Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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_HF_Op timization_Freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- TS_Endo_HF_Optimization_Freq ---------------------------- 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 2.720349 2.382658 1.370842 0.000000 5 C 2.950652 3.100153 2.774285 2.230142 0.000000 6 C 3.730967 3.363400 2.847978 2.770998 1.480837 7 O 3.529567 3.100191 3.100583 3.529698 2.298365 8 C 2.770446 2.847512 3.363373 3.730256 2.310055 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 3.350089 3.783636 3.669129 13 H 2.121259 1.072188 2.138485 3.342227 3.843825 14 H 3.342294 2.138506 1.072187 2.121283 3.378489 15 H 3.783769 3.350099 2.113709 1.074033 2.613003 16 H 3.643149 3.918970 3.414191 2.461108 1.065139 17 O 4.775859 4.227072 3.408137 3.259041 2.438199 18 O 3.257519 3.407064 4.226696 4.774853 3.476249 19 H 2.461166 3.413905 3.918203 3.641341 2.183146 20 H 2.152023 3.367212 3.821502 3.315820 3.295847 21 H 2.105851 2.949589 3.442522 3.252106 4.199790 22 H 3.315013 3.821080 3.367153 2.152078 2.764661 23 H 3.252878 3.443884 2.950433 2.105968 3.812572 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 4.302025 4.534992 3.862720 2.782467 0.000000 11 C 3.863214 4.534716 4.300668 3.142237 1.560166 12 H 4.407891 3.930626 2.885442 2.613769 2.217484 13 H 3.800622 3.173050 2.969908 3.379012 3.464043 14 H 2.970409 3.174041 3.801307 3.844145 3.978052 15 H 2.886690 3.931559 4.407877 3.668492 3.530792 16 H 2.219875 3.284227 3.317548 2.182922 3.397359 17 O 1.191729 2.269520 3.420220 3.476122 5.239396 18 O 3.420219 2.269555 1.191744 2.438163 4.521624 19 H 3.317704 3.284279 2.219765 1.065076 2.719796 20 H 4.637699 4.877378 4.016540 2.766478 1.081675 21 H 5.281766 5.447214 4.765474 3.813540 1.084987 22 H 4.016269 4.876045 4.634919 3.292735 2.194962 23 H 4.765993 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 2.217382 4.838672 4.216339 2.431491 0.000000 16 H 2.720263 4.404307 4.772198 4.034066 2.562982 17 O 4.523074 5.525977 4.620465 3.219934 2.977334 18 O 5.237522 2.974847 3.218925 4.620993 5.525757 19 H 3.394666 2.563212 4.034128 4.771845 4.402881 20 H 2.195011 2.500396 4.259604 4.886788 4.191860 21 H 2.168138 2.583936 3.796108 4.465876 4.195051 22 H 1.081672 4.190702 4.886261 4.259638 2.500864 23 H 1.084977 4.196039 4.467501 3.796785 2.583098 16 17 18 19 20 16 H 0.000000 17 O 2.822388 0.000000 18 O 4.453932 4.480175 0.000000 19 H 2.649937 4.454028 2.822346 0.000000 20 H 3.396738 5.634429 4.609556 2.308156 0.000000 21 H 4.432830 6.177926 5.294722 3.695343 1.738977 22 H 2.307616 4.610583 5.631128 3.392184 2.338180 23 H 3.695023 5.296123 6.176810 4.430399 2.881455 21 22 23 21 H 0.000000 22 H 2.882120 0.000000 23 H 2.258480 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 0.8949851 0.6724853 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6742229150 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368067 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.96D-03 1.88D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D-04 8.00D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.39D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.88D-06 7.09D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.55D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.66D-11 2.27D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.01D-11 4.47D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.15D-13 9.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-04 2.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-06 2.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-10 2.21D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-12 1.65D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 94.96 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52166 -20.46631 -20.46585 -11.35039 -11.34946 Alpha occ. eigenvalues -- -11.22474 -11.22394 -11.22311 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50182 -1.43500 Alpha occ. eigenvalues -- -1.38484 -1.18286 -1.11694 -1.05028 -1.04826 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85109 -0.83640 -0.79760 Alpha occ. eigenvalues -- -0.73420 -0.69777 -0.69369 -0.68643 -0.65460 Alpha occ. eigenvalues -- -0.65385 -0.63346 -0.61810 -0.61790 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57130 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48348 -0.46606 -0.45947 -0.43658 Alpha occ. eigenvalues -- -0.36226 -0.32445 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18747 0.22033 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28226 0.31407 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32984 0.36295 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41145 0.41333 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47900 0.48362 0.56224 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66591 0.68659 0.70562 0.84616 0.86095 Alpha virt. eigenvalues -- 0.87239 0.92480 0.93680 0.94053 0.96627 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00621 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05225 1.09010 1.09031 1.10977 1.13446 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17336 1.20259 1.23267 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27711 1.29191 1.30509 Alpha virt. eigenvalues -- 1.31565 1.34022 1.35602 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41430 1.45460 1.49115 1.52611 Alpha virt. eigenvalues -- 1.59570 1.62063 1.69686 1.73427 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87387 1.91083 1.91425 1.94419 Alpha virt. eigenvalues -- 1.94513 1.99512 2.03825 2.04677 2.09432 Alpha virt. eigenvalues -- 2.14118 2.16335 2.42478 2.46504 2.52197 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57051 3.76534 3.94596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483140 0.439700 -0.108406 -0.041163 -0.020816 0.001842 2 C 0.439700 5.309056 0.407461 -0.108410 -0.030411 0.002647 3 C -0.108406 0.407461 5.308947 0.439662 -0.016725 -0.021867 4 C -0.041163 -0.108410 0.439662 5.483310 0.047673 -0.016352 5 C -0.020816 -0.030411 -0.016725 0.047673 6.011212 0.140786 6 C 0.001842 0.002647 -0.021867 -0.016352 0.140786 4.384205 7 O -0.000999 0.002770 0.002769 -0.000995 -0.106699 0.189962 8 C -0.016345 -0.021899 0.002645 0.001850 -0.071515 -0.082721 9 C 0.047672 -0.016642 -0.030440 -0.020915 0.177699 -0.071510 10 C 0.266979 -0.103359 0.010141 -0.062003 -0.005411 -0.000004 11 C -0.062001 0.010149 -0.103288 0.266997 -0.032014 0.000391 12 H 0.395507 -0.037539 0.003347 0.000053 0.000592 -0.000045 13 H -0.035660 0.401361 -0.032204 0.002503 -0.000164 0.000058 14 H 0.002503 -0.032204 0.401370 -0.035670 0.000984 0.000658 15 H 0.000054 0.003348 -0.037549 0.395546 -0.011966 0.001452 16 H 0.000753 0.000050 0.000213 -0.009052 0.388045 -0.022233 17 O 0.000004 0.000119 -0.001943 -0.001863 -0.083319 0.576621 18 O -0.001879 -0.001951 0.000120 0.000004 0.003744 -0.001263 19 H -0.009031 0.000215 0.000049 0.000754 -0.024387 0.002092 20 H -0.046010 0.003981 -0.000346 0.002997 0.001094 0.000000 21 H -0.051870 -0.001005 0.000045 0.003450 0.000032 0.000002 22 H 0.002997 -0.000346 0.003980 -0.046022 -0.003367 0.000055 23 H 0.003451 0.000040 -0.000993 -0.051831 0.001587 -0.000021 7 8 9 10 11 12 1 C -0.000999 -0.016345 0.047672 0.266979 -0.062001 0.395507 2 C 0.002770 -0.021899 -0.016642 -0.103359 0.010149 -0.037539 3 C 0.002769 0.002645 -0.030440 0.010141 -0.103288 0.003347 4 C -0.000995 0.001850 -0.020915 -0.062003 0.266997 0.000053 5 C -0.106699 -0.071515 0.177699 -0.005411 -0.032014 0.000592 6 C 0.189962 -0.082721 -0.071510 -0.000004 0.000391 -0.000045 7 O 8.630505 0.189905 -0.106640 -0.000012 -0.000012 0.000036 8 C 0.189905 4.384260 0.140801 0.000389 -0.000004 0.001456 9 C -0.106640 0.140801 6.011224 -0.031916 -0.005467 -0.011962 10 C -0.000012 0.000389 -0.031916 5.441379 0.231165 -0.031441 11 C -0.000012 -0.000004 -0.005467 0.231165 5.441362 0.002133 12 H 0.000036 0.001456 -0.011962 -0.031441 0.002133 0.412428 13 H -0.000208 0.000659 0.000987 0.001770 0.000025 -0.001859 14 H -0.000207 0.000058 -0.000164 0.000025 0.001770 -0.000031 15 H 0.000036 -0.000045 0.000594 0.002134 -0.031468 0.000001 16 H 0.001388 0.002092 -0.024440 -0.000224 -0.001210 -0.000007 17 O -0.045220 -0.001262 0.003743 0.000000 0.000014 0.000000 18 O -0.045216 0.576614 -0.083334 0.000014 0.000000 0.002116 19 H 0.001389 -0.022244 0.388048 -0.001199 -0.000225 -0.000101 20 H 0.000000 0.000054 -0.003342 0.387081 -0.037056 -0.000996 21 H 0.000000 -0.000021 0.001584 0.396776 -0.042578 -0.001019 22 H 0.000000 0.000000 0.001102 -0.037077 0.387068 -0.000045 23 H 0.000000 0.000002 0.000032 -0.042562 0.396785 -0.000017 13 14 15 16 17 18 1 C -0.035660 0.002503 0.000054 0.000753 0.000004 -0.001879 2 C 0.401361 -0.032204 0.003348 0.000050 0.000119 -0.001951 3 C -0.032204 0.401370 -0.037549 0.000213 -0.001943 0.000120 4 C 0.002503 -0.035670 0.395546 -0.009052 -0.001863 0.000004 5 C -0.000164 0.000984 -0.011966 0.388045 -0.083319 0.003744 6 C 0.000058 0.000658 0.001452 -0.022233 0.576621 -0.001263 7 O -0.000208 -0.000207 0.000036 0.001388 -0.045220 -0.045216 8 C 0.000659 0.000058 -0.000045 0.002092 -0.001262 0.576614 9 C 0.000987 -0.000164 0.000594 -0.024440 0.003743 -0.083334 10 C 0.001770 0.000025 0.002134 -0.000224 0.000000 0.000014 11 C 0.000025 0.001770 -0.031468 -0.001210 0.000014 0.000000 12 H -0.001859 -0.000031 0.000001 -0.000007 0.000000 0.002116 13 H 0.395651 -0.001394 -0.000031 0.000000 0.000000 0.000295 14 H -0.001394 0.395684 -0.001860 -0.000006 0.000295 0.000000 15 H -0.000031 -0.001860 0.412525 -0.000102 0.002096 0.000000 16 H 0.000000 -0.000006 -0.000102 0.374543 -0.000961 -0.000002 17 O 0.000000 0.000295 0.002096 -0.000961 8.142001 -0.000001 18 O 0.000295 0.000000 0.000000 -0.000002 -0.000001 8.142146 19 H -0.000006 0.000000 -0.000008 -0.000082 -0.000002 -0.000964 20 H -0.000021 0.000001 -0.000045 -0.000145 0.000000 0.000001 21 H -0.000041 -0.000005 -0.000017 0.000008 0.000000 0.000000 22 H 0.000001 -0.000021 -0.000991 0.002411 0.000001 0.000000 23 H -0.000005 -0.000041 -0.001023 0.000019 0.000000 0.000000 19 20 21 22 23 1 C -0.009031 -0.046010 -0.051870 0.002997 0.003451 2 C 0.000215 0.003981 -0.001005 -0.000346 0.000040 3 C 0.000049 -0.000346 0.000045 0.003980 -0.000993 4 C 0.000754 0.002997 0.003450 -0.046022 -0.051831 5 C -0.024387 0.001094 0.000032 -0.003367 0.001587 6 C 0.002092 0.000000 0.000002 0.000055 -0.000021 7 O 0.001389 0.000000 0.000000 0.000000 0.000000 8 C -0.022244 0.000054 -0.000021 0.000000 0.000002 9 C 0.388048 -0.003342 0.001584 0.001102 0.000032 10 C -0.001199 0.387081 0.396776 -0.037077 -0.042562 11 C -0.000225 -0.037056 -0.042578 0.387068 0.396785 12 H -0.000101 -0.000996 -0.001019 -0.000045 -0.000017 13 H -0.000006 -0.000021 -0.000041 0.000001 -0.000005 14 H 0.000000 0.000001 -0.000005 -0.000021 -0.000041 15 H -0.000008 -0.000045 -0.000017 -0.000991 -0.001023 16 H -0.000082 -0.000145 0.000008 0.002411 0.000019 17 O -0.000002 0.000000 0.000000 0.000001 0.000000 18 O -0.000964 0.000001 0.000000 0.000000 0.000000 19 H 0.374461 0.002408 0.000019 -0.000145 0.000008 20 H 0.002408 0.495844 -0.026077 -0.004335 0.002060 21 H 0.000019 -0.026077 0.473415 0.002066 -0.005572 22 H -0.000145 -0.004335 0.002066 0.495935 -0.026089 23 H 0.000008 0.002060 -0.005572 -0.026089 0.473386 Mulliken charges: 1 1 C -0.250421 2 C -0.227134 3 C -0.226991 4 C -0.250522 5 C -0.366654 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.366713 10 C -0.422645 11 C -0.422536 12 H 0.267392 13 H 0.268282 14 H 0.268253 15 H 0.267318 16 H 0.288945 17 O -0.590321 18 O -0.590444 19 H 0.288953 20 H 0.222853 21 H 0.250809 22 H 0.222825 23 H 0.250786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016971 2 C 0.041148 3 C 0.041262 4 C 0.016796 5 C -0.077709 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.077760 10 C 0.051017 11 C 0.051075 17 O -0.590321 18 O -0.590444 APT charges: 1 1 C -0.004007 2 C -0.135258 3 C -0.134968 4 C -0.004734 5 C -0.114954 6 C 1.195029 7 O -0.864833 8 C 1.195467 9 C -0.116384 10 C 0.079742 11 C 0.079847 12 H 0.038466 13 H 0.078251 14 H 0.078216 15 H 0.038478 16 H 0.073634 17 O -0.769251 18 O -0.769400 19 H 0.073788 20 H -0.005756 21 H -0.002799 22 H -0.005784 23 H -0.002790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034459 2 C -0.057006 3 C -0.056751 4 C 0.033744 5 C -0.041321 6 C 1.195029 7 O -0.864833 8 C 1.195467 9 C -0.042596 10 C 0.071187 11 C 0.071272 17 O -0.769251 18 O -0.769400 Electronic spatial extent (au): = 1863.6384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3212 Y= -0.0055 Z= -2.2650 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1147 YY= -85.0877 ZZ= -71.4782 XY= 0.0008 XZ= -0.5033 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5545 YY= -4.5275 ZZ= 9.0820 XY= 0.0008 XZ= -0.5033 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1322 YYY= -0.0638 ZZZ= 0.3990 XYY= -31.8171 XXY= 0.0451 XXZ= -12.6532 XZZ= 9.4512 YZZ= 0.0006 YYZ= -2.8820 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7611 YYYY= -860.9510 ZZZZ= -368.3129 XXXY= 0.1407 XXXZ= -4.7249 YYYX= -0.0540 YYYZ= 0.0140 ZZZX= 24.6801 ZZZY= 0.0047 XXYY= -394.5496 XXZZ= -276.8305 YYZZ= -179.7720 XXYZ= 0.0024 YYXZ= 2.2864 ZZXY= -0.0249 N-N= 8.246742229150D+02 E-N=-3.066500288175D+03 KE= 6.044479268861D+02 Exact polarizability: 93.884 -0.016 108.791 0.014 -0.004 82.194 Approx polarizability: 81.099 -0.024 119.004 -0.688 -0.007 88.451 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 --- -644.6121 -0.0009 -0.0008 -0.0005 1.7358 2.5003 Low frequencies --- 3.8748 65.0515 142.1141 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6922515 27.4249885 8.8802687 Diagonal vibrational hyperpolarizability: -242.0028871 -0.0346390 9.3453955 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 -- -644.6121 65.0514 142.1141 Red. masses -- 7.6012 4.1879 7.2148 Frc consts -- 1.8609 0.0104 0.0859 IR Inten -- 36.4139 2.2387 0.6314 Raman Activ -- 83.5271 0.7518 2.3532 Depolar (P) -- 0.5930 0.7500 0.7500 Depolar (U) -- 0.7445 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 2 6 -0.01 0.09 -0.05 -0.06 0.15 -0.05 0.07 0.09 -0.04 3 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 -0.07 0.09 0.04 4 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 5 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 6 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 7 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 8 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.11 -0.08 0.03 9 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 10 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 11 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.14 -0.03 12 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 13 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 14 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 15 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 16 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.09 17 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.33 -0.02 -0.15 18 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.03 0.15 19 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 20 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 21 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.13 22 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.17 -0.03 23 1 -0.07 0.03 -0.14 0.04 -0.04 0.28 -0.07 0.14 -0.14 4 5 6 A A A Frequencies -- 152.4880 191.6819 200.5251 Red. masses -- 6.9875 14.8837 2.2431 Frc consts -- 0.0957 0.3222 0.0531 IR Inten -- 6.0844 1.0260 0.8957 Raman Activ -- 0.7459 0.2321 0.6887 Depolar (P) -- 0.2358 0.3718 0.7500 Depolar (U) -- 0.3817 0.5420 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.06 0.03 0.00 0.00 -0.09 0.05 0.01 2 6 0.25 0.00 -0.10 0.07 0.00 -0.02 -0.01 0.08 -0.01 3 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 0.08 0.01 4 6 0.14 0.01 -0.06 0.03 0.00 0.00 0.09 0.05 -0.01 5 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 6 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 -0.03 0.00 7 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 -0.04 0.00 8 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 -0.03 0.00 9 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 10 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 -0.02 0.13 11 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 -0.02 -0.13 12 1 0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 0.05 -0.03 13 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 0.01 0.10 -0.03 14 1 0.35 0.00 -0.17 0.10 0.01 -0.04 -0.01 0.10 0.03 15 1 0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 0.05 0.03 16 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 0.01 -0.02 0.01 17 8 -0.22 -0.02 0.16 0.24 0.07 -0.28 -0.02 -0.04 -0.01 18 8 -0.23 0.02 0.16 0.24 -0.06 -0.28 0.02 -0.04 0.01 19 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 -0.01 -0.02 -0.01 20 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 0.14 0.18 21 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 -0.25 0.37 22 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 0.15 -0.18 23 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 -0.25 -0.37 7 8 9 A A A Frequencies -- 260.5583 263.0298 405.1944 Red. masses -- 3.6146 3.9817 3.3750 Frc consts -- 0.1446 0.1623 0.3265 IR Inten -- 1.0029 4.2613 0.7881 Raman Activ -- 1.6004 4.9888 11.9961 Depolar (P) -- 0.7500 0.6495 0.4776 Depolar (U) -- 0.8571 0.7875 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.09 -0.16 0.09 0.00 0.09 -0.10 0.02 0.05 2 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 3 6 -0.11 -0.01 0.08 -0.07 0.00 0.15 0.18 0.00 -0.08 4 6 -0.19 -0.09 0.16 0.08 -0.01 0.10 -0.10 -0.02 0.05 5 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 6 6 -0.04 0.04 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 7 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 8 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 9 6 -0.03 0.07 0.05 -0.04 0.00 -0.02 -0.09 -0.01 0.16 10 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 11 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 12 1 0.21 -0.10 -0.24 0.11 0.00 0.11 -0.17 0.03 0.09 13 1 0.21 -0.01 -0.15 -0.18 0.00 0.23 0.34 0.01 -0.21 14 1 -0.20 -0.01 0.14 -0.19 0.00 0.24 0.34 -0.01 -0.21 15 1 -0.22 -0.10 0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 16 1 -0.02 0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 17 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 18 8 0.06 0.04 0.03 -0.10 0.02 -0.06 -0.03 0.02 -0.05 19 1 0.03 0.08 0.02 -0.08 0.01 0.01 -0.11 0.00 0.18 20 1 -0.26 -0.01 0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 21 1 0.11 -0.11 0.33 0.15 -0.02 -0.25 -0.06 0.01 -0.30 22 1 0.25 -0.01 -0.07 0.40 0.00 -0.08 0.22 0.01 -0.10 23 1 -0.12 -0.11 -0.32 0.14 0.01 -0.27 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 438.3928 492.1232 594.3765 Red. masses -- 9.3480 6.0657 5.5021 Frc consts -- 1.0585 0.8655 1.1453 IR Inten -- 13.0695 1.9431 1.4435 Raman Activ -- 1.2357 9.6725 2.2449 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.07 0.00 -0.01 0.05 0.11 0.06 0.13 2 6 0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 0.18 3 6 0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 4 6 -0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.13 5 6 -0.18 -0.03 -0.09 -0.22 -0.04 0.30 -0.05 0.06 -0.05 6 6 -0.08 0.01 -0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 7 8 -0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 8 6 -0.08 -0.02 -0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 9 6 -0.18 0.03 -0.09 0.22 -0.04 -0.30 0.05 0.06 0.05 10 6 0.05 0.00 -0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 11 6 0.05 0.00 -0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 12 1 -0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 13 1 0.09 0.01 -0.01 0.15 -0.06 -0.02 0.01 0.04 0.31 14 1 0.09 -0.01 -0.01 -0.15 -0.06 0.02 -0.01 0.04 -0.31 15 1 -0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 0.08 0.07 16 1 -0.27 0.01 -0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.12 17 8 0.25 0.22 0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 18 8 0.25 -0.22 0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 19 1 -0.27 -0.01 -0.07 0.19 -0.20 -0.41 0.09 0.16 0.12 20 1 0.20 0.00 -0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 21 1 -0.02 0.00 -0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 22 1 0.20 0.00 -0.06 -0.05 -0.06 -0.03 -0.21 -0.15 -0.13 23 1 -0.02 0.00 -0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 13 14 15 A A A Frequencies -- 618.4783 636.1526 649.6636 Red. masses -- 2.7259 5.6501 4.4151 Frc consts -- 0.6143 1.3472 1.0979 IR Inten -- 0.1402 0.0792 5.3645 Raman Activ -- 3.7785 13.7985 2.0745 Depolar (P) -- 0.7500 0.2679 0.7499 Depolar (U) -- 0.8571 0.4226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.06 0.03 0.29 -0.02 -0.01 0.04 0.08 2 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 0.12 0.06 0.02 3 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 -0.12 0.06 -0.02 4 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 0.01 0.04 -0.08 5 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 0.19 -0.12 -0.01 6 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 0.15 0.09 0.04 7 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 0.10 0.00 8 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 -0.15 0.09 -0.04 9 6 0.05 0.04 0.03 -0.06 -0.03 0.06 -0.19 -0.12 0.01 10 6 -0.04 -0.01 -0.02 0.16 0.06 0.12 0.04 -0.05 0.02 11 6 0.04 -0.01 0.02 0.16 -0.06 0.12 -0.04 -0.05 -0.02 12 1 -0.03 0.02 0.02 0.17 0.27 -0.05 -0.02 0.03 -0.03 13 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 0.25 -0.01 -0.02 14 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 -0.25 -0.02 0.02 15 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 0.02 0.03 0.03 16 1 -0.05 0.14 -0.11 -0.14 -0.01 0.15 0.38 -0.28 0.03 17 8 0.04 0.01 0.04 0.00 0.07 -0.01 -0.13 -0.04 -0.08 18 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 0.13 -0.04 0.08 19 1 0.05 0.14 0.11 -0.15 0.01 0.14 -0.38 -0.28 -0.03 20 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 0.19 -0.07 0.02 21 1 -0.13 -0.02 -0.20 0.15 -0.11 0.22 -0.02 -0.02 -0.14 22 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 -0.19 -0.07 -0.02 23 1 0.13 -0.02 0.21 0.15 0.11 0.22 0.02 -0.02 0.14 16 17 18 A A A Frequencies -- 684.5393 799.7299 816.0030 Red. masses -- 10.3734 8.4740 3.2256 Frc consts -- 2.8640 3.1932 1.2654 IR Inten -- 2.7348 15.1053 59.2898 Raman Activ -- 11.0697 0.5314 2.4724 Depolar (P) -- 0.1366 0.7498 0.3558 Depolar (U) -- 0.2404 0.8570 0.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 2 6 0.02 0.00 0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 3 6 0.02 0.00 0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 4 6 0.02 0.11 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 5 6 0.00 0.05 -0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 6 6 -0.04 0.35 0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 7 8 0.23 0.00 0.12 0.00 -0.03 0.00 0.05 0.00 -0.13 8 6 -0.04 -0.35 0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 9 6 0.00 -0.05 -0.05 -0.13 0.36 -0.14 0.04 0.01 -0.05 10 6 -0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 11 6 -0.04 0.02 -0.03 0.00 0.00 0.02 0.02 0.03 0.01 12 1 0.11 -0.14 -0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 13 1 0.05 0.07 -0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 14 1 0.05 -0.07 -0.01 -0.03 -0.03 0.03 -0.22 -0.04 0.14 15 1 0.11 0.14 -0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 16 1 0.21 -0.22 0.07 0.03 0.31 0.25 0.42 0.03 -0.29 17 8 -0.11 0.39 -0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 18 8 -0.10 -0.39 -0.07 -0.08 -0.22 0.00 0.05 0.01 -0.05 19 1 0.21 0.22 0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 20 1 -0.01 0.02 -0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 21 1 -0.01 0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 22 1 -0.01 -0.02 -0.01 0.05 -0.02 0.02 -0.01 0.01 0.02 23 1 -0.01 -0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 19 20 21 A A A Frequencies -- 831.9924 844.5574 862.0928 Red. masses -- 1.4321 7.7591 3.5124 Frc consts -- 0.5840 3.2608 1.5380 IR Inten -- 20.5615 0.2384 2.7874 Raman Activ -- 8.0710 13.4731 19.8036 Depolar (P) -- 0.2243 0.7500 0.0035 Depolar (U) -- 0.3664 0.8571 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 0.08 0.16 0.06 2 6 -0.05 0.02 0.03 0.00 0.02 0.02 0.03 0.00 0.07 3 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 0.03 0.00 0.07 4 6 0.01 0.05 -0.01 0.01 0.01 -0.01 0.08 -0.16 0.06 5 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 -0.02 -0.01 6 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.01 7 8 0.00 0.00 -0.05 0.00 -0.01 0.00 0.01 0.00 0.00 8 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 9 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 0.02 -0.01 10 6 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.15 0.20 -0.10 11 6 0.00 -0.02 -0.01 0.03 0.00 0.00 -0.15 -0.20 -0.10 12 1 0.41 -0.13 -0.29 -0.01 0.01 0.01 0.32 0.14 0.13 13 1 0.35 -0.02 -0.22 0.04 0.00 0.00 0.08 -0.09 0.11 14 1 0.35 0.02 -0.22 -0.05 0.00 0.00 0.08 0.09 0.11 15 1 0.41 0.13 -0.29 0.00 0.01 0.00 0.32 -0.14 0.13 16 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 0.23 0.03 -0.18 17 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 18 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 19 1 -0.16 -0.01 0.12 -0.33 -0.05 0.27 0.22 -0.03 -0.18 20 1 0.00 0.04 0.00 0.04 -0.02 -0.01 -0.02 0.16 -0.11 21 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 -0.18 0.21 -0.16 22 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 -0.02 -0.16 -0.11 23 1 0.00 0.00 0.01 0.07 -0.01 0.08 -0.18 -0.21 -0.16 22 23 24 A A A Frequencies -- 886.8544 932.1547 952.9025 Red. masses -- 1.2235 7.8960 1.7372 Frc consts -- 0.5670 4.0424 0.9294 IR Inten -- 24.2290 1.4324 7.0961 Raman Activ -- 5.7595 5.1564 3.1220 Depolar (P) -- 0.6563 0.6495 0.7500 Depolar (U) -- 0.7925 0.7875 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 -0.02 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 4 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.03 0.02 0.02 5 6 0.00 -0.01 0.00 -0.30 -0.02 -0.28 0.01 -0.02 -0.01 6 6 0.01 0.00 -0.01 -0.01 -0.07 0.09 -0.01 0.00 0.01 7 8 0.00 0.00 0.00 0.31 0.00 0.26 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 -0.01 0.07 0.09 0.01 0.00 -0.01 9 6 0.00 0.01 0.00 -0.29 0.02 -0.28 -0.01 -0.02 0.01 10 6 -0.02 -0.03 0.08 0.01 0.00 0.01 0.13 0.00 0.04 11 6 -0.02 0.03 0.08 0.01 0.00 0.01 -0.13 0.00 -0.04 12 1 0.04 0.00 -0.08 0.05 -0.01 -0.03 -0.48 0.11 0.29 13 1 0.11 -0.06 -0.07 0.01 -0.01 0.00 -0.19 0.10 -0.05 14 1 0.11 0.06 -0.07 0.01 0.01 0.00 0.19 0.10 0.05 15 1 0.04 0.00 -0.08 0.05 0.01 -0.03 0.48 0.11 -0.29 16 1 0.21 0.03 -0.15 -0.38 -0.18 -0.13 0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.07 -0.09 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.07 0.09 0.03 0.00 0.00 0.00 19 1 0.21 -0.03 -0.15 -0.39 0.18 -0.12 -0.02 -0.02 0.02 20 1 0.35 -0.33 -0.02 0.09 -0.06 -0.01 -0.02 0.08 0.06 21 1 -0.10 0.24 -0.31 -0.02 0.04 -0.09 0.21 0.04 0.18 22 1 0.35 0.33 -0.02 0.09 0.07 -0.01 0.02 0.08 -0.06 23 1 -0.10 -0.24 -0.31 -0.02 -0.04 -0.09 -0.21 0.04 -0.18 25 26 27 A A A Frequencies -- 960.9704 961.8607 1013.9568 Red. masses -- 2.3628 1.2662 7.5645 Frc consts -- 1.2856 0.6902 4.5822 IR Inten -- 0.6033 69.3578 95.7256 Raman Activ -- 3.1082 10.4923 0.2206 Depolar (P) -- 0.7497 0.4160 0.7500 Depolar (U) -- 0.8569 0.5875 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 2 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 3 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 4 6 -0.10 0.16 0.00 -0.05 0.00 0.01 -0.01 0.03 0.00 5 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 -0.12 6 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 7 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.55 0.00 8 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 9 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.04 0.12 10 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 11 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 12 1 -0.09 0.22 0.32 -0.04 0.00 0.01 0.05 0.03 0.03 13 1 -0.12 -0.20 0.20 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 14 1 0.13 -0.20 -0.21 0.32 0.06 -0.19 0.02 -0.02 0.01 15 1 0.09 0.22 -0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 16 1 -0.03 -0.06 0.07 0.37 0.08 -0.32 -0.26 0.27 -0.34 17 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.02 18 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.02 19 1 0.05 -0.06 -0.09 0.37 -0.08 -0.32 0.26 0.27 0.34 20 1 -0.27 -0.20 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 21 1 -0.07 -0.18 0.01 0.03 -0.20 0.12 0.01 -0.04 0.04 22 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.01 23 1 0.07 -0.17 0.00 0.03 0.21 0.12 -0.01 -0.04 -0.04 28 29 30 A A A Frequencies -- 1072.5663 1073.3807 1105.5197 Red. masses -- 2.8639 1.5564 2.1454 Frc consts -- 1.9411 1.0566 1.5449 IR Inten -- 9.6563 16.2601 30.8317 Raman Activ -- 8.8556 8.9946 0.0228 Depolar (P) -- 0.2971 0.7491 0.7340 Depolar (U) -- 0.4581 0.8565 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 0.02 0.01 -0.06 -0.02 0.01 -0.11 0.00 2 6 -0.04 -0.12 -0.10 0.05 0.03 0.04 0.13 0.05 0.04 3 6 -0.05 0.13 -0.11 -0.05 0.03 -0.03 -0.13 0.05 -0.04 4 6 -0.01 0.14 0.02 -0.01 -0.07 0.02 -0.01 -0.11 0.00 5 6 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.07 -0.02 0.00 6 6 -0.01 0.00 0.01 -0.05 -0.03 -0.04 0.04 0.03 0.04 7 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 8 6 0.00 0.00 0.01 0.05 -0.03 0.04 -0.04 0.03 -0.04 9 6 0.00 0.01 -0.01 -0.07 0.01 0.01 0.07 -0.02 0.00 10 6 0.04 0.18 0.05 -0.05 0.02 0.02 -0.06 0.04 -0.07 11 6 0.04 -0.17 0.05 0.05 0.03 -0.02 0.06 0.04 0.07 12 1 -0.06 -0.11 0.44 -0.27 -0.01 0.07 -0.21 -0.07 0.08 13 1 -0.05 -0.12 -0.12 -0.07 0.03 0.12 -0.32 0.11 0.32 14 1 -0.04 0.13 -0.14 0.07 0.02 -0.11 0.33 0.11 -0.32 15 1 -0.02 0.11 0.43 0.28 -0.01 -0.11 0.21 -0.07 -0.07 16 1 -0.04 -0.09 0.10 -0.38 -0.14 0.39 0.22 0.14 -0.29 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.07 0.04 0.38 -0.15 -0.39 -0.22 0.14 0.30 20 1 0.20 0.24 0.08 0.14 0.02 0.03 -0.10 0.06 -0.07 21 1 0.04 0.25 0.02 -0.10 0.05 -0.12 -0.01 0.06 0.03 22 1 0.18 -0.23 0.08 -0.16 0.04 -0.03 0.10 0.06 0.07 23 1 0.06 -0.24 0.03 0.10 0.07 0.12 0.01 0.06 -0.03 31 32 33 A A A Frequencies -- 1119.8692 1148.3868 1164.4394 Red. masses -- 1.3556 1.5192 1.4045 Frc consts -- 1.0017 1.1804 1.1220 IR Inten -- 5.4786 0.3592 18.3126 Raman Activ -- 1.4169 0.9235 18.1753 Depolar (P) -- 0.1764 0.7498 0.3009 Depolar (U) -- 0.2999 0.8570 0.4626 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 2 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 3 6 -0.05 0.01 0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 4 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 0.05 0.01 0.01 5 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 6 6 0.00 0.00 0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 7 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.05 0.00 0.04 8 6 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 9 6 0.02 0.04 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 10 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 -0.02 -0.03 -0.01 11 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 -0.02 0.03 -0.02 12 1 -0.30 0.11 0.29 -0.24 0.01 0.13 -0.09 0.03 0.20 13 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 14 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 15 1 -0.30 -0.11 0.29 0.24 0.01 -0.12 -0.09 -0.03 0.20 16 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 -0.25 0.54 -0.22 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.04 0.27 0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 20 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 21 1 0.02 0.03 0.01 0.14 -0.03 0.20 0.02 0.05 0.01 22 1 -0.08 0.12 -0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 23 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.01 34 35 36 A A A Frequencies -- 1167.1811 1181.8671 1185.9612 Red. masses -- 2.3979 1.8477 1.6209 Frc consts -- 1.9247 1.5206 1.3432 IR Inten -- 64.7310 1.5971 1.8914 Raman Activ -- 0.9593 9.8031 1.3221 Depolar (P) -- 0.7500 0.3934 0.7494 Depolar (U) -- 0.8571 0.5646 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 2 6 0.00 0.02 0.03 0.00 0.11 0.07 -0.06 0.01 0.01 3 6 0.00 0.02 -0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 4 6 0.01 -0.03 -0.01 -0.02 -0.01 -0.08 -0.09 -0.01 0.05 5 6 0.05 0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 6 6 -0.10 -0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 7 8 0.00 0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 8 6 0.10 -0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 9 6 -0.05 0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 10 6 0.02 0.01 -0.05 0.03 0.11 0.03 -0.07 0.00 0.08 11 6 -0.02 0.01 0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 12 1 -0.06 -0.02 0.05 -0.43 0.07 -0.10 -0.32 0.08 0.24 13 1 0.11 0.01 -0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 14 1 -0.11 0.01 0.04 0.07 -0.37 -0.15 -0.23 -0.03 0.16 15 1 0.06 -0.02 -0.05 -0.42 -0.07 -0.11 0.33 0.08 -0.24 16 1 0.60 -0.13 -0.02 -0.09 0.10 -0.01 0.20 0.07 -0.18 17 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.60 -0.14 0.02 -0.09 -0.09 -0.01 -0.19 0.08 0.18 20 1 -0.14 0.03 -0.04 0.07 0.08 0.02 0.23 -0.12 0.04 21 1 0.07 -0.01 0.08 0.09 0.25 0.04 -0.16 0.09 -0.21 22 1 0.14 0.03 0.04 0.06 -0.08 0.02 -0.23 -0.11 -0.04 23 1 -0.07 -0.01 -0.08 0.09 -0.25 0.04 0.16 0.10 0.21 37 38 39 A A A Frequencies -- 1301.7650 1310.4554 1324.8812 Red. masses -- 1.2278 2.4395 1.4215 Frc consts -- 1.2259 2.4682 1.4701 IR Inten -- 1.8006 235.7950 83.8383 Raman Activ -- 12.0365 49.6198 2.6401 Depolar (P) -- 0.7500 0.2584 0.2465 Depolar (U) -- 0.8571 0.4106 0.3956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 2 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 3 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 4 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 5 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 6 6 0.00 0.00 0.00 0.14 0.08 0.12 -0.07 -0.04 -0.08 7 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 8 6 0.00 0.00 0.00 0.14 -0.08 0.12 -0.07 0.04 -0.08 9 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 10 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 11 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 12 1 0.29 -0.05 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 13 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.39 -0.20 14 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 15 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 16 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 17 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 19 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 20 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 21 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 22 1 0.02 -0.04 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 23 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 40 41 42 A A A Frequencies -- 1381.9494 1411.5205 1430.0410 Red. masses -- 1.1093 1.7971 1.0827 Frc consts -- 1.2482 2.1096 1.3046 IR Inten -- 4.0005 17.9262 1.2313 Raman Activ -- 10.0186 39.6581 5.5584 Depolar (P) -- 0.6900 0.2828 0.7498 Depolar (U) -- 0.8166 0.4409 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 2 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 -0.01 0.00 -0.01 3 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 0.01 0.00 0.01 4 6 -0.03 0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 5 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 6 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 9 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.01 10 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 0.03 0.00 -0.04 11 6 0.02 0.00 -0.04 -0.06 0.09 -0.02 -0.02 0.00 0.04 12 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 -0.03 0.01 -0.01 13 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 -0.03 0.01 14 1 0.02 0.16 0.09 -0.05 -0.13 -0.10 0.00 -0.03 -0.01 15 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 0.03 0.01 0.01 16 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 0.06 -0.04 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 0.06 0.04 20 1 -0.18 -0.22 -0.13 0.26 0.45 0.20 0.13 0.45 0.13 21 1 0.30 0.43 0.23 0.12 0.25 0.09 -0.18 -0.45 -0.13 22 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 -0.14 0.45 -0.13 23 1 0.30 -0.43 0.23 0.13 -0.26 0.09 0.18 -0.45 0.12 43 44 45 A A A Frequencies -- 1457.0333 1517.2732 1533.1673 Red. masses -- 1.6115 1.3736 1.4122 Frc consts -- 2.0156 1.8631 1.9558 IR Inten -- 0.0005 5.6840 2.7713 Raman Activ -- 0.5627 0.2049 0.5720 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 2 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 4 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 5 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 10 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 11 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 12 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 13 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 14 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 15 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 16 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 17 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 20 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 21 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 22 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 23 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 46 47 48 A A A Frequencies -- 1548.9764 1606.6056 1653.1996 Red. masses -- 2.3988 1.7340 1.1185 Frc consts -- 3.3910 2.6370 1.8010 IR Inten -- 40.6944 5.1538 7.5861 Raman Activ -- 84.1780 2.3367 19.2065 Depolar (P) -- 0.3092 0.7360 0.7500 Depolar (U) -- 0.4723 0.8479 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 -0.01 0.02 2 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 3 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 4 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 5 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.07 0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 11 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 12 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 13 1 0.02 -0.17 0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 14 1 0.02 0.18 0.12 -0.10 -0.25 -0.24 -0.01 -0.10 -0.03 15 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 16 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 17 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 20 1 -0.08 -0.24 -0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 21 1 -0.17 -0.30 -0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 22 1 -0.09 0.24 -0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 23 1 -0.17 0.31 -0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 49 50 51 A A A Frequencies -- 1661.3378 1685.1782 1721.5197 Red. masses -- 2.7371 1.2829 2.9304 Frc consts -- 4.4510 2.1465 5.1168 IR Inten -- 12.8520 4.9446 12.9221 Raman Activ -- 16.8716 18.4972 7.8442 Depolar (P) -- 0.5649 0.6603 0.7500 Depolar (U) -- 0.7220 0.7954 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.05 0.02 -0.03 0.03 0.09 -0.07 0.16 2 6 -0.02 0.18 -0.07 -0.01 0.07 -0.03 -0.08 0.11 -0.17 3 6 -0.02 -0.18 -0.07 -0.01 -0.07 -0.03 0.08 0.11 0.17 4 6 0.02 0.07 0.05 0.02 0.03 0.03 -0.09 -0.07 -0.16 5 6 0.01 -0.17 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.17 0.01 0.00 0.05 0.01 -0.01 0.00 0.00 10 6 -0.03 0.05 -0.02 0.04 -0.01 0.03 0.00 0.01 -0.01 11 6 -0.03 -0.05 -0.02 0.04 0.01 0.03 0.00 0.01 0.01 12 1 0.00 -0.07 0.07 0.00 -0.04 0.01 -0.16 -0.09 -0.20 13 1 0.05 -0.23 0.17 0.01 -0.08 0.06 0.01 -0.46 0.13 14 1 0.05 0.23 0.17 0.01 0.08 0.06 -0.01 -0.46 -0.13 15 1 0.00 0.07 0.07 0.00 0.04 0.01 0.16 -0.09 0.20 16 1 -0.12 0.07 -0.15 -0.01 0.01 -0.05 -0.03 0.00 0.02 17 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.07 -0.15 -0.01 -0.01 -0.05 0.03 0.00 -0.02 20 1 0.26 -0.24 -0.10 -0.47 0.15 0.05 -0.27 0.00 -0.03 21 1 0.03 -0.25 0.29 -0.12 0.18 -0.42 -0.06 0.06 -0.17 22 1 0.26 0.24 -0.10 -0.47 -0.15 0.05 0.27 0.00 0.03 23 1 0.03 0.25 0.29 -0.12 -0.18 -0.42 0.06 0.06 0.17 52 53 54 A A A Frequencies -- 1980.0999 2064.6084 3203.9559 Red. masses -- 12.7500 12.3291 1.0681 Frc consts -- 29.4533 30.9639 6.4600 IR Inten -- 655.9975 253.3746 14.9410 Raman Activ -- 21.6540 81.5294 53.2362 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 6 6 -0.24 0.51 -0.15 -0.21 0.54 -0.12 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 0.00 0.00 0.00 9 6 -0.02 -0.06 -0.02 0.04 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 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 12 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 13 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 16 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 17 8 0.14 -0.34 0.08 0.12 -0.31 0.07 0.00 0.00 0.00 18 8 -0.14 -0.34 -0.08 0.12 0.31 0.07 0.00 0.00 0.00 19 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.19 21 1 0.01 0.01 0.01 -0.01 -0.02 0.00 0.58 -0.20 -0.28 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 -0.19 23 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.58 -0.20 0.28 55 56 57 A A A Frequencies -- 3223.0881 3245.7598 3268.1300 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7915 6.9139 IR Inten -- 28.1929 8.5011 26.9718 Raman Activ -- 207.2332 32.5599 78.9324 Depolar (P) -- 0.1381 0.7500 0.7167 Depolar (U) -- 0.2427 0.8571 0.8349 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 -0.02 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 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 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 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 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 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 20 1 0.03 0.09 -0.26 -0.03 -0.24 0.64 0.03 0.23 -0.61 21 1 -0.55 0.19 0.27 -0.16 0.06 0.06 0.23 -0.09 -0.10 22 1 0.03 -0.09 -0.26 0.03 -0.24 -0.64 0.03 -0.23 -0.61 23 1 -0.56 -0.19 0.27 0.16 0.06 -0.06 0.23 0.09 -0.10 58 59 60 A A A Frequencies -- 3351.6399 3355.8765 3369.9687 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6058 0.6204 5.4052 Raman Activ -- 18.0559 98.1627 28.5104 Depolar (P) -- 0.7497 0.5643 0.7500 Depolar (U) -- 0.8570 0.7214 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.01 0.00 -0.04 0.01 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.02 -0.02 0.04 4 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.04 -0.01 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 0.08 0.54 -0.04 0.10 0.64 -0.05 0.07 0.43 -0.04 13 1 -0.22 -0.21 -0.31 -0.14 -0.14 -0.20 0.28 0.27 0.40 14 1 0.22 -0.22 0.31 -0.13 0.13 -0.19 -0.28 0.27 -0.40 15 1 -0.09 0.55 0.04 0.10 -0.63 -0.05 -0.06 0.43 0.04 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -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 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 20 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 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 -- 3384.8329 3454.5382 3472.9113 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6687 7.8194 IR Inten -- 3.2186 0.5656 2.0871 Raman Activ -- 150.2080 43.0662 76.4541 Depolar (P) -- 0.1575 0.7494 0.1334 Depolar (U) -- 0.2721 0.8568 0.2354 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 -0.03 -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 0.03 -0.04 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 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 13 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.27 -0.02 0.00 0.02 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 23 1 -0.01 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 -- 1459.452842016.504172683.68860 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 1 imaginary frequencies ignored. Zero-point vibrational energy 513179.6 (Joules/Mol) 122.65287 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.59 204.47 219.40 275.79 288.51 (Kelvin) 374.88 378.44 582.98 630.75 708.05 855.17 889.85 915.28 934.72 984.90 1150.63 1174.04 1197.05 1215.13 1240.36 1275.98 1341.16 1371.01 1382.62 1383.90 1458.86 1543.18 1544.35 1590.59 1611.24 1652.27 1675.37 1679.31 1700.44 1706.33 1872.95 1885.45 1906.21 1988.31 2030.86 2057.51 2096.34 2183.02 2205.88 2228.63 2311.54 2378.58 2390.29 2424.59 2476.88 2848.92 2970.51 4609.77 4637.30 4669.92 4702.10 4822.26 4828.35 4848.63 4870.01 4970.30 4996.74 Zero-point correction= 0.195460 (Hartree/Particle) Thermal correction to Energy= 0.204886 Thermal correction to Enthalpy= 0.205830 Thermal correction to Gibbs Free Energy= 0.160232 Sum of electronic and zero-point Energies= -605.414908 Sum of electronic and thermal Energies= -605.405482 Sum of electronic and thermal Enthalpies= -605.404538 Sum of electronic and thermal Free Energies= -605.450136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.568 36.966 95.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.790 31.004 24.084 Vibration 1 0.597 1.971 4.298 Vibration 2 0.616 1.911 2.775 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.658 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198839D-73 -73.701498 -169.703971 Total V=0 0.159798D+17 16.203571 37.310100 Vib (Bot) 0.211631D-87 -87.674421 -201.877814 Vib (Bot) 1 0.317251D+01 0.501403 1.154524 Vib (Bot) 2 0.142997D+01 0.155327 0.357654 Vib (Bot) 3 0.132878D+01 0.123452 0.284258 Vib (Bot) 4 0.104349D+01 0.018487 0.042568 Vib (Bot) 5 0.994166D+00 -0.002541 -0.005851 Vib (Bot) 6 0.745240D+00 -0.127704 -0.294049 Vib (Bot) 7 0.737334D+00 -0.132335 -0.304714 Vib (Bot) 8 0.438200D+00 -0.358328 -0.825080 Vib (Bot) 9 0.394833D+00 -0.403586 -0.929292 Vib (Bot) 10 0.336295D+00 -0.473280 -1.089767 Vib (Bot) 11 0.252673D+00 -0.597442 -1.375660 Vib (Bot) 12 0.236832D+00 -0.625559 -1.440404 Vib (V=0) 0.170078D+03 2.230648 5.136257 Vib (V=0) 1 0.371167D+01 0.569570 1.311483 Vib (V=0) 2 0.201487D+01 0.304246 0.700552 Vib (V=0) 3 0.191973D+01 0.283241 0.652186 Vib (V=0) 4 0.165709D+01 0.219347 0.505065 Vib (V=0) 5 0.161282D+01 0.207586 0.477984 Vib (V=0) 6 0.139743D+01 0.145330 0.334636 Vib (V=0) 7 0.139088D+01 0.143289 0.329935 Vib (V=0) 8 0.116485D+01 0.066268 0.152588 Vib (V=0) 9 0.113710D+01 0.055798 0.128479 Vib (V=0) 10 0.110257D+01 0.042407 0.097647 Vib (V=0) 11 0.106022D+01 0.025395 0.058474 Vib (V=0) 12 0.105325D+01 0.022533 0.051884 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 0.000066547 -0.000041677 -0.000097618 2 6 -0.000012192 -0.000042852 0.000046388 3 6 -0.000012123 0.000048558 0.000030724 4 6 0.000035506 -0.000006156 -0.000090175 5 6 0.000000287 -0.000010147 -0.000051226 6 6 -0.000037044 0.000054070 -0.000012199 7 8 0.000014152 0.000008301 0.000039428 8 6 -0.000004231 -0.000058995 0.000009718 9 6 -0.000068608 0.000069046 0.000063915 10 6 0.000004568 0.000004176 0.000015645 11 6 -0.000001191 0.000005115 0.000009080 12 1 0.000005518 -0.000001336 -0.000002817 13 1 0.000001180 -0.000000354 -0.000002190 14 1 0.000005372 0.000001221 -0.000003067 15 1 0.000014574 0.000004919 -0.000012421 16 1 -0.000036644 -0.000016810 0.000067076 17 8 0.000011901 0.000013859 0.000008638 18 8 0.000023605 -0.000022900 -0.000012977 19 1 -0.000010855 0.000002590 -0.000007411 20 1 -0.000004254 -0.000007485 0.000001505 21 1 0.000002376 0.000006230 -0.000005977 22 1 -0.000001294 -0.000004566 0.000002301 23 1 0.000002849 -0.000004807 0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097618 RMS 0.000031374 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 --- -0.16664 0.00078 0.00365 0.00601 0.00677 Eigenvalues --- 0.01264 0.01276 0.01755 0.02101 0.02866 Eigenvalues --- 0.03176 0.03411 0.04368 0.05241 0.05252 Eigenvalues --- 0.05405 0.05629 0.06175 0.06358 0.06574 Eigenvalues --- 0.07047 0.07339 0.07587 0.08960 0.10324 Eigenvalues --- 0.11717 0.12880 0.13844 0.15557 0.15664 Eigenvalues --- 0.18579 0.18810 0.19668 0.21597 0.22404 Eigenvalues --- 0.27182 0.28425 0.28545 0.30583 0.31900 Eigenvalues --- 0.34800 0.35226 0.41540 0.41632 0.53368 Eigenvalues --- 0.57970 0.62844 0.67296 0.69576 0.79106 Eigenvalues --- 0.83478 0.85261 0.85360 0.88766 0.98217 Eigenvalues --- 1.07131 1.12967 1.18376 1.20331 1.39843 Eigenvalues --- 1.42903 1.98932 2.13744 Eigenvalue 1 is -1.67D-01 should be greater than 0.000000 Eigenvector: X5 X9 Z5 Z9 Z4 1 0.35387 0.35347 -0.34157 -0.34117 0.31731 Z1 X4 X1 Y5 Y9 1 0.31706 -0.29615 -0.29570 0.13769 -0.13730 Angle between quadratic step and forces= 73.36 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000037 0.000004 -0.000017 -0.000010 -0.000017 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37079 0.00007 0.00000 0.00026 0.00035 -2.37044 Y1 2.56932 -0.00004 0.00000 -0.00047 -0.00043 2.56889 Z1 0.59709 -0.00010 0.00000 -0.00086 -0.00088 0.59622 X2 -1.54483 -0.00001 0.00000 -0.00041 -0.00039 -1.54522 Y2 1.31819 -0.00004 0.00000 -0.00005 -0.00003 1.31815 Z2 2.70962 0.00005 0.00000 -0.00001 -0.00002 2.70960 X3 -1.54403 -0.00001 0.00000 0.00030 0.00023 -1.54381 Y3 -1.32008 0.00005 0.00000 0.00017 0.00019 -1.31989 Z3 2.70947 0.00003 0.00000 0.00015 0.00013 2.70960 X4 -2.36815 0.00004 0.00000 0.00055 0.00046 -2.36770 Y4 -2.57139 -0.00001 0.00000 -0.00016 -0.00011 -2.57151 Z4 0.59622 -0.00009 0.00000 0.00001 0.00000 0.59622 X5 0.65309 0.00000 0.00000 -0.00034 -0.00037 0.65272 Y5 -1.29556 -0.00001 0.00000 0.00107 0.00101 -1.29455 Z5 -2.05051 -0.00005 0.00000 -0.00040 -0.00039 -2.05090 X6 2.75300 -0.00004 0.00000 -0.00073 -0.00080 2.75220 Y6 -2.16617 0.00005 0.00000 0.00034 0.00021 -2.16596 Z6 -0.41854 -0.00001 0.00000 -0.00049 -0.00045 -0.41900 X7 3.78505 0.00001 0.00000 -0.00058 -0.00058 3.78446 Y7 0.00243 0.00001 0.00000 -0.00027 -0.00044 0.00199 Z7 0.66430 0.00004 0.00000 0.00066 0.00070 0.66499 X8 2.74929 0.00000 0.00000 0.00051 0.00059 2.74988 Y8 2.16892 -0.00006 0.00000 0.00004 -0.00009 2.16883 Z8 -0.41962 0.00001 0.00000 0.00059 0.00062 -0.41900 X9 0.65160 -0.00007 0.00000 -0.00033 -0.00026 0.65134 Y9 1.29391 0.00007 0.00000 0.00132 0.00126 1.29517 Z9 -2.05168 0.00006 0.00000 0.00077 0.00078 -2.05090 X10 -4.49464 0.00000 0.00000 0.00042 0.00048 -4.49416 Y10 1.47236 0.00000 0.00000 -0.00077 -0.00066 1.47170 Z10 -0.98772 0.00002 0.00000 -0.00090 -0.00094 -0.98866 X11 -4.49225 0.00000 0.00000 -0.00029 -0.00033 -4.49258 Y11 -1.47593 0.00001 0.00000 -0.00078 -0.00066 -1.47659 Z11 -0.98947 0.00001 0.00000 0.00085 0.00081 -0.98866 X12 -2.06784 0.00001 0.00000 -0.00058 -0.00042 -2.06826 Y12 4.57085 0.00000 0.00000 -0.00029 -0.00025 4.57060 Z12 0.45093 0.00000 0.00000 -0.00051 -0.00053 0.45041 X13 -0.51672 0.00000 0.00000 -0.00069 -0.00065 -0.51737 Y13 2.31627 0.00000 0.00000 0.00040 0.00038 2.31665 Z13 4.14213 0.00000 0.00000 -0.00012 -0.00012 4.14200 X14 -0.51586 0.00001 0.00000 0.00108 0.00096 -0.51490 Y14 -2.31777 0.00000 0.00000 0.00050 0.00048 -2.31729 Z14 4.14219 0.00000 0.00000 -0.00019 -0.00019 4.14200 X15 -2.06466 0.00001 0.00000 0.00145 0.00129 -2.06337 Y15 -4.57291 0.00000 0.00000 -0.00002 0.00002 -4.57289 Z15 0.45055 -0.00001 0.00000 -0.00013 -0.00015 0.45040 X16 -0.10782 -0.00004 0.00000 -0.00175 -0.00180 -0.10963 Y16 -2.50535 -0.00002 0.00000 0.00105 0.00102 -2.50433 Z16 -3.46785 0.00007 0.00000 0.00048 0.00049 -3.46737 X17 3.53511 0.00001 0.00000 -0.00107 -0.00122 3.53390 Y17 -4.23101 0.00001 0.00000 0.00011 -0.00005 -4.23106 Z17 0.02468 0.00001 0.00000 -0.00087 -0.00083 0.02385 X18 3.52748 0.00002 0.00000 0.00173 0.00188 3.52936 Y18 4.23529 -0.00002 0.00000 -0.00037 -0.00053 4.23476 Z18 0.02347 -0.00001 0.00000 0.00034 0.00038 0.02385 X19 -0.11260 -0.00001 0.00000 0.00017 0.00029 -0.11231 Y19 2.50230 0.00000 0.00000 0.00186 0.00183 2.50413 Z19 -3.46828 -0.00001 0.00000 0.00091 0.00092 -3.46737 X20 -4.42635 0.00000 0.00000 0.00154 0.00165 -4.42470 Y20 2.20873 -0.00001 0.00000 -0.00204 -0.00193 2.20680 Z20 -2.89332 0.00000 0.00000 -0.00134 -0.00138 -2.89469 X21 -6.25239 0.00000 0.00000 0.00015 0.00023 -6.25216 Y21 2.13027 0.00001 0.00000 0.00023 0.00041 2.13067 Z21 -0.16230 -0.00001 0.00000 -0.00229 -0.00235 -0.16465 X22 -4.42080 0.00000 0.00000 -0.00149 -0.00153 -4.42233 Y22 -2.20979 0.00000 0.00000 -0.00194 -0.00182 -2.21161 Z22 -2.89592 0.00000 0.00000 0.00126 0.00122 -2.89470 X23 -6.24986 0.00000 0.00000 0.00005 -0.00002 -6.24988 Y23 -2.13764 0.00000 0.00000 0.00002 0.00020 -2.13744 Z23 -0.16684 0.00000 0.00000 0.00224 0.00218 -0.16466 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-3.952615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RHF|3-21G|C10H10O3|SL4911|01-Dec-2 013|0||# freq rhf/3-21g geom=connectivity||TS_Endo_HF_Optimization_Fre q||0,1|C,-1.2545673,1.359625,0.31596808|C,-0.81748816,0.69755402,1.433 86916|C,-0.81706694,-0.69855409,1.43378716|C,-1.25317187,-1.36072321,0 .31550608|C,0.34560015,-0.6855819,-1.08508103|C,1.45682631,-1.14628976 ,-0.22148296|O,2.00296116,0.00128442,0.35153008|C,1.45486194,1.1477414 1,-0.22205396|C,0.34481093,0.68470821,-1.08570303|C,-2.37846029,0.7791 3877,-0.52267799|C,-2.37719605,-0.78102634,-0.52360699|H,-1.09425146,2 .4187921,0.23862407|H,-0.27343621,1.22571714,2.19191822|H,-0.27297881, -1.22651104,2.19195222|H,-1.09257269,-2.41987926,0.23842007|H,-0.05705 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Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 12:41:50 2013.