Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10900. 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\EX2EXOPRODUCT-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 0.41764 0.77824 -0.85104 C -0.79325 1.30229 -0.03055 C -0.79277 -1.30244 -0.02851 C 0.4178 -0.7793 -0.85011 H 0.45596 1.22973 -1.86086 H 0.4556 -1.2322 -1.85933 C -2.02142 0.67023 -0.65968 H -2.8019 1.30712 -1.04392 C -2.02112 -0.6718 -0.65872 H -2.80108 -1.30962 -1.04252 H -0.81833 -2.40923 -0.03867 H -0.81894 2.40906 -0.04248 C -0.6936 -0.77102 1.42484 H -1.54007 -1.15806 2.0178 H 0.22513 -1.1652 1.89511 C -0.69403 0.77314 1.42371 H -1.54103 1.1606 2.01573 H 0.22433 1.16848 1.89356 O 1.67584 -1.15769 -0.25123 O 1.67511 1.15777 -0.25156 C 2.29475 0.00027 0.33658 H 2.11893 0.00058 1.42143 H 3.34978 0.00047 0.0273 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 0.417637 0.778240 -0.851035 2 6 0 -0.793245 1.302287 -0.030553 3 6 0 -0.792767 -1.302441 -0.028511 4 6 0 0.417798 -0.779304 -0.850106 5 1 0 0.455963 1.229726 -1.860861 6 1 0 0.455597 -1.232204 -1.859329 7 6 0 -2.021425 0.670233 -0.659677 8 1 0 -2.801898 1.307122 -1.043919 9 6 0 -2.021122 -0.671798 -0.658716 10 1 0 -2.801082 -1.309622 -1.042515 11 1 0 -0.818326 -2.409225 -0.038669 12 1 0 -0.818940 2.409058 -0.042478 13 6 0 -0.693601 -0.771016 1.424839 14 1 0 -1.540067 -1.158061 2.017802 15 1 0 0.225131 -1.165204 1.895108 16 6 0 -0.694033 0.773140 1.423711 17 1 0 -1.541026 1.160602 2.015732 18 1 0 0.224325 1.168475 1.893555 19 8 0 1.675844 -1.157691 -0.251231 20 8 0 1.675114 1.157770 -0.251562 21 6 0 2.294748 0.000270 0.336581 22 1 0 2.118934 0.000578 1.421431 23 1 0 3.349776 0.000469 0.027301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553722 0.000000 3 C 2.543788 2.604729 0.000000 4 C 1.557544 2.543878 1.553756 0.000000 5 H 1.106823 2.217163 3.365814 2.249285 0.000000 6 H 2.249441 3.365661 2.217034 1.106833 2.461931 7 C 2.448940 1.517800 2.408197 2.843805 2.809506 8 H 3.268383 2.249805 3.446372 3.841507 3.359619 9 C 2.843790 2.408170 1.517803 2.448779 3.346176 10 H 3.841352 3.446381 2.249797 3.267942 4.210264 11 H 3.513898 3.711606 1.107126 2.200699 4.264523 12 H 2.200558 1.107133 3.711618 3.513892 2.514502 13 C 2.968947 2.535090 1.550636 2.531926 4.015008 14 H 3.976442 3.287372 2.183277 3.493077 4.972895 15 H 3.369768 3.291470 2.180656 2.778892 4.460524 16 C 2.531858 1.550717 2.535100 2.969258 3.509897 17 H 3.492981 2.183239 3.287157 3.976588 4.361275 18 H 2.778926 2.180721 3.291541 3.370304 3.762054 19 O 2.385514 3.492362 2.482861 1.443782 3.127104 20 O 1.443835 2.482444 3.491823 2.385656 2.020235 21 C 2.353554 3.371311 3.370919 2.353487 3.117923 22 H 2.943344 3.504781 3.504025 2.943121 3.879397 23 H 3.158139 4.343121 4.342966 3.158225 3.667476 6 7 8 9 10 6 H 0.000000 7 C 3.345754 0.000000 8 H 4.210029 1.078150 0.000000 9 C 2.808854 1.342031 2.161971 0.000000 10 H 3.358443 2.162003 2.616745 1.078174 0.000000 11 H 2.514570 3.363950 4.330857 2.202233 2.479547 12 H 4.264291 2.202366 2.479772 3.364025 4.330998 13 C 3.509859 2.861035 3.854652 2.472521 3.289287 14 H 4.361229 3.277691 4.128375 2.762538 3.313408 15 H 3.762101 3.865588 4.890110 3.436731 4.220006 16 C 4.015147 2.472461 3.288986 2.861034 3.854844 17 H 4.972738 2.762075 3.312511 3.277324 4.128271 18 H 4.461041 3.436660 4.219716 3.865582 4.890251 19 O 2.020033 4.144627 5.172411 3.750959 4.548855 20 O 3.127957 3.750820 4.549041 4.144304 5.172036 21 C 3.118251 4.480037 5.439618 4.479847 5.439228 22 H 3.879411 4.682096 5.656818 4.681791 5.656343 23 H 3.668123 5.456219 6.379494 5.456107 6.379177 11 12 13 14 15 11 H 0.000000 12 H 4.818285 0.000000 13 C 2.200259 3.504511 0.000000 14 H 2.513045 4.181999 1.103591 0.000000 15 H 2.525051 4.197579 1.104810 1.769471 0.000000 16 C 3.504490 2.200350 1.544156 2.190492 2.196419 17 H 4.181689 2.513221 2.190532 2.318664 2.922881 18 H 4.197684 2.525009 2.196340 2.922548 2.333680 19 O 2.798643 4.357663 2.927968 3.935809 2.590636 20 O 4.357295 2.798168 3.484443 4.566232 3.479490 21 C 3.954454 3.954870 3.272525 4.344426 2.840889 22 H 4.070201 4.071229 2.916457 3.884120 2.273743 23 H 4.814982 4.815014 4.347091 5.405076 3.822421 16 17 18 19 20 16 C 0.000000 17 H 1.103636 0.000000 18 H 1.104728 1.769591 0.000000 19 O 3.485664 4.567478 3.481101 0.000000 20 O 2.927001 3.934995 2.589678 2.315461 0.000000 21 C 3.272918 4.345006 2.841746 1.438554 1.438633 22 H 2.917129 3.885120 2.275176 2.082238 2.082060 23 H 4.347341 5.405526 3.823034 2.054498 2.054654 21 22 23 21 C 0.000000 22 H 1.099004 0.000000 23 H 1.099426 1.859723 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 -0.417637 -0.778240 -0.851035 2 6 0 0.793245 -1.302287 -0.030553 3 6 0 0.792767 1.302441 -0.028511 4 6 0 -0.417798 0.779304 -0.850106 5 1 0 -0.455963 -1.229726 -1.860861 6 1 0 -0.455597 1.232204 -1.859329 7 6 0 2.021425 -0.670233 -0.659677 8 1 0 2.801898 -1.307122 -1.043919 9 6 0 2.021122 0.671798 -0.658716 10 1 0 2.801082 1.309622 -1.042515 11 1 0 0.818326 2.409225 -0.038669 12 1 0 0.818940 -2.409058 -0.042478 13 6 0 0.693601 0.771016 1.424839 14 1 0 1.540067 1.158061 2.017802 15 1 0 -0.225131 1.165204 1.895108 16 6 0 0.694033 -0.773140 1.423711 17 1 0 1.541026 -1.160602 2.015732 18 1 0 -0.224325 -1.168475 1.893555 19 8 0 -1.675844 1.157691 -0.251231 20 8 0 -1.675114 -1.157770 -0.251562 21 6 0 -2.294748 -0.000270 0.336581 22 1 0 -2.118934 -0.000578 1.421431 23 1 0 -3.349776 -0.000469 0.027301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948680 1.1847908 1.0820971 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 389.1734876525 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) = -0.113671548756 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16227 -1.10534 -1.04688 -0.97065 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64969 -0.63612 -0.61520 -0.56588 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51801 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47041 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11106 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13939 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16558 0.17454 0.18616 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.897349 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897375 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862256 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862219 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 4.172485 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853452 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860107 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 4.256673 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866128 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859157 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256622 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866132 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 6.486787 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486875 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770453 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888608 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867812 Mulliken charges: 1 1 C 0.102651 2 C -0.122131 3 C -0.122153 4 C 0.102625 5 H 0.137744 6 H 0.137781 7 C -0.172485 8 H 0.146547 9 C -0.172525 10 H 0.146548 11 H 0.139886 12 H 0.139893 13 C -0.256673 14 H 0.133872 15 H 0.140843 16 C -0.256622 17 H 0.133868 18 H 0.140867 19 O -0.486787 20 O -0.486875 21 C 0.229547 22 H 0.111392 23 H 0.132188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240395 2 C 0.017761 3 C 0.017733 4 C 0.240407 7 C -0.025938 9 C -0.025977 13 C 0.018041 16 C 0.018114 19 O -0.486787 20 O -0.486875 21 C 0.473127 APT charges: 1 1 C 0.263380 2 C -0.125193 3 C -0.125227 4 C 0.263506 5 H 0.093333 6 H 0.093396 7 C -0.194407 8 H 0.168842 9 C -0.194461 10 H 0.168838 11 H 0.124166 12 H 0.124175 13 C -0.254619 14 H 0.127467 15 H 0.132263 16 C -0.254544 17 H 0.127449 18 H 0.132301 19 O -0.647429 20 O -0.647385 21 C 0.477973 22 H 0.041639 23 H 0.104506 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356713 2 C -0.001018 3 C -0.001061 4 C 0.356902 7 C -0.025565 9 C -0.025623 13 C 0.005111 16 C 0.005206 19 O -0.647429 20 O -0.647385 21 C 0.624118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6028 Y= 0.0008 Z= 0.4169 Tot= 1.6562 N-N= 3.891734876525D+02 E-N=-7.018999928185D+02 KE=-3.769898398064D+01 Exact polarizability: 71.191 -0.001 75.886 -6.267 0.011 53.327 Approx polarizability: 51.221 0.000 61.837 -7.417 0.011 38.401 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 --- -2.0331 -1.2268 -0.0030 0.0914 0.2779 0.6901 Low frequencies --- 103.9622 155.9097 226.3660 Diagonal vibrational polarizability: 13.9840821 5.5512580 18.8671481 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 -- 103.9622 155.9097 226.3660 Red. masses -- 5.0761 2.3784 4.3507 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1653 15.2398 7.4811 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 5 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 6 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 7 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 8 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 9 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 10 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 11 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 12 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 14 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 -0.01 -0.03 15 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.30 0.00 0.28 16 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 17 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.31 0.00 -0.02 18 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 19 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 20 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 21 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 22 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 23 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 4 5 6 A A A Frequencies -- 230.6291 332.6939 349.4283 Red. masses -- 1.8275 4.4804 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2269 0.6236 2.4476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 0.20 -0.06 -0.08 0.01 -0.02 2 6 0.00 0.01 -0.01 -0.08 0.02 -0.02 -0.03 0.00 -0.09 3 6 0.00 0.01 0.01 0.08 0.02 0.02 -0.03 0.00 -0.09 4 6 0.00 0.00 0.01 -0.04 0.20 0.06 -0.08 -0.01 -0.02 5 1 -0.02 0.01 -0.02 0.03 0.33 -0.12 -0.12 0.00 -0.02 6 1 0.02 0.02 0.02 -0.03 0.33 0.12 -0.12 0.00 -0.02 7 6 0.01 0.03 0.02 -0.02 -0.17 -0.01 0.10 0.00 0.16 8 1 0.03 0.04 0.05 -0.08 -0.22 -0.02 0.25 0.00 0.45 9 6 -0.01 0.03 -0.02 0.02 -0.17 0.01 0.10 0.00 0.16 10 1 -0.03 0.04 -0.05 0.08 -0.22 0.02 0.25 0.00 0.45 11 1 -0.03 0.01 0.03 0.31 0.01 0.00 -0.06 0.00 -0.14 12 1 0.03 0.01 -0.03 -0.31 0.01 0.00 -0.06 0.00 -0.14 13 6 0.17 -0.01 0.02 -0.02 0.05 0.01 0.12 0.00 -0.07 14 1 0.40 -0.22 -0.16 -0.10 0.07 0.11 0.20 0.00 -0.19 15 1 0.36 0.18 0.23 -0.09 0.01 -0.08 0.18 0.00 0.05 16 6 -0.17 -0.01 -0.02 0.02 0.05 -0.01 0.12 0.00 -0.07 17 1 -0.40 -0.22 0.16 0.10 0.07 -0.11 0.20 0.00 -0.19 18 1 -0.37 0.18 -0.24 0.09 0.01 0.08 0.18 0.00 0.05 19 8 -0.04 -0.02 -0.05 -0.20 -0.03 -0.09 -0.08 -0.01 0.01 20 8 0.04 -0.02 0.05 0.20 -0.03 0.09 -0.08 0.01 0.01 21 6 0.00 -0.02 0.00 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 0.00 0.03 0.00 0.00 -0.02 0.00 -0.06 0.00 0.02 23 1 0.00 -0.06 0.00 0.00 -0.30 0.00 -0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7484 457.1555 534.4640 Red. masses -- 3.3998 4.1079 3.2037 Frc consts -- 0.2768 0.5058 0.5392 IR Inten -- 0.6523 2.3325 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.00 0.00 0.16 0.12 -0.01 0.05 2 6 0.07 -0.03 0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 3 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 4 6 -0.08 0.06 -0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 5 1 0.14 0.05 0.03 0.00 0.03 0.14 0.21 -0.07 0.07 6 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 7 6 0.12 -0.01 0.20 0.17 0.00 -0.08 0.02 -0.07 -0.15 8 1 0.29 0.02 0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 9 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 -0.02 -0.07 0.15 10 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 0.07 0.01 0.46 11 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 12 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 13 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 14 1 -0.02 -0.09 -0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 15 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 16 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 17 1 0.01 -0.09 0.10 -0.25 -0.03 0.19 -0.13 0.01 0.22 18 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 19 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 20 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 21 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 22 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 0.01 0.00 23 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 10 11 12 A A A Frequencies -- 570.4730 622.2519 691.0640 Red. masses -- 4.4274 6.3787 7.2659 Frc consts -- 0.8489 1.4552 2.0444 IR Inten -- 0.1531 3.0282 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.09 -0.10 0.04 -0.19 -0.13 -0.07 0.12 2 6 -0.09 0.05 0.15 -0.02 0.35 0.02 0.00 0.04 -0.02 3 6 0.09 0.05 -0.15 -0.02 -0.35 0.02 0.00 -0.04 -0.02 4 6 0.00 0.07 -0.09 -0.10 -0.04 -0.19 -0.13 0.07 0.12 5 1 0.11 0.02 0.10 -0.09 -0.20 -0.07 0.06 0.17 0.00 6 1 -0.11 0.02 -0.10 -0.09 0.20 -0.07 0.06 -0.17 0.00 7 6 -0.18 0.12 -0.02 0.16 0.01 -0.08 0.04 0.00 -0.02 8 1 -0.37 0.00 -0.21 -0.01 -0.17 -0.09 0.07 -0.03 0.10 9 6 0.18 0.12 0.02 0.16 -0.01 -0.08 0.04 0.00 -0.02 10 1 0.37 0.00 0.21 -0.01 0.17 -0.09 0.07 0.03 0.10 11 1 0.04 0.05 0.00 -0.08 -0.33 0.06 0.06 -0.04 -0.03 12 1 -0.04 0.05 0.00 -0.08 0.33 0.06 0.06 0.04 -0.03 13 6 0.03 -0.17 -0.18 -0.01 -0.04 0.20 -0.01 0.00 0.00 14 1 0.01 -0.14 -0.17 0.03 0.07 0.07 -0.03 0.01 0.02 15 1 -0.01 -0.11 -0.28 0.03 0.09 0.16 -0.02 0.01 -0.03 16 6 -0.03 -0.17 0.18 -0.01 0.04 0.20 -0.01 0.00 0.00 17 1 -0.01 -0.14 0.17 0.03 -0.07 0.07 -0.03 -0.01 0.02 18 1 0.01 -0.11 0.28 0.03 -0.09 0.16 -0.02 -0.01 -0.03 19 8 -0.01 -0.03 -0.01 0.00 0.00 0.02 -0.05 0.38 0.02 20 8 0.01 -0.03 0.01 0.00 0.00 0.02 -0.05 -0.38 0.02 21 6 0.00 -0.06 0.00 -0.02 0.00 0.02 0.23 0.00 -0.20 22 1 0.00 -0.04 0.00 -0.04 0.00 0.02 0.57 0.00 -0.24 23 1 0.00 -0.06 0.00 -0.02 0.00 0.01 0.18 0.00 0.04 13 14 15 A A A Frequencies -- 748.8500 793.6404 826.8623 Red. masses -- 5.6987 1.2885 1.5249 Frc consts -- 1.8829 0.4782 0.6143 IR Inten -- 0.9726 19.1051 58.5830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 0.03 0.02 0.06 2 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 3 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 4 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 0.03 -0.02 0.06 5 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 0.05 0.08 0.02 6 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 0.05 -0.08 0.02 7 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 -0.04 0.00 -0.11 8 1 0.18 -0.02 -0.11 0.07 0.02 0.18 0.29 -0.02 0.60 9 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 -0.04 0.00 -0.11 10 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 0.29 0.02 0.60 11 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 -0.03 0.01 12 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 0.02 0.01 13 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 -0.03 -0.01 0.03 14 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 0.04 -0.05 -0.05 15 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 0.04 0.09 0.07 16 6 0.04 -0.02 0.01 0.09 0.00 0.02 -0.03 0.01 0.03 17 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 0.04 0.05 -0.05 18 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 0.04 -0.09 0.07 19 8 0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 -0.03 -0.01 20 8 -0.17 -0.13 0.04 0.00 0.00 0.00 0.02 0.03 -0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 0.02 0.02 0.00 -0.04 16 17 18 A A A Frequencies -- 895.0100 907.2265 924.2667 Red. masses -- 3.4151 2.5127 2.9646 Frc consts -- 1.6118 1.2185 1.4921 IR Inten -- 22.4258 19.2267 13.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 2 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 3 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 4 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 5 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 6 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 7 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 8 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 9 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 10 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 11 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 12 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 13 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 14 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 15 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 16 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 17 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 18 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 19 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 20 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 21 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4776 965.2320 969.2103 Red. masses -- 1.5819 1.8179 2.3842 Frc consts -- 0.8509 0.9979 1.3195 IR Inten -- 0.1889 0.6646 8.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 2 6 -0.01 -0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 3 6 0.01 -0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 4 6 -0.02 0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 5 1 0.01 -0.01 0.03 0.11 0.02 -0.04 -0.10 0.29 -0.12 6 1 -0.01 -0.01 -0.03 -0.11 0.02 0.04 -0.10 -0.29 -0.12 7 6 0.09 0.01 0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 8 1 -0.19 0.06 -0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.12 9 6 -0.09 0.01 -0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 10 1 0.19 0.06 0.54 0.34 -0.18 0.23 0.06 -0.10 -0.11 11 1 0.00 -0.02 0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 12 1 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 13 6 0.08 0.01 0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 14 1 -0.11 -0.01 0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 15 1 -0.07 0.02 -0.23 0.07 -0.11 0.40 0.00 0.17 0.10 16 6 -0.08 0.01 -0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 17 1 0.11 -0.01 -0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 18 1 0.07 0.02 0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 19 8 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 21 6 0.00 -0.02 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 22 1 0.00 0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 23 1 0.00 -0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 22 23 24 A A A Frequencies -- 991.9320 994.6518 1035.6745 Red. masses -- 1.5930 1.8497 2.0486 Frc consts -- 0.9235 1.0782 1.2947 IR Inten -- 3.7278 44.7719 5.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 0.08 0.00 0.01 0.05 0.04 -0.06 2 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 3 6 0.00 0.00 0.02 0.00 0.01 -0.03 -0.04 0.09 0.04 4 6 0.05 -0.05 -0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.05 5 1 0.07 0.00 0.00 0.35 0.09 -0.03 0.12 0.23 -0.14 6 1 0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 7 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.09 -0.03 -0.06 8 1 0.01 -0.01 0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 9 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.09 0.03 -0.06 10 1 0.01 0.01 0.03 -0.07 -0.01 -0.16 0.08 0.08 0.00 11 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 -0.38 0.09 0.26 12 1 -0.11 0.00 0.07 0.02 0.00 0.08 -0.38 -0.09 0.26 13 6 0.00 -0.02 -0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 14 1 0.01 -0.05 -0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 15 1 0.00 -0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 16 6 0.00 0.02 -0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 17 1 0.01 0.05 -0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 18 1 0.00 0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 19 8 0.02 0.01 0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 20 8 0.02 -0.01 0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 21 6 -0.15 0.00 -0.11 0.00 0.16 0.00 -0.04 0.00 0.11 22 1 0.58 0.00 -0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 23 1 -0.31 0.00 0.66 0.00 0.61 0.00 0.02 0.00 -0.10 25 26 27 A A A Frequencies -- 1048.9065 1056.2930 1075.1120 Red. masses -- 2.2650 1.2780 2.3526 Frc consts -- 1.4682 0.8401 1.6021 IR Inten -- 5.2436 0.0104 19.9210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.05 -0.06 -0.01 0.04 0.09 0.03 -0.08 2 6 0.08 0.05 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 3 6 0.08 -0.05 0.01 0.01 -0.01 0.02 -0.06 0.01 -0.03 4 6 0.02 -0.09 -0.05 0.06 -0.01 -0.04 -0.09 0.03 0.08 5 1 0.25 0.16 -0.09 -0.13 -0.16 0.09 -0.17 0.00 -0.03 6 1 0.25 -0.16 -0.09 0.13 -0.16 -0.09 0.17 0.00 0.03 7 6 -0.10 0.01 0.04 0.02 0.00 0.01 -0.04 -0.01 0.00 8 1 0.04 0.18 0.03 0.03 0.05 -0.05 -0.12 -0.19 0.11 9 6 -0.10 -0.01 0.04 -0.02 0.00 -0.01 0.04 -0.01 0.00 10 1 0.04 -0.18 0.03 -0.03 0.05 0.05 0.12 -0.19 -0.12 11 1 0.02 -0.05 -0.06 0.07 0.00 0.09 -0.38 0.02 -0.17 12 1 0.01 0.05 -0.06 -0.07 0.00 -0.09 0.38 0.02 0.17 13 6 0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.05 -0.01 0.02 14 1 0.03 -0.29 0.15 0.02 0.00 -0.05 -0.05 0.06 0.08 15 1 0.04 0.32 -0.26 0.02 0.06 -0.01 -0.05 -0.16 -0.01 16 6 0.02 0.02 -0.02 0.01 0.00 0.02 -0.05 -0.01 -0.02 17 1 0.03 0.29 0.15 -0.02 0.00 0.05 0.05 0.07 -0.08 18 1 0.04 -0.32 -0.26 -0.02 0.06 0.01 0.05 -0.17 0.01 19 8 0.01 0.09 -0.03 -0.06 0.03 0.00 0.07 0.07 -0.07 20 8 0.01 -0.09 -0.03 0.06 0.03 0.00 -0.07 0.07 0.07 21 6 -0.10 0.00 0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 22 1 -0.23 0.00 0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 -0.01 0.00 0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2840 1089.9601 1093.2136 Red. masses -- 1.5636 1.2769 1.5861 Frc consts -- 1.0851 0.8938 1.1168 IR Inten -- 6.3057 1.9350 10.3510 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 0.03 -0.05 0.00 -0.08 0.00 0.05 2 6 -0.02 0.02 0.04 -0.01 0.03 -0.03 0.05 0.01 -0.03 3 6 -0.02 -0.02 0.04 -0.01 -0.03 -0.03 -0.05 0.01 0.03 4 6 0.07 0.00 -0.01 0.03 0.05 0.00 0.08 0.00 -0.05 5 1 0.27 -0.43 0.17 0.04 0.27 -0.15 -0.11 0.20 -0.05 6 1 0.27 0.43 0.17 0.04 -0.27 -0.15 0.11 0.20 0.05 7 6 0.00 0.01 -0.01 -0.02 0.02 0.02 -0.02 -0.03 0.01 8 1 -0.09 -0.15 0.09 -0.06 -0.03 0.00 -0.13 -0.20 0.07 9 6 0.00 -0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.03 -0.01 10 1 -0.09 0.15 0.09 -0.06 0.02 0.00 0.13 -0.20 -0.07 11 1 0.00 -0.01 -0.30 0.47 -0.03 0.06 -0.50 0.03 0.19 12 1 0.00 0.01 -0.30 0.47 0.03 0.05 0.50 0.03 -0.19 13 6 -0.01 0.11 -0.03 -0.01 -0.02 0.01 0.06 0.01 -0.02 14 1 0.01 0.18 -0.12 0.01 0.25 -0.19 -0.06 0.19 0.00 15 1 -0.01 -0.05 0.07 -0.02 -0.18 0.13 -0.04 -0.12 -0.07 16 6 -0.01 -0.11 -0.03 -0.01 0.02 0.01 -0.06 0.01 0.02 17 1 0.01 -0.18 -0.12 0.01 -0.25 -0.19 0.06 0.20 0.00 18 1 -0.01 0.06 0.07 -0.02 0.18 0.13 0.04 -0.12 0.07 19 8 -0.02 0.05 0.00 0.02 0.02 -0.01 -0.04 -0.02 0.03 20 8 -0.02 -0.05 0.00 0.02 -0.02 -0.01 0.04 -0.02 -0.03 21 6 -0.04 0.00 0.05 -0.08 0.00 0.05 0.00 0.07 0.00 22 1 -0.11 0.00 0.05 -0.04 0.00 0.04 0.00 -0.02 0.00 23 1 -0.03 0.00 0.02 -0.08 0.00 0.11 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1116.8168 1130.2498 1136.2578 Red. masses -- 1.5751 1.3610 1.1387 Frc consts -- 1.1575 1.0244 0.8662 IR Inten -- 0.9440 25.9407 0.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 0.06 0.03 0.01 0.01 0.00 -0.01 2 6 0.00 -0.01 0.09 0.03 0.03 -0.05 -0.01 -0.01 -0.01 3 6 0.00 -0.01 -0.09 0.03 -0.03 -0.05 0.01 -0.01 0.01 4 6 0.10 0.01 -0.01 0.06 -0.03 0.01 -0.01 0.00 0.01 5 1 -0.10 0.19 -0.07 -0.04 -0.19 0.11 0.04 -0.14 0.05 6 1 0.10 0.19 0.07 -0.04 0.18 0.11 -0.04 -0.14 -0.05 7 6 0.02 0.01 -0.02 -0.04 0.00 0.02 0.00 0.01 0.00 8 1 0.12 0.16 -0.03 0.26 0.46 -0.15 0.03 0.06 -0.02 9 6 -0.02 0.01 0.02 -0.04 0.00 0.02 0.00 0.01 0.00 10 1 -0.12 0.16 0.03 0.26 -0.46 -0.15 -0.04 0.07 0.02 11 1 -0.01 -0.01 -0.55 -0.13 -0.02 0.05 0.24 -0.01 0.06 12 1 0.01 -0.01 0.55 -0.13 0.02 0.05 -0.24 -0.01 -0.06 13 6 0.01 -0.02 0.07 -0.02 -0.05 0.02 0.07 0.00 0.00 14 1 0.00 -0.05 0.08 0.03 0.22 -0.22 -0.03 0.44 -0.15 15 1 -0.04 -0.21 0.10 -0.01 -0.11 0.09 -0.04 -0.41 0.13 16 6 -0.01 -0.02 -0.07 -0.02 0.05 0.02 -0.07 0.00 0.00 17 1 0.00 -0.05 -0.08 0.03 -0.22 -0.22 0.03 0.44 0.15 18 1 0.04 -0.21 -0.10 -0.01 0.10 0.09 0.05 -0.41 -0.14 19 8 -0.02 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 20 8 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.15 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1145.3127 1161.6851 1194.8141 Red. masses -- 2.7340 2.0754 1.7139 Frc consts -- 2.1130 1.6501 1.4416 IR Inten -- 116.3765 63.6862 4.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 -0.04 -0.02 -0.02 2 6 -0.02 0.03 -0.07 -0.04 -0.01 -0.10 0.00 0.03 0.07 3 6 -0.02 -0.03 -0.07 -0.04 0.01 -0.10 0.00 -0.03 0.07 4 6 0.19 0.00 -0.02 -0.01 0.11 0.05 -0.04 0.02 -0.02 5 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 0.26 0.23 -0.12 6 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 0.26 -0.23 -0.12 7 6 -0.03 0.00 0.02 0.02 -0.02 0.01 0.01 0.00 -0.01 8 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 0.16 0.21 -0.05 9 6 -0.03 0.00 0.02 0.02 0.02 0.01 0.01 0.00 -0.01 10 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 0.16 -0.21 -0.05 11 1 0.02 -0.01 0.14 -0.25 0.03 0.31 -0.04 -0.01 0.32 12 1 0.02 0.01 0.14 -0.25 -0.03 0.31 -0.04 0.01 0.32 13 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 0.13 -0.05 14 1 0.03 0.05 -0.03 0.01 0.16 -0.07 0.02 0.25 -0.16 15 1 -0.01 0.30 -0.27 0.00 0.35 -0.27 0.00 0.23 -0.14 16 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 -0.13 -0.05 17 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 0.02 -0.25 -0.16 18 1 -0.01 -0.29 -0.27 0.00 -0.35 -0.27 0.00 -0.23 -0.14 19 8 -0.13 0.00 0.06 0.07 0.03 -0.05 -0.02 -0.04 0.03 20 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 -0.02 0.04 0.03 21 6 0.10 0.00 -0.06 -0.11 0.00 0.07 0.04 0.00 -0.03 22 1 -0.11 0.00 -0.01 0.02 0.00 0.03 0.02 0.00 -0.02 23 1 0.05 0.00 -0.02 -0.08 0.00 0.08 0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.5846 1213.0527 1218.3083 Red. masses -- 2.1993 1.4881 1.6192 Frc consts -- 1.8990 1.2901 1.4160 IR Inten -- 0.1325 1.8862 9.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 2 6 -0.04 0.02 -0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 3 6 0.04 0.02 0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 4 6 -0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 5 1 -0.25 0.37 -0.12 0.42 0.35 -0.17 0.50 0.06 -0.07 6 1 0.25 0.37 0.12 -0.41 0.35 0.17 0.50 -0.06 -0.07 7 6 0.01 0.02 0.02 0.04 0.00 -0.01 0.02 0.01 0.00 8 1 -0.08 -0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 9 6 -0.01 0.02 -0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 10 1 0.08 -0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 11 1 0.13 0.01 -0.41 -0.08 0.02 0.24 0.01 -0.01 -0.25 12 1 -0.13 0.01 0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 13 6 0.00 0.00 -0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 14 1 -0.01 0.00 -0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 15 1 0.03 -0.12 0.10 0.00 -0.05 0.06 -0.01 -0.02 -0.03 16 6 0.00 0.00 0.08 0.01 0.00 -0.02 0.02 0.05 0.02 17 1 0.01 -0.01 0.02 -0.03 0.07 0.08 -0.03 0.22 0.19 18 1 -0.03 -0.12 -0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 19 8 0.00 0.01 0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 20 8 0.00 0.01 -0.01 -0.03 0.05 0.05 -0.03 0.03 0.03 21 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 22 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 23 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 40 41 42 A A A Frequencies -- 1230.7726 1241.3202 1262.7417 Red. masses -- 1.4897 1.7883 1.6017 Frc consts -- 1.3296 1.6235 1.5047 IR Inten -- 0.6273 3.0046 0.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 2 6 -0.12 -0.01 -0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 3 6 0.12 -0.01 0.06 0.06 0.06 -0.05 -0.08 -0.01 0.09 4 6 0.00 0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 5 1 0.20 -0.23 0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 6 1 -0.20 -0.23 -0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 7 6 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 8 1 0.12 0.17 -0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.04 9 6 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 10 1 -0.13 0.18 0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 11 1 -0.47 0.00 -0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 12 1 0.47 0.00 0.22 0.06 -0.04 0.04 -0.12 -0.01 0.27 13 6 -0.02 0.00 -0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 14 1 0.02 0.05 -0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 15 1 0.03 -0.04 0.11 0.01 0.07 -0.03 0.06 0.09 0.00 16 6 0.02 0.00 0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 17 1 -0.02 0.05 0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 18 1 -0.03 -0.04 -0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 19 8 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 20 8 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 21 6 0.00 -0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 22 1 0.00 0.16 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 23 1 0.00 0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 43 44 45 A A A Frequencies -- 1265.7078 1283.8356 1287.6822 Red. masses -- 1.9365 1.1923 1.1448 Frc consts -- 1.8279 1.1578 1.1184 IR Inten -- 3.3443 10.5164 2.1304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.01 0.01 -0.01 0.00 -0.03 0.02 0.01 2 6 0.14 0.04 0.02 0.01 0.02 0.03 0.00 -0.01 -0.01 3 6 0.14 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 4 6 -0.01 0.13 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.01 5 1 -0.02 0.21 -0.13 -0.08 0.04 -0.02 0.00 -0.04 0.03 6 1 -0.02 -0.21 -0.13 0.08 0.04 0.02 0.00 0.04 0.03 7 6 -0.05 -0.01 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 8 1 -0.10 -0.13 0.10 0.14 0.23 -0.07 0.00 -0.01 0.00 9 6 -0.05 0.01 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 10 1 -0.10 0.12 0.10 -0.14 0.23 0.07 0.00 0.01 0.00 11 1 -0.47 -0.01 -0.27 -0.02 0.02 0.11 0.04 0.00 0.07 12 1 -0.47 0.01 -0.27 0.02 0.02 -0.11 0.04 0.00 0.07 13 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 14 1 0.05 0.09 -0.15 -0.29 0.06 0.34 0.10 -0.09 -0.07 15 1 0.00 -0.09 0.08 0.25 0.09 0.35 -0.09 -0.09 -0.08 16 6 -0.02 0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 17 1 0.05 -0.08 -0.15 0.29 0.06 -0.34 0.10 0.09 -0.07 18 1 0.00 0.09 0.08 -0.25 0.09 -0.35 -0.09 0.09 -0.08 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.05 22 1 -0.12 0.00 0.01 0.00 -0.03 0.00 -0.67 0.00 0.07 23 1 -0.05 0.00 0.15 0.00 -0.03 0.00 -0.14 0.00 0.64 46 47 48 A A A Frequencies -- 1290.3328 1295.4047 1298.4575 Red. masses -- 1.4990 1.1756 1.5953 Frc consts -- 1.4704 1.1624 1.5847 IR Inten -- 4.2558 14.7225 11.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 2 6 0.04 0.02 -0.03 -0.01 -0.01 0.03 -0.04 -0.01 0.03 3 6 -0.04 0.02 0.03 -0.01 0.01 0.03 0.04 -0.01 -0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 5 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 6 1 -0.01 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 -0.06 7 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 0.02 0.01 -0.01 8 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.00 -0.02 0.01 9 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 10 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.01 -0.02 -0.01 11 1 -0.01 0.01 0.08 0.03 0.01 -0.11 -0.10 -0.01 0.01 12 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 0.10 -0.01 -0.01 13 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 14 1 0.20 -0.33 -0.04 -0.28 0.31 0.17 0.01 0.08 -0.06 15 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 0.01 0.05 -0.01 16 6 -0.01 0.06 0.02 0.01 0.06 -0.04 0.01 -0.02 -0.03 17 1 -0.20 -0.33 0.04 -0.29 -0.31 0.17 -0.01 0.08 0.06 18 1 0.21 -0.28 0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 19 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 20 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 0.14 0.00 22 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 -0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 -0.63 0.00 49 50 51 A A A Frequencies -- 1300.1647 1327.6168 1740.6844 Red. masses -- 1.4983 1.6346 8.4052 Frc consts -- 1.4922 1.6975 15.0052 IR Inten -- 25.0241 14.6266 0.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 2 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 -0.05 0.03 0.11 0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 5 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 6 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 7 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 8 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 9 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 10 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 11 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 12 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 13 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 14 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 15 1 -0.14 0.12 -0.39 -0.02 -0.36 0.25 0.00 0.01 -0.01 16 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 17 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 18 1 -0.14 -0.12 -0.39 0.03 -0.36 -0.25 0.00 -0.01 -0.01 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2656.0521 2665.7111 2687.6801 Red. masses -- 1.0905 1.0812 1.0920 Frc consts -- 4.5326 4.5268 4.6478 IR Inten -- 20.0990 0.1361 85.0297 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 14 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 15 1 0.02 -0.01 -0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 16 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 17 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 18 1 0.01 0.01 -0.01 -0.41 -0.19 0.24 0.42 0.20 -0.24 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 -0.09 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 0.02 55 56 57 A A A Frequencies -- 2693.0964 2699.4778 2701.9341 Red. masses -- 1.0671 1.0570 1.0526 Frc consts -- 4.5600 4.5380 4.5275 IR Inten -- 17.4914 55.7670 35.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 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 -0.02 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 5 1 0.01 0.28 0.65 0.01 0.22 0.51 -0.01 -0.17 -0.38 6 1 -0.01 0.28 -0.64 0.01 -0.23 0.51 -0.01 0.17 -0.38 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 12 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -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 0.03 0.00 -0.01 0.04 0.00 -0.02 22 1 0.00 0.00 0.00 0.06 0.00 0.33 0.07 0.00 0.41 23 1 0.00 0.00 0.00 -0.49 0.00 -0.13 -0.65 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.1967 2718.6361 2745.7499 Red. masses -- 1.0676 1.0683 1.0519 Frc consts -- 4.6439 4.6520 4.6723 IR Inten -- 94.9966 2.9183 28.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 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 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 6 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 11 1 0.02 0.69 -0.01 0.02 0.70 -0.01 0.00 -0.05 0.00 12 1 -0.02 0.71 0.01 0.02 -0.68 -0.01 0.00 -0.05 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 14 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 -0.40 -0.18 -0.28 15 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.40 -0.16 -0.20 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 17 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 0.40 -0.18 0.27 18 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 -0.40 -0.17 0.20 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 -0.03 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1348 2764.8900 2777.5455 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6434 4.8268 4.9295 IR Inten -- 41.9225 96.0676 89.2383 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 8 1 -0.03 0.02 0.01 -0.50 0.42 0.25 0.50 -0.42 -0.25 9 6 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 -0.04 0.02 10 1 -0.03 -0.02 0.01 0.51 0.42 -0.25 0.50 0.42 -0.25 11 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 13 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 15 1 -0.39 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 16 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 -0.40 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 904.692041523.257321667.81816 X 0.99996 0.00001 -0.00871 Y -0.00001 1.00000 -0.00006 Z 0.00871 0.00006 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99487 1.18479 1.08210 Zero-point vibrational energy 484660.2 (Joules/Mol) 115.83656 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.58 224.32 325.69 331.82 478.67 (Kelvin) 502.75 534.86 657.74 768.97 820.78 895.28 994.29 1077.43 1141.87 1189.67 1287.72 1305.30 1329.81 1374.72 1388.75 1394.48 1427.17 1431.08 1490.10 1509.14 1519.77 1546.84 1561.48 1568.21 1572.89 1606.85 1626.18 1634.82 1647.85 1671.40 1719.07 1741.76 1745.31 1752.87 1770.80 1785.98 1816.80 1821.07 1847.15 1852.69 1856.50 1863.80 1868.19 1870.64 1910.14 2504.45 3821.46 3835.36 3866.97 3874.76 3883.94 3887.48 3909.44 3911.51 3950.52 3951.07 3978.06 3996.26 Zero-point correction= 0.184597 (Hartree/Particle) Thermal correction to Energy= 0.192916 Thermal correction to Enthalpy= 0.193860 Thermal correction to Gibbs Free Energy= 0.151644 Sum of electronic and zero-point Energies= 0.070926 Sum of electronic and thermal Energies= 0.079244 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.041 88.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.079 18.663 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.908 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177308D-69 -69.751271 -160.608238 Total V=0 0.143688D+16 15.157419 34.901247 Vib (Bot) 0.443191D-83 -83.353409 -191.928316 Vib (Bot) 1 0.197252D+01 0.295022 0.679312 Vib (Bot) 2 0.129830D+01 0.113374 0.261052 Vib (Bot) 3 0.871462D+00 -0.059751 -0.137583 Vib (Bot) 4 0.853770D+00 -0.068659 -0.158094 Vib (Bot) 5 0.560683D+00 -0.251282 -0.578599 Vib (Bot) 6 0.528200D+00 -0.277202 -0.638280 Vib (Bot) 7 0.489152D+00 -0.310556 -0.715082 Vib (Bot) 8 0.372931D+00 -0.428371 -0.986361 Vib (Bot) 9 0.297987D+00 -0.525803 -1.210707 Vib (Bot) 10 0.269660D+00 -0.569184 -1.310595 Vib (V=0) 0.359155D+02 1.555282 3.581169 Vib (V=0) 1 0.253490D+01 0.403962 0.930156 Vib (V=0) 2 0.189125D+01 0.276748 0.637237 Vib (V=0) 3 0.150471D+01 0.177453 0.408602 Vib (V=0) 4 0.148941D+01 0.173013 0.398377 Vib (V=0) 5 0.125124D+01 0.097342 0.224137 Vib (V=0) 6 0.122732D+01 0.088958 0.204833 Vib (V=0) 7 0.119948D+01 0.078992 0.181887 Vib (V=0) 8 0.112376D+01 0.050674 0.116681 Vib (V=0) 9 0.108206D+01 0.034252 0.078868 Vib (V=0) 10 0.106808D+01 0.028604 0.065864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542697D+06 5.734558 13.204307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012236 -0.000013285 -0.000020337 2 6 -0.000029312 -0.000006414 0.000009775 3 6 -0.000023730 -0.000004458 -0.000025143 4 6 -0.000003320 0.000016465 -0.000022419 5 1 0.000000106 0.000005569 0.000018151 6 1 0.000002191 0.000008850 0.000008729 7 6 0.000031606 0.000007851 0.000014097 8 1 -0.000002573 0.000004378 -0.000011035 9 6 0.000023046 -0.000010040 -0.000006133 10 1 -0.000006687 0.000005793 0.000013827 11 1 0.000015463 -0.000008470 -0.000006134 12 1 -0.000002968 0.000001098 -0.000003171 13 6 0.000019378 0.000001560 0.000041798 14 1 -0.000016080 0.000006247 -0.000006245 15 1 0.000003224 0.000010719 -0.000007470 16 6 -0.000033130 -0.000004506 -0.000003373 17 1 0.000010412 -0.000014084 -0.000004333 18 1 0.000025991 0.000009552 0.000005736 19 8 -0.000014675 -0.000025401 0.000022685 20 8 0.000004006 -0.000013139 -0.000016312 21 6 -0.000005880 0.000029901 -0.000043163 22 1 -0.000005358 -0.000011024 0.000037847 23 1 -0.000003944 0.000002837 0.000002624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043163 RMS 0.000016197 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 --- 0.00201 0.00232 0.00405 0.00887 0.01057 Eigenvalues --- 0.01286 0.01979 0.03446 0.03701 0.03799 Eigenvalues --- 0.04175 0.04314 0.04664 0.04756 0.04854 Eigenvalues --- 0.04876 0.04894 0.05173 0.05637 0.05765 Eigenvalues --- 0.05777 0.06575 0.06680 0.08020 0.08454 Eigenvalues --- 0.09489 0.11003 0.11207 0.12049 0.12631 Eigenvalues --- 0.13895 0.14215 0.15732 0.17882 0.18192 Eigenvalues --- 0.19214 0.21797 0.24001 0.28291 0.34593 Eigenvalues --- 0.37672 0.37829 0.40883 0.48971 0.48994 Eigenvalues --- 0.52944 0.56292 0.58286 0.59176 0.60073 Eigenvalues --- 0.61956 0.62508 0.63127 0.63310 0.64904 Eigenvalues --- 0.65794 0.66299 0.67755 0.68735 0.71869 Eigenvalues --- 0.73701 0.75280 1.44104 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- first point. TrRot= -0.000011 -0.000004 -0.000008 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78922 0.00001 0.00000 -0.00008 -0.00009 0.78913 Y1 1.47066 -0.00001 0.00000 -0.00002 -0.00003 1.47063 Z1 -1.60822 -0.00002 0.00000 -0.00030 -0.00031 -1.60853 X2 -1.49902 -0.00003 0.00000 0.00010 0.00009 -1.49892 Y2 2.46097 -0.00001 0.00000 -0.00009 -0.00009 2.46088 Z2 -0.05774 0.00001 0.00000 0.00017 0.00016 -0.05758 X3 -1.49811 -0.00002 0.00000 -0.00012 -0.00013 -1.49825 Y3 -2.46126 0.00000 0.00000 -0.00012 -0.00012 -2.46138 Z3 -0.05388 -0.00003 0.00000 -0.00031 -0.00032 -0.05420 X4 0.78952 0.00000 0.00000 0.00003 0.00001 0.78953 Y4 -1.47267 0.00002 0.00000 0.00004 0.00003 -1.47264 Z4 -1.60647 -0.00002 0.00000 -0.00003 -0.00004 -1.60651 X5 0.86165 0.00000 0.00000 -0.00062 -0.00063 0.86102 Y5 2.32385 0.00001 0.00000 0.00013 0.00013 2.32397 Z5 -3.51652 0.00002 0.00000 -0.00020 -0.00021 -3.51672 X6 0.86095 0.00000 0.00000 0.00072 0.00070 0.86166 Y6 -2.32853 0.00001 0.00000 -0.00005 -0.00005 -2.32858 Z6 -3.51362 0.00001 0.00000 0.00010 0.00009 -3.51353 X7 -3.81994 0.00003 0.00000 0.00016 0.00015 -3.81979 Y7 1.26656 0.00001 0.00000 0.00010 0.00010 1.26666 Z7 -1.24661 0.00001 0.00000 0.00009 0.00009 -1.24652 X8 -5.29482 0.00000 0.00000 0.00031 0.00030 -5.29452 Y8 2.47010 0.00000 0.00000 0.00019 0.00019 2.47030 Z8 -1.97272 -0.00001 0.00000 -0.00017 -0.00017 -1.97289 X9 -3.81937 0.00002 0.00000 -0.00006 -0.00007 -3.81944 Y9 -1.26951 -0.00001 0.00000 0.00008 0.00008 -1.26943 Z9 -1.24479 -0.00001 0.00000 0.00002 0.00001 -1.24478 X10 -5.29328 -0.00001 0.00000 -0.00055 -0.00056 -5.29384 Y10 -2.47483 0.00001 0.00000 0.00035 0.00036 -2.47447 Z10 -1.97007 0.00001 0.00000 0.00057 0.00057 -1.96950 X11 -1.54641 0.00002 0.00000 0.00022 0.00020 -1.54621 Y11 -4.55278 -0.00001 0.00000 -0.00015 -0.00015 -4.55293 Z11 -0.07307 -0.00001 0.00000 -0.00062 -0.00063 -0.07370 X12 -1.54757 0.00000 0.00000 0.00012 0.00012 -1.54746 Y12 4.55246 0.00000 0.00000 -0.00008 -0.00008 4.55238 Z12 -0.08027 0.00000 0.00000 0.00032 0.00032 -0.07995 X13 -1.31072 0.00002 0.00000 -0.00002 -0.00003 -1.31075 Y13 -1.45701 0.00000 0.00000 -0.00035 -0.00035 -1.45736 Z13 2.69256 0.00004 0.00000 -0.00009 -0.00010 2.69246 X14 -2.91030 -0.00002 0.00000 -0.00043 -0.00044 -2.91075 Y14 -2.18842 0.00001 0.00000 -0.00004 -0.00004 -2.18846 Z14 3.81309 -0.00001 0.00000 -0.00045 -0.00046 3.81264 X15 0.42544 0.00000 0.00000 -0.00010 -0.00011 0.42532 Y15 -2.20192 0.00001 0.00000 -0.00055 -0.00056 -2.20247 Z15 3.58124 -0.00001 0.00000 -0.00020 -0.00021 3.58103 X16 -1.31153 -0.00003 0.00000 0.00039 0.00039 -1.31115 Y16 1.46102 0.00000 0.00000 -0.00034 -0.00035 1.46068 Z16 2.69042 0.00000 0.00000 0.00003 0.00003 2.69045 X17 -2.91212 0.00001 0.00000 0.00077 0.00077 -2.91135 Y17 2.19322 -0.00001 0.00000 -0.00035 -0.00034 2.19288 Z17 3.80918 0.00000 0.00000 0.00045 0.00045 3.80963 X18 0.42391 0.00003 0.00000 0.00081 0.00081 0.42472 Y18 2.20810 0.00001 0.00000 -0.00060 -0.00061 2.20749 Z18 3.57830 0.00001 0.00000 -0.00029 -0.00030 3.57800 X19 3.16689 -0.00001 0.00000 -0.00051 -0.00052 3.16636 Y19 -2.18772 -0.00003 0.00000 0.00003 0.00002 -2.18770 Z19 -0.47476 0.00002 0.00000 0.00122 0.00121 -0.47355 X20 3.16551 0.00000 0.00000 0.00026 0.00026 3.16576 Y20 2.18787 -0.00001 0.00000 0.00004 0.00003 2.18790 Z20 -0.47538 -0.00002 0.00000 -0.00116 -0.00117 -0.47655 X21 4.33645 -0.00001 0.00000 -0.00031 -0.00032 4.33613 Y21 0.00051 0.00003 0.00000 0.00053 0.00051 0.00102 Z21 0.63605 -0.00004 0.00000 0.00018 0.00016 0.63621 X22 4.00420 -0.00001 0.00000 -0.00064 -0.00065 4.00356 Y22 0.00109 -0.00001 0.00000 0.00131 0.00130 0.00239 Z22 2.68612 0.00004 0.00000 0.00028 0.00027 2.68639 X23 6.33016 0.00000 0.00000 -0.00022 -0.00023 6.32993 Y23 0.00089 0.00000 0.00000 0.00003 0.00001 0.00090 Z23 0.05159 0.00000 0.00000 0.00057 0.00055 0.05214 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-6.129009D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C9H12O2|EM2015|02-Nov-201 7|0||# freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.417637,0.77824,-0.851035|C,-0.793245,1.302287,-0.030 553|C,-0.792767,-1.302441,-0.028511|C,0.417798,-0.779304,-0.850106|H,0 .455963,1.229726,-1.860861|H,0.455597,-1.232204,-1.859329|C,-2.021425, 0.670233,-0.659677|H,-2.801898,1.307122,-1.043919|C,-2.021122,-0.67179 8,-0.658716|H,-2.801082,-1.309622,-1.042515|H,-0.818326,-2.409225,-0.0 38669|H,-0.81894,2.409058,-0.042478|C,-0.693601,-0.771016,1.424839|H,- 1.540067,-1.158061,2.017802|H,0.225131,-1.165204,1.895108|C,-0.694033, 0.77314,1.423711|H,-1.541026,1.160602,2.015732|H,0.224325,1.168475,1.8 93555|O,1.675844,-1.157691,-0.251231|O,1.675114,1.15777,-0.251562|C,2. 294748,0.00027,0.336581|H,2.118934,0.000578,1.421431|H,3.349776,0.0004 69,0.027301||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=2.9 30e-009|RMSF=1.620e-005|ZeroPoint=0.1845973|Thermal=0.192916|Dipole=-0 .6306053,-0.0003049,0.1640333|DipoleDeriv=0.6932278,0.0499727,0.089637 9,0.0916755,0.0416034,0.1409597,0.163317,0.1526268,0.0553079,-0.125196 7,0.0440569,-0.0458827,0.0178548,-0.219229,0.0093654,-0.0402605,0.0230 028,-0.0311528,-0.1253558,-0.0440528,-0.0457548,-0.0179039,-0.2193798, -0.0090371,-0.0401244,-0.0227696,-0.0309444,0.6938929,-0.0498382,0.089 2853,-0.0913778,0.0413661,-0.1410073,0.162916,-0.1528929,0.0552601,0.0 040573,0.0164224,-0.0139716,0.0139702,0.1034432,-0.0725549,-0.0070518, -0.0699214,0.1724985,0.0040896,-0.0164698,-0.0139094,-0.0139864,0.1037 115,0.0726836,-0.0069472,0.0700204,0.1723873,-0.1839175,0.0946832,0.02 24763,0.175464,-0.196732,0.0810685,0.0510244,0.1259972,-0.2025703,0.18 32446,-0.1155862,0.0096996,-0.0846577,0.160882,-0.0400377,0.0072207,-0 .0580458,0.1623993,-0.1838404,-0.0946029,0.0226448,-0.175371,-0.197207 2,-0.0810456,0.0513736,-0.1259369,-0.2023359,0.1831354,0.1155943,0.009 5192,0.0846664,0.1611035,0.0400588,0.0070966,0.0580798,0.1622749,0.071 6454,-0.0211071,0.0026545,0.0222219,0.2253851,0.0049544,0.0021362,-0.0 140915,0.0754665,0.0716269,0.021093,0.0026082,-0.0222457,0.2254284,-0. 0052146,0.0021632,0.0138599,0.0754695,-0.3234184,0.0456998,0.0202373,0 .0122575,-0.1791694,0.1131856,0.0212872,0.1188916,-0.2612705,0.1479161 ,0.0130572,-0.0301656,0.020432,0.1038396,-0.0351645,-0.0133449,-0.0383 352,0.1306462,0.1534647,-0.0218169,0.0176158,-0.0248941,0.114658,-0.04 14812,-0.0075841,-0.0204134,0.1286653,-0.3233817,-0.0457858,0.0202578, -0.0123266,-0.1794666,-0.1133267,0.0213115,-0.119001,-0.260784,0.14792 47,-0.0131005,-0.0301845,-0.020438,0.1039261,0.0351912,-0.0133146,0.03 83605,0.1304953,0.1535105,0.0219142,0.0176471,0.0249352,0.1147997,0.04 15166,-0.0076223,0.0204378,0.1285942,-0.8775405,-0.1196369,-0.1487363, -0.0782595,-0.5787868,-0.0577272,-0.2949852,-0.0364799,-0.4859589,-0.8 774626,0.1195363,-0.1491383,0.078095,-0.5784627,0.0577469,-0.2951206,0 .0367897,-0.4862283,0.2676005,-0.0000841,0.1926461,-0.0001558,0.822186 1,-0.0001771,0.2993895,-0.0002011,0.3441336,0.0342324,0.0000147,-0.020 5672,0.0000496,-0.0284193,0.0000657,0.0131694,0.0000534,0.1191044,0.21 05115,0.000036,-0.0186602,-0.0000058,0.0544614,-0.0000225,-0.0760311,- 0.0000313,0.0485444|Polar=71.1905539,-0.0006982,75.885784,6.2668928,-0 .0107603,53.326981|HyperPolar=-52.1916527,-0.0057256,-12.8509769,0.006 9095,-5.0163529,0.0004539,-5.6057094,-6.0907802,-0.0052167,-9.457442|P G=C01 [X(C9H12O2)]|NImag=0||0.45369085,-0.02348964,0.44732359,0.005051 67,-0.04298417,0.44039651,-0.10666053,0.02645362,0.04771093,0.43851614 ,0.03563555,-0.06951753,-0.02329865,0.02030330,0.51395221,0.04972087,- 0.02218227,-0.08968044,0.01441676,0.01126484,0.43279496,-0.00346138,-0 .01735601,0.00449983,-0.00198064,-0.00017321,0.00008461,0.43841708,-0. 02063463,-0.02326693,0.01628121,0.00017683,-0.01299258,0.00032002,-0.0 2028638,0.51391019,0.00595750,0.00996875,0.00117052,0.00008404,-0.0003 0335,-0.00332579,0.01448943,-0.01135857,0.43297500,-0.04113416,0.00039 182,0.00379212,-0.00346861,0.02064953,0.00592947,-0.10658474,-0.035556 46,0.04976105,0.45374299,-0.00037416,-0.15645043,0.00159614,0.01736484 ,-0.02328546,-0.00992909,-0.02636629,-0.06946138,0.02216568,0.02345550 ,0.44740689,0.00379145,-0.00145884,-0.05570351,0.00447442,-0.01623692, 0.00120884,0.04770452,0.02328666,-0.08976414,0.00507481,0.04304325,0.4 4024206,-0.02850083,-0.00530245,0.01052722,-0.00622388,-0.00227310,0.0 2179351,-0.00002165,0.00006131,0.00015746,0.00398084,-0.00047023,0.000 58185,0.05121331,-0.00259498,-0.06366753,0.06619807,0.00233090,0.00540 106,-0.00481430,0.00012112,-0.00200990,-0.00017111,-0.00126800,-0.0224 2703,0.02215110,0.00130927,0.07927982,0.00794683,0.06526462,-0.1762834 7,0.01474021,0.00298464,-0.02238770,0.00020040,-0.00045990,-0.00002524 ,0.00005469,0.00977934,-0.00219636,-0.00346241,-0.07997565,0.22687745, 0.00397801,0.00046985,0.00058307,-0.00002096,-0.00006037,0.00015751,-0 .00620914,0.00229589,0.02178433,-0.02848257,0.00528750,0.01044076,0.00 029568,-0.00008627,-0.00008227,0.05122435,0.00125856,-0.02245373,-0.02 212112,-0.00012100,-0.00200655,0.00017407,-0.00230887,0.00540382,0.004 78079,0.00257719,-0.06385253,-0.06634851,0.00008557,-0.00055499,-0.000 16831,-0.00126678,0.07948695,0.00005230,-0.00974795,-0.00215295,0.0002 0084,0.00046219,-0.00002651,0.01474133,-0.00301967,-0.02241361,0.00786 305,-0.06542178,-0.17611100,-0.00008256,0.00017004,0.00076685,-0.00336 714,0.08017902,0.22666832,-0.04393404,-0.00380432,0.00056478,-0.156813 18,-0.05939557,-0.04975889,-0.00596660,0.03079829,-0.00602914,-0.00476 652,0.00336300,-0.00043406,-0.00066483,-0.00054626,0.00024145,0.000015 51,-0.00003751,-0.00019492,0.43156854,-0.00348159,0.00679144,0.0022988 1,-0.03937283,-0.08282055,-0.02002207,0.03154673,-0.03630156,0.0173675 6,0.00205744,-0.00277815,-0.00005667,0.00001488,-0.00045243,-0.0000716 7,0.00006889,0.00020671,-0.00017918,-0.03315302,0.84416738,0.00151863, 0.00406725,0.00600728,-0.04908209,-0.03025115,-0.08146037,-0.00623308, 0.01536297,0.00331218,0.00065859,0.00008760,0.00068849,0.00064460,-0.0 0018521,-0.00051498,-0.00003905,-0.00001084,-0.00007264,0.13741030,-0. 01622304,0.22580030,-0.00104446,-0.00051888,-0.00061961,-0.02454741,0. 00645915,-0.01606983,0.00169274,-0.00016461,-0.00298353,-0.00032420,-0 .00024508,0.00009853,-0.00005194,-0.00002113,0.00000741,-0.00002544,0. 00008308,0.00001945,-0.13541467,0.08222526,-0.04621524,0.16008231,-0.0 0007341,-0.00052174,-0.00050682,-0.00565545,0.00572788,-0.00222900,0.0 0007507,-0.00272614,-0.00012802,0.00006542,-0.00004010,0.00005156,-0.0 0002392,0.00010815,-0.00010375,0.00001924,-0.00002310,-0.00002177,0.08 141400,-0.10026009,0.03975861,-0.09705352,0.13068442,-0.00006304,-0.00 083081,-0.00085231,-0.01661354,0.00311296,-0.00013752,-0.00337734,-0.0 0008835,0.00638755,-0.00050202,0.00017604,-0.00033856,0.00009594,0.000 00769,0.00007839,0.00005468,0.00000095,0.00005016,-0.04643500,0.040432 76,-0.06396828,0.06793835,-0.04768140,0.05607141,-0.00476510,-0.003365 16,-0.00043056,-0.00594465,-0.03079493,-0.00597537,-0.15683417,0.05928 737,-0.04987490,-0.04394720,0.00378658,0.00057089,0.00001597,0.0000374 9,-0.00019479,-0.00066880,0.00054819,0.00024224,-0.06350657,-0.0116121 0,-0.00269610,0.00032998,0.02319225,-0.00247830,0.43147308,-0.00205758 ,-0.00277933,0.00006415,-0.03154140,-0.03637637,-0.01731968,0.03926377 ,-0.08270272,0.02002169,0.00347237,0.00678596,-0.00230383,-0.00006949, 0.00020700,0.00017872,-0.00001238,-0.00045152,0.00007084,0.01184898,-0 .57998274,0.00654491,0.00969479,-0.03254768,0.00487408,0.03311880,0.84 425386,0.00066064,-0.00008190,0.00068953,-0.00617887,-0.01531075,0.003 36209,-0.04915279,0.03023952,-0.08154913,0.00151377,-0.00406825,0.0060 2146,-0.00003907,0.00001054,-0.00007283,0.00064615,0.00018406,-0.00051 590,-0.00270993,-0.00581107,-0.05907032,-0.00294477,0.01168064,0.00425 467,0.13739335,0.01544893,0.22581061,-0.00032366,0.00024509,0.00009760 ,0.00169263,0.00016263,-0.00298646,-0.02453870,-0.00649545,-0.01607006 ,-0.00104492,0.00051748,-0.00061990,-0.00002535,-0.00008307,0.00001950 ,-0.00005219,0.00002117,0.00000732,0.00034968,-0.00968431,-0.00292722, 0.00034456,-0.00015698,0.00110148,-0.13527887,-0.08227299,-0.04611355, 0.15991970,-0.00006596,-0.00004019,-0.00005200,-0.00007736,-0.00272586 ,0.00013890,0.00561831,0.00572566,0.00221394,0.00007223,-0.00051935,0. 00050611,-0.00001912,-0.00002312,0.00002184,0.00002406,0.00010838,0.00 010380,-0.02317586,-0.03258403,-0.01163705,0.00015883,-0.00055853,0.00 006485,-0.08146688,-0.10045043,-0.03977141,0.09712896,0.13090856,-0.00 050161,-0.00017636,-0.00033815,-0.00337401,0.00009933,0.00638713,-0.01 662566,-0.00312793,-0.00014569,-0.00006380,0.00082975,-0.00085445,0.00 005469,-0.00000087,0.00005016,0.00009612,-0.00000749,0.00007823,-0.002 44824,-0.00481995,0.00427242,0.00110078,-0.00006520,-0.00133198,-0.046 33770,-0.04045599,-0.06390759,0.06782431,0.04765623,0.05600449,-0.0015 5231,-0.00063779,0.00164176,-0.00000508,0.00011397,-0.00001385,-0.0347 4851,-0.00545054,-0.00021070,-0.00635962,-0.02354138,0.00662192,0.0000 2655,-0.00027871,-0.00008000,0.00002480,-0.00032129,0.00021729,-0.0022 4484,0.00101617,-0.00125429,0.00001112,0.00044559,0.00007587,-0.005437 78,0.02475794,-0.00488787,-0.00010058,0.00064924,-0.00019773,0.0465854 2,-0.00065642,-0.00034283,0.00031656,-0.00004304,0.00021523,-0.0000332 5,-0.00358130,-0.21024708,-0.00110217,-0.01357133,-0.01733474,0.007526 93,-0.00000058,-0.00008823,0.00007390,0.00002672,0.00034837,0.00037977 ,0.00071911,-0.00024616,0.00030303,0.00011431,-0.00018793,0.00007403,0 .01159004,-0.02021969,0.00596521,0.00018184,0.00051160,0.00009528,0.00 548838,0.26575358,0.00126572,0.00055522,-0.00088029,0.00006210,0.00005 988,-0.00004239,-0.00047500,-0.00225169,-0.03363388,0.00686833,0.01483 708,-0.00052532,-0.00003573,0.00020223,0.00007499,0.00045173,0.0006052 8,-0.00030912,-0.00135421,0.00051229,-0.00017298,0.00002640,0.00023007 ,-0.00003644,-0.00447081,0.01252617,0.00074069,-0.00020390,0.00032976, 0.00016785,-0.00008067,0.00181806,0.04851657,-0.00637255,0.02355863,0. 00658829,-0.03475151,0.00547731,-0.00022195,-0.00000535,-0.00011395,-0 .00001332,-0.00155300,0.00063904,0.00163950,0.00002485,0.00032187,0.00 021711,0.00002647,0.00027820,-0.00008035,-0.00542735,-0.02475943,-0.00 484297,-0.00010028,-0.00064953,-0.00019621,-0.00224398,-0.00101879,-0. 00125341,0.00001158,-0.00044545,0.00007598,-0.00002444,-0.00001601,0.0 0000611,0.04659391,0.01359133,-0.01736820,-0.00749909,0.00360121,-0.21 023628,0.00138356,0.00004288,0.00021528,0.00003302,0.00065879,-0.00034 378,-0.00031707,-0.00002629,0.00034721,-0.00038056,0.00000054,-0.00008 861,-0.00007371,-0.01158852,-0.02025187,-0.00592904,-0.00018240,0.0005 1055,-0.00009554,-0.00072158,-0.00024787,-0.00030330,-0.00011404,-0.00 018853,-0.00007405,0.00001604,-0.00004474,0.00001484,-0.00553062,0.265 73834,0.00685339,-0.01480857,-0.00048730,-0.00048443,0.00253306,-0.033 64105,0.00006221,-0.00006034,-0.00004197,0.00126481,-0.00055507,-0.000 87832,0.00045185,-0.00060612,-0.00030737,-0.00003563,-0.00020173,0.000 07536,-0.00444709,-0.01249211,0.00077056,-0.00020286,-0.00032982,0.000 16885,-0.00135294,-0.00051221,-0.00017217,0.00002679,-0.00022981,-0.00 003617,0.00000608,-0.00001485,-0.00004463,-0.00007722,-0.00216319,0.04 851813,-0.00099947,-0.00046885,0.00130614,0.00316556,0.00168286,-0.001 25398,-0.05356863,-0.00387262,-0.00844752,-0.00310708,0.00332616,0.022 14890,0.00004255,-0.00000043,-0.00011014,-0.00185607,-0.00094509,0.001 09911,-0.00123116,0.00204412,-0.00346655,-0.00014312,-0.00019883,0.000 91887,-0.00798658,-0.00096585,-0.02596259,-0.00133752,0.00061634,0.000 28851,0.00319311,-0.00138117,-0.00151540,0.00021450,0.00001122,-0.0002 4559,0.42864505,-0.00075141,-0.00048505,0.00132570,0.00278069,-0.02422 466,0.01991302,-0.00087133,-0.06954754,-0.03224369,0.00198248,0.004506 28,0.00311777,0.00008478,0.00001452,-0.00011982,-0.00082788,-0.0002373 9,0.00041721,0.00080397,-0.00357084,0.00260206,0.00004502,0.00011689,- 0.00052909,-0.00209110,0.00813091,0.00419143,0.00077118,-0.00045347,-0 .00035490,-0.00228001,-0.01776668,-0.02654573,0.00006208,-0.00013058,0 .00118770,-0.00281460,0.44602204,0.00050395,0.00139877,-0.00186554,0.0 0014416,0.02759254,-0.00598337,-0.00432067,-0.04084561,-0.15607664,0.0 1507133,-0.00143152,-0.03184048,-0.00002453,-0.00013458,0.00011844,0.0 0136394,0.00079148,-0.00063530,-0.00343428,0.00105066,-0.00284610,0.00 011464,-0.00013823,0.00024456,-0.02233129,0.00343168,-0.02952967,-0.00 023669,0.00048492,-0.00054332,-0.00114790,-0.01410492,-0.01026872,-0.0 0025353,0.00070001,-0.00273508,0.00102508,-0.01731622,0.44531060,-0.00 001030,-0.00001822,-0.00004779,0.00000528,0.00027775,-0.00006302,0.000 59937,0.00071347,0.00822806,-0.00016905,-0.00022059,-0.00029027,0.0000 0430,-0.00000780,0.00002561,0.00007498,0.00005724,0.00000703,-0.000100 90,0.00007774,-0.00002906,0.00002907,0.00000367,-0.00004009,0.00012070 ,-0.00013549,-0.00017345,0.00006641,0.00004813,-0.00010234,0.00014886, 0.00033710,0.00015986,0.00000930,-0.00003879,-0.00005330,-0.14210957,- 0.04892246,0.07528468,0.16687618,-0.00006373,-0.00007334,-0.00009638,- 0.00015387,-0.00165233,-0.00012970,0.00392583,0.00441805,-0.00417997,- 0.00021253,-0.00013464,-0.00129513,0.00001031,-0.00001143,0.00001933,0 .00018949,0.00010863,-0.00005392,0.00005981,0.00010234,-0.00007190,0.0 0001969,-0.00001573,0.00003531,0.00024559,-0.00012999,0.00059367,0.000 05215,0.00006863,0.00002551,0.00029189,0.00012447,-0.00067564,0.000025 87,-0.00009714,0.00024736,-0.04724330,-0.05432761,0.03278647,0.0606153 9,0.07516681,0.00014116,-0.00016784,0.00008808,-0.00015376,-0.00005832 ,-0.00026774,0.02037930,0.00214484,-0.03087674,-0.00000383,-0.00093117 ,-0.00295618,-0.00002144,0.00001434,-0.00000233,0.00038476,0.00017129, -0.00025168,0.00015974,0.00013003,0.00007211,-0.00006975,0.00004992,-0 .00008828,-0.00006474,0.00022205,-0.00115338,0.00005044,-0.00007647,-0 .00011159,0.00034315,-0.00042295,-0.00034719,0.00000723,0.00005814,0.0 0005226,0.07276703,0.03338787,-0.08396214,-0.09370833,-0.03991864,0.11 183287,0.00053842,0.00013879,0.00013426,-0.00001031,-0.00027104,0.0000 5246,-0.00411696,-0.00034098,-0.01242427,0.00125392,-0.00010028,0.0008 3922,-0.00006158,0.00001162,0.00000483,-0.00013587,-0.00005411,0.00002 289,0.00000224,-0.00012816,0.00008157,-0.00003592,0.00001900,-0.000040 51,-0.00009410,0.00004399,-0.00013003,-0.00000416,-0.00001675,-0.00006 049,0.00003462,-0.00038188,-0.00022761,0.00001631,0.00004695,0.0000758 1,-0.15891392,0.05335520,-0.06387881,-0.02528522,0.00371783,-0.0034255 1,0.18958475,-0.00008934,-0.00002478,0.00001543,0.00005816,-0.00163082 ,-0.00014514,-0.00452130,0.00446566,-0.00361867,-0.00034072,0.00014606 ,0.00045936,0.00000542,-0.00001151,0.00001579,0.00000382,0.00002871,0. 00005199,-0.00001249,0.00015711,-0.00012820,0.00000429,-0.00003704,0.0 0010526,0.00004676,-0.00030171,-0.00107750,-0.00007738,0.00010453,0.00 005936,-0.00037471,0.00011682,-0.00061275,0.00000289,-0.00010296,0.000 25161,0.05204145,-0.05496088,0.02643139,-0.00379065,0.00473799,-0.0010 7275,-0.06540305,0.07560835,-0.00003020,0.00013569,-0.00000332,-0.0001 0503,-0.00014063,-0.00045198,-0.02425007,0.00213041,-0.02684958,0.0000 0767,0.00056455,-0.00148095,-0.00001108,-0.00000701,-0.00005141,-0.000 18447,-0.00008833,0.00003969,0.00011264,0.00024099,-0.00005065,-0.0000 5040,-0.00001768,0.00018858,-0.00005977,-0.00100692,-0.00270127,-0.000 29592,0.00011004,0.00006786,-0.00039763,-0.00041049,-0.00032849,0.0000 0545,0.00003388,0.00002809,-0.06229999,0.02695620,-0.06433807,0.007770 78,-0.00150538,0.00573780,0.08215607,-0.03220006,0.08740638,-0.0031116 6,-0.00329170,0.02215833,-0.05356941,0.00385865,-0.00845386,0.00316792 ,-0.00167621,-0.00124480,-0.00100054,0.00046943,0.00130671,-0.00185726 ,0.00094612,0.00109657,0.00004242,0.00000034,-0.00011020,-0.00798516,0 .00092035,-0.02596012,-0.00133628,-0.00061603,0.00028987,-0.00122954,- 0.00205082,-0.00346181,-0.00014339,0.00019996,0.00091836,0.00021445,-0 .00001172,-0.00024579,0.00319133,0.00138169,-0.00152243,-0.05886519,0. 00017005,0.00007286,-0.00118470,-0.02106336,0.00384262,-0.00192635,0.0 2258535,-0.00336983,0.42870259,-0.00196223,0.00450276,-0.00316880,0.00 086243,-0.06942093,0.03206767,-0.00276983,-0.02429964,-0.01988694,0.00 075074,-0.00048755,-0.00132486,0.00082992,-0.00023881,-0.00041705,-0.0 0008481,0.00001481,0.00012004,0.00205210,0.00812100,-0.00425611,-0.000 77124,-0.00045438,0.00035494,-0.00080814,-0.00357893,-0.00260192,-0.00 004498,0.00011782,0.00052969,-0.00006219,-0.00013357,-0.00119201,0.002 28040,-0.01769689,0.02655399,-0.00009782,-0.18241312,0.00403867,-0.009 23553,-0.02573315,0.00662973,0.00993370,-0.02543127,0.00494661,0.00283 052,0.44604613,0.01508263,0.00137923,-0.03183433,-0.00431642,0.0406755 2,-0.15610032,0.00016199,-0.02756460,-0.00591086,0.00050155,-0.0013991 7,-0.00185983,0.00136287,-0.00079136,-0.00063243,-0.00002434,0.0001346 6,0.00011797,-0.02233604,-0.00350036,-0.02952203,-0.00023543,-0.000484 77,-0.00054306,-0.00343247,-0.00105102,-0.00284075,0.00011441,0.000138 41,0.00024381,-0.00025326,-0.00070433,-0.00273184,-0.00115266,0.014112 78,-0.01033051,0.00007338,-0.00385708,-0.05793937,0.00311800,0.0138965 7,0.00123001,-0.00259141,0.01075989,0.00203368,0.00105409,0.01735731,0 .44513861,-0.00016964,0.00021979,-0.00029075,0.00059305,-0.00070196,0. 00823749,0.00000532,-0.00027698,-0.00006212,-0.00001056,0.00001823,-0. 00004801,0.00007503,-0.00005726,0.00000712,0.00000433,0.00000789,0.000 02562,0.00012106,0.00013525,-0.00017365,0.00006647,-0.00004828,-0.0001 0234,-0.00010098,-0.00007787,-0.00002918,0.00002910,-0.00000367,-0.000 04001,0.00000933,0.00003878,-0.00005328,0.00014859,-0.00033699,0.00016 007,-0.00120436,0.00925570,0.00311010,0.00093954,-0.00033736,-0.000131 74,-0.00009193,0.00012978,-0.00000054,-0.14221939,0.04898698,0.0751868 0,0.16700863,0.00021207,-0.00013103,0.00129041,-0.00389670,0.00441862, 0.00412907,0.00015444,-0.00165061,0.00013206,0.00006407,-0.00007298,0. 00009651,-0.00018890,0.00010832,0.00005321,-0.00001034,-0.00001149,-0. 00001931,-0.00024567,-0.00013086,-0.00059611,-0.00005212,0.00006874,-0 .00002580,-0.00005962,0.00010205,0.00007161,-0.00001978,-0.00001586,-0 .00003543,-0.00002581,-0.00009755,-0.00024688,-0.00029138,0.00012574,0 .00067454,0.02108746,-0.02574432,-0.01384681,0.00033873,-0.00054886,-0 .00025501,0.00015411,-0.00196618,0.00006815,0.04730482,-0.05437612,-0. 03276194,-0.06071022,0.07521807,-0.00000392,0.00092675,-0.00295999,0.0 2039335,-0.00218566,-0.03087313,-0.00015398,0.00006005,-0.00026794,0.0 0014122,0.00016811,0.00008747,0.00038528,-0.00017173,-0.00025124,-0.00 002138,-0.00001435,-0.00000225,-0.00006507,-0.00022477,-0.00115631,0.0 0005043,0.00007621,-0.00011193,0.00015972,-0.00012980,0.00007205,-0.00 006969,-0.00005007,-0.00008821,0.00000728,-0.00005789,0.00005270,0.000 34353,0.00042226,-0.00034882,0.00381388,-0.00658149,0.00126281,-0.0001 3243,0.00025749,0.00072885,0.00001466,-0.00012099,0.00005823,0.0726803 4,-0.03336747,-0.08379591,-0.09360013,0.03988969,0.11164031,0.00125351 ,0.00010154,0.00084036,-0.00410869,0.00031853,-0.01241893,-0.00001028, 0.00027202,0.00005234,0.00053871,-0.00013842,0.00013345,-0.00013600,0. 00005408,0.00002259,-0.00006156,-0.00001168,0.00000490,-0.00009452,-0. 00004464,-0.00012989,-0.00000416,0.00001668,-0.00006054,0.00000219,0.0 0012843,0.00008135,-0.00003594,-0.00001912,-0.00004053,0.00001631,-0.0 0004680,0.00007606,0.00003479,0.00038156,-0.00022831,-0.00190775,-0.00 992523,-0.00257284,-0.00009182,-0.00015325,0.00001511,0.00096500,0.000 36314,0.00010467,-0.15886213,-0.05351509,-0.06382423,-0.02528152,-0.00 374106,-0.00343116,0.18950661,0.00034156,0.00014406,-0.00046206,0.0044 7975,0.00446984,0.00356775,-0.00005749,-0.00163182,0.00014687,0.000089 77,-0.00002492,-0.00001499,-0.00000426,0.00002879,-0.00005195,-0.00000 545,-0.00001154,-0.00001584,-0.00004711,-0.00029895,0.00107358,0.00007 683,0.00010434,-0.00005949,0.00001257,0.00015742,0.00012807,-0.0000043 3,-0.00003718,-0.00010499,-0.00000285,-0.00010352,-0.00025162,0.000374 01,0.00011889,0.00061210,-0.02257581,-0.02547856,-0.01072813,-0.000128 82,-0.00196527,0.00012418,-0.00036170,-0.00057652,-0.00020022,-0.05220 119,-0.05509133,-0.02650113,0.00378752,0.00474208,0.00107417,0.0655945 8,0.07577932,0.00000743,-0.00056647,-0.00148006,-0.02424928,-0.0021918 0,-0.02685749,-0.00010517,0.00014252,-0.00045265,-0.00003017,-0.000135 57,-0.00000233,-0.00018448,0.00008828,0.00003954,-0.00001111,0.0000069 3,-0.00005138,-0.00005930,0.00100352,-0.00270409,-0.00029581,-0.000110 17,0.00006822,0.00011275,-0.00024192,-0.00005037,-0.00005048,0.0000179 7,0.00018873,0.00000544,-0.00003368,0.00002852,-0.00039818,0.00040964, -0.00032987,-0.00333497,-0.00491122,0.00205678,-0.00000038,-0.00006527 ,0.00005814,0.00010496,0.00020177,0.00064983,-0.06225007,-0.02702497,- 0.06428873,0.00775732,0.00151171,0.00573601,0.08208510,0.03228763,0.08 734558,-0.02241291,0.02908447,-0.01239303,0.00027067,0.00141561,-0.000 29519,-0.04311805,0.00182964,-0.00117071,-0.15983404,0.05319691,-0.067 77836,0.00038823,0.00159043,0.00087644,-0.01619969,0.00080889,-0.02033 317,-0.00038713,0.00038228,-0.00066716,0.00063368,-0.00018958,-0.00000 432,-0.00303137,-0.00178522,0.00305170,-0.00009364,0.00059196,-0.00045 696,0.00056644,0.00105635,-0.00020043,-0.00044833,-0.00022719,0.000051 62,-0.00115132,0.00001861,0.00077510,0.00015004,0.00005706,-0.00034382 ,-0.00043506,-0.00005273,-0.00033387,0.00082477,0.00057906,0.00073434, 0.00001232,-0.00006047,-0.00021141,-0.00077257,-0.00015022,0.00003568, 0.33679100,0.02120282,-0.03292083,0.01261709,-0.00056259,-0.00151091,- 0.00040319,-0.00413285,0.00589940,-0.00446079,0.05120373,-0.07619218,0 .01334079,-0.00116435,-0.00140646,-0.00116514,-0.01019625,0.00773065,- 0.00554077,-0.00027498,0.00006876,-0.00044797,0.00018876,0.00000758,0. 00001259,-0.00150428,0.00006065,0.00120309,-0.00021758,0.00015074,-0.0 0027960,0.00083812,-0.00004468,-0.00014869,0.00010176,0.00000096,-0.00 021862,0.00016326,0.00067235,-0.00038299,0.00010139,-0.00004763,-0.000 01536,0.00028790,-0.00043049,-0.00034554,0.00081861,0.00003356,0.00000 123,-0.00007827,0.00003080,-0.00003268,-0.00040732,-0.00007270,0.00022 147,-0.00047977,0.35305856,-0.01364266,0.01320612,-0.00191781,0.000374 75,0.00059481,-0.00026027,-0.00015916,-0.00014089,0.00708156,-0.061135 20,0.01650539,-0.06214777,0.00038005,0.00043320,0.00054528,-0.02885128 ,0.00161729,-0.02362124,0.00011402,0.00028603,-0.00002717,0.00026273,- 0.00007656,-0.00004455,0.00088511,-0.00058950,0.00115508,0.00020768,0. 00006751,-0.00019209,-0.00017734,0.00048116,-0.00028811,-0.00031478,-0 .00009530,0.00009656,0.00232947,-0.00098604,-0.00045507,0.00004553,0.0 0011715,0.00018973,-0.00126401,0.00027740,0.00011314,0.00086898,-0.000 02106,0.00021959,-0.00003907,-0.00003230,-0.00005220,-0.00051416,0.000 08970,0.00005474,0.15211237,0.06629672,0.15729443,-0.15963188,-0.05324 798,-0.06781537,-0.04314455,-0.00183398,-0.00118996,0.00027104,-0.0014 1201,-0.00029406,-0.02237826,-0.02907797,-0.01235810,-0.01617335,-0.00 085308,-0.02032372,0.00038799,-0.00159030,0.00087774,-0.00303458,0.001 78711,0.00304619,-0.00009393,-0.00059278,-0.00045654,-0.00038787,-0.00 038246,-0.00066601,0.00063325,0.00018978,-0.00000437,-0.00044756,0.000 22719,0.00005072,0.00056569,-0.00105510,-0.00019872,0.00082337,-0.0005 7899,0.00073642,0.00001207,0.00006014,-0.00021142,-0.00077248,0.000150 26,0.00003536,-0.00115837,-0.00001989,0.00077916,0.00014991,-0.0000573 9,-0.00034422,-0.00043503,0.00005189,-0.00033235,0.01285549,0.01091096 ,0.00682780,0.33660800,-0.05125179,-0.07629757,-0.01342266,0.00412967, 0.00591181,0.00446835,0.00056034,-0.00150814,0.00040352,-0.02119690,-0 .03294632,-0.01261104,0.01014104,0.00773575,0.00549291,0.00116789,-0.0 0141012,0.00116812,0.00150674,0.00005944,-0.00120164,0.00021802,0.0001 5141,0.00027912,0.00027458,0.00006856,0.00044788,-0.00018841,0.0000075 2,-0.00001272,-0.00010159,0.00000148,0.00021842,-0.00083762,-0.0000453 2,0.00014796,-0.00081790,0.00003280,-0.00000029,0.00007820,0.00003089, 0.00003246,0.00040650,-0.00007275,-0.00022115,-0.00016197,0.00067554,0 .00038300,-0.00010128,-0.00004774,0.00001578,-0.00028991,-0.00043062,0 .00034616,-0.01085268,-0.07809291,-0.00653462,0.00051892,0.35298896,-0 .06113798,-0.01657670,-0.06219797,-0.00019933,0.00013685,0.00707930,0. 00037356,-0.00059130,-0.00026037,-0.01361106,-0.01319699,-0.00189810,- 0.02885139,-0.00166531,-0.02364509,0.00037885,-0.00043354,0.00054490,0 .00088121,0.00059267,0.00115746,0.00020711,-0.00006810,-0.00019282,0.0 0011336,-0.00028632,-0.00002747,0.00026312,0.00007659,-0.00004460,-0.0 0031430,0.00009537,0.00009597,-0.00017496,-0.00048214,-0.00028790,0.00 087157,0.00002253,0.00021944,-0.00003937,0.00003202,-0.00005226,-0.000 51496,-0.00009026,0.00005552,0.00233665,0.00098634,-0.00046071,0.00004 654,-0.00011647,0.00019002,-0.00126426,-0.00027699,0.00011077,0.006833 02,0.00657233,0.01002719,0.15219742,-0.06615183,0.15739974,-0.03489746 ,0.02842330,-0.02360687,-0.00294652,-0.00069328,-0.00159644,-0.0029420 8,0.00068920,-0.00159387,-0.03487299,-0.02847915,-0.02360701,-0.002116 63,-0.00089557,-0.00098688,-0.00212812,0.00090043,-0.00099213,-0.00045 128,0.00005573,0.00028778,-0.00003933,-0.00003093,-0.00007366,-0.00045 065,-0.00005466,0.00028782,-0.00003932,0.00003077,-0.00007377,0.000055 00,-0.00001200,-0.00008978,0.00005461,0.00001181,-0.00008966,-0.001195 71,-0.00020165,0.00013143,-0.00003123,0.00000490,-0.00000475,-0.000515 52,-0.00034585,0.00085152,-0.00119119,0.00020089,0.00012992,-0.0000310 8,-0.00000480,-0.00000471,-0.00051402,0.00034528,0.00084940,-0.0820801 9,-0.04482358,-0.03946958,-0.08209811,0.04483448,-0.03952760,0.4816052 5,0.03767156,0.01415066,0.01032732,-0.00135093,-0.00188534,-0.00044264 ,0.00134903,-0.00188088,0.00044197,-0.03771502,0.01407744,-0.01032772, -0.00401430,-0.00275322,-0.00134823,0.00401311,-0.00274918,0.00134947, -0.00035031,0.00002987,0.00133477,-0.00031217,-0.00012455,-0.00025057, 0.00034890,0.00002801,-0.00133508,0.00031190,-0.00012385,0.00025082,-0 .00060219,-0.00024900,0.00004744,0.00060251,-0.00024914,-0.00004748,0. 00070521,-0.00017954,0.00026474,-0.00014885,-0.00002822,-0.00006592,-0 .00110112,0.00015623,0.00085155,-0.00070727,-0.00018011,-0.00026460,0. 00014867,-0.00002829,0.00006590,0.00110233,0.00015432,-0.00085145,-0.0 3891362,-0.16109614,-0.06064552,0.03891797,-0.16096606,0.06057618,0.00 007099,0.36717121,-0.02228587,0.01046893,-0.01889594,0.00226931,0.0005 6972,0.00078944,0.00226996,-0.00056833,0.00079309,-0.02226575,-0.01047 501,-0.01887527,-0.00350060,-0.00068102,-0.00206334,-0.00350343,0.0006 7765,-0.00206066,0.00026377,-0.00047158,-0.00048456,-0.00013140,0.0001 1206,0.00011388,0.00026396,0.00047114,-0.00048492,-0.00013159,-0.00011 186,0.00011371,0.00006980,-0.00023372,-0.00006428,0.00006932,0.0002338 5,-0.00006502,-0.00017252,0.00029388,-0.00014396,-0.00000743,-0.000013 61,0.00005649,0.00151350,0.00059259,-0.00032613,-0.00017196,-0.0002935 8,-0.00014298,-0.00000779,0.00001374,0.00005636,0.00150749,-0.00059103 ,-0.00032238,-0.04219688,-0.06732909,-0.06943581,-0.04224026,0.0672613 0,-0.06944826,0.04145282,0.00010629,0.43172593,0.00066794,0.00095887,- 0.00100666,0.00016885,-0.00002354,0.00000807,0.00016904,0.00002326,0.0 0000788,0.00066653,-0.00095568,-0.00100611,-0.00035674,-0.00007302,-0. 00009898,-0.00035649,0.00007251,-0.00009868,-0.00000587,-0.00001956,0. 00006378,0.00000522,0.00001000,-0.00002648,-0.00000591,0.00001961,0.00 006373,0.00000528,-0.00001006,-0.00002644,0.00002191,-0.00002650,-0.00 000295,0.00002203,0.00002648,-0.00000294,-0.00067271,-0.00011334,-0.00 005515,-0.00003421,-0.00002519,0.00002947,0.00010131,-0.00033037,0.000 27242,-0.00066883,0.00011333,-0.00005495,-0.00003410,0.00002518,0.0000 2934,0.00009588,0.00033268,0.00027160,0.00172663,-0.00661866,-0.014847 61,0.00171300,0.00662468,-0.01486966,-0.04283702,0.00000032,0.03652893 ,0.04545451,-0.00300963,-0.00188270,0.00279445,-0.00035197,-0.00012670 ,-0.00023103,0.00035209,-0.00012665,0.00023177,0.00300855,-0.00187720, -0.00279534,0.00079867,0.00030605,0.00035315,-0.00079873,0.00030462,-0 .00035306,-0.00007469,0.00003524,-0.00001769,0.00000157,-0.00000481,0. 00000948,0.00007486,0.00003542,0.00001752,-0.00000161,-0.00000489,-0.0 0000943,0.00002966,-0.00000634,-0.00000961,-0.00002971,-0.00000627,0.0 0000962,-0.00037682,0.00002586,-0.00000334,-0.00000931,0.00000477,0.00 001876,0.00009923,0.00001592,0.00010135,0.00037517,0.00002551,0.000002 90,0.00000930,0.00000474,-0.00001868,-0.00009599,0.00001440,-0.0001011 3,-0.00977063,-0.01148143,-0.02664123,0.00978537,-0.01144932,0.0266299 0,-0.00000082,-0.02777397,-0.00004193,-0.00001340,0.04732062,-0.000478 56,0.00044476,-0.00106687,0.00010962,-0.00004668,0.00012491,0.00010909 ,0.00004715,0.00012481,-0.00048183,-0.00044276,-0.00106318,-0.00004943 ,0.00003522,-0.00018555,-0.00004867,-0.00003604,-0.00018501,0.00010033 ,-0.00004014,-0.00008791,-0.00002634,0.00002328,0.00002244,0.00010033, 0.00004000,-0.00008804,-0.00002635,-0.00002325,0.00002246,0.00001176,- 0.00003767,-0.00001351,0.00001177,0.00003766,-0.00001362,0.00000503,0. 00002282,-0.00005247,0.00003519,-0.00000024,0.00002548,-0.00036202,-0. 00009802,0.00021222,0.00000372,-0.00002327,-0.00005264,0.00003505,0.00 000029,0.00002549,-0.00035813,0.00009692,0.00021181,-0.00574263,-0.016 85974,-0.02167221,-0.00576546,0.01686086,-0.02169956,0.03109275,-0.000 05033,-0.19842849,-0.02595284,0.00005172,0.25307517,-0.00114546,0.0014 5602,0.00071540,-0.00021537,-0.00013363,-0.00010391,-0.00021475,0.0001 3333,-0.00010399,-0.00114399,-0.00145621,0.00071602,0.00012261,0.00004 264,-0.00012175,0.00012227,-0.00004261,-0.00012213,-0.00002772,-0.0000 7577,0.00000467,-0.00003456,0.00002820,-0.00000399,-0.00002771,0.00007 578,0.00000446,-0.00003452,-0.00002823,-0.00000394,0.00001234,-0.00005 110,-0.00001155,0.00001238,0.00005107,-0.00001162,0.00016561,0.0000482 4,-0.00007822,-0.00001913,-0.00002351,0.00001913,-0.00009711,-0.000052 69,0.00007221,0.00016553,-0.00004833,-0.00007818,-0.00001911,0.0000235 3,0.00001908,-0.00009694,0.00005273,0.00007204,-0.02425558,-0.01535591 ,-0.00399394,-0.02426445,0.01533806,-0.00399780,-0.19033602,-0.0000267 1,0.05040623,-0.00584643,-0.00000117,0.00767749,0.24717809,0.00064330, -0.00468819,-0.00151316,0.00058492,0.00031670,0.00045304,-0.00058395,0 .00031600,-0.00045326,-0.00063892,-0.00469329,0.00151043,0.00021590,0. 00010766,0.00002441,-0.00021784,0.00010881,-0.00002536,0.00014064,-0.0 0006126,-0.00017877,0.00003144,0.00002180,0.00002087,-0.00014055,-0.00 006104,0.00017897,-0.00003138,0.00002175,-0.00002093,0.00003207,0.0000 4108,-0.00002177,-0.00003210,0.00004110,0.00002162,0.00008084,-0.00000 114,-0.00003974,0.00000803,0.00000265,0.00000071,-0.00005603,0.0000094 0,0.00000391,-0.00008063,-0.00000103,0.00003991,-0.00000804,0.00000262 ,-0.00000070,0.00005592,0.00000935,-0.00000384,-0.02812883,-0.00441881 ,-0.00420969,0.02810205,-0.00439844,0.00421538,-0.00002548,-0.03549823 ,0.00000961,0.00000239,0.00664710,-0.00000254,0.00004627,0.04617490,-0 .00041128,0.00176557,0.00024821,-0.00022394,-0.00006241,-0.00025094,-0 .00022353,0.00006181,-0.00025082,-0.00040975,-0.00176634,0.00024731,-0 .00017254,-0.00010643,0.00006793,-0.00017310,0.00010681,0.00006751,-0. 00014189,-0.00000226,0.00005807,0.00001947,-0.00002108,-0.00000352,-0. 00014179,0.00000236,0.00005811,0.00001950,0.00002105,-0.00000355,0.000 01519,0.00002670,0.00000999,0.00001524,-0.00002672,0.00001009,0.000162 29,0.00000746,0.00000287,0.00001261,-0.00000529,-0.00000236,-0.0000804 4,-0.00005761,-0.00000915,0.00016176,-0.00000732,0.00000286,0.00001260 ,0.00000526,-0.00000241,-0.00008028,0.00005758,-0.00000931,-0.01234192 ,-0.00263497,0.00333770,-0.01234982,0.00262993,0.00333551,0.05663307,0 .00001310,-0.05240749,0.02077425,0.00000187,-0.00923564,-0.05107562,-0 .00000908,0.05472899||-0.00001224,0.00001328,0.00002034,0.00002931,0.0 0000641,-0.00000977,0.00002373,0.00000446,0.00002514,0.00000332,-0.000 01647,0.00002242,-0.00000011,-0.00000557,-0.00001815,-0.00000219,-0.00 000885,-0.00000873,-0.00003161,-0.00000785,-0.00001410,0.00000257,-0.0 0000438,0.00001103,-0.00002305,0.00001004,0.00000613,0.00000669,-0.000 00579,-0.00001383,-0.00001546,0.00000847,0.00000613,0.00000297,-0.0000 0110,0.00000317,-0.00001938,-0.00000156,-0.00004180,0.00001608,-0.0000 0625,0.00000625,-0.00000322,-0.00001072,0.00000747,0.00003313,0.000004 51,0.00000337,-0.00001041,0.00001408,0.00000433,-0.00002599,-0.0000095 5,-0.00000574,0.00001468,0.00002540,-0.00002269,-0.00000401,0.00001314 ,0.00001631,0.00000588,-0.00002990,0.00004316,0.00000536,0.00001102,-0 .00003785,0.00000394,-0.00000284,-0.00000262|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:10:06 2017.