Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3288. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Endo Cycloaddtion Opt+Freq AM1_ .chk Default route: MaxDisk=10GB ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=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; ------------------------------- Endo Cycloaddtion Opt+Freq AM1_ ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30255 1.35691 0.29714 C -1.30226 -1.3575 0.29676 H -1.15226 2.44387 0.19167 H -1.15199 -2.44446 0.19122 C -0.84432 0.69817 1.43597 H -0.34669 1.25397 2.24518 C -0.84438 -0.69901 1.43585 H -0.34708 -1.25498 2.24514 C -2.40202 0.76125 -0.51406 H -3.37601 1.12886 -0.08469 H -2.3549 1.14498 -1.56782 C -2.40107 -0.7617 -0.51525 H -2.35164 -1.14368 -1.56955 H -3.37536 -1.13096 -0.08797 O 2.15335 0.00064 0.21917 C 0.27683 0.70402 -1.02762 H -0.14264 1.34858 -1.80418 C 0.27745 -0.7045 -1.02755 H -0.14136 -1.34964 -1.80401 C 1.46558 1.13994 -0.2436 C 1.46651 -1.13931 -0.24339 O 1.94751 2.22012 0.05765 O 1.9493 -2.21903 0.05812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302552 1.356905 0.297145 2 6 0 -1.302258 -1.357502 0.296761 3 1 0 -1.152260 2.443867 0.191673 4 1 0 -1.151995 -2.444463 0.191224 5 6 0 -0.844320 0.698171 1.435967 6 1 0 -0.346687 1.253971 2.245182 7 6 0 -0.844384 -0.699011 1.435848 8 1 0 -0.347076 -1.254979 2.245144 9 6 0 -2.402018 0.761247 -0.514056 10 1 0 -3.376010 1.128857 -0.084692 11 1 0 -2.354901 1.144981 -1.567823 12 6 0 -2.401067 -0.761701 -0.515247 13 1 0 -2.351640 -1.143682 -1.569547 14 1 0 -3.375357 -1.130959 -0.087973 15 8 0 2.153348 0.000644 0.219166 16 6 0 0.276835 0.704018 -1.027622 17 1 0 -0.142635 1.348585 -1.804185 18 6 0 0.277448 -0.704497 -1.027553 19 1 0 -0.141360 -1.349640 -1.804014 20 6 0 1.465581 1.139941 -0.243605 21 6 0 1.466507 -1.139311 -0.243393 22 8 0 1.947510 2.220119 0.057652 23 8 0 1.949303 -2.219026 0.058124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714407 0.000000 3 H 1.102360 3.805778 0.000000 4 H 3.805822 1.102361 4.888329 0.000000 5 C 1.393134 2.394429 2.165767 3.394142 0.000000 6 H 2.172355 3.395476 2.506332 4.306470 1.100628 7 C 2.394443 1.393119 3.394178 2.165713 1.397183 8 H 3.395522 2.172344 4.306567 2.506263 2.171823 9 C 1.490530 2.521109 2.211596 3.512343 2.496595 10 H 2.120620 3.260051 2.598209 4.217936 2.984518 11 H 2.151849 3.293501 2.495852 4.174366 3.391791 12 C 2.520954 1.490542 3.512111 2.211553 2.891699 13 H 3.292120 2.151750 4.172638 2.496296 3.833738 14 H 3.261028 2.120633 4.218974 2.597418 3.474804 15 O 3.713324 3.713731 4.110613 4.111523 3.309557 16 C 2.162344 2.915028 2.560481 3.666070 2.706712 17 H 2.400221 3.616850 2.490469 4.403143 3.378459 18 C 2.915579 2.162335 3.666438 2.560509 3.048733 19 H 3.617820 2.400208 4.404019 2.490179 3.896814 20 C 2.828789 3.766982 2.956820 4.459678 2.889942 21 C 3.767089 2.829387 4.459415 2.957848 3.396544 22 O 3.371261 4.839168 3.110723 5.602062 3.465601 23 O 4.839316 3.372213 5.601794 3.112328 4.267649 6 7 8 9 10 6 H 0.000000 7 C 2.171835 0.000000 8 H 2.508950 1.100624 0.000000 9 C 3.475709 2.891488 3.987622 0.000000 10 H 3.823710 3.473079 4.503914 1.126122 0.000000 11 H 4.310895 3.834581 4.932533 1.122451 1.800722 12 C 3.987905 2.496791 3.475911 1.522949 2.170277 13 H 4.931606 3.391453 4.310746 2.178383 2.901475 14 H 4.506035 2.985706 3.824827 2.170111 2.259819 15 O 3.453368 3.310019 3.454460 4.676269 5.651459 16 C 3.376755 3.048656 3.864961 2.728237 3.796430 17 H 4.055609 3.896526 4.818444 2.667247 3.668739 18 C 3.864704 2.706821 3.376922 3.097034 4.194988 19 H 4.818397 3.378501 4.055485 3.351180 4.422892 20 C 3.080809 3.396799 3.900671 3.895494 4.844211 21 C 3.899805 2.890316 3.081441 4.318664 5.349741 22 O 3.313921 4.267953 4.703887 4.623154 5.436081 23 O 4.702819 3.466014 3.314484 5.305036 6.291874 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.288666 1.122453 0.000000 14 H 2.900205 1.126124 1.800894 0.000000 15 O 4.982685 4.675814 4.980351 5.651676 0.000000 16 C 2.722554 3.095484 3.258306 4.193875 2.360194 17 H 2.234154 3.348908 3.338585 4.420861 3.344015 18 C 3.262165 2.727668 2.720063 3.795743 2.360198 19 H 3.343454 2.666997 2.232203 3.667609 3.343981 20 C 4.043472 4.317523 4.641577 5.349383 1.408963 21 C 4.644918 3.895462 4.041899 4.844365 1.408974 22 O 4.723223 5.303734 5.696107 6.291570 2.234844 23 O 5.699686 4.623664 4.722689 5.436657 2.234838 16 17 18 19 20 16 C 0.000000 17 H 1.092919 0.000000 18 C 1.408515 2.234898 0.000000 19 H 2.234991 2.698225 1.092933 0.000000 20 C 1.489238 2.250623 2.329847 3.348903 0.000000 21 C 2.329849 3.348885 1.489238 2.250558 2.279252 22 O 2.503505 2.931675 3.538384 4.535677 1.220572 23 O 3.538387 4.535664 2.503516 2.931597 3.407005 21 22 23 21 C 0.000000 22 O 3.407017 0.000000 23 O 1.220570 4.439146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302552 1.356905 0.297145 2 6 0 -1.302258 -1.357502 0.296761 3 1 0 -1.152260 2.443867 0.191673 4 1 0 -1.151995 -2.444463 0.191224 5 6 0 -0.844320 0.698171 1.435967 6 1 0 -0.346687 1.253971 2.245182 7 6 0 -0.844384 -0.699011 1.435848 8 1 0 -0.347076 -1.254979 2.245144 9 6 0 -2.402018 0.761247 -0.514056 10 1 0 -3.376010 1.128857 -0.084692 11 1 0 -2.354901 1.144981 -1.567823 12 6 0 -2.401067 -0.761701 -0.515247 13 1 0 -2.351640 -1.143682 -1.569547 14 1 0 -3.375357 -1.130959 -0.087973 15 8 0 2.153348 0.000644 0.219166 16 6 0 0.276835 0.704018 -1.027622 17 1 0 -0.142635 1.348584 -1.804185 18 6 0 0.277448 -0.704497 -1.027553 19 1 0 -0.141360 -1.349640 -1.804014 20 6 0 1.465581 1.139941 -0.243605 21 6 0 1.466507 -1.139311 -0.243393 22 8 0 1.947510 2.220119 0.057652 23 8 0 1.949303 -2.219026 0.058123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576882 0.8587391 0.6513557 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6666994887 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515043727830E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=6.58D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55281 -1.45880 -1.44114 -1.36645 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.97000 -0.89292 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66067 -0.64851 Alpha occ. eigenvalues -- -0.64369 -0.62923 -0.60025 -0.58563 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54619 -0.54054 -0.52973 -0.52508 Alpha occ. eigenvalues -- -0.47999 -0.47292 -0.45831 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42900 -0.42334 -0.36847 -0.34503 Alpha virt. eigenvalues -- -0.03567 -0.02016 0.02868 0.05602 0.06852 Alpha virt. eigenvalues -- 0.06915 0.09389 0.10660 0.11414 0.11631 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13821 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15077 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083490 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083470 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861243 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861263 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847240 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 4.150368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847249 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140014 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909916 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139995 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909923 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206838 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826712 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826706 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678901 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678906 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265336 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265311 Mulliken charges: 1 1 C -0.083490 2 C -0.083470 3 H 0.138757 4 H 0.138737 5 C -0.150361 6 H 0.152760 7 C -0.150368 8 H 0.152751 9 C -0.140014 10 H 0.099387 11 H 0.090084 12 C -0.139995 13 H 0.090077 14 H 0.099384 15 O -0.258664 16 C -0.206838 17 H 0.173288 18 C -0.206866 19 H 0.173294 20 C 0.321099 21 C 0.321094 22 O -0.265336 23 O -0.265311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055268 2 C 0.055268 5 C 0.002399 7 C 0.002382 9 C 0.049457 12 C 0.049465 15 O -0.258664 16 C -0.033550 18 C -0.033572 20 C 0.321099 21 C 0.321094 22 O -0.265336 23 O -0.265311 APT charges: 1 1 C -0.066517 2 C -0.066493 3 H 0.098170 4 H 0.098157 5 C -0.188970 6 H 0.147516 7 C -0.189014 8 H 0.147504 9 C -0.041852 10 H 0.050505 11 H 0.036088 12 C -0.041876 13 H 0.036040 14 H 0.050512 15 O -0.809584 16 C -0.150696 17 H 0.116904 18 C -0.150801 19 H 0.116929 20 C 1.114675 21 C 1.114726 22 O -0.710950 23 O -0.710974 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031653 2 C 0.031664 5 C -0.041454 7 C -0.041510 9 C 0.044741 12 C 0.044675 15 O -0.809584 16 C -0.033792 18 C -0.033872 20 C 1.114675 21 C 1.114726 22 O -0.710950 23 O -0.710974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8549 Y= -0.0022 Z= -1.9287 Tot= 6.1644 N-N= 4.686666994887D+02 E-N=-8.395362719204D+02 KE=-4.711787747336D+01 Exact polarizability: 98.555 -0.014 121.581 -0.849 0.002 82.653 Approx polarizability: 66.304 -0.018 116.019 -0.810 0.002 72.265 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 --- -806.5953 -0.5336 -0.4044 -0.0104 1.3236 1.4976 Low frequencies --- 3.4406 62.5554 111.8541 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.4763827 23.5593638 8.9719552 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 -- -806.5953 62.5554 111.8541 Red. masses -- 6.7088 4.3368 6.8025 Frc consts -- 2.5716 0.0100 0.0501 IR Inten -- 71.4329 1.5374 3.4299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 4 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 7 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 9 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 10 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 13 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 18 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 19 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.18 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 22 8 -0.01 0.00 0.00 0.02 -0.06 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.02 -0.06 -0.19 -0.21 -0.01 0.15 4 5 6 A A A Frequencies -- 113.7467 166.4331 188.1336 Red. masses -- 7.1856 15.5177 2.2224 Frc consts -- 0.0548 0.2533 0.0463 IR Inten -- 0.2354 0.9933 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 3 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 4 1 -0.23 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 5 6 0.08 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.07 0.08 0.03 0.05 0.00 -0.01 0.02 0.08 0.00 8 1 -0.14 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 9 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 10 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 13 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 14 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 15 8 0.00 -0.01 0.00 -0.44 0.00 0.63 0.00 -0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 18 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 19 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.6442 241.4445 340.3308 Red. masses -- 4.0725 3.2258 3.0407 Frc consts -- 0.1179 0.1108 0.2075 IR Inten -- 4.6684 0.6096 0.4139 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 2 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 3 1 0.13 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 4 1 0.14 0.01 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.15 7 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 8 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 -0.01 0.14 9 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 10 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 11 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 12 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 14 1 0.15 0.01 -0.22 -0.08 -0.13 -0.35 0.03 0.00 0.34 15 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 18 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 19 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 21 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2666 447.5477 492.4170 Red. masses -- 10.8611 7.6991 2.1133 Frc consts -- 0.9847 0.9086 0.3019 IR Inten -- 18.4949 0.2182 0.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 2 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 3 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 4 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 5 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 6 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26 7 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 8 1 -0.07 0.00 -0.01 0.11 0.06 -0.02 -0.53 -0.06 0.26 9 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 10 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 11 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 14 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 15 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 16 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 17 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 18 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 19 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 20 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 -0.01 -0.01 0.02 21 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.01 -0.01 -0.02 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6107 583.1900 600.6176 Red. masses -- 6.4123 5.5378 5.4326 Frc consts -- 1.1412 1.1097 1.1546 IR Inten -- 11.8621 0.8204 0.8005 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 2 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 3 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 4 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 5 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 6 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 7 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 8 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 9 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 10 1 0.08 -0.10 0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 11 1 0.04 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 12 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 13 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 14 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 15 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 17 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 18 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 19 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 20 6 0.23 -0.13 0.05 -0.09 0.04 0.00 -0.07 0.00 0.08 21 6 -0.23 -0.13 -0.05 0.09 0.04 0.00 -0.07 0.00 0.08 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.7690 698.3538 732.1573 Red. masses -- 7.2671 12.1312 5.8860 Frc consts -- 1.9669 3.4858 1.8590 IR Inten -- 6.6086 1.4171 5.8950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 2 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 4 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 5 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 6 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 7 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 9 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 10 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 12 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 13 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 14 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 15 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 16 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 17 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.14 0.41 -0.19 -0.21 18 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 19 1 -0.31 0.09 0.15 -0.01 0.25 -0.14 -0.41 -0.19 0.21 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 21 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.2729 800.2364 801.8570 Red. masses -- 6.3605 1.2571 1.1400 Frc consts -- 2.2408 0.4743 0.4318 IR Inten -- 2.3349 1.6027 61.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 -0.01 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 3 1 -0.13 0.05 0.13 -0.08 0.05 0.04 0.39 -0.08 -0.27 4 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.27 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 7 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 8 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 9 6 0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 0.01 0.02 10 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 11 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.14 -0.09 -0.01 12 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 -0.01 0.02 13 1 0.03 0.00 -0.01 0.35 0.25 -0.02 0.14 0.09 -0.01 14 1 -0.04 -0.01 -0.06 -0.11 -0.23 -0.33 -0.03 -0.08 -0.13 15 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.27 -0.23 0.01 0.02 -0.02 -0.01 -0.01 0.02 17 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 18 6 0.01 0.27 0.23 0.01 -0.02 -0.02 -0.01 0.01 0.02 19 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7238 895.6187 973.9189 Red. masses -- 1.5255 1.1395 1.5873 Frc consts -- 0.6956 0.5385 0.8870 IR Inten -- 1.6547 15.8412 0.1802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.07 -0.01 2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.07 0.01 3 1 0.45 -0.18 -0.37 -0.20 0.06 0.19 -0.32 -0.01 0.14 4 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.31 -0.01 -0.14 5 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 6 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.21 0.05 0.21 7 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 8 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 9 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 10 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 11 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 12 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 13 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 14 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 17 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 18 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 19 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.16 0.31 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.6330 982.8225 995.0698 Red. masses -- 1.3123 1.4272 1.9084 Frc consts -- 0.7435 0.8123 1.1133 IR Inten -- 1.7755 6.1822 0.0593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 1 0.38 -0.05 -0.23 0.19 -0.03 -0.14 0.27 0.06 -0.14 4 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.27 0.06 0.14 5 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 6 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 7 6 0.05 0.00 0.00 -0.11 -0.02 0.06 0.04 -0.06 0.08 8 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 9 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 10 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 -0.08 13 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 17 1 0.24 -0.18 -0.27 -0.22 0.11 0.21 0.33 -0.15 -0.31 18 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 19 1 0.24 0.18 -0.26 0.22 0.11 -0.22 -0.33 -0.15 0.31 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7711 1060.3393 1071.2163 Red. masses -- 2.1772 1.6496 1.9906 Frc consts -- 1.4380 1.0927 1.3458 IR Inten -- 1.7684 2.2573 7.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 2 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 3 1 0.26 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 4 1 0.25 -0.09 0.45 0.22 0.01 -0.07 -0.04 -0.03 0.04 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 6 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 7 6 0.01 0.02 0.02 0.05 0.01 0.04 -0.02 0.00 0.00 8 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 9 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 10 1 -0.07 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.01 0.15 11 1 -0.09 0.18 -0.04 0.40 0.13 0.16 -0.10 0.04 -0.02 12 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.02 0.00 0.04 13 1 -0.07 -0.18 -0.04 -0.40 0.13 -0.16 0.10 0.05 0.02 14 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.01 -0.15 15 8 0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.17 0.00 16 6 -0.03 0.02 -0.05 0.04 -0.02 -0.01 0.06 -0.03 0.09 17 1 -0.04 0.19 0.11 -0.06 0.19 0.22 0.56 0.31 0.08 18 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 19 1 -0.05 -0.20 0.11 0.06 0.18 -0.22 -0.56 0.30 -0.08 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.06 21 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0910 1099.5010 1099.7136 Red. masses -- 1.5967 2.3362 1.7805 Frc consts -- 1.1261 1.6640 1.2686 IR Inten -- 5.2084 7.8168 13.9757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 0.08 -0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 1 0.03 -0.03 -0.16 -0.03 -0.01 -0.06 -0.05 0.11 0.16 4 1 0.03 0.03 -0.16 -0.04 0.00 -0.05 0.05 0.11 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 1 -0.02 0.03 -0.01 0.00 0.03 -0.01 0.14 -0.34 0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 8 1 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.14 -0.34 -0.19 9 6 0.03 -0.03 0.02 0.02 -0.02 0.01 -0.10 -0.01 -0.02 10 1 -0.05 -0.19 -0.01 0.00 -0.02 -0.02 -0.23 -0.18 -0.23 11 1 0.06 0.05 0.05 0.00 -0.02 0.00 -0.08 -0.25 -0.10 12 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 13 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 14 1 -0.05 0.19 -0.01 -0.02 0.04 -0.04 0.23 -0.18 0.22 15 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 16 6 -0.11 0.02 -0.06 -0.13 -0.01 -0.10 0.04 -0.02 -0.01 17 1 0.27 0.55 0.16 -0.42 -0.43 -0.29 -0.03 0.11 0.13 18 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.00 19 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.00 0.13 -0.15 20 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 22 8 0.02 0.05 0.02 0.04 0.07 0.02 0.00 -0.01 0.00 23 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.3527 1170.7049 1181.9632 Red. masses -- 1.2117 1.1504 1.2227 Frc consts -- 0.9695 0.9289 1.0064 IR Inten -- 1.6879 1.5818 0.7487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 3 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 4 1 -0.05 -0.03 -0.19 0.09 0.00 0.13 0.28 0.05 0.34 5 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 6 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 7 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 8 1 0.03 -0.01 0.05 -0.01 -0.06 -0.03 -0.13 -0.38 -0.25 9 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 10 1 0.22 0.37 0.16 0.16 0.50 0.07 0.12 0.14 0.11 11 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 12 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 13 1 -0.26 0.35 -0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 18 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5055 1204.0508 1208.8903 Red. masses -- 1.4150 1.1478 3.0795 Frc consts -- 1.2035 0.9804 2.6516 IR Inten -- 1.1362 32.6306 234.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 2 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 4 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.18 0.00 0.31 5 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 7 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 8 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 9 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 10 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 11 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 12 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 13 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 14 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 17 1 -0.07 0.00 0.04 0.04 0.08 0.06 -0.32 -0.33 -0.16 18 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 19 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 20 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 21 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3595 1306.5869 1335.6451 Red. masses -- 1.1164 2.8471 1.3216 Frc consts -- 1.0120 2.8637 1.3891 IR Inten -- 2.6997 10.9929 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 3 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 4 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 7 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 8 1 -0.02 -0.04 -0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 11 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 14 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 18 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 19 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 20 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4478 1391.4758 1403.8426 Red. masses -- 3.7071 1.3285 1.4343 Frc consts -- 4.2289 1.5155 1.6654 IR Inten -- 169.0891 41.1960 10.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.00 2 6 0.01 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.04 0.00 3 1 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.10 0.04 0.10 4 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.10 -0.04 0.10 5 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.02 0.02 6 1 0.01 -0.04 0.01 0.01 -0.04 0.03 0.01 0.04 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 0.02 8 1 0.00 -0.03 -0.03 -0.01 -0.04 -0.02 0.01 -0.04 0.00 9 6 -0.01 0.05 -0.01 -0.03 0.05 -0.02 -0.08 -0.08 -0.05 10 1 0.04 -0.15 0.24 0.07 -0.26 0.43 0.11 -0.17 0.41 11 1 0.25 -0.15 -0.06 0.46 -0.24 -0.09 0.48 -0.12 -0.03 12 6 0.04 0.04 0.02 0.03 0.05 0.02 -0.08 0.08 -0.05 13 1 -0.44 -0.22 0.08 -0.40 -0.22 0.08 0.48 0.12 -0.03 14 1 -0.07 -0.25 -0.41 -0.06 -0.23 -0.38 0.11 0.17 0.42 15 8 -0.17 0.00 -0.11 0.05 0.00 0.03 -0.01 0.00 -0.01 16 6 -0.07 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 -0.01 17 1 -0.16 -0.16 -0.11 0.01 0.03 0.03 -0.04 -0.02 0.00 18 6 -0.07 0.02 -0.05 0.02 0.00 0.01 0.00 0.00 -0.01 19 1 -0.11 0.14 -0.11 0.07 -0.06 0.03 -0.04 0.02 0.00 20 6 0.21 -0.13 0.15 -0.06 0.04 -0.04 0.02 -0.01 0.01 21 6 0.21 0.13 0.14 -0.06 -0.04 -0.04 0.02 0.01 0.01 22 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2749 1441.3943 1479.8496 Red. masses -- 2.0995 2.3167 5.6572 Frc consts -- 2.4533 2.8358 7.2994 IR Inten -- 1.5207 3.1182 98.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 2 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 3 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 4 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 7 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 8 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 9 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 10 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 11 1 0.21 -0.37 -0.16 -0.26 -0.36 -0.10 0.08 0.10 0.05 12 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 13 1 0.21 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 14 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 17 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 19 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9628 1672.4280 1695.1279 Red. masses -- 4.5408 9.5403 8.4333 Frc consts -- 6.3859 15.7219 14.2776 IR Inten -- 2.7780 13.5411 18.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 2 6 0.15 0.01 0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 3 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 4 1 -0.19 0.05 -0.34 0.04 0.10 0.12 0.11 -0.15 0.08 5 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 6 1 -0.13 0.15 -0.32 -0.02 0.02 0.07 -0.04 -0.30 0.00 7 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 8 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 9 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 10 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 11 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 12 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 13 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 14 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.00 17 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 18 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 19 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3296 2175.7517 2985.4483 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1660 35.9171 5.7039 IR Inten -- 616.6016 199.9056 0.5081 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 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 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 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 15 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 18 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 20 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 21 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9576 3078.3163 3079.2225 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8244 5.8565 5.8768 IR Inten -- 11.2825 6.3276 2.0413 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 10 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.38 -0.13 -0.18 11 1 0.00 0.14 -0.36 -0.04 -0.18 0.52 -0.04 -0.19 0.56 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 13 1 0.00 -0.14 -0.36 -0.04 0.20 0.58 0.04 -0.17 -0.51 14 1 0.51 0.20 -0.21 0.36 0.12 -0.18 -0.34 -0.12 0.17 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4927 3165.4602 3179.5484 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3638 6.3610 6.4202 IR Inten -- 49.7224 10.4960 46.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 3 1 0.09 0.68 -0.07 0.09 0.67 -0.07 0.02 0.16 -0.02 4 1 -0.10 0.68 0.07 0.09 -0.67 -0.07 -0.02 0.16 0.02 5 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 6 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 7 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 8 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9182 3220.2282 3227.0384 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6020 6.6722 IR Inten -- 73.9362 52.8447 86.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 4 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 1 0.01 -0.02 0.02 0.27 -0.41 0.49 0.28 -0.42 0.50 18 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 19 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.41 0.49 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.967152101.617532770.74593 X 0.99984 -0.00001 0.01764 Y 0.00000 1.00000 0.00002 Z -0.01764 -0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04121 0.03126 Rotational constants (GHZ): 1.25769 0.85874 0.65136 1 imaginary frequencies ignored. Zero-point vibrational energy 485704.4 (Joules/Mol) 116.08613 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.00 160.93 163.66 239.46 270.68 (Kelvin) 318.90 347.38 489.66 564.38 643.92 708.48 790.77 839.08 864.15 975.16 1004.77 1053.41 1112.57 1151.36 1153.69 1265.72 1288.59 1401.25 1410.91 1414.06 1431.68 1523.33 1525.59 1541.24 1574.15 1581.93 1582.24 1676.68 1684.38 1700.58 1728.70 1732.36 1739.32 1784.60 1879.88 1921.69 2001.98 2002.02 2019.81 2026.19 2073.84 2129.17 2222.85 2406.25 2438.91 3020.46 3130.42 4295.39 4327.77 4429.01 4430.31 4552.99 4554.39 4574.66 4589.58 4633.18 4642.98 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195184 Thermal correction to Enthalpy= 0.196128 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133491 Sum of electronic and thermal Energies= 0.143679 Sum of electronic and thermal Enthalpies= 0.144624 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 39.447 99.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.503 Vibrational 120.702 33.485 27.553 Vibration 1 0.597 1.972 4.375 Vibration 2 0.607 1.940 3.236 Vibration 3 0.607 1.938 3.204 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340078D-68 -68.468422 -157.654367 Total V=0 0.419956D+17 16.623204 38.276341 Vib (Bot) 0.351901D-82 -82.453580 -189.856384 Vib (Bot) 1 0.330012D+01 0.518529 1.193958 Vib (Bot) 2 0.183033D+01 0.262530 0.604499 Vib (Bot) 3 0.179914D+01 0.255065 0.587308 Vib (Bot) 4 0.121225D+01 0.083592 0.192477 Vib (Bot) 5 0.106454D+01 0.027162 0.062542 Vib (Bot) 6 0.891821D+00 -0.049722 -0.114490 Vib (Bot) 7 0.811580D+00 -0.090669 -0.208773 Vib (Bot) 8 0.545488D+00 -0.263215 -0.606075 Vib (Bot) 9 0.456933D+00 -0.340148 -0.783219 Vib (Bot) 10 0.383932D+00 -0.415745 -0.957289 Vib (Bot) 11 0.336008D+00 -0.473651 -1.090621 Vib (Bot) 12 0.285641D+00 -0.544180 -1.253021 Vib (Bot) 13 0.260455D+00 -0.584266 -1.345323 Vib (Bot) 14 0.248452D+00 -0.604757 -1.392504 Vib (V=0) 0.434556D+03 2.638045 6.074324 Vib (V=0) 1 0.383778D+01 0.584080 1.344894 Vib (V=0) 2 0.239740D+01 0.379740 0.874384 Vib (V=0) 3 0.236732D+01 0.374258 0.861760 Vib (V=0) 4 0.181131D+01 0.257994 0.594053 Vib (V=0) 5 0.167611D+01 0.224303 0.516478 Vib (V=0) 6 0.152242D+01 0.182535 0.420302 Vib (V=0) 7 0.145324D+01 0.162337 0.373794 Vib (V=0) 8 0.123997D+01 0.093411 0.215088 Vib (V=0) 9 0.117734D+01 0.070901 0.163256 Vib (V=0) 10 0.113040D+01 0.053232 0.122572 Vib (V=0) 11 0.110241D+01 0.042344 0.097501 Vib (V=0) 12 0.107584D+01 0.031747 0.073101 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105833D+01 0.024620 0.056689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103477D+07 6.014843 13.849687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002742 -0.000024021 -0.000012907 2 6 0.000003151 0.000022091 -0.000028436 3 1 -0.000008332 0.000002282 0.000005402 4 1 -0.000011667 -0.000004190 0.000003168 5 6 -0.000009693 0.000030698 -0.000017642 6 1 0.000007005 -0.000005022 0.000003407 7 6 -0.000012348 -0.000020658 -0.000019018 8 1 0.000010005 0.000002280 0.000002246 9 6 0.000027087 0.000032626 -0.000053526 10 1 0.000005237 -0.000039700 0.000023545 11 1 0.000020980 -0.000014044 -0.000000689 12 6 -0.000019102 -0.000029619 -0.000018458 13 1 -0.000007233 0.000005215 0.000001900 14 1 0.000005970 0.000024836 0.000006244 15 8 0.000002802 -0.000002954 -0.000009033 16 6 -0.000013379 0.000011138 0.000070341 17 1 -0.000020184 -0.000009905 0.000013446 18 6 -0.000024149 -0.000008357 0.000093409 19 1 -0.000011893 0.000021131 0.000014564 20 6 0.000031118 -0.000016076 -0.000051171 21 6 0.000031884 0.000022276 -0.000042514 22 8 -0.000001725 0.000006621 0.000008853 23 8 -0.000002792 -0.000006648 0.000006868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093409 RMS 0.000023538 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 --- -0.25814 0.00076 0.00297 0.00341 0.00467 Eigenvalues --- 0.00930 0.00995 0.01145 0.01651 0.01706 Eigenvalues --- 0.02934 0.03021 0.03832 0.03913 0.04342 Eigenvalues --- 0.04619 0.04768 0.05301 0.05522 0.05532 Eigenvalues --- 0.05631 0.06250 0.06624 0.07486 0.08463 Eigenvalues --- 0.09156 0.10033 0.11308 0.11865 0.12964 Eigenvalues --- 0.15001 0.16143 0.17485 0.19885 0.21554 Eigenvalues --- 0.22723 0.23165 0.25783 0.25997 0.26865 Eigenvalues --- 0.29098 0.33846 0.43757 0.44610 0.56159 Eigenvalues --- 0.63970 0.63977 0.70182 0.76436 0.77024 Eigenvalues --- 0.77328 0.82129 0.86383 0.94027 0.94870 Eigenvalues --- 0.95529 0.95824 1.09925 1.23570 1.35540 Eigenvalues --- 1.35936 2.24399 2.38256 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z18 Z16 X16 X18 Z1 1 0.34099 0.34095 -0.33293 -0.33292 -0.32581 Z2 X2 X1 Y18 Y16 1 -0.32565 0.30804 0.30793 -0.15799 0.15796 Angle between quadratic step and forces= 69.74 degrees. Linear search not attempted -- first point. TrRot= 0.000343 -0.000034 -0.000272 -0.480886 0.000097 0.480871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46147 0.00000 0.00000 -0.00167 -0.00124 -2.46271 Y1 2.56418 -0.00002 0.00000 -0.00005 -0.00007 2.56411 Z1 0.56152 -0.00001 0.00000 0.00039 0.00044 0.56196 X2 -2.46091 0.00000 0.00000 -0.00100 -0.00065 -2.46156 Y2 -2.56531 0.00002 0.00000 -0.00015 -0.00017 -2.56547 Z2 0.56080 -0.00003 0.00000 0.00056 0.00039 0.56118 X3 -2.17746 -0.00001 0.00000 -0.00279 -0.00235 -2.17981 Y3 4.61824 0.00000 0.00000 0.00020 0.00018 4.61842 Z3 0.36221 0.00001 0.00000 0.00113 0.00125 0.36346 X4 -2.17695 -0.00001 0.00000 -0.00109 -0.00078 -2.17774 Y4 -4.61936 0.00000 0.00000 -0.00022 -0.00023 -4.61960 Z4 0.36136 0.00000 0.00000 0.00098 0.00069 0.36205 X5 -1.59553 -0.00001 0.00000 -0.00240 -0.00180 -1.59733 Y5 1.31935 0.00003 0.00000 0.00009 -0.00004 1.31932 Z5 2.71358 -0.00002 0.00000 0.00075 0.00067 2.71426 X6 -0.65514 0.00001 0.00000 -0.00318 -0.00243 -0.65758 Y6 2.36966 -0.00001 0.00000 0.00017 -0.00004 2.36962 Z6 4.24278 0.00000 0.00000 0.00118 0.00107 4.24385 X7 -1.59565 -0.00001 0.00000 -0.00165 -0.00109 -1.59674 Y7 -1.32094 -0.00002 0.00000 0.00012 -0.00001 -1.32095 Z7 2.71336 -0.00002 0.00000 0.00069 0.00049 2.71385 X8 -0.65588 0.00001 0.00000 -0.00131 -0.00064 -0.65652 Y8 -2.37157 0.00000 0.00000 0.00048 0.00026 -2.37130 Z8 4.24271 0.00000 0.00000 0.00074 0.00042 4.24313 X9 -4.53916 0.00003 0.00000 0.00015 0.00043 -4.53873 Y9 1.43855 0.00003 0.00000 -0.00055 -0.00047 1.43808 Z9 -0.97142 -0.00005 0.00000 -0.00174 -0.00156 -0.97298 X10 -6.37973 0.00001 0.00000 -0.00083 -0.00047 -6.38020 Y10 2.13323 -0.00004 0.00000 -0.00018 -0.00011 2.13312 Z10 -0.16004 0.00002 0.00000 -0.00432 -0.00394 -0.16399 X11 -4.45012 0.00002 0.00000 0.00319 0.00331 -4.44681 Y11 2.16370 -0.00001 0.00000 -0.00193 -0.00176 2.16194 Z11 -2.96276 0.00000 0.00000 -0.00207 -0.00186 -2.96462 X12 -4.53736 -0.00002 0.00000 -0.00095 -0.00071 -4.53807 Y12 -1.43941 -0.00003 0.00000 -0.00058 -0.00050 -1.43991 Z12 -0.97367 -0.00002 0.00000 0.00019 0.00025 -0.97343 X13 -4.44396 -0.00001 0.00000 -0.00192 -0.00186 -4.44582 Y13 -2.16125 0.00001 0.00000 -0.00203 -0.00186 -2.16311 Z13 -2.96601 0.00000 0.00000 0.00072 0.00073 -2.96528 X14 -6.37850 0.00001 0.00000 -0.00104 -0.00074 -6.37924 Y14 -2.13720 0.00002 0.00000 0.00111 0.00118 -2.13603 Z14 -0.16625 0.00001 0.00000 0.00140 0.00158 -0.16466 X15 4.06924 0.00000 0.00000 0.00337 0.00375 4.07299 Y15 0.00122 0.00000 0.00000 -0.00028 -0.00040 0.00082 Z15 0.41416 -0.00001 0.00000 -0.00288 -0.00350 0.41066 X16 0.52314 -0.00001 0.00000 0.00002 0.00022 0.52336 Y16 1.33040 0.00001 0.00000 0.00084 0.00088 1.33129 Z16 -1.94192 0.00007 0.00000 0.00274 0.00248 -1.93944 X17 -0.26954 -0.00002 0.00000 -0.00070 -0.00061 -0.27015 Y17 2.54846 -0.00001 0.00000 0.00093 0.00106 2.54951 Z17 -3.40942 0.00001 0.00000 0.00316 0.00303 -3.40639 X18 0.52430 -0.00002 0.00000 -0.00049 -0.00034 0.52396 Y18 -1.33131 -0.00001 0.00000 0.00070 0.00075 -1.33056 Z18 -1.94179 0.00009 0.00000 0.00233 0.00195 -1.93984 X19 -0.26713 -0.00001 0.00000 -0.00187 -0.00186 -0.26899 Y19 -2.55045 0.00002 0.00000 0.00162 0.00175 -2.54870 Z19 -3.40909 0.00001 0.00000 0.00230 0.00194 -3.40715 X20 2.76955 0.00003 0.00000 0.00225 0.00258 2.77213 Y20 2.15418 -0.00002 0.00000 0.00010 0.00004 2.15422 Z20 -0.46035 -0.00005 0.00000 -0.00025 -0.00066 -0.46101 X21 2.77130 0.00003 0.00000 0.00154 0.00181 2.77311 Y21 -2.15298 0.00002 0.00000 0.00013 0.00008 -2.15291 Z21 -0.45995 -0.00004 0.00000 -0.00110 -0.00170 -0.46165 X22 3.68026 0.00000 0.00000 0.00306 0.00348 3.68374 Y22 4.19542 0.00001 0.00000 -0.00017 -0.00027 4.19515 Z22 0.10895 0.00001 0.00000 -0.00060 -0.00100 0.10795 X23 3.68365 0.00000 0.00000 0.00170 0.00199 3.68564 Y23 -4.19335 -0.00001 0.00000 -0.00015 -0.00025 -4.19360 Z23 0.10984 0.00001 0.00000 -0.00236 -0.00314 0.10670 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003944 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-4.733208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RAM1|ZDO|C10H10O3|AM2912|23-Jan-20 15|0||# freq ram1 geom=connectivity||Endo Cycloaddtion Opt+Freq AM1_|| 0,1|C,-1.30255235,1.35690506,0.29714479|C,-1.30225799,-1.35750215,0.29 676065|H,-1.15226015,2.44386654,0.19167333|H,-1.15199494,-2.44446262,0 .19122391|C,-0.84432008,0.69817145,1.43596691|H,-0.34668721,1.25397132 ,2.24518246|C,-0.8443835,-0.69901149,1.43584813|H,-0.34707617,-1.25497 882,2.24514361|C,-2.40201776,0.7612471,-0.5140557|H,-3.37600965,1.1288 5695,-0.08469172|H,-2.35490135,1.14498112,-1.56782276|C,-2.40106744,-0 .76170141,-0.51524658|H,-2.35164027,-1.14368164,-1.56954692|H,-3.37535 732,-1.13095931,-0.08797324|O,2.1533483,0.00064381,0.21916602|C,0.2768 3492,0.70401841,-1.02762151|H,-0.14263544,1.3485845,-1.80418494|C,0.27 744782,-0.70449664,-1.02755291|H,-0.14136023,-1.34964019,-1.80401414|C ,1.46558134,1.13994081,-0.24360466|C,1.46650657,-1.13931053,-0.2433932 6|O,1.94751018,2.22011945,0.05765239|O,1.94930323,-2.21902594,0.058123 5||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515044|RMSD=4.342e-009|RM SF=2.354e-005|ZeroPoint=0.184995|Thermal=0.1951837|Dipole=-2.3034797,- 0.0008462,-0.7588206|DipoleDeriv=0.1016069,-0.1432951,0.0718891,-0.088 0282,-0.0333102,0.0186004,0.4883059,-0.1655126,-0.2678477,0.1014428,0. 1432087,0.0721206,0.0880591,-0.0332964,-0.0185894,0.4882774,0.1659745, -0.2676241,0.0412391,0.0195318,-0.0247172,-0.0516792,0.1971797,0.00042 13,-0.0249622,-0.0194162,0.0560903,0.041258,-0.0195534,-0.0247171,0.05 16626,0.1971513,-0.0003737,-0.0249676,0.01943,0.0560603,-0.3855109,0.1 942584,0.062516,0.4527588,-0.1774165,-0.224792,-0.2147213,-0.031719,-0 .0039836,0.1490483,0.0160243,0.0127711,0.0083531,0.0977723,0.0839889,- 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 15:33:03 2015.