -0.02 -0.01 0.01 -0.01 -0.03 -0.46 -0.15 15 1 -0.11 -0.04 0.05 -0.04 -0.03 0.04 -0.26 -0.05 -0.25 16 1 -0.32 0.56 -0.22 0.49 -0.33 0.23 0.01 -0.02 0.01 17 8 0.00 0.03 0.00 0.01 0.01 0.02 0.00 0.00 0.00 18 8 0.00 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 19 1 -0.32 -0.56 -0.23 -0.49 -0.33 -0.23 0.01 0.02 0.01 20 1 -0.05 -0.07 -0.04 -0.11 0.05 -0.03 0.08 0.12 0.03 21 1 0.02 0.06 0.00 0.09 -0.02 0.08 0.10 0.25 0.06 22 1 -0.04 0.08 -0.04 0.11 0.05 0.03 0.08 -0.12 0.03 23 1 0.02 -0.06 0.00 -0.09 -0.02 -0.08 0.10 -0.25 0.06 37 38 39 A A A Frequencies -- 1167.4670 1184.6550 1213.7870 Red. masses -- 1.0239 1.1333 1.1271 Frc consts -- 0.8223 0.9371 0.9783 IR Inten -- 0.6790 0.5600 10.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.04 0.05 -0.03 -0.01 0.04 2 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.03 0.02 0.01 0.01 0.00 4 6 0.01 0.00 -0.01 -0.02 -0.04 -0.05 -0.03 0.01 0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.02 0.00 -0.04 11 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 -0.04 12 1 -0.26 0.02 -0.31 0.30 -0.05 0.45 0.01 -0.03 -0.12 13 1 0.08 -0.37 0.21 -0.08 0.37 -0.20 0.03 -0.19 0.10 14 1 0.08 0.37 0.21 0.08 0.37 0.20 0.03 0.19 0.10 15 1 -0.26 -0.02 -0.31 -0.30 -0.05 -0.45 0.01 0.03 -0.12 16 1 -0.04 0.01 0.01 -0.02 -0.01 0.02 0.07 -0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.03 -0.01 20 1 0.18 0.30 0.13 -0.02 -0.05 -0.02 -0.16 -0.20 -0.12 21 1 -0.02 0.02 -0.02 -0.04 -0.10 -0.02 0.31 0.44 0.24 22 1 0.18 -0.30 0.13 0.02 -0.05 0.02 -0.16 0.20 -0.12 23 1 -0.02 -0.02 -0.02 0.04 -0.10 0.02 0.31 -0.44 0.24 40 41 42 A A A Frequencies -- 1267.0970 1269.3903 1303.8998 Red. masses -- 7.7913 1.0962 1.7671 Frc consts -- 7.3702 1.0407 1.7701 IR Inten -- 239.3911 1.1782 0.9762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 0.00 -0.02 -0.06 -0.03 -0.06 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.05 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 0.03 0.05 4 6 0.00 0.01 0.02 -0.02 0.00 0.02 -0.06 0.03 -0.06 5 6 -0.13 0.05 -0.10 0.00 0.00 0.01 0.01 -0.02 -0.01 6 6 0.31 0.18 0.29 0.00 0.00 0.00 0.01 0.01 0.01 7 8 -0.20 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.31 -0.18 0.29 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.13 -0.05 -0.10 0.00 0.00 -0.01 0.01 0.02 -0.01 10 6 0.00 -0.01 -0.01 0.03 0.00 -0.04 0.06 0.13 0.03 11 6 0.00 0.01 -0.01 -0.03 0.00 0.04 0.06 -0.13 0.03 12 1 -0.01 -0.01 -0.03 -0.03 0.01 -0.01 -0.13 -0.02 -0.07 13 1 0.02 -0.05 0.01 -0.01 -0.03 0.02 0.06 -0.20 0.15 14 1 0.02 0.05 0.01 0.01 -0.03 -0.02 0.06 0.20 0.15 15 1 -0.01 0.01 -0.03 0.03 0.01 0.01 -0.13 0.02 -0.07 16 1 -0.24 0.26 -0.23 0.01 0.04 -0.03 -0.07 0.03 0.00 17 8 -0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.24 -0.26 -0.23 -0.01 0.04 0.03 -0.07 -0.03 0.00 20 1 -0.01 0.00 -0.01 0.11 0.43 0.12 -0.24 -0.40 -0.19 21 1 0.08 0.12 0.05 -0.18 -0.48 -0.13 -0.16 -0.28 -0.11 22 1 -0.01 0.01 -0.01 -0.11 0.43 -0.12 -0.24 0.40 -0.19 23 1 0.08 -0.13 0.06 0.18 -0.48 0.13 -0.16 0.28 -0.11 43 44 45 A A A Frequencies -- 1318.9016 1343.7761 1385.6785 Red. masses -- 2.0060 1.3597 1.5718 Frc consts -- 2.0559 1.4466 1.7781 IR Inten -- 0.6133 0.7015 2.7591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.07 0.04 0.08 2 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.07 0.02 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.07 -0.02 4 6 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.07 0.04 -0.08 5 6 0.13 -0.07 0.13 -0.01 0.01 -0.01 0.01 0.00 0.01 6 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.13 -0.07 -0.13 0.01 0.01 0.01 -0.01 0.00 -0.01 10 6 0.02 0.01 0.01 0.06 0.09 0.04 -0.07 -0.04 -0.05 11 6 -0.02 0.01 -0.01 -0.06 0.09 -0.04 0.07 -0.04 0.05 12 1 0.00 0.00 -0.01 -0.18 -0.01 -0.24 -0.20 0.05 -0.32 13 1 0.01 -0.01 0.01 -0.04 0.20 -0.10 -0.09 0.42 -0.26 14 1 -0.01 -0.01 -0.01 0.04 0.20 0.10 0.09 0.42 0.26 15 1 0.00 0.00 0.01 0.18 -0.01 0.24 0.20 0.05 0.32 16 1 -0.24 0.58 -0.22 0.01 -0.04 0.02 -0.01 0.03 -0.01 17 8 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 0.22 -0.01 -0.04 -0.02 0.01 0.03 0.01 20 1 -0.04 -0.09 -0.03 -0.21 -0.37 -0.14 0.09 0.19 0.04 21 1 0.01 0.00 0.00 -0.16 -0.32 -0.11 0.06 0.15 0.07 22 1 0.04 -0.09 0.03 0.21 -0.37 0.14 -0.09 0.19 -0.04 23 1 -0.01 0.00 0.00 0.16 -0.32 0.11 -0.06 0.15 -0.07 46 47 48 A A A Frequencies -- 1473.2205 1497.5616 1498.6972 Red. masses -- 2.2894 3.2655 1.0861 Frc consts -- 2.9275 4.3149 1.4373 IR Inten -- 23.5029 14.9895 2.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.14 -0.01 -0.05 -0.05 0.00 0.00 0.01 2 6 -0.04 -0.05 -0.07 0.00 0.19 -0.02 -0.01 0.01 -0.02 3 6 -0.04 0.05 -0.07 0.00 -0.19 -0.02 0.01 0.01 0.02 4 6 0.11 0.04 0.14 -0.01 0.05 -0.05 0.00 0.00 -0.01 5 6 -0.02 0.11 0.00 -0.04 0.24 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 9 6 -0.02 -0.11 0.00 -0.04 -0.24 0.01 0.00 0.00 0.00 10 6 -0.02 0.05 -0.02 -0.01 0.02 0.00 -0.03 0.04 -0.02 11 6 -0.02 -0.05 -0.02 -0.01 -0.02 0.00 0.03 0.04 0.02 12 1 -0.32 -0.02 -0.39 0.09 -0.04 0.30 -0.01 0.00 -0.01 13 1 -0.10 0.15 -0.19 0.08 -0.25 0.25 0.00 -0.04 0.01 14 1 -0.10 -0.15 -0.19 0.08 0.25 0.25 -0.01 -0.05 -0.01 15 1 -0.32 0.02 -0.39 0.09 0.04 0.30 0.00 0.00 0.01 16 1 0.15 -0.03 0.05 0.23 -0.05 0.13 0.01 0.00 0.00 17 8 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 18 8 0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 19 1 0.15 0.03 0.05 0.23 0.05 0.13 -0.02 0.00 0.00 20 1 -0.07 -0.18 -0.11 0.22 -0.09 -0.03 0.45 -0.20 -0.08 21 1 -0.10 -0.18 -0.01 0.01 -0.16 0.17 0.09 -0.24 0.42 22 1 -0.07 0.18 -0.11 0.18 0.07 -0.02 -0.45 -0.21 0.08 23 1 -0.10 0.18 -0.01 0.00 0.13 0.13 -0.09 -0.24 -0.42 49 50 51 A A A Frequencies -- 1523.2730 1612.6544 1640.0514 Red. masses -- 1.1514 6.5758 4.5830 Frc consts -- 1.5741 10.0758 7.2629 IR Inten -- 3.9960 4.9561 8.6461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.08 -0.13 0.15 0.12 -0.10 0.23 2 6 0.00 -0.01 0.00 -0.05 0.33 -0.15 -0.11 0.14 -0.23 3 6 0.00 0.01 0.00 -0.05 -0.33 -0.15 0.11 0.14 0.23 4 6 0.00 -0.01 0.00 0.08 0.13 0.15 -0.12 -0.10 -0.23 5 6 0.01 -0.05 0.00 0.01 -0.26 0.02 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.01 0.05 0.00 0.01 0.26 0.02 -0.01 0.00 0.00 10 6 -0.04 0.02 -0.03 0.01 0.04 0.00 -0.02 0.01 -0.03 11 6 -0.04 -0.02 -0.03 0.01 -0.04 0.00 0.02 0.01 0.03 12 1 -0.01 0.01 -0.02 -0.03 -0.14 0.03 -0.17 -0.12 -0.20 13 1 0.00 0.02 -0.02 0.02 -0.21 0.17 -0.02 -0.44 0.07 14 1 0.00 -0.02 -0.02 0.02 0.21 0.17 0.02 -0.44 -0.07 15 1 -0.01 -0.01 -0.02 -0.03 0.14 0.03 0.17 -0.12 0.20 16 1 -0.06 0.01 -0.03 -0.11 0.02 -0.20 -0.03 -0.01 0.02 17 8 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.06 -0.01 -0.03 -0.11 -0.02 -0.20 0.03 -0.01 -0.02 20 1 0.45 -0.20 -0.08 -0.24 -0.06 -0.05 -0.20 -0.01 -0.04 21 1 0.10 -0.22 0.42 -0.09 -0.04 -0.15 -0.04 0.04 -0.10 22 1 0.45 0.20 -0.08 -0.24 0.06 -0.05 0.20 -0.01 0.04 23 1 0.10 0.22 0.43 -0.09 0.04 -0.15 0.04 0.05 0.10 52 53 54 A A A Frequencies -- 1915.7588 1974.8447 3152.3817 Red. masses -- 12.8969 12.6614 1.0671 Frc consts -- 27.8880 29.0935 6.2478 IR Inten -- 603.9105 266.9185 17.3957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.03 -0.05 0.02 0.03 -0.05 0.02 0.00 0.00 0.00 6 6 -0.25 0.50 -0.15 -0.22 0.53 -0.13 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 8 6 0.25 0.50 0.15 -0.22 -0.53 -0.13 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.02 0.03 0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.00 12 1 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 13 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 16 1 -0.04 0.09 -0.04 -0.06 0.11 -0.03 0.00 0.00 0.00 17 8 0.14 -0.35 0.08 0.13 -0.33 0.07 0.00 0.00 0.00 18 8 -0.14 -0.35 -0.08 0.13 0.33 0.07 0.00 0.00 0.00 19 1 0.04 0.09 0.04 -0.06 -0.11 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.08 0.23 21 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.57 -0.20 -0.28 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.08 -0.23 23 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.56 -0.20 0.27 55 56 57 A A A Frequencies -- 3167.7938 3206.1651 3225.0715 Red. masses -- 1.0647 1.0988 1.1003 Frc consts -- 6.2947 6.6548 6.7428 IR Inten -- 33.8442 6.7168 27.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 0.00 0.02 0.01 -0.06 -0.02 -0.01 0.06 11 6 0.04 0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 12 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.10 -0.28 -0.03 -0.23 0.62 0.03 0.23 -0.60 21 1 -0.54 0.19 0.27 -0.21 0.08 0.09 0.25 -0.09 -0.11 22 1 0.03 -0.10 -0.28 0.03 -0.23 -0.62 0.03 -0.23 -0.60 23 1 -0.55 -0.19 0.27 0.21 0.08 -0.09 0.25 0.09 -0.11 58 59 60 A A A Frequencies -- 3313.7485 3316.3092 3333.0515 Red. masses -- 1.0869 1.0887 1.0917 Frc consts -- 7.0318 7.0546 7.1454 IR Inten -- 3.3961 0.4918 6.2443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.03 0.00 2 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.03 -0.02 -0.04 3 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.03 -0.02 0.04 4 6 0.01 -0.05 -0.01 -0.01 0.06 0.01 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.60 -0.05 0.11 0.68 -0.05 0.05 0.31 -0.03 13 1 -0.16 -0.15 -0.22 -0.11 -0.11 -0.15 0.32 0.31 0.45 14 1 0.16 -0.16 0.23 -0.10 0.10 -0.14 -0.32 0.31 -0.45 15 1 -0.10 0.64 0.05 0.10 -0.65 -0.05 -0.05 0.31 0.03 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3345.4018 3406.6691 3422.3291 Red. masses -- 1.0966 1.0889 1.0999 Frc consts -- 7.2312 7.4453 7.5899 IR Inten -- 4.5276 0.6508 0.6394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.34 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.20 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.28 0.43 0.50 0.27 0.42 0.48 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.27 0.41 -0.48 0.28 -0.43 0.50 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.452882016.504062683.68866 X 0.99983 0.00002 0.01855 Y -0.00002 1.00000 0.00004 Z -0.01855 -0.00004 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23659 0.89499 0.67249 2 imaginary frequencies ignored. Zero-point vibrational energy 480288.6 (Joules/Mol) 114.79172 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.00 180.25 183.77 236.32 250.61 (Kelvin) 337.83 506.60 569.35 581.29 755.42 774.48 838.73 841.11 896.42 980.72 1029.02 1039.08 1078.83 1087.33 1159.76 1173.77 1205.47 1254.87 1301.49 1314.62 1329.92 1371.78 1373.96 1441.27 1486.12 1488.74 1491.50 1535.23 1596.83 1679.72 1704.45 1746.37 1823.07 1826.37 1876.02 1897.60 1933.39 1993.68 2119.63 2154.65 2156.29 2191.65 2320.25 2359.67 2756.35 2841.36 4535.57 4557.74 4612.95 4640.15 4767.74 4771.42 4795.51 4813.28 4901.43 4923.96 Zero-point correction= 0.182932 (Hartree/Particle) Thermal correction to Energy= 0.192842 Thermal correction to Enthalpy= 0.193786 Thermal correction to Gibbs Free Energy= 0.147537 Sum of electronic and zero-point Energies= -612.495864 Sum of electronic and thermal Energies= -612.485955 Sum of electronic and thermal Enthalpies= -612.485011 Sum of electronic and thermal Free Energies= -612.531259 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.010 39.815 97.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 119.232 33.854 25.453 Vibration 1 0.603 1.952 3.536 Vibration 2 0.610 1.928 3.017 Vibration 3 0.611 1.925 2.980 Vibration 4 0.623 1.886 2.500 Vibration 5 0.627 1.874 2.390 Vibration 6 0.655 1.788 1.842 Vibration 7 0.729 1.571 1.157 Vibration 8 0.762 1.479 0.979 Vibration 9 0.769 1.461 0.948 Vibration 10 0.880 1.195 0.598 Vibration 11 0.893 1.165 0.569 Vibration 12 0.940 1.068 0.480 Vibration 13 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.137318D-67 -67.862271 -156.258654 Total V=0 0.190786D+17 16.280547 37.487346 Vib (Bot) 0.146152D-81 -81.835194 -188.432498 Vib (Bot) 1 0.214136D+01 0.330690 0.761441 Vib (Bot) 2 0.162918D+01 0.211969 0.488077 Vib (Bot) 3 0.159701D+01 0.203308 0.468135 Vib (Bot) 4 0.122922D+01 0.089628 0.206377 Vib (Bot) 5 0.115538D+01 0.062727 0.144433 Vib (Bot) 6 0.837040D+00 -0.077254 -0.177883 Vib (Bot) 7 0.523278D+00 -0.281267 -0.647642 Vib (Bot) 8 0.451821D+00 -0.345034 -0.794470 Vib (Bot) 9 0.439861D+00 -0.356684 -0.821296 Vib (Bot) 10 0.306003D+00 -0.514275 -1.184161 Vib (Bot) 11 0.294805D+00 -0.530466 -1.221442 Vib (Bot) 12 0.260629D+00 -0.583978 -1.344659 Vib (Bot) 13 0.259456D+00 -0.585937 -1.349169 Vib (V=0) 0.203060D+03 2.307625 5.313502 Vib (V=0) 1 0.269896D+01 0.431196 0.992866 Vib (V=0) 2 0.220418D+01 0.343247 0.790355 Vib (V=0) 3 0.217345D+01 0.337151 0.776318 Vib (V=0) 4 0.182702D+01 0.261742 0.602684 Vib (V=0) 5 0.175893D+01 0.245249 0.564708 Vib (V=0) 6 0.147501D+01 0.168794 0.388662 Vib (V=0) 7 0.122375D+01 0.087694 0.201923 Vib (V=0) 8 0.117390D+01 0.069631 0.160332 Vib (V=0) 9 0.116594D+01 0.066677 0.153529 Vib (V=0) 10 0.108621D+01 0.035912 0.082691 Vib (V=0) 11 0.108044D+01 0.033600 0.077368 Vib (V=0) 12 0.106385D+01 0.026881 0.061895 Vib (V=0) 13 0.106331D+01 0.026660 0.061386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100602D+07 6.002607 13.821514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008584845 -0.001255384 -0.013693925 2 6 -0.002764512 -0.005308682 0.009916820 3 6 -0.002779400 0.005306203 0.009909621 4 6 -0.008585415 0.001220377 -0.013708318 5 6 0.005164424 -0.014177389 0.005934388 6 6 -0.006995063 0.017176757 -0.009794574 7 8 0.010362646 0.000010347 0.009539180 8 6 -0.006941678 -0.017179727 -0.009767468 9 6 0.005123722 0.014216073 0.005987805 10 6 0.006456328 -0.007056821 0.006909338 11 6 0.006426838 0.007066465 0.006930874 12 1 0.000826503 0.009632599 -0.000549170 13 1 0.005276942 0.005058958 0.007450919 14 1 0.005282855 -0.005055878 0.007449562 15 1 0.000838372 -0.009627443 -0.000553728 16 1 -0.003403618 -0.007230743 -0.009258500 17 8 0.006672486 -0.015185224 0.003919925 18 8 0.006658771 0.015183627 0.003899000 19 1 -0.003411807 0.007219562 -0.009319237 20 1 -0.000503648 0.003749560 -0.007776064 21 1 -0.007318145 0.003551929 0.002179283 22 1 -0.000488005 -0.003750653 -0.007779933 23 1 -0.007313752 -0.003564513 0.002174203 ------------------------------------------------------------------- Cartesian Forces: Max 0.017179727 RMS 0.007852242 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 --- -0.07908 -0.00099 0.00126 0.00388 0.00428 Eigenvalues --- 0.00735 0.01017 0.01273 0.01417 0.01953 Eigenvalues --- 0.02297 0.02413 0.03233 0.03804 0.03853 Eigenvalues --- 0.04012 0.04316 0.04908 0.04960 0.05161 Eigenvalues --- 0.05787 0.05923 0.06312 0.07337 0.08582 Eigenvalues --- 0.09178 0.09610 0.11103 0.11757 0.12968 Eigenvalues --- 0.15369 0.15501 0.15666 0.19407 0.19436 Eigenvalues --- 0.22289 0.22965 0.23309 0.25463 0.25572 Eigenvalues --- 0.27180 0.27983 0.38396 0.38682 0.49127 Eigenvalues --- 0.51035 0.55032 0.64518 0.65676 0.76424 Eigenvalues --- 0.79507 0.80794 0.81951 0.85162 0.94022 Eigenvalues --- 0.99356 1.05410 1.14963 1.17718 1.33135 Eigenvalues --- 1.36792 1.86952 1.96936 Eigenvalue 1 is -7.91D-02 should be greater than 0.000000 Eigenvector: X5 X9 Z5 Z9 X4 1 0.36342 0.36297 -0.35172 -0.35130 -0.30271 X1 Z4 Z1 Y4 Y1 1 -0.30214 0.28901 0.28865 -0.11672 0.11649 Eigenvalue 2 is -9.89D-04 should be greater than 0.000000 Eigenvector: Z23 Z21 Y22 Y20 Z17 1 0.32443 -0.32440 -0.25738 -0.25695 -0.24426 Z18 X20 Z20 X22 Z22 1 0.24418 0.18875 -0.18840 -0.18831 0.18793 Quadratic step=5.606D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.650D-03. Angle between NR and scaled steps= 21.04 degrees. Angle between quadratic step and forces= 65.24 degrees. Linear search not attempted -- first point. TrRot= 0.008639 0.000022 -0.003096 0.001553 0.001908 -0.001560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37079 -0.00858 0.00000 -0.01428 -0.00453 -2.37532 Y1 2.56932 -0.00126 0.00000 -0.00389 -0.00385 2.56547 Z1 0.59709 -0.01369 0.00000 -0.02360 -0.02215 0.57494 X2 -1.54483 -0.00276 0.00000 -0.06229 -0.04836 -1.59319 Y2 1.31819 -0.00531 0.00000 -0.00100 -0.00096 1.31723 Z2 2.70962 0.00992 0.00000 0.05774 0.05770 2.76732 X3 -1.54403 -0.00278 0.00000 -0.06222 -0.04831 -1.59234 Y3 -1.32008 0.00531 0.00000 0.00052 0.00056 -1.31952 Z3 2.70946 0.00991 0.00000 0.05767 0.05764 2.76710 X4 -2.36815 -0.00859 0.00000 -0.01454 -0.00482 -2.37297 Y4 -2.57139 0.00122 0.00000 0.00337 0.00341 -2.56799 Z4 0.59622 -0.01371 0.00000 -0.02342 -0.02197 0.57425 X5 0.65309 0.00516 0.00000 -0.00891 -0.00413 0.64896 Y5 -1.29556 -0.01418 0.00000 -0.02942 -0.02940 -1.32497 Z5 -2.05051 0.00593 0.00000 0.03205 0.02773 -2.02278 X6 2.75300 -0.00700 0.00000 0.04771 0.05548 2.80848 Y6 -2.16617 0.01718 0.00000 0.00684 0.00684 -2.15933 Z6 -0.41854 -0.00979 0.00000 -0.02692 -0.03535 -0.45389 X7 3.78505 0.01036 0.00000 0.07900 0.08887 3.87392 Y7 0.00243 0.00001 0.00000 0.00017 0.00017 0.00259 Z7 0.66430 0.00954 0.00000 -0.01590 -0.02637 0.63793 X8 2.74929 -0.00694 0.00000 0.04822 0.05601 2.80530 Y8 2.16892 -0.01718 0.00000 -0.00640 -0.00639 2.16252 Z8 -0.41962 -0.00977 0.00000 -0.02685 -0.03529 -0.45491 X9 0.65160 0.00512 0.00000 -0.00925 -0.00446 0.64714 Y9 1.29391 0.01422 0.00000 0.03033 0.03034 1.32425 Z9 -2.05168 0.00599 0.00000 0.03255 0.02822 -2.02346 X10 -4.49464 0.00646 0.00000 -0.03118 -0.02440 -4.51904 Y10 1.47236 -0.00706 0.00000 -0.00299 -0.00294 1.46941 Z10 -0.98772 0.00691 0.00000 0.00567 0.01120 -0.97651 X11 -4.49225 0.00643 0.00000 -0.03141 -0.02465 -4.51690 Y11 -1.47593 0.00707 0.00000 0.00255 0.00260 -1.47333 Z11 -0.98947 0.00693 0.00000 0.00590 0.01145 -0.97803 X12 -2.06783 0.00083 0.00000 -0.04443 -0.03489 -2.10273 Y12 4.57085 0.00963 0.00000 0.02810 0.02813 4.59899 Z12 0.45093 -0.00055 0.00000 0.00396 0.00488 0.45581 X13 -0.51672 0.00528 0.00000 -0.05677 -0.04008 -0.55680 Y13 2.31627 0.00506 0.00000 0.02467 0.02471 2.34098 Z13 4.14212 0.00745 0.00000 0.07202 0.07000 4.21213 X14 -0.51586 0.00528 0.00000 -0.05633 -0.03966 -0.55552 Y14 -2.31777 -0.00506 0.00000 -0.02506 -0.02503 -2.34280 Z14 4.14219 0.00745 0.00000 0.07174 0.06974 4.21193 X15 -2.06466 0.00084 0.00000 -0.04402 -0.03454 -2.09920 Y15 -4.57291 -0.00963 0.00000 -0.02846 -0.02842 -4.60133 Z15 0.45055 -0.00055 0.00000 0.00364 0.00458 0.45513 X16 -0.10782 -0.00340 0.00000 0.05085 0.05277 -0.05505 Y16 -2.50535 -0.00723 0.00000 -0.02824 -0.02822 -2.53358 Z16 -3.46785 -0.00926 0.00000 -0.04432 -0.04729 -3.51514 X17 3.53511 0.00667 0.00000 0.06715 0.07574 3.61085 Y17 -4.23101 -0.01519 0.00000 -0.00712 -0.00712 -4.23813 Z17 0.02468 0.00392 0.00000 -0.03359 -0.04355 -0.01887 X18 3.52748 0.00666 0.00000 0.06848 0.07711 3.60460 Y18 4.23529 0.01518 0.00000 0.00739 0.00739 4.24268 Z18 0.02347 0.00390 0.00000 -0.03419 -0.04416 -0.02069 X19 -0.11260 -0.00341 0.00000 0.05165 0.05360 -0.05901 Y19 2.50230 0.00722 0.00000 0.02884 0.02886 2.53116 Z19 -3.46828 -0.00932 0.00000 -0.04498 -0.04796 -3.51624 X20 -4.42635 -0.00050 0.00000 -0.03056 -0.02745 -4.45380 Y20 2.20873 0.00375 0.00000 0.00807 0.00812 2.21685 Z20 -2.89332 -0.00778 0.00000 -0.01537 -0.00996 -2.90328 X21 -6.25239 -0.00732 0.00000 -0.05394 -0.04560 -6.29799 Y21 2.13027 0.00355 0.00000 0.02555 0.02561 2.15588 Z21 -0.16230 0.00218 0.00000 -0.00890 0.00003 -0.16227 X22 -4.42080 -0.00049 0.00000 -0.03097 -0.02789 -4.44869 Y22 -2.20979 -0.00375 0.00000 -0.00888 -0.00884 -2.21862 Z22 -2.89592 -0.00778 0.00000 -0.01502 -0.00960 -2.90552 X23 -6.24986 -0.00731 0.00000 -0.05412 -0.04582 -6.29567 Y23 -2.13764 -0.00356 0.00000 -0.02561 -0.02555 -2.16319 Z23 -0.16684 0.00217 0.00000 -0.00845 0.00049 -0.16635 Item Value Threshold Converged? Maximum Force 0.017180 0.000450 NO RMS Force 0.007852 0.000300 NO Maximum Displacement 0.088874 0.001800 NO RMS Displacement 0.035645 0.001200 NO Predicted change in Energy=-4.662610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d)|C10H10O3|SL4911|01 -Dec-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||TS_Endo_B3LYP_O ptimization||0,1|C,-1.254567,1.359625,0.315968|C,-0.817488,0.697554,1. 433869|C,-0.817067,-0.698554,1.433787|C,-1.253172,-1.360723,0.315506|C ,0.3456,-0.685582,-1.085081|C,1.456826,-1.14629,-0.221483|O,2.002961,0 .001284,0.35153|C,1.454862,1.147741,-0.222054|C,0.344811,0.684708,-1.0 85703|C,-2.37846,0.779139,-0.522678|C,-2.377196,-0.781026,-0.523607|H, -1.094251,2.418792,0.238624|H,-0.273436,1.225717,2.191918|H,-0.272979, -1.226511,2.191952|H,-1.092573,-2.419879,0.23842|H,-0.057057,-1.325775 ,-1.835108|O,1.870702,-2.238954,0.01306|O,1.866663,2.24122,0.012421|H, 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Job cpu time: 0 days 0 hours 15 minutes 54.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 13:01:04 2013.