Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5856. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EndoPRODUCT-fre.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60093 0.67117 1.46949 C -0.72424 1.30242 0.0985 C -0.72382 -1.30238 0.09934 C -0.60053 -0.67023 1.46991 H -0.52332 1.31035 2.33432 H -0.52233 -1.30878 2.33514 C 0.42772 0.77926 -0.80265 C 0.42777 -0.77944 -0.80243 H -0.70654 -2.40842 0.1453 H -0.70749 2.4085 0.14384 C -2.04026 -0.77366 -0.536 H -2.15688 -1.16643 -1.55981 H -2.90152 -1.15587 0.04022 C -2.04028 0.77286 -0.53698 H -2.15605 1.16431 -1.56142 H -2.90194 1.15584 0.03803 H 0.40515 1.23334 -1.81093 H 0.40468 -1.23393 -1.81052 O 1.72243 1.15213 -0.28295 O 1.72281 -1.15201 -0.28339 C 2.32586 0.00005 0.33509 H 2.10772 -0.00023 1.41224 H 3.38873 0.00002 0.05867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600927 0.671170 1.469490 2 6 0 -0.724238 1.302419 0.098503 3 6 0 -0.723818 -1.302379 0.099344 4 6 0 -0.600530 -0.670226 1.469914 5 1 0 -0.523315 1.310345 2.334320 6 1 0 -0.522333 -1.308784 2.335143 7 6 0 0.427724 0.779259 -0.802653 8 6 0 0.427766 -0.779435 -0.802432 9 1 0 -0.706541 -2.408423 0.145302 10 1 0 -0.707487 2.408495 0.143837 11 6 0 -2.040255 -0.773661 -0.536000 12 1 0 -2.156885 -1.166430 -1.559806 13 1 0 -2.901515 -1.155869 0.040217 14 6 0 -2.040276 0.772864 -0.536981 15 1 0 -2.156053 1.164307 -1.561420 16 1 0 -2.901941 1.155841 0.038034 17 1 0 0.405153 1.233336 -1.810931 18 1 0 0.404683 -1.233929 -1.810524 19 8 0 1.722429 1.152127 -0.282952 20 8 0 1.722812 -1.152007 -0.283393 21 6 0 2.325864 0.000048 0.335094 22 1 0 2.107719 -0.000227 1.412242 23 1 0 3.388728 0.000024 0.058671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514360 0.000000 3 C 2.405680 2.604798 0.000000 4 C 1.341396 2.405702 1.514358 0.000000 5 H 1.078193 2.244841 3.444074 2.162365 0.000000 6 H 2.162348 3.444083 2.244868 1.078189 2.619129 7 C 2.496486 1.553317 2.544182 2.884939 3.320712 8 C 2.885151 2.544192 1.553324 2.496573 3.887280 9 H 3.353882 3.711179 1.107133 2.187959 4.319098 10 H 2.187923 1.107131 3.711177 3.353870 2.457248 11 C 2.860278 2.538622 1.554417 2.471275 3.857839 12 H 3.869679 3.301164 2.196575 3.442043 4.895629 13 H 3.267047 3.284374 2.183421 2.752165 4.123221 14 C 2.471435 1.554421 2.538623 2.860595 3.291569 15 H 3.442095 2.196478 3.300602 3.869645 4.226577 16 H 2.752933 2.183468 3.284939 3.268225 3.309783 17 H 3.476980 2.219512 3.369507 3.924142 4.248657 18 H 3.924175 3.369259 2.219413 3.476994 4.951186 19 O 2.949637 2.480781 3.486384 3.433606 3.452320 20 O 3.434579 3.486847 2.480947 2.950274 4.238005 21 C 3.209885 3.324946 3.324523 3.209496 3.719086 22 H 2.791203 3.382717 3.381849 2.790491 3.080611 23 H 4.284646 4.314430 4.314040 4.284276 4.711645 6 7 8 9 10 6 H 0.000000 7 C 3.886939 0.000000 8 C 3.320734 1.558694 0.000000 9 H 2.457345 3.513758 2.199649 0.000000 10 H 4.319059 2.199763 3.513847 4.816918 0.000000 11 C 3.291490 2.928068 2.482367 2.217073 3.516328 12 H 4.226423 3.322528 2.720993 2.559968 4.217018 13 H 3.309165 3.941952 3.454833 2.529396 4.186787 14 C 3.858303 2.482266 2.927683 3.516383 2.217009 15 H 4.895756 2.720274 3.321192 4.216442 2.560127 16 H 4.124757 3.454741 3.941906 4.187513 2.529024 17 H 4.951013 1.106038 2.251406 4.280785 2.537732 18 H 4.248708 2.251502 1.106050 2.537619 4.280619 19 O 4.236680 1.444085 2.382634 4.331375 2.768592 20 O 3.452823 2.382577 1.444076 2.768414 4.331980 21 C 3.718261 2.346183 2.346132 3.877142 3.877939 22 H 3.079162 2.887168 2.886899 3.914665 3.916143 23 H 4.710807 3.180665 3.180621 4.751773 4.752574 11 12 13 14 15 11 C 0.000000 12 H 1.102746 0.000000 13 H 1.104481 1.764840 0.000000 14 C 1.546525 2.195593 2.189726 0.000000 15 H 2.195590 2.330738 2.916191 1.102773 0.000000 16 H 2.189748 2.915672 2.311711 1.104437 1.764844 17 H 3.410793 3.519372 4.479855 2.795551 2.574257 18 H 2.795350 2.574693 3.789760 3.409832 3.517237 19 O 4.234440 4.696290 5.178044 3.790293 4.083779 20 O 3.790466 4.084298 4.635638 4.234415 4.695131 21 C 4.518896 5.004633 5.361771 4.518953 5.003983 22 H 4.647530 5.327283 5.320751 4.647903 5.327153 23 H 5.515984 5.893548 6.395591 5.515992 5.892779 16 17 18 19 20 16 H 0.000000 17 H 3.789663 0.000000 18 H 4.479055 2.467265 0.000000 19 O 4.635498 2.019042 3.124611 0.000000 20 O 5.178592 3.124013 2.018986 2.304134 0.000000 21 C 5.362280 3.132978 3.133259 1.439931 1.439940 22 H 5.321807 3.848279 3.848191 2.085678 2.085648 23 H 6.396003 3.730709 3.731093 2.054410 2.054132 21 22 23 21 C 0.000000 22 H 1.099016 0.000000 23 H 1.098221 1.863636 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.600927 -0.671170 1.469490 2 6 0 0.724238 -1.302419 0.098503 3 6 0 0.723818 1.302379 0.099344 4 6 0 0.600530 0.670226 1.469914 5 1 0 0.523315 -1.310345 2.334320 6 1 0 0.522333 1.308784 2.335143 7 6 0 -0.427724 -0.779259 -0.802653 8 6 0 -0.427766 0.779435 -0.802432 9 1 0 0.706541 2.408423 0.145302 10 1 0 0.707487 -2.408495 0.143837 11 6 0 2.040255 0.773661 -0.536000 12 1 0 2.156885 1.166430 -1.559806 13 1 0 2.901515 1.155869 0.040217 14 6 0 2.040276 -0.772864 -0.536981 15 1 0 2.156053 -1.164307 -1.561420 16 1 0 2.901941 -1.155841 0.038034 17 1 0 -0.405153 -1.233336 -1.810931 18 1 0 -0.404683 1.233929 -1.810524 19 8 0 -1.722429 -1.152127 -0.282952 20 8 0 -1.722812 1.152007 -0.283393 21 6 0 -2.325864 -0.000048 0.335094 22 1 0 -2.107719 0.000227 1.412242 23 1 0 -3.388728 -0.000024 0.058671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270192 1.1689664 1.0615276 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0189178863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.114057315654 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10572 -1.04410 -0.96522 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77612 -0.76451 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63772 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55835 -0.53877 -0.51920 -0.51501 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48548 -0.47209 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38066 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06157 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14172 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159055 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854597 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899096 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.899139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858970 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867849 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858607 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271166 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862695 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862669 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483881 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483858 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773203 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884063 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865826 Mulliken charges: 1 1 C -0.159055 2 C -0.122491 3 C -0.122500 4 C -0.159161 5 H 0.145403 6 H 0.145406 7 C 0.100904 8 C 0.100861 9 H 0.141032 10 H 0.141030 11 C -0.271148 12 H 0.132151 13 H 0.141393 14 C -0.271166 15 H 0.132154 16 H 0.141383 17 H 0.137305 18 H 0.137331 19 O -0.483881 20 O -0.483858 21 C 0.226797 22 H 0.115937 23 H 0.134174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013652 2 C 0.018539 3 C 0.018532 4 C -0.013754 7 C 0.238209 8 C 0.238192 11 C 0.002396 14 C 0.002370 19 O -0.483881 20 O -0.483858 21 C 0.476908 APT charges: 1 1 C -0.180066 2 C -0.121268 3 C -0.121284 4 C -0.180195 5 H 0.162872 6 H 0.162877 7 C 0.267610 8 C 0.267644 9 H 0.125639 10 H 0.125641 11 C -0.278397 12 H 0.128533 13 H 0.137290 14 C -0.278415 15 H 0.128522 16 H 0.137299 17 H 0.093233 18 H 0.093279 19 O -0.648361 20 O -0.648390 21 C 0.472449 22 H 0.044640 23 H 0.108819 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017193 2 C 0.004374 3 C 0.004356 4 C -0.017318 7 C 0.360843 8 C 0.360923 11 C -0.012574 14 C -0.012594 19 O -0.648361 20 O -0.648390 21 C 0.625909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2766 Y= 0.0006 Z= -0.0415 Tot= 2.2769 N-N= 3.880189178863D+02 E-N=-6.996358087657D+02 KE=-3.767609078508D+01 Exact polarizability: 67.207 -0.007 75.388 -4.157 0.001 58.120 Approx polarizability: 46.587 -0.007 61.817 -5.056 0.001 43.058 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 --- -3.3275 -1.6462 -1.2698 -0.0031 0.0444 0.3592 Low frequencies --- 101.3192 184.7821 224.0807 Diagonal vibrational polarizability: 11.8269792 6.1678271 12.4343773 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 -- 101.3191 184.7821 224.0807 Red. masses -- 4.5763 2.5935 1.8994 Frc consts -- 0.0277 0.0522 0.0562 IR Inten -- 0.3338 7.2601 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 2 6 0.07 -0.03 -0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 3 6 -0.07 -0.03 0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 4 6 -0.06 -0.12 0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 5 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 6 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 7 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 8 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 9 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 10 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 11 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 12 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 13 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 14 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 15 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 16 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 17 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 18 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 19 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 20 8 -0.03 0.03 -0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 23 1 0.00 0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 238.7274 317.5291 352.4757 Red. masses -- 4.0602 4.6102 2.7529 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6593 0.7871 1.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 4 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 5 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.05 6 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 7 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 8 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 9 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 10 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 11 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 12 1 -0.17 0.00 -0.03 0.12 -0.12 0.07 0.33 0.01 0.18 13 1 -0.02 0.00 -0.11 0.05 -0.26 0.10 -0.04 -0.01 0.36 14 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 15 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 16 1 -0.02 0.00 -0.11 -0.05 -0.26 -0.10 -0.04 0.01 0.36 17 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 18 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 19 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 20 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 0.02 23 1 -0.02 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 7 8 9 A A A Frequencies -- 375.9823 457.2552 527.7081 Red. masses -- 3.3037 4.1010 3.5173 Frc consts -- 0.2752 0.5052 0.5771 IR Inten -- 0.3348 3.0812 0.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 -0.13 -0.12 0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 0.08 -0.06 0.13 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 -0.08 -0.06 -0.13 4 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 0.13 -0.12 -0.10 5 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 -0.02 0.14 6 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 -0.02 -0.14 7 6 0.07 0.06 0.04 -0.01 0.00 0.15 0.11 0.02 0.07 8 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 -0.11 0.02 -0.07 9 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 -0.13 -0.06 -0.05 10 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 0.13 -0.06 0.05 11 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 0.03 0.00 12 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 0.21 0.08 0.05 13 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 -0.12 0.03 0.20 14 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 0.03 0.00 15 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 -0.21 0.08 -0.05 16 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 0.12 0.03 -0.20 17 1 0.13 0.04 0.04 -0.01 0.03 0.13 0.23 -0.04 0.10 18 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 -0.23 -0.04 -0.10 19 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 0.10 0.09 -0.04 20 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 -0.10 0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 -0.13 0.00 10 11 12 A A A Frequencies -- 589.2121 621.6320 689.9392 Red. masses -- 4.2537 6.6801 6.7977 Frc consts -- 0.8701 1.5209 1.9065 IR Inten -- 0.1704 2.2268 0.1011 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 -0.15 0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 0.01 3 6 0.15 0.02 -0.09 -0.01 -0.36 0.00 -0.01 0.03 0.01 4 6 -0.08 -0.14 -0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 5 1 0.36 -0.06 0.21 0.05 -0.19 0.08 0.08 0.01 0.02 6 1 -0.36 -0.06 -0.21 0.05 0.19 0.08 0.08 -0.01 0.02 7 6 -0.05 0.09 0.04 -0.09 0.05 -0.19 0.13 0.07 -0.10 8 6 0.05 0.09 -0.04 -0.09 -0.05 -0.19 0.13 -0.07 -0.10 9 1 0.17 0.01 0.08 -0.04 -0.34 -0.01 -0.08 0.02 0.02 10 1 -0.17 0.01 -0.08 -0.04 0.34 -0.01 -0.08 -0.02 0.02 11 6 0.17 0.13 -0.08 0.13 -0.04 -0.07 -0.03 0.01 0.01 12 1 0.24 0.06 -0.10 0.02 0.06 -0.05 -0.09 -0.03 -0.01 13 1 0.21 0.06 -0.11 0.08 0.09 -0.08 0.01 0.02 -0.06 14 6 -0.17 0.13 0.08 0.13 0.04 -0.07 -0.03 -0.01 0.01 15 1 -0.24 0.06 0.10 0.02 -0.06 -0.05 -0.09 0.03 -0.01 16 1 -0.21 0.06 0.11 0.08 -0.09 -0.08 0.01 -0.02 -0.06 17 1 0.00 0.11 0.03 -0.09 -0.19 -0.07 -0.06 -0.16 0.00 18 1 0.00 0.11 -0.03 -0.09 0.19 -0.07 -0.06 0.16 0.00 19 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.05 0.37 -0.02 20 8 0.01 -0.06 -0.03 -0.01 0.01 0.02 0.05 -0.37 -0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 0.01 -0.22 0.00 0.20 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 -0.59 0.00 0.26 23 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.17 0.00 -0.11 13 14 15 A A A Frequencies -- 753.8084 787.0595 834.8643 Red. masses -- 5.4744 1.2792 1.4773 Frc consts -- 1.8328 0.4669 0.6067 IR Inten -- 0.6021 21.4428 55.5340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 5 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 6 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 7 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 8 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 9 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 10 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 0.01 -0.01 11 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 12 1 -0.08 -0.06 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 13 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 14 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 15 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 16 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 17 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 18 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 19 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 893.5534 912.3645 924.6838 Red. masses -- 2.9529 2.4796 3.2011 Frc consts -- 1.3891 1.2161 1.6126 IR Inten -- 31.0829 17.3781 12.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 3 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 5 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 6 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 7 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 8 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 9 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 10 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 11 6 0.09 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 12 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 13 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 14 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 15 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 16 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 17 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 18 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 19 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6699 965.7238 966.2127 Red. masses -- 1.5861 2.2640 1.8360 Frc consts -- 0.8517 1.2440 1.0099 IR Inten -- 5.6253 0.9952 0.4352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 0.01 0.08 2 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 3 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 4 6 0.12 0.00 0.07 0.00 0.00 0.02 0.10 0.01 -0.08 5 1 0.57 -0.10 -0.07 -0.07 0.08 0.09 0.33 0.19 0.24 6 1 -0.57 -0.10 0.07 -0.06 -0.09 0.09 -0.33 0.19 -0.24 7 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 8 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 9 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.01 -0.03 0.00 10 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 -0.02 -0.03 0.00 11 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.03 0.00 0.12 12 1 0.26 -0.03 -0.02 0.08 0.18 -0.02 -0.41 0.11 0.08 13 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.11 0.04 -0.16 14 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.04 0.00 -0.12 15 1 -0.26 -0.03 0.02 0.07 -0.18 -0.02 0.41 0.11 -0.08 16 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.11 0.04 0.16 17 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 18 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 19 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 0.03 0.00 0.15 0.00 -0.04 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 -0.10 0.00 0.22 0.00 -0.19 0.00 22 23 24 A A A Frequencies -- 988.4912 1000.1454 1034.7789 Red. masses -- 1.8847 1.7088 2.0042 Frc consts -- 1.0850 1.0071 1.2644 IR Inten -- 42.0433 14.3169 3.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 4 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 5 1 -0.19 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 0.19 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 7 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 8 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 9 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 10 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 11 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 12 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 13 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 14 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 15 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 16 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 17 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 18 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 19 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 20 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 23 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7201 1061.9656 1067.7809 Red. masses -- 2.2898 1.6424 1.3035 Frc consts -- 1.4866 1.0913 0.8757 IR Inten -- 2.2419 2.8224 4.6541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 0.01 0.01 2 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 3 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.01 -0.01 5 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 6 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 7 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 8 6 -0.03 0.09 0.06 -0.06 0.02 0.04 0.05 0.01 0.00 9 1 0.03 0.02 0.04 -0.44 0.00 -0.04 -0.29 -0.01 0.06 10 1 0.03 -0.02 0.04 0.44 0.00 0.04 0.29 -0.01 -0.06 11 6 0.03 0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 12 1 0.16 -0.20 -0.10 0.02 -0.18 -0.06 0.04 -0.10 -0.04 13 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 14 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 15 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 16 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 17 1 -0.28 -0.25 0.12 0.01 0.24 -0.12 -0.25 -0.03 0.01 18 1 -0.28 0.25 0.12 -0.01 0.24 0.12 0.25 -0.03 -0.01 19 8 0.01 0.10 0.03 -0.07 0.00 0.01 0.03 0.04 0.02 20 8 0.01 -0.10 0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 22 1 0.35 0.00 -0.18 0.00 0.46 0.00 0.00 -0.68 0.00 23 1 0.00 0.00 0.12 0.00 -0.20 0.00 0.00 0.41 0.00 28 29 30 A A A Frequencies -- 1081.5845 1086.4912 1108.8433 Red. masses -- 2.9771 1.5272 1.5129 Frc consts -- 2.0520 1.0622 1.0960 IR Inten -- 14.1510 14.2979 40.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 3 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 5 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 6 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 7 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 8 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 9 1 0.29 0.01 -0.22 0.01 -0.02 0.19 0.30 -0.02 0.30 10 1 -0.29 0.01 0.22 0.01 0.02 0.19 0.30 0.02 0.30 11 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 12 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.02 0.00 13 1 0.02 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 14 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 15 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 16 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 17 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 18 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 19 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 20 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 0.09 -0.07 0.00 0.02 22 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 23 1 0.00 0.56 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 31 32 33 A A A Frequencies -- 1115.2745 1115.5874 1144.4288 Red. masses -- 1.3610 1.3122 1.1290 Frc consts -- 0.9974 0.9622 0.8712 IR Inten -- 0.7113 0.9075 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.05 0.03 -0.04 0.01 0.00 -0.06 -0.01 0.01 0.03 3 6 0.05 -0.02 -0.04 -0.01 -0.01 0.05 0.01 0.01 -0.03 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 1 0.05 -0.36 -0.27 -0.02 0.15 0.11 0.01 -0.17 -0.12 6 1 0.05 0.34 -0.26 0.02 0.18 -0.14 -0.01 -0.17 0.12 7 6 0.01 -0.04 0.00 0.04 -0.01 0.01 -0.03 0.00 0.01 8 6 0.01 0.04 0.01 -0.04 -0.01 -0.01 0.04 0.00 -0.01 9 1 0.00 -0.03 0.37 -0.04 -0.02 0.39 -0.11 0.02 -0.42 10 1 -0.01 0.03 0.41 0.04 -0.02 -0.36 0.11 0.02 0.42 11 6 -0.04 0.08 0.04 -0.01 0.00 -0.08 -0.03 0.00 -0.03 12 1 -0.09 0.09 0.03 0.00 0.32 0.07 -0.12 0.32 0.08 13 1 0.06 -0.05 -0.03 0.12 -0.41 0.01 0.10 -0.27 -0.04 14 6 -0.04 -0.08 0.03 0.01 -0.01 0.09 0.03 0.00 0.03 15 1 -0.09 -0.12 0.04 -0.01 0.32 -0.06 0.12 0.32 -0.08 16 1 0.08 0.09 -0.03 -0.12 -0.40 -0.01 -0.10 -0.27 0.04 17 1 -0.16 0.25 -0.13 0.03 -0.08 0.03 -0.04 0.19 -0.07 18 1 -0.16 -0.25 -0.12 -0.04 -0.10 -0.04 0.04 0.19 0.07 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 23 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 1145.2869 1156.0529 1184.0227 Red. masses -- 4.0610 1.7009 1.4855 Frc consts -- 3.1384 1.3394 1.2270 IR Inten -- 155.2815 6.1747 2.2732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.05 0.03 -0.01 3 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 6 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 7 6 -0.19 -0.08 0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 8 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 9 1 -0.02 0.05 -0.30 -0.19 -0.04 0.24 0.30 0.00 -0.24 10 1 -0.01 -0.05 -0.28 -0.19 0.04 0.25 0.30 0.00 -0.24 11 6 0.00 0.10 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 12 1 -0.03 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 13 1 0.08 -0.03 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 14 6 0.00 -0.10 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 15 1 -0.03 -0.10 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 16 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 17 1 0.15 -0.35 0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 18 1 0.15 0.36 0.16 -0.09 -0.03 0.01 -0.08 -0.03 -0.02 19 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 22 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 0.13 0.03 0.00 -0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9387 1214.0602 1216.3822 Red. masses -- 1.8937 1.6050 1.6127 Frc consts -- 1.5932 1.3938 1.4059 IR Inten -- 0.7885 9.8900 0.6385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 3 6 -0.16 -0.01 0.01 0.02 0.03 0.06 -0.02 0.03 0.05 4 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 5 1 0.04 0.00 0.01 0.05 -0.24 -0.18 0.00 -0.06 -0.03 6 1 -0.04 0.00 -0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 7 6 -0.02 0.03 -0.02 -0.08 0.05 -0.04 0.06 -0.10 0.08 8 6 0.02 0.03 0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 9 1 0.50 0.01 -0.18 0.16 0.03 -0.04 0.31 0.02 0.09 10 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 11 6 0.08 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 12 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 13 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 14 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 15 1 0.08 0.11 -0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 16 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 17 1 -0.32 -0.17 0.06 0.57 0.08 -0.02 -0.11 0.50 -0.21 18 1 0.32 -0.17 -0.06 0.57 -0.08 -0.02 0.11 0.50 0.21 19 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 20 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 21 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 22 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 -0.27 0.00 23 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1232.1633 1234.2852 1265.9949 Red. masses -- 1.6107 1.8919 1.4283 Frc consts -- 1.4408 1.6982 1.3488 IR Inten -- 3.6878 3.3207 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 3 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 5 1 0.02 -0.02 -0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 6 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 7 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 8 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 9 1 0.16 -0.01 0.23 0.21 0.03 0.21 0.00 -0.03 0.39 10 1 -0.17 0.00 -0.23 0.21 -0.03 0.21 -0.01 -0.02 -0.39 11 6 0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 12 1 -0.12 0.04 0.00 -0.03 0.06 0.01 -0.02 0.08 0.05 13 1 0.04 -0.05 -0.01 -0.15 0.18 0.10 0.07 0.01 -0.12 14 6 -0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 15 1 0.12 0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 16 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 17 1 0.51 0.05 -0.03 -0.41 -0.17 0.10 -0.26 0.04 -0.04 18 1 -0.50 0.05 0.03 -0.42 0.17 0.11 0.26 0.04 0.04 19 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 20 8 0.04 0.03 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 21 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 22 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 23 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 43 44 45 A A A Frequencies -- 1269.8464 1284.4783 1290.6440 Red. masses -- 1.6492 1.1250 1.1234 Frc consts -- 1.5668 1.0936 1.1025 IR Inten -- 9.2972 19.2472 3.6512 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 6 1 -0.05 -0.10 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 7 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 8 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 9 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.02 0.00 -0.03 10 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 11 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 12 1 0.08 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 13 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.08 14 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 15 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 16 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 -0.02 0.07 0.08 17 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 -0.01 0.01 18 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 0.10 23 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 0.65 46 47 48 A A A Frequencies -- 1293.3450 1293.8492 1296.3261 Red. masses -- 1.6060 1.1333 1.6182 Frc consts -- 1.5828 1.1178 1.6021 IR Inten -- 6.3688 22.9054 0.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 2 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 3 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 4 6 0.00 -0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 5 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.15 0.08 6 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.15 -0.08 7 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 8 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 9 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 10 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 11 6 -0.03 0.03 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 12 1 0.07 -0.14 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 13 1 0.12 -0.18 -0.06 -0.13 -0.25 0.39 0.13 -0.34 0.04 14 6 0.04 0.03 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 15 1 -0.08 -0.13 0.04 -0.33 0.28 -0.17 0.05 -0.28 0.11 16 1 -0.12 -0.17 0.08 -0.12 0.26 0.39 -0.13 -0.34 -0.04 17 1 0.08 0.15 -0.07 -0.03 0.04 -0.03 -0.29 -0.04 0.01 18 1 -0.08 0.15 0.07 -0.02 -0.05 -0.03 0.29 -0.04 -0.01 19 8 0.04 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 0.48 0.00 0.17 -0.01 -0.03 0.00 -0.33 0.00 23 1 0.00 0.52 0.00 0.03 -0.01 -0.16 0.00 -0.38 0.00 49 50 51 A A A Frequencies -- 1312.0725 1332.5398 1745.9140 Red. masses -- 1.7608 1.7882 8.3662 Frc consts -- 1.7860 1.8708 15.0254 IR Inten -- 19.8495 16.7145 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 5 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 6 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 7 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 9 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 10 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 11 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 12 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 13 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 14 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 15 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 16 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 17 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 18 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5928 2666.5718 2688.6222 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5447 4.5297 4.6513 IR Inten -- 22.6014 0.1309 66.8526 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 12 1 0.00 0.00 0.00 -0.08 -0.19 0.46 -0.08 -0.19 0.46 13 1 0.00 0.00 0.00 0.40 0.18 0.24 0.39 0.18 0.23 14 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 15 1 0.00 0.00 0.00 0.07 -0.19 -0.46 -0.07 0.19 0.46 16 1 0.00 0.00 0.00 -0.40 0.18 -0.24 0.39 -0.18 0.23 17 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 18 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7701 2702.4338 2705.3084 Red. masses -- 1.0673 1.0617 1.0492 Frc consts -- 4.5700 4.5683 4.5241 IR Inten -- 17.4145 70.2026 40.6304 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 8 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 9 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 10 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 13 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 -0.01 16 1 0.02 -0.01 0.01 0.04 -0.02 0.02 -0.02 0.01 -0.01 17 1 -0.02 0.28 0.64 -0.02 0.25 0.57 0.01 -0.12 -0.27 18 1 0.03 0.28 -0.64 -0.02 -0.25 0.57 0.01 0.12 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.05 0.00 0.23 0.10 0.00 0.43 23 1 0.00 0.00 0.00 -0.37 0.00 -0.09 -0.76 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.5455 2719.0006 2748.0454 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6532 4.6805 IR Inten -- 97.8195 1.2530 27.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.70 0.03 -0.01 0.69 0.03 0.00 0.04 0.00 10 1 0.01 0.70 -0.03 -0.01 -0.69 0.03 0.00 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 12 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 0.18 -0.47 13 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.39 0.17 0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 15 1 0.00 -0.01 -0.03 0.00 0.02 0.05 -0.05 0.17 0.46 16 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.38 0.17 -0.26 17 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.00 18 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6954 2765.9431 2778.5604 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8298 4.9336 IR Inten -- 55.9895 93.7871 73.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 6 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 7 6 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 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 11 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.17 0.45 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 -0.38 -0.16 -0.26 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.17 0.47 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 -0.40 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.342431543.877751700.13595 X 0.99970 0.00001 -0.02439 Y 0.00000 1.00000 0.00004 Z 0.02439 -0.00004 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02702 1.16897 1.06153 Zero-point vibrational energy 485013.7 (Joules/Mol) 115.92107 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.78 265.86 322.40 343.48 456.85 (Kelvin) 507.13 540.95 657.89 759.25 847.74 894.39 992.67 1084.56 1132.40 1201.18 1285.62 1312.69 1330.41 1373.56 1389.46 1390.16 1422.22 1438.98 1488.81 1510.31 1527.93 1536.30 1556.16 1563.22 1595.38 1604.63 1605.08 1646.58 1647.81 1663.30 1703.54 1719.25 1746.76 1750.10 1772.81 1775.86 1821.48 1827.02 1848.08 1856.95 1860.83 1861.56 1865.12 1887.78 1917.23 2511.98 3827.99 3836.60 3868.32 3878.61 3888.19 3892.33 3909.94 3912.03 3953.82 3954.75 3979.57 3997.72 Zero-point correction= 0.184732 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151860 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078945 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.028 18.375 Vibration 1 0.604 1.948 3.429 Vibration 2 0.631 1.861 2.280 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141099D-69 -69.850476 -160.836664 Total V=0 0.131873D+16 15.120156 34.815446 Vib (Bot) 0.349761D-83 -83.456228 -192.165067 Vib (Bot) 1 0.202504D+01 0.306433 0.705588 Vib (Bot) 2 0.108515D+01 0.035488 0.081714 Vib (Bot) 3 0.881213D+00 -0.054919 -0.126456 Vib (Bot) 4 0.821834D+00 -0.085216 -0.196217 Vib (Bot) 5 0.592888D+00 -0.227027 -0.522749 Vib (Bot) 6 0.522596D+00 -0.281834 -0.648946 Vib (Bot) 7 0.482235D+00 -0.316741 -0.729324 Vib (Bot) 8 0.372819D+00 -0.428501 -0.986661 Vib (Bot) 9 0.303710D+00 -0.517541 -1.191683 Vib (Bot) 10 0.256230D+00 -0.591369 -1.361679 Vib (V=0) 0.326891D+02 1.514403 3.487043 Vib (V=0) 1 0.258585D+01 0.412604 0.950055 Vib (V=0) 2 0.169480D+01 0.229118 0.527563 Vib (V=0) 3 0.151318D+01 0.179891 0.414214 Vib (V=0) 4 0.146198D+01 0.164942 0.379794 Vib (V=0) 5 0.127558D+01 0.105706 0.243397 Vib (V=0) 6 0.122326D+01 0.087519 0.201520 Vib (V=0) 7 0.119466D+01 0.077244 0.177860 Vib (V=0) 8 0.112369D+01 0.050648 0.116622 Vib (V=0) 9 0.108501D+01 0.035435 0.081592 Vib (V=0) 10 0.106183D+01 0.026055 0.059995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547234D+06 5.738173 13.212632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005811 -0.000030855 0.000018276 2 6 0.000016956 -0.000008590 -0.000003169 3 6 0.000037673 0.000001624 -0.000002612 4 6 -0.000002654 0.000035024 0.000020516 5 1 0.000006221 -0.000003238 -0.000006070 6 1 -0.000004239 0.000000075 -0.000006525 7 6 -0.000003384 -0.000006133 0.000026343 8 6 -0.000008206 0.000001417 0.000019851 9 1 -0.000007792 -0.000002534 0.000001337 10 1 0.000004539 0.000002439 -0.000004601 11 6 -0.000030124 -0.000015430 -0.000012604 12 1 0.000006726 0.000000233 0.000001473 13 1 0.000005549 -0.000000191 -0.000004196 14 6 -0.000013291 0.000011118 -0.000024412 15 1 -0.000003543 -0.000003215 0.000007830 16 1 -0.000003836 0.000001758 0.000006983 17 1 0.000001720 0.000016986 0.000000651 18 1 0.000006373 -0.000005196 -0.000000696 19 8 0.000036848 0.000023592 -0.000033908 20 8 -0.000002048 -0.000021352 -0.000024582 21 6 -0.000020011 -0.000026723 0.000008837 22 1 0.000005293 0.000008577 0.000011844 23 1 -0.000022958 0.000020612 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037673 RMS 0.000015020 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 --- 0.00171 0.00330 0.00417 0.00957 0.01088 Eigenvalues --- 0.01289 0.01916 0.03613 0.03620 0.03901 Eigenvalues --- 0.04299 0.04300 0.04442 0.04698 0.04891 Eigenvalues --- 0.04892 0.04929 0.05148 0.05606 0.05727 Eigenvalues --- 0.05848 0.06416 0.06465 0.08394 0.08537 Eigenvalues --- 0.09505 0.11332 0.11472 0.12136 0.12713 Eigenvalues --- 0.13890 0.14630 0.14957 0.17989 0.18221 Eigenvalues --- 0.19773 0.21672 0.23907 0.28179 0.35202 Eigenvalues --- 0.37265 0.37457 0.40523 0.49320 0.49487 Eigenvalues --- 0.52611 0.55453 0.57714 0.58213 0.59309 Eigenvalues --- 0.62413 0.62894 0.63798 0.64375 0.65078 Eigenvalues --- 0.65257 0.65604 0.67886 0.68790 0.71586 Eigenvalues --- 0.74692 0.75252 1.44866 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- first point. TrRot= 0.000035 -0.000030 -0.000056 -0.000004 0.000016 -0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.13559 -0.00001 0.00000 0.00028 0.00037 -1.13522 Y1 1.26833 -0.00003 0.00000 -0.00020 -0.00022 1.26811 Z1 2.77693 0.00002 0.00000 0.00017 0.00013 2.77706 X2 -1.36861 0.00002 0.00000 0.00036 0.00042 -1.36820 Y2 2.46122 -0.00001 0.00000 -0.00016 -0.00018 2.46104 Z2 0.18614 0.00000 0.00000 0.00015 0.00011 0.18626 X3 -1.36782 0.00004 0.00000 -0.00007 -0.00005 -1.36787 Y3 -2.46114 0.00000 0.00000 -0.00007 -0.00009 -2.46123 Z3 0.18773 0.00000 0.00000 0.00003 0.00000 0.18773 X4 -1.13484 0.00000 0.00000 -0.00028 -0.00021 -1.13505 Y4 -1.26654 0.00004 0.00000 -0.00015 -0.00017 -1.26671 Z4 2.77773 0.00002 0.00000 0.00012 0.00009 2.77782 X5 -0.98892 0.00001 0.00000 0.00068 0.00080 -0.98812 Y5 2.47619 0.00000 0.00000 -0.00021 -0.00023 2.47596 Z5 4.41123 -0.00001 0.00000 0.00011 0.00007 4.41130 X6 -0.98707 0.00000 0.00000 -0.00082 -0.00073 -0.98779 Y6 -2.47324 0.00000 0.00000 -0.00030 -0.00032 -2.47357 Z6 4.41278 -0.00001 0.00000 0.00004 0.00000 4.41278 X7 0.80828 0.00000 0.00000 -0.00006 -0.00004 0.80824 Y7 1.47259 -0.00001 0.00000 -0.00024 -0.00027 1.47231 Z7 -1.51679 0.00003 0.00000 -0.00025 -0.00032 -1.51712 X8 0.80836 -0.00001 0.00000 0.00008 0.00008 0.80844 Y8 -1.47292 0.00000 0.00000 -0.00028 -0.00031 -1.47323 Z8 -1.51638 0.00002 0.00000 0.00021 0.00014 -1.51624 X9 -1.33517 -0.00001 0.00000 -0.00047 -0.00046 -1.33563 Y9 -4.55126 0.00000 0.00000 -0.00008 -0.00010 -4.55136 Z9 0.27458 0.00000 0.00000 0.00007 0.00003 0.27461 X10 -1.33696 0.00000 0.00000 0.00065 0.00072 -1.33624 Y10 4.55140 0.00000 0.00000 -0.00015 -0.00017 4.55123 Z10 0.27181 0.00000 0.00000 0.00011 0.00008 0.27189 X11 -3.85552 -0.00003 0.00000 0.00013 0.00014 -3.85539 Y11 -1.46201 -0.00002 0.00000 0.00011 0.00011 -1.46189 Z11 -1.01289 -0.00001 0.00000 -0.00047 -0.00046 -1.01336 X12 -4.07592 0.00001 0.00000 0.00106 0.00103 -4.07489 Y12 -2.20423 0.00000 0.00000 0.00076 0.00076 -2.20347 Z12 -2.94761 0.00000 0.00000 -0.00082 -0.00081 -2.94841 X13 -5.48307 0.00001 0.00000 -0.00015 -0.00013 -5.48319 Y13 -2.18428 0.00000 0.00000 -0.00043 -0.00042 -2.18470 Z13 0.07600 0.00000 0.00000 -0.00134 -0.00131 0.07469 X14 -3.85556 -0.00001 0.00000 -0.00005 -0.00002 -3.85558 Y14 1.46050 0.00001 0.00000 0.00016 0.00016 1.46066 Z14 -1.01475 -0.00002 0.00000 0.00051 0.00052 -1.01423 X15 -4.07435 0.00000 0.00000 -0.00084 -0.00084 -4.07519 Y15 2.20022 0.00000 0.00000 0.00083 0.00083 2.20105 Z15 -2.95066 0.00001 0.00000 0.00092 0.00093 -2.94973 X16 -5.48387 0.00000 0.00000 0.00034 0.00039 -5.48348 Y16 2.18422 0.00000 0.00000 -0.00034 -0.00033 2.18389 Z16 0.07187 0.00001 0.00000 0.00148 0.00152 0.07339 X17 0.76563 0.00000 0.00000 -0.00080 -0.00080 0.76483 Y17 2.33067 0.00002 0.00000 -0.00026 -0.00030 2.33037 Z17 -3.42216 0.00000 0.00000 -0.00030 -0.00037 -3.42253 X18 0.76474 0.00001 0.00000 0.00044 0.00040 0.76514 Y18 -2.33179 -0.00001 0.00000 -0.00062 -0.00065 -2.33244 Z18 -3.42139 0.00000 0.00000 0.00033 0.00026 -3.42113 X19 3.25492 0.00004 0.00000 0.00047 0.00051 3.25543 Y19 2.17720 0.00002 0.00000 -0.00010 -0.00015 2.17705 Z19 -0.53470 -0.00003 0.00000 -0.00167 -0.00178 -0.53648 X20 3.25564 0.00000 0.00000 0.00007 0.00008 3.25572 Y20 -2.17698 -0.00002 0.00000 -0.00002 -0.00008 -2.17706 Z20 -0.53554 -0.00002 0.00000 0.00047 0.00036 -0.53517 X21 4.39525 -0.00002 0.00000 -0.00037 -0.00033 4.39492 Y21 0.00009 -0.00003 0.00000 0.00040 0.00033 0.00042 Z21 0.63324 0.00001 0.00000 0.00017 0.00005 0.63328 X22 3.98301 0.00001 0.00000 -0.00121 -0.00113 3.98188 Y22 -0.00043 0.00001 0.00000 0.00150 0.00144 0.00101 Z22 2.66875 0.00001 0.00000 0.00002 -0.00010 2.66865 X23 6.40377 -0.00002 0.00000 -0.00023 -0.00019 6.40358 Y23 0.00005 0.00002 0.00000 0.00043 0.00036 0.00040 Z23 0.11087 0.00000 0.00000 0.00103 0.00087 0.11174 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001782 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-5.865592D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|EM2015|02-Nov-201 7|0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.600927,0.67117,1.46949|C,-0.724238,1.302419,0.09850 3|C,-0.723818,-1.302379,0.099344|C,-0.60053,-0.670226,1.469914|H,-0.52 3315,1.310345,2.33432|H,-0.522333,-1.308784,2.335143|C,0.427724,0.7792 59,-0.802653|C,0.427766,-0.779435,-0.802432|H,-0.706541,-2.408423,0.14 5302|H,-0.707487,2.408495,0.143837|C,-2.040255,-0.773661,-0.536|H,-2.1 56885,-1.16643,-1.559806|H,-2.901515,-1.155869,0.040217|C,-2.040276,0. 772864,-0.536981|H,-2.156053,1.164307,-1.56142|H,-2.901941,1.155841,0. 038034|H,0.405153,1.233336,-1.810931|H,0.404683,-1.233929,-1.810524|O, 1.722429,1.152127,-0.282952|O,1.722812,-1.152007,-0.283393|C,2.325864, 0.000048,0.335094|H,2.107719,-0.000227,1.412242|H,3.388728,0.000024,0. 058671||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=4.057e-0 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 22:39:29 2017.