Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5520. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\ENDO-INNER-PRODUCT.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 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 -0.60703 -0.14377 0. C -0.20047 -1.3148 -0.51712 C 0.97453 1.1373 -1.40605 H -1.07416 -0.01697 0.96972 H -0.27788 -2.27809 -0.03507 C 1.46168 -0.16376 -1.93154 C 1.67848 2.27266 -1.405 H 1.30681 3.2073 -1.01212 H 2.68474 2.34996 -1.79167 C 2.69398 -0.40876 -2.37701 H 3.48135 0.33256 -2.39743 H 3.00968 -1.3709 -2.75672 C 0.36983 -1.23559 -1.91052 H 0.67349 -2.20793 -2.34664 C -0.43195 1.0565 -0.87169 H -0.78209 1.99332 -0.40251 O -0.66164 -0.7733 -2.81342 S -1.44744 0.67583 -2.40836 O -2.81231 0.43778 -1.95966 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 -0.607029 -0.143770 0.000000 2 6 0 -0.200467 -1.314798 -0.517117 3 6 0 0.974533 1.137302 -1.406048 4 1 0 -1.074156 -0.016973 0.969722 5 1 0 -0.277878 -2.278094 -0.035068 6 6 0 1.461677 -0.163755 -1.931542 7 6 0 1.678484 2.272661 -1.404998 8 1 0 1.306812 3.207296 -1.012116 9 1 0 2.684736 2.349957 -1.791667 10 6 0 2.693976 -0.408758 -2.377008 11 1 0 3.481350 0.332561 -2.397427 12 1 0 3.009684 -1.370900 -2.756718 13 6 0 0.369831 -1.235587 -1.910525 14 1 0 0.673490 -2.207925 -2.346640 15 6 0 -0.431946 1.056495 -0.871691 16 1 0 -0.782090 1.993320 -0.402513 17 8 0 -0.661645 -0.773297 -2.813425 18 16 0 -1.447440 0.675828 -2.408359 19 8 0 -2.812312 0.437777 -1.959658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343134 0.000000 3 C 2.473753 2.860702 0.000000 4 H 1.083811 2.158326 3.342718 0.000000 5 H 2.159840 1.079955 3.887550 2.599294 0.000000 6 C 2.830335 2.467432 1.485329 3.856077 3.330629 7 C 3.610641 4.145920 1.335885 4.296364 5.139400 8 H 3.989587 4.792311 2.133182 4.471308 5.792699 9 H 4.501606 4.835214 2.131673 5.230382 5.769018 10 C 4.076398 3.557795 2.507898 5.054990 4.220310 11 H 4.763338 4.450296 2.813285 5.675606 5.150539 12 H 4.710197 3.914592 3.501032 5.691856 4.363307 13 C 2.407577 1.507680 2.500152 3.444698 2.241358 14 H 3.377452 2.215543 3.487962 4.341980 2.500677 15 C 1.493699 2.408804 1.506735 2.226111 3.441389 16 H 2.181700 3.360813 2.196719 2.451450 4.316737 17 O 2.883513 2.403942 2.882390 3.879999 3.182917 18 S 2.679221 3.015681 2.661491 3.468537 3.965607 19 O 3.006947 3.460373 3.890502 3.436460 4.183702 6 7 8 9 10 6 C 0.000000 7 C 2.502075 0.000000 8 H 3.497615 1.079832 0.000000 9 H 2.798961 1.080755 1.800390 0.000000 10 C 1.333052 3.027547 4.106458 2.820145 0.000000 11 H 2.131304 2.828291 3.861580 2.251982 1.081633 12 H 2.129422 4.107892 5.186837 3.857679 1.081465 13 C 1.530161 3.778351 4.628637 4.269547 2.510558 14 H 2.229837 4.687468 5.613080 5.012723 2.705603 15 C 2.489600 2.493470 2.769285 3.497586 3.766211 16 H 3.467765 2.671597 2.491760 3.751776 4.663866 17 O 2.378604 4.091177 4.792145 4.690092 3.403460 18 S 3.065162 3.650754 3.992959 4.500877 4.281196 19 O 4.316204 4.882795 5.053241 5.822558 5.586592 11 12 13 14 15 11 H 0.000000 12 H 1.803701 0.000000 13 C 3.518197 2.775460 0.000000 14 H 3.786916 2.515269 1.108082 0.000000 15 C 4.262140 4.614152 2.641149 3.748854 0.000000 16 H 4.991465 5.589079 3.745245 4.852711 1.104703 17 O 4.308176 3.720081 1.446680 2.014605 2.677916 18 S 4.940741 4.916951 2.683994 3.580249 1.880820 19 O 6.309746 6.148354 3.595636 4.393212 2.689354 16 17 18 19 16 H 0.000000 17 O 3.671672 0.000000 18 S 2.490360 1.697503 0.000000 19 O 2.994364 2.611702 1.456323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.544031 -0.102772 1.721452 2 6 0 -0.171682 -1.342145 1.361842 3 6 0 1.072882 0.939258 0.166068 4 1 0 -1.006705 0.162075 2.665081 5 1 0 -0.276497 -2.232152 1.964507 6 6 0 1.522030 -0.432386 -0.184734 7 6 0 1.809235 2.044534 0.022057 8 1 0 1.464877 3.032493 0.289248 9 1 0 2.817053 2.042171 -0.368236 10 6 0 2.746484 -0.768291 -0.590824 11 1 0 3.554865 -0.058736 -0.704760 12 1 0 3.034117 -1.780202 -0.841561 13 6 0 0.399787 -1.460727 -0.028288 14 1 0 0.675047 -2.489717 -0.333669 15 6 0 -0.335006 0.968760 0.702010 16 1 0 -0.657734 1.968171 1.044636 17 8 0 -0.618516 -1.090130 -0.986725 18 16 0 -1.362002 0.421198 -0.775467 19 8 0 -2.732882 0.282547 -0.303935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584487 0.9800122 0.8654690 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1722873579 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340748847316E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.42D-01 Max=2.60D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.05D-02 Max=7.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.11D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.93D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.97D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.13D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.64D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.94D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.11D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.35D-09 Max=4.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.36 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) 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 -- -1.17452 -1.11418 -1.04111 -1.01076 -0.99245 Alpha occ. eigenvalues -- -0.90444 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53106 -0.52514 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32417 Alpha virt. eigenvalues -- -0.01186 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20564 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909957 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830764 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048542 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.384115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834985 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319959 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840691 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840984 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 3.838067 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.422860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818446 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572915 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812815 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659099 Mulliken charges: 1 1 C -0.062045 2 C -0.269166 3 C 0.090043 4 H 0.154328 5 H 0.169236 6 C -0.048542 7 C -0.384115 8 H 0.161876 9 H 0.165015 10 C -0.319959 11 H 0.159309 12 H 0.159016 13 C 0.161933 14 H 0.149205 15 C -0.422860 16 H 0.181554 17 O -0.572915 18 S 1.187185 19 O -0.659099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092283 2 C -0.099930 3 C 0.090043 6 C -0.048542 7 C -0.057224 10 C -0.001634 13 C 0.311138 15 C -0.241306 17 O -0.572915 18 S 1.187185 19 O -0.659099 APT charges: 1 1 C 0.005443 2 C -0.387778 3 C 0.226217 4 H 0.172455 5 H 0.204368 6 C -0.059688 7 C -0.514028 8 H 0.210668 9 H 0.186082 10 C -0.409558 11 H 0.174351 12 H 0.206461 13 C 0.368431 14 H 0.105370 15 C -0.586206 16 H 0.173890 17 O -0.778006 18 S 1.477934 19 O -0.776393 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177898 2 C -0.183410 3 C 0.226217 6 C -0.059688 7 C -0.117278 10 C -0.028746 13 C 0.473801 15 C -0.412316 17 O -0.778006 18 S 1.477934 19 O -0.776393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6805 Y= 1.0849 Z= 0.5264 Tot= 3.8730 N-N= 3.511722873579D+02 E-N=-6.303148286095D+02 KE=-3.450134065107D+01 Exact polarizability: 117.825 -7.152 107.869 -5.888 8.111 57.381 Approx polarizability: 87.874 -8.990 85.584 -7.674 8.233 44.180 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 --- -0.1151 -0.0611 -0.0470 3.1838 3.8024 5.2054 Low frequencies --- 60.9824 114.3616 173.4002 Diagonal vibrational polarizability: 20.9464944 26.0460697 22.3356741 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 -- 60.9819 114.3615 173.4002 Red. masses -- 3.9492 6.6703 5.4000 Frc consts -- 0.0087 0.0514 0.0957 IR Inten -- 0.2747 3.3802 5.3722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.02 -0.04 0.16 -0.10 0.13 -0.01 -0.06 2 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 1 -0.04 0.11 0.00 -0.04 0.21 -0.12 0.21 0.01 -0.03 5 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 6 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 7 6 0.09 -0.02 0.26 0.21 -0.05 0.20 0.06 0.01 0.18 8 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 9 1 0.12 -0.02 0.36 0.28 -0.13 0.36 0.10 0.03 0.30 10 6 -0.10 0.06 -0.30 0.02 -0.07 0.06 0.11 0.02 0.20 11 1 -0.14 0.07 -0.45 0.07 -0.12 0.08 0.13 0.03 0.37 12 1 -0.14 0.07 -0.38 -0.02 -0.09 0.09 0.18 0.02 0.30 13 6 0.01 0.00 0.09 -0.03 0.06 -0.04 0.03 -0.01 -0.10 14 1 0.04 -0.02 0.16 -0.07 0.03 0.01 0.06 0.01 -0.12 15 6 -0.02 0.02 -0.03 0.02 0.10 -0.16 -0.02 -0.03 -0.12 16 1 -0.05 0.03 -0.10 0.04 0.14 -0.23 -0.07 -0.03 -0.13 17 8 -0.02 -0.10 0.09 0.06 0.09 -0.14 -0.15 -0.12 0.06 18 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 19 8 0.00 0.02 -0.10 0.00 -0.31 0.27 -0.10 0.25 0.05 4 5 6 A A A Frequencies -- 216.6098 289.3168 300.2527 Red. masses -- 6.9019 8.2182 3.0341 Frc consts -- 0.1908 0.4053 0.1612 IR Inten -- 19.8085 11.2828 1.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 2 6 -0.18 -0.04 -0.05 0.07 0.00 0.07 -0.08 -0.02 -0.05 3 6 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 0.02 0.01 4 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 -0.16 -0.06 -0.07 5 1 -0.35 -0.05 -0.09 0.14 0.02 0.10 -0.19 -0.04 -0.10 6 6 0.04 0.00 0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 7 6 -0.06 0.03 -0.05 0.11 -0.18 -0.07 0.19 -0.12 -0.08 8 1 -0.14 0.03 -0.12 0.19 -0.11 -0.26 0.41 -0.04 -0.10 9 1 -0.06 0.08 -0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 10 6 0.02 0.10 -0.08 0.15 0.05 -0.11 0.04 0.24 0.04 11 1 -0.05 0.17 -0.15 0.05 0.15 -0.24 -0.09 0.42 0.15 12 1 0.08 0.13 -0.13 0.23 0.09 -0.16 0.27 0.33 -0.02 13 6 0.07 -0.04 0.06 0.14 0.01 0.10 -0.01 -0.01 -0.03 14 1 0.13 -0.03 0.10 0.01 0.00 0.03 0.04 0.00 -0.03 15 6 0.00 -0.02 -0.06 -0.03 -0.04 -0.02 0.03 0.03 0.03 16 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 17 8 0.13 -0.05 -0.05 0.24 0.24 0.02 -0.12 -0.09 0.07 18 16 0.03 -0.13 -0.05 -0.21 -0.03 0.06 0.02 0.01 0.03 19 8 0.11 0.31 0.34 -0.29 0.11 -0.16 0.00 -0.05 -0.02 7 8 9 A A A Frequencies -- 348.5029 362.1593 394.7541 Red. masses -- 3.9340 4.6000 2.7116 Frc consts -- 0.2815 0.3555 0.2490 IR Inten -- 8.8016 12.0432 5.1732 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.04 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.06 0.02 0.01 -0.17 -0.03 -0.13 0.16 -0.03 0.03 3 6 -0.07 0.01 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 1 0.64 0.13 0.34 0.02 -0.04 0.00 -0.19 -0.17 -0.06 5 1 -0.06 0.02 0.02 -0.50 -0.10 -0.30 0.42 -0.02 0.08 6 6 -0.11 -0.01 0.06 0.03 0.13 0.01 -0.06 0.12 0.05 7 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 8 1 0.17 -0.02 -0.06 0.13 0.17 0.00 0.38 0.08 -0.19 9 1 0.04 -0.22 -0.03 0.08 0.16 -0.09 0.11 -0.33 -0.13 10 6 -0.09 0.12 0.03 -0.04 -0.12 0.00 -0.13 -0.07 0.02 11 1 -0.18 0.23 0.05 0.13 -0.33 -0.04 0.03 -0.26 0.03 12 1 0.03 0.17 -0.01 -0.29 -0.20 0.02 -0.37 -0.13 -0.03 13 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 14 1 -0.08 -0.05 0.06 0.21 0.10 -0.01 0.09 0.08 -0.08 15 6 -0.04 0.00 0.05 0.11 0.04 0.07 -0.08 0.01 0.04 16 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 17 8 0.11 0.03 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 16 0.01 -0.09 -0.03 -0.03 -0.13 0.12 0.00 -0.02 -0.05 19 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 444.2965 471.0192 528.7416 Red. masses -- 3.3931 3.7199 3.2273 Frc consts -- 0.3946 0.4862 0.5316 IR Inten -- 15.6216 3.9387 21.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.04 -0.03 -0.01 0.18 2 6 -0.02 -0.05 -0.01 0.09 0.21 -0.07 -0.06 0.02 0.05 3 6 0.14 -0.01 0.21 0.02 -0.10 0.18 0.03 -0.02 0.05 4 1 0.28 0.06 0.05 -0.20 0.01 0.03 -0.04 -0.03 0.17 5 1 -0.06 -0.05 -0.03 0.33 0.22 -0.01 -0.16 -0.07 -0.12 6 6 0.08 -0.03 0.22 0.05 -0.04 -0.04 0.07 0.04 -0.13 7 6 0.00 0.06 -0.04 -0.08 -0.07 -0.02 0.01 -0.02 -0.01 8 1 -0.23 0.10 -0.49 -0.13 -0.07 -0.09 0.23 -0.08 0.50 9 1 0.09 0.10 0.19 -0.12 -0.03 -0.12 -0.21 0.04 -0.58 10 6 0.01 0.03 -0.04 0.07 -0.02 -0.02 0.11 -0.02 -0.02 11 1 0.06 0.02 0.21 0.19 -0.08 0.46 0.15 -0.06 0.03 12 1 -0.10 0.12 -0.52 -0.04 0.06 -0.49 0.09 -0.04 0.05 13 6 -0.03 0.01 -0.02 -0.02 0.04 -0.13 0.00 0.14 0.04 14 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.04 0.12 0.04 15 6 0.05 -0.03 -0.07 -0.03 0.07 0.08 0.05 -0.09 0.12 16 1 -0.01 -0.04 -0.09 0.01 0.13 -0.06 0.01 -0.08 0.05 17 8 -0.12 -0.02 0.05 -0.05 -0.08 -0.12 -0.06 0.05 0.03 18 16 -0.06 0.02 -0.10 0.03 -0.05 0.07 -0.05 -0.03 -0.14 19 8 -0.02 -0.03 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 559.6582 610.1676 615.6491 Red. masses -- 2.6454 2.2227 1.6046 Frc consts -- 0.4882 0.4876 0.3583 IR Inten -- 8.0552 10.7064 7.7856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.06 0.09 0.03 -0.12 -0.02 -0.02 0.04 2 6 0.07 -0.03 0.10 0.00 -0.02 -0.08 -0.02 -0.03 0.06 3 6 0.16 0.02 0.02 -0.05 -0.02 0.03 -0.01 0.02 -0.10 4 1 -0.26 0.01 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 5 1 0.31 0.05 0.26 -0.21 0.02 -0.06 -0.07 -0.05 0.01 6 6 -0.10 -0.06 0.00 -0.04 -0.02 0.02 -0.03 0.02 -0.10 7 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 8 1 0.00 0.00 0.36 0.14 -0.09 0.46 -0.10 0.05 -0.28 9 1 -0.10 0.37 -0.37 -0.23 0.01 -0.45 0.17 -0.03 0.38 10 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 11 1 -0.18 0.19 0.15 0.06 -0.06 0.38 0.16 -0.08 0.61 12 1 0.08 0.12 -0.05 -0.15 0.06 -0.36 -0.12 0.09 -0.49 13 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.03 0.03 14 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 15 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 16 1 0.17 -0.02 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 17 8 0.00 0.05 -0.08 0.03 0.10 0.13 0.00 0.09 0.03 18 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.01 19 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.1260 699.5732 753.0621 Red. masses -- 2.6706 3.4243 4.6596 Frc consts -- 0.6228 0.9874 1.5569 IR Inten -- 58.3581 41.2236 4.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.01 0.00 -0.05 2 6 0.04 0.03 -0.06 0.06 0.02 -0.02 -0.05 -0.03 0.02 3 6 0.00 -0.02 0.04 0.01 -0.02 0.02 0.12 -0.04 0.34 4 1 -0.12 -0.09 -0.04 -0.31 -0.21 -0.08 0.31 0.19 0.04 5 1 0.03 0.02 -0.07 -0.27 0.01 -0.08 -0.09 0.01 0.06 6 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.11 -0.12 0.07 -0.35 7 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 8 1 -0.19 0.02 -0.32 -0.24 0.01 -0.33 -0.10 0.07 -0.41 9 1 0.10 -0.02 0.31 0.12 0.05 0.37 -0.03 -0.06 -0.06 10 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.03 11 1 -0.18 0.12 -0.46 -0.07 0.04 0.14 -0.02 0.00 0.01 12 1 0.18 -0.06 0.47 0.03 0.01 0.05 0.09 -0.07 0.45 13 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 0.02 -0.03 0.02 14 1 -0.21 0.03 -0.24 0.09 -0.14 0.12 0.06 -0.05 0.11 15 6 0.04 0.06 0.08 0.13 0.16 0.23 -0.06 -0.07 -0.15 16 1 0.02 0.06 0.02 0.25 0.13 0.34 -0.18 -0.05 -0.26 17 8 -0.11 0.20 0.07 0.09 -0.09 0.00 0.08 0.03 0.07 18 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 0.01 0.02 0.03 19 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.5560 841.0766 860.3861 Red. masses -- 2.2769 3.9689 1.9089 Frc consts -- 0.9011 1.6542 0.8326 IR Inten -- 11.0488 5.0027 7.4558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.07 0.15 0.00 -0.18 -0.04 -0.02 -0.06 2 6 -0.11 -0.07 0.02 0.03 -0.16 0.21 -0.08 -0.03 -0.03 3 6 -0.02 0.08 0.00 -0.07 -0.04 0.07 0.02 -0.10 -0.03 4 1 0.48 0.00 0.20 -0.32 0.08 -0.41 0.39 0.10 0.11 5 1 0.50 0.09 0.37 -0.43 -0.12 0.15 0.51 0.02 0.13 6 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 7 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 8 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 9 1 0.04 -0.05 0.02 -0.11 -0.26 -0.03 -0.01 0.15 0.05 10 6 0.13 -0.04 -0.04 0.08 0.03 -0.02 -0.06 0.06 0.03 11 1 0.13 -0.03 0.01 0.23 -0.17 -0.08 0.05 -0.08 -0.02 12 1 0.21 -0.01 -0.08 -0.11 -0.06 0.05 -0.27 -0.02 0.07 13 6 -0.08 -0.08 0.02 -0.07 0.13 0.11 0.01 0.13 0.00 14 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 15 6 -0.06 0.14 0.09 0.04 0.13 0.00 0.09 0.03 0.02 16 1 -0.07 0.07 0.22 0.04 0.11 0.08 0.34 0.06 0.12 17 8 0.00 0.00 0.00 -0.08 -0.02 -0.15 0.03 -0.02 0.03 18 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1455 947.8566 965.4429 Red. masses -- 1.7819 1.5811 1.5883 Frc consts -- 0.9083 0.8370 0.8723 IR Inten -- 7.6409 4.4170 1.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.04 -0.02 0.01 -0.14 -0.02 -0.06 2 6 -0.04 0.03 -0.02 0.05 -0.01 0.04 0.12 0.04 0.05 3 6 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 1 -0.16 0.06 -0.06 0.14 -0.09 0.12 0.64 0.18 0.26 5 1 0.09 0.16 0.21 -0.30 -0.04 -0.06 -0.49 -0.04 -0.16 6 6 0.02 0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 7 6 -0.03 0.01 0.01 0.12 -0.05 -0.05 -0.04 0.03 0.02 8 1 0.12 0.07 -0.04 -0.42 -0.24 0.13 0.17 0.10 -0.06 9 1 -0.03 -0.19 0.01 0.10 0.58 0.03 -0.03 -0.22 -0.01 10 6 0.04 0.13 0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 1 0.42 -0.40 -0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 12 1 -0.54 -0.12 0.13 -0.23 -0.05 0.06 -0.05 0.00 0.00 13 6 0.00 -0.17 -0.02 0.00 -0.05 0.01 0.03 -0.02 0.01 14 1 -0.13 -0.16 -0.07 -0.08 -0.05 -0.02 -0.03 -0.02 0.00 15 6 0.07 -0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 16 1 0.12 -0.03 -0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 17 8 -0.02 0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 16 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.0440 1030.3791 1042.0592 Red. masses -- 3.5725 1.3595 1.3576 Frc consts -- 2.2202 0.8504 0.8686 IR Inten -- 106.9075 34.9819 110.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 3 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 4 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 5 1 0.13 0.28 0.45 0.00 0.00 -0.01 0.00 -0.01 -0.04 6 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 7 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 8 1 -0.14 -0.06 -0.06 -0.23 0.08 -0.60 -0.07 0.03 -0.19 9 1 -0.01 0.10 -0.05 -0.23 0.09 -0.61 -0.07 0.03 -0.19 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.05 -0.02 0.15 11 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.16 0.09 -0.63 12 1 0.18 0.06 -0.16 0.05 -0.03 0.20 -0.20 0.10 -0.61 13 6 0.29 -0.10 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 14 1 0.52 0.06 -0.02 -0.02 0.00 0.00 -0.05 -0.03 0.11 15 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 17 8 -0.19 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1069.9534 1076.6838 1086.7472 Red. masses -- 1.7401 4.5106 1.5768 Frc consts -- 1.1737 3.0808 1.0972 IR Inten -- 34.4308 184.9711 48.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.09 -0.03 -0.03 0.02 0.02 0.03 -0.02 2 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 3 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 4 1 0.05 -0.33 0.01 0.09 -0.20 0.12 -0.07 0.27 -0.13 5 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.16 0.19 6 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 7 6 0.00 0.00 -0.02 -0.04 0.01 0.03 0.02 -0.01 -0.02 8 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.06 -0.06 0.08 9 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 10 6 0.00 0.03 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 1 0.07 -0.05 0.09 0.06 -0.06 -0.03 -0.05 0.05 0.00 12 1 -0.05 -0.03 0.10 -0.14 -0.02 0.01 0.09 0.02 -0.02 13 6 -0.03 0.05 0.13 0.00 0.04 0.06 -0.01 -0.01 -0.07 14 1 -0.24 -0.18 0.70 -0.16 -0.02 0.05 0.00 0.05 -0.26 15 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.06 -0.02 16 1 -0.04 -0.21 0.37 -0.22 0.20 -0.64 0.25 -0.20 0.76 17 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 16 0.01 0.00 0.00 0.18 0.02 -0.05 0.06 -0.01 -0.02 19 8 -0.01 0.00 0.00 -0.36 -0.03 0.11 -0.11 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.7325 1146.8764 1191.9799 Red. masses -- 1.7592 1.1674 1.2281 Frc consts -- 1.2903 0.9047 1.0280 IR Inten -- 89.5124 2.0917 3.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.03 -0.02 -0.02 4 1 -0.11 -0.08 0.05 -0.01 0.62 -0.18 -0.03 0.12 -0.04 5 1 0.20 -0.28 -0.32 0.25 -0.30 -0.38 -0.01 -0.05 -0.08 6 6 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.01 7 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 8 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.05 0.03 -0.02 9 1 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.01 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.08 -0.08 -0.04 12 1 -0.07 -0.02 0.04 -0.02 -0.01 0.01 -0.01 0.00 0.01 13 6 0.07 -0.03 0.04 0.07 -0.01 -0.02 -0.09 -0.04 -0.05 14 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.37 15 6 -0.11 0.10 -0.12 0.06 0.02 0.01 0.00 0.01 0.01 16 1 0.72 0.24 0.23 -0.27 -0.13 0.13 -0.21 -0.09 0.10 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.4514 1230.7869 1262.7288 Red. masses -- 1.9524 2.0909 1.8245 Frc consts -- 1.6521 1.8662 1.7140 IR Inten -- 20.4933 8.3361 42.7122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.01 -0.07 2 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 -0.01 4 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.23 5 1 -0.08 0.03 0.06 0.22 -0.28 -0.50 0.00 0.02 -0.01 6 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 0.00 7 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 8 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.11 -0.08 9 1 0.01 0.12 0.01 0.00 0.00 0.00 0.04 0.29 0.04 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 12 1 0.30 0.06 -0.06 0.20 0.05 -0.07 -0.06 -0.02 0.01 13 6 -0.08 -0.08 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 14 1 -0.01 -0.22 0.56 0.20 0.22 -0.59 0.06 0.06 -0.02 15 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 16 1 0.42 0.23 -0.35 0.01 -0.05 0.07 0.41 0.27 -0.42 17 8 0.00 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 18 16 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.6267 1313.4902 1330.6924 Red. masses -- 2.1583 2.4674 1.2048 Frc consts -- 2.1877 2.5081 1.2569 IR Inten -- 13.5070 7.7519 18.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 -0.07 0.03 0.15 -0.04 0.01 0.09 0.01 0.00 -0.01 3 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.06 -0.01 0.02 4 1 0.07 -0.62 0.15 0.01 -0.15 0.01 0.00 -0.04 0.02 5 1 0.19 -0.29 -0.33 0.16 -0.27 -0.33 -0.01 0.02 0.02 6 6 -0.04 -0.08 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 7 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 8 1 0.10 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 9 1 0.02 0.30 0.04 -0.01 -0.25 -0.02 0.00 0.57 0.07 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 1 0.17 -0.21 -0.10 -0.38 0.47 0.18 -0.24 0.33 0.12 12 1 0.17 0.06 -0.03 -0.34 -0.12 0.08 -0.39 -0.16 0.09 13 6 0.05 0.01 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 14 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.06 0.03 -0.03 15 6 0.03 -0.10 0.02 -0.10 -0.04 0.10 0.05 0.02 -0.04 16 1 0.16 0.00 -0.05 -0.11 -0.03 0.02 -0.07 -0.05 0.06 17 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2125 1734.5433 1790.7056 Red. masses -- 1.4386 8.5851 9.7814 Frc consts -- 1.5453 15.2182 18.4798 IR Inten -- 48.4052 12.5795 9.0518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.56 0.11 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.17 -0.52 -0.20 0.00 0.01 0.00 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.52 -0.08 4 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 5 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 6 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.01 0.07 7 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 8 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.07 9 1 -0.02 0.36 0.05 0.00 0.01 0.00 -0.26 0.01 0.10 10 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.07 11 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.09 0.09 -0.01 12 1 0.50 0.21 -0.11 0.00 0.00 0.00 0.00 -0.13 -0.02 13 6 0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.01 14 1 -0.15 -0.06 0.04 -0.07 -0.09 0.20 -0.02 -0.03 0.00 15 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 16 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.04 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.1851 2706.1664 2719.7989 Red. masses -- 9.9180 1.0677 1.0705 Frc consts -- 19.0212 4.6069 4.6658 IR Inten -- 0.8284 56.2833 41.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.10 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.05 -0.03 -0.10 5 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 6 6 0.59 -0.20 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.10 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 8 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 9 1 -0.09 0.01 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 10 6 -0.47 0.13 0.16 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.20 -0.19 0.03 -0.05 -0.04 0.01 -0.03 -0.02 0.00 12 1 -0.09 0.25 0.07 0.03 -0.09 -0.02 0.01 -0.02 -0.01 13 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 14 1 0.09 0.02 -0.02 -0.26 0.92 0.26 0.01 -0.05 -0.01 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 16 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.86 0.29 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.5409 2728.8217 2756.4147 Red. masses -- 1.0943 1.0934 1.0729 Frc consts -- 4.7824 4.7969 4.8031 IR Inten -- 85.2539 71.3127 107.0992 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 0.03 -0.02 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.23 0.79 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.33 -0.22 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 8 1 -0.03 0.10 0.02 0.16 -0.59 -0.14 0.00 -0.01 0.00 9 1 -0.13 -0.01 0.05 0.65 0.04 -0.24 -0.02 0.00 0.01 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.55 0.43 -0.09 0.11 0.08 -0.02 0.00 0.00 0.00 12 1 -0.22 0.61 0.16 -0.05 0.13 0.03 0.00 0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.10 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 16 1 -0.03 0.09 0.03 0.08 -0.25 -0.08 -0.03 0.09 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3160 2781.0459 2789.5947 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8984 4.8092 4.8366 IR Inten -- 154.1920 175.9773 145.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.16 -0.10 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 5 1 0.08 0.75 -0.50 0.01 0.06 -0.04 -0.01 -0.06 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.00 8 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.20 0.59 0.16 9 1 0.03 0.00 -0.01 0.29 0.00 -0.11 0.56 0.00 -0.22 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 1 0.06 0.06 -0.01 -0.45 -0.40 0.06 0.24 0.21 -0.03 12 1 0.02 -0.08 -0.02 -0.17 0.60 0.15 0.09 -0.30 -0.08 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.210481841.549802085.27534 X 0.99937 0.01015 -0.03396 Y -0.00989 0.99992 0.00781 Z 0.03403 -0.00747 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07959 0.04703 0.04154 Rotational constants (GHZ): 1.65845 0.98001 0.86547 Zero-point vibrational energy 353075.9 (Joules/Mol) 84.38715 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.74 164.54 249.48 311.65 416.26 (Kelvin) 432.00 501.42 521.07 567.96 639.24 677.69 760.74 805.22 877.89 885.78 905.17 1006.53 1083.49 1179.16 1210.12 1237.90 1338.27 1363.75 1389.06 1477.69 1482.48 1499.29 1539.42 1549.11 1563.58 1605.29 1650.10 1714.99 1724.30 1770.83 1816.78 1887.14 1889.82 1914.57 1942.65 2495.62 2576.42 2595.82 3893.57 3913.18 3918.56 3926.16 3965.86 3990.18 4001.30 4013.60 Zero-point correction= 0.134479 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099683 Sum of electronic and zero-point Energies= 0.100405 Sum of electronic and thermal Energies= 0.110002 Sum of electronic and thermal Enthalpies= 0.110946 Sum of electronic and thermal Free Energies= 0.065608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.984 95.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.815 Vibrational 88.632 32.022 24.343 Vibration 1 0.597 1.973 4.425 Vibration 2 0.607 1.938 3.194 Vibration 3 0.627 1.875 2.398 Vibration 4 0.645 1.816 1.987 Vibration 5 0.686 1.694 1.478 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.578 1.173 Vibration 8 0.736 1.550 1.113 Vibration 9 0.762 1.481 0.982 Vibration 10 0.804 1.373 0.813 Vibration 11 0.828 1.314 0.735 Vibration 12 0.884 1.186 0.590 Vibration 13 0.915 1.119 0.525 Vibration 14 0.969 1.010 0.432 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.140997D-45 -45.850789 -105.575344 Total V=0 0.101240D+17 16.005351 36.853683 Vib (Bot) 0.225071D-59 -59.647680 -137.343858 Vib (Bot) 1 0.338590D+01 0.529675 1.219621 Vib (Bot) 2 0.178922D+01 0.252665 0.581782 Vib (Bot) 3 0.116090D+01 0.064795 0.149196 Vib (Bot) 4 0.914469D+00 -0.038831 -0.089412 Vib (Bot) 5 0.661228D+00 -0.179648 -0.413656 Vib (Bot) 6 0.633299D+00 -0.198391 -0.456813 Vib (Bot) 7 0.529920D+00 -0.275790 -0.635030 Vib (Bot) 8 0.505376D+00 -0.296385 -0.682453 Vib (Bot) 9 0.453239D+00 -0.343672 -0.791335 Vib (Bot) 10 0.387756D+00 -0.411442 -0.947380 Vib (Bot) 11 0.357797D+00 -0.446363 -1.027789 Vib (Bot) 12 0.302825D+00 -0.518808 -1.194599 Vib (Bot) 13 0.277802D+00 -0.556265 -1.280846 Vib (Bot) 14 0.242157D+00 -0.615903 -1.418170 Vib (Bot) 15 0.238629D+00 -0.622277 -1.432845 Vib (V=0) 0.161607D+03 2.208461 5.085169 Vib (V=0) 1 0.392262D+01 0.593577 1.366761 Vib (V=0) 2 0.235777D+01 0.372502 0.857718 Vib (V=0) 3 0.176400D+01 0.246498 0.567583 Vib (V=0) 4 0.154223D+01 0.188150 0.433232 Vib (V=0) 5 0.132899D+01 0.123521 0.284419 Vib (V=0) 6 0.130689D+01 0.116238 0.267648 Vib (V=0) 7 0.122857D+01 0.089400 0.205851 Vib (V=0) 8 0.121092D+01 0.083115 0.191379 Vib (V=0) 9 0.117485D+01 0.069983 0.161143 Vib (V=0) 10 0.113274D+01 0.054129 0.124636 Vib (V=0) 11 0.111483D+01 0.047210 0.108704 Vib (V=0) 12 0.108455D+01 0.035251 0.081169 Vib (V=0) 13 0.107199D+01 0.030191 0.069518 Vib (V=0) 14 0.105555D+01 0.023480 0.054065 Vib (V=0) 15 0.105403D+01 0.022851 0.052616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731773D+06 5.864376 13.503225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004376 0.000004381 -0.000029520 2 6 -0.000027685 0.000024244 -0.000042108 3 6 0.000028402 0.000005323 -0.000029624 4 1 0.000000617 0.000000612 -0.000002675 5 1 -0.000004144 0.000005109 -0.000006635 6 6 0.000122559 -0.000035997 -0.000030063 7 6 0.000016498 -0.000009161 -0.000041929 8 1 0.000003615 -0.000001627 -0.000006677 9 1 -0.000006433 -0.000003269 -0.000000147 10 6 -0.000065829 -0.000021365 0.000148180 11 1 -0.000021862 -0.000018522 0.000018259 12 1 -0.000007440 0.000004471 0.000017862 13 6 -0.000001415 0.000036065 -0.000051968 14 1 -0.000003390 0.000006229 -0.000004613 15 6 0.000000116 0.000018321 -0.000030975 16 1 0.000002619 -0.000000231 -0.000003687 17 8 0.000016757 0.000102281 -0.000049338 18 16 -0.000240799 -0.000028192 0.000090165 19 8 0.000183440 -0.000088673 0.000055494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240799 RMS 0.000056763 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 --- 0.00058 0.00425 0.00625 0.00856 0.01133 Eigenvalues --- 0.01179 0.01320 0.01414 0.02020 0.03051 Eigenvalues --- 0.03909 0.04570 0.04699 0.04900 0.05162 Eigenvalues --- 0.05918 0.06491 0.07113 0.08298 0.09081 Eigenvalues --- 0.09626 0.10277 0.10913 0.11875 0.13745 Eigenvalues --- 0.14614 0.17015 0.18339 0.19639 0.21538 Eigenvalues --- 0.25977 0.27674 0.31875 0.32328 0.35469 Eigenvalues --- 0.39003 0.44099 0.48968 0.56076 0.58227 Eigenvalues --- 0.59609 0.62072 0.62360 0.70179 0.73056 Eigenvalues --- 0.77123 0.78350 0.95598 1.42463 1.50402 Eigenvalues --- 1.52387 Angle between quadratic step and forces= 70.40 degrees. Linear search not attempted -- first point. TrRot= 0.002340 -0.000571 0.001853 -0.571028 0.001378 0.571013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.14712 0.00000 0.00000 0.00749 0.00982 -1.13730 Y1 -0.27169 0.00000 0.00000 -0.00967 -0.01022 -0.28191 Z1 0.00000 -0.00003 0.00000 -0.00508 -0.00211 -0.00211 X2 -0.37883 -0.00003 0.00000 -0.00479 -0.00365 -0.38248 Y2 -2.48461 0.00002 0.00000 -0.00624 -0.00606 -2.49067 Z2 -0.97721 -0.00004 0.00000 -0.02268 -0.02224 -0.99945 X3 1.84160 0.00003 0.00000 -0.00089 -0.00161 1.83999 Y3 2.14919 0.00001 0.00000 0.00251 0.00390 2.15309 Z3 -2.65705 -0.00003 0.00000 -0.00991 -0.00859 -2.66564 X4 -2.02986 0.00000 0.00000 0.01466 0.01912 -2.01074 Y4 -0.03207 0.00000 0.00000 -0.01870 -0.02060 -0.05268 Z4 1.83251 0.00000 0.00000 -0.00044 0.00371 1.83622 X5 -0.52511 0.00000 0.00000 -0.00965 -0.00750 -0.53261 Y5 -4.30497 0.00001 0.00000 -0.01191 -0.01240 -4.31737 Z5 -0.06627 -0.00001 0.00000 -0.03491 -0.03565 -0.10192 X6 2.76217 0.00012 0.00000 0.00373 0.00183 2.76400 Y6 -0.30945 -0.00004 0.00000 -0.00129 0.00081 -0.30864 Z6 -3.65009 -0.00003 0.00000 0.00365 0.00207 -3.64802 X7 3.17187 0.00002 0.00000 -0.01071 -0.01143 3.16044 Y7 4.29471 -0.00001 0.00000 0.00863 0.01002 4.30473 Z7 -2.65506 -0.00004 0.00000 -0.03988 -0.03849 -2.69355 X8 2.46952 0.00000 0.00000 -0.01264 -0.01248 2.45703 Y8 6.06091 0.00000 0.00000 0.01240 0.01325 6.07416 Z8 -1.91262 -0.00001 0.00000 -0.05085 -0.04733 -1.95995 X9 5.07342 -0.00001 0.00000 -0.01725 -0.01883 5.05458 Y9 4.44077 0.00000 0.00000 0.01029 0.01221 4.45298 Z9 -3.38576 0.00000 0.00000 -0.05656 -0.05725 -3.44301 X10 5.09088 -0.00007 0.00000 0.01735 0.01453 5.10541 Y10 -0.77244 -0.00002 0.00000 -0.01550 -0.01284 -0.78528 Z10 -4.49189 0.00015 0.00000 0.05005 0.04540 -4.44650 X11 6.57880 -0.00002 0.00000 0.02623 0.02341 6.60221 Y11 0.62845 -0.00002 0.00000 -0.02428 -0.02164 0.60681 Z11 -4.53048 0.00002 0.00000 0.07890 0.07355 -4.45693 X12 5.68748 -0.00001 0.00000 0.02084 0.01717 5.70465 Y12 -2.59063 0.00000 0.00000 -0.01938 -0.01620 -2.60683 Z12 -5.20944 0.00002 0.00000 0.06302 0.05632 -5.15312 X13 0.69888 0.00000 0.00000 -0.00625 -0.00815 0.69073 Y13 -2.33492 0.00004 0.00000 0.00869 0.01082 -2.32410 Z13 -3.61037 -0.00005 0.00000 -0.02269 -0.02337 -3.63374 X14 1.27271 0.00000 0.00000 -0.01371 -0.01662 1.25609 Y14 -4.17237 0.00001 0.00000 0.01338 0.01612 -4.15626 Z14 -4.43451 0.00000 0.00000 -0.03798 -0.04067 -4.47518 X15 -0.81626 0.00000 0.00000 0.00574 0.00621 -0.81005 Y15 1.99649 0.00002 0.00000 -0.00029 0.00037 1.99686 Z15 -1.64726 -0.00003 0.00000 0.00701 0.01129 -1.63597 X16 -1.47794 0.00000 0.00000 0.01397 0.01551 -1.46243 Y16 3.76683 0.00000 0.00000 -0.00401 -0.00401 3.76282 Z16 -0.76064 0.00000 0.00000 0.02029 0.02664 -0.73400 X17 -1.25033 0.00002 0.00000 -0.00001 -0.00388 -1.25420 Y17 -1.46132 0.00010 0.00000 0.03208 0.03550 -1.42582 Z17 -5.31660 -0.00005 0.00000 -0.01768 -0.01544 -5.33204 X18 -2.73526 -0.00024 0.00000 -0.01556 -0.01845 -2.75371 Y18 1.27713 -0.00003 0.00000 0.01241 0.01526 1.29239 Z18 -4.55114 0.00009 0.00000 0.01770 0.02371 -4.52743 X19 -5.31450 0.00018 0.00000 -0.00311 -0.00500 -5.31950 Y19 0.82728 -0.00009 0.00000 -0.01651 -0.01428 0.81300 Z19 -3.70322 0.00006 0.00000 0.03983 0.04845 -3.65476 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:44:11 2016.