Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6764. 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\Exo Cycloaddtion Opt+Freq AM1.c hk 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; ----------------------------- Exo Cycloaddtion Opt+Freq AM1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3679 -1.35607 0.13683 C -1.3727 1.35449 0.1318 H -1.20587 -2.44152 0.03445 H -1.21438 2.44006 0.02523 C -2.30503 -0.7022 -0.66222 H -2.91063 -1.26112 -1.39003 C -2.30733 0.69439 -0.66501 H -2.9146 1.24838 -1.39517 C -0.96444 -0.75855 1.44046 H -1.68925 -1.12939 2.21836 H 0.048 -1.13979 1.74561 C -0.96822 0.76342 1.438 H 0.0418 1.1509 1.74325 H -1.69601 1.13311 2.21364 O 2.07842 0.00129 0.27248 C 0.29182 0.70453 -1.10073 H -0.066 1.34601 -1.90961 C 0.29283 -0.70555 -1.10007 H -0.06439 -1.34825 -1.90826 C 1.42409 1.14039 -0.23883 C 1.42596 -1.13913 -0.23816 O 1.88257 2.21999 0.0988 O 1.88611 -2.21786 0.09998 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 -1.367900 -1.356068 0.136828 2 6 0 -1.372696 1.354492 0.131804 3 1 0 -1.205870 -2.441519 0.034447 4 1 0 -1.214378 2.440065 0.025231 5 6 0 -2.305031 -0.702202 -0.662218 6 1 0 -2.910633 -1.261117 -1.390032 7 6 0 -2.307328 0.694392 -0.665010 8 1 0 -2.914603 1.248385 -1.395175 9 6 0 -0.964440 -0.758549 1.440463 10 1 0 -1.689248 -1.129385 2.218360 11 1 0 0.048002 -1.139792 1.745609 12 6 0 -0.968221 0.763418 1.437996 13 1 0 0.041805 1.150899 1.743252 14 1 0 -1.696010 1.133105 2.213640 15 8 0 2.078420 0.001287 0.272477 16 6 0 0.291819 0.704526 -1.100731 17 1 0 -0.066005 1.346009 -1.909607 18 6 0 0.292825 -0.705546 -1.100071 19 1 0 -0.064390 -1.348250 -1.908256 20 6 0 1.424093 1.140386 -0.238829 21 6 0 1.425962 -1.139133 -0.238162 22 8 0 1.882574 2.219989 0.098804 23 8 0 1.886109 -2.217863 0.099983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710569 0.000000 3 H 1.102243 3.800922 0.000000 4 H 3.800875 1.102220 4.881600 0.000000 5 C 1.394357 2.393681 2.172262 3.396461 0.000000 6 H 2.172635 3.394503 2.515692 4.310336 1.099479 7 C 2.393712 1.394339 3.396525 2.172175 1.396598 8 H 3.394480 2.172648 4.310333 2.515635 2.171080 9 C 1.489722 2.518770 2.206254 3.506633 2.494319 10 H 2.118354 3.259381 2.593226 4.216193 2.976475 11 H 2.154003 3.293054 2.488928 4.167575 3.394979 12 C 2.518928 1.489666 3.506857 2.206273 2.888944 13 H 3.294351 2.153840 4.169193 2.488281 3.837696 14 H 3.258341 2.118393 4.215098 2.594079 3.465518 15 O 3.706472 3.709603 4.100064 4.105032 4.536871 16 C 2.921005 2.170762 3.664601 2.559006 2.985767 17 H 3.630984 2.423813 4.407267 2.501863 3.280912 18 C 2.170508 2.921512 2.558675 3.665083 2.634498 19 H 2.425195 3.630196 2.504458 4.405925 2.643948 20 C 3.764123 2.829353 4.452126 2.953036 4.180999 21 C 2.827250 3.766634 2.949079 4.455494 3.780350 22 O 4.832723 3.368524 5.592163 3.105633 5.162789 23 O 3.366396 4.835551 3.100750 5.595972 4.521486 6 7 8 9 10 6 H 0.000000 7 C 2.171094 0.000000 8 H 2.509510 1.099469 0.000000 9 C 3.471591 2.889187 3.983937 0.000000 10 H 3.811775 3.467276 4.495877 1.126051 0.000000 11 H 4.312828 3.837042 4.934059 1.124055 1.800455 12 C 3.983647 2.494114 3.471376 1.521973 2.170610 13 H 4.934793 3.395077 4.312722 2.179495 2.902062 14 H 4.493780 2.975366 3.810748 2.170565 2.262505 15 O 5.408165 4.538068 5.409861 3.346720 4.388644 16 C 3.768706 2.635435 3.265520 3.190053 4.278343 17 H 3.893452 2.645214 2.896322 4.057008 5.079626 18 C 3.264181 2.984946 3.767297 2.835107 3.888474 19 H 2.894348 3.278539 3.889663 3.517350 4.440385 20 C 5.087468 3.782068 4.491445 3.482967 4.569740 21 C 4.488624 4.181084 5.087182 2.945615 3.967257 22 O 6.108156 4.523951 5.117509 4.333269 5.335610 23 O 5.113144 5.162496 6.107144 3.471615 4.295984 11 12 13 14 15 11 H 0.000000 12 C 2.179345 0.000000 13 H 2.290701 1.124044 0.000000 14 H 2.902877 1.126042 1.800439 0.000000 15 O 2.755862 3.349821 2.762714 4.392659 0.000000 16 C 3.400384 2.834837 2.889636 3.888470 2.360549 17 H 4.421856 3.515658 3.659655 4.438853 3.341905 18 C 2.889014 3.192158 3.404980 4.279811 2.360477 19 H 3.661531 4.058750 4.426119 5.080289 3.341928 20 C 3.321269 2.945677 2.416501 3.968589 1.409654 21 C 2.415392 3.487308 3.329586 4.573960 1.409615 22 O 4.167223 3.470168 2.689906 4.296523 2.234089 23 O 2.692389 4.338838 4.177362 5.341172 2.234137 16 17 18 19 20 16 C 0.000000 17 H 1.092620 0.000000 18 C 1.410073 2.234499 0.000000 19 H 2.234474 2.694259 1.092627 0.000000 20 C 1.488252 2.248149 2.330015 3.346024 0.000000 21 C 2.330104 3.345986 1.488248 2.248130 2.279520 22 O 2.503201 2.931641 3.538836 4.533353 1.220551 23 O 3.538904 4.533253 2.503155 2.931501 3.406772 21 22 23 21 C 0.000000 22 O 3.406720 0.000000 23 O 1.220548 4.437854 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 -1.367900 -1.356068 0.136828 2 6 0 -1.372696 1.354492 0.131804 3 1 0 -1.205870 -2.441519 0.034447 4 1 0 -1.214378 2.440065 0.025231 5 6 0 -2.305031 -0.702202 -0.662218 6 1 0 -2.910633 -1.261117 -1.390032 7 6 0 -2.307328 0.694392 -0.665010 8 1 0 -2.914603 1.248385 -1.395175 9 6 0 -0.964440 -0.758549 1.440463 10 1 0 -1.689248 -1.129385 2.218360 11 1 0 0.048002 -1.139792 1.745609 12 6 0 -0.968221 0.763418 1.437996 13 1 0 0.041805 1.150899 1.743252 14 1 0 -1.696010 1.133105 2.213640 15 8 0 2.078420 0.001287 0.272477 16 6 0 0.291819 0.704526 -1.100731 17 1 0 -0.066005 1.346009 -1.909607 18 6 0 0.292825 -0.705546 -1.100071 19 1 0 -0.064390 -1.348250 -1.908256 20 6 0 1.424093 1.140386 -0.238829 21 6 0 1.425962 -1.139133 -0.238162 22 8 0 1.882574 2.219989 0.098804 23 8 0 1.886109 -2.217863 0.099983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198922 0.8810610 0.6756013 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 470.5727505983 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) = -0.504181370690E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.82D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 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 -- -1.55557 -1.45673 -1.44458 -1.36915 -1.23242 Alpha occ. eigenvalues -- -1.19019 -1.18107 -0.97163 -0.89236 -0.86945 Alpha occ. eigenvalues -- -0.83228 -0.81030 -0.67971 -0.66426 -0.65437 Alpha occ. eigenvalues -- -0.64678 -0.63207 -0.59058 -0.58326 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54281 -0.52980 -0.52325 Alpha occ. eigenvalues -- -0.48023 -0.46966 -0.45534 -0.45528 -0.44548 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02011 0.03384 0.05257 0.06305 Alpha virt. eigenvalues -- 0.06698 0.09314 0.10604 0.11566 0.11892 Alpha virt. eigenvalues -- 0.12345 0.12757 0.13248 0.13831 0.14311 Alpha virt. eigenvalues -- 0.14672 0.14742 0.15449 0.15537 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16389 0.17569 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080693 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861811 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861878 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148761 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859966 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 4.148991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859963 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892606 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151501 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 0.892596 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896975 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264424 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205387 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829367 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205158 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 0.829385 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677320 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677349 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263296 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263309 Mulliken charges: 1 1 C -0.080805 2 C -0.080693 3 H 0.138189 4 H 0.138122 5 C -0.148761 6 H 0.140034 7 C -0.148991 8 H 0.140037 9 C -0.151530 10 H 0.103071 11 H 0.107394 12 C -0.151501 13 H 0.107404 14 H 0.103025 15 O -0.264424 16 C -0.205387 17 H 0.170633 18 C -0.205158 19 H 0.170615 20 C 0.322680 21 C 0.322651 22 O -0.263296 23 O -0.263309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057384 2 C 0.057429 5 C -0.008727 7 C -0.008954 9 C 0.058935 12 C 0.058927 15 O -0.264424 16 C -0.034754 18 C -0.034543 20 C 0.322680 21 C 0.322651 22 O -0.263296 23 O -0.263309 APT charges: 1 1 C -0.119835 2 C -0.119151 3 H 0.098480 4 H 0.098375 5 C -0.156770 6 H 0.140592 7 C -0.157480 8 H 0.140604 9 C -0.063411 10 H 0.058389 11 H 0.057019 12 C -0.063293 13 H 0.057046 14 H 0.058330 15 O -0.819369 16 C -0.136184 17 H 0.094473 18 C -0.135420 19 H 0.094438 20 C 1.154577 21 C 1.154495 22 O -0.717945 23 O -0.717979 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021355 2 C -0.020776 5 C -0.016178 7 C -0.016876 9 C 0.051997 12 C 0.052083 15 O -0.819369 16 C -0.041711 18 C -0.040982 20 C 1.154577 21 C 1.154495 22 O -0.717945 23 O -0.717979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2643 Y= -0.0043 Z= -1.7836 Tot= 5.5583 N-N= 4.705727505983D+02 E-N=-8.432956992887D+02 KE=-4.715086482402D+01 Exact polarizability: 112.743 -0.012 122.718 7.071 -0.028 70.304 Approx polarizability: 87.566 -0.019 117.857 8.107 -0.043 51.709 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 --- -811.2214 -4.3911 -3.3190 -2.6463 -0.0047 0.1255 Low frequencies --- 0.5246 60.3703 123.8617 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3536767 16.6066876 8.9868664 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 -- -811.2214 60.3650 123.8615 Red. masses -- 7.0484 4.4817 7.1743 Frc consts -- 2.7329 0.0096 0.0648 IR Inten -- 97.1592 0.5558 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 2 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 3 1 0.03 0.02 -0.05 0.16 0.04 0.21 -0.30 0.04 0.05 4 1 0.04 -0.02 -0.05 -0.16 0.04 -0.21 0.30 0.04 -0.05 5 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 6 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 7 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 8 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.01 -0.06 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.01 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 18 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 19 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2835 167.5656 219.0678 Red. masses -- 8.3607 14.4244 4.4019 Frc consts -- 0.0956 0.2386 0.1245 IR Inten -- 4.1437 0.3757 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 3 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.16 0.10 -0.16 4 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 5 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.06 6 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 7 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.06 8 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 10 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.19 -0.11 11 1 0.24 -0.01 -0.05 0.09 0.00 0.01 0.22 0.20 -0.16 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 13 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 14 1 0.26 0.00 -0.02 0.10 0.00 0.00 -0.24 -0.19 0.11 15 8 -0.14 0.00 0.01 -0.52 0.00 0.59 0.00 -0.04 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.08 -0.01 -0.09 0.00 17 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 18 6 0.03 0.00 -0.20 0.01 0.00 -0.08 0.01 -0.09 0.00 19 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 21 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.06 0.03 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.6436 257.6854 359.4376 Red. masses -- 3.8303 1.9176 2.9971 Frc consts -- 0.1243 0.0750 0.2281 IR Inten -- 3.3659 0.1327 2.7807 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 2 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 3 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 4 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 5 6 0.22 0.00 -0.08 -0.07 0.02 0.06 -0.08 0.00 0.12 6 1 0.39 0.00 -0.22 -0.16 0.03 0.13 -0.20 -0.01 0.24 7 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 8 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 9 6 -0.12 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.22 -0.02 0.06 0.41 -0.20 0.14 -0.33 -0.01 -0.12 11 1 -0.15 0.01 0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.03 -0.14 0.00 0.05 13 1 -0.16 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 14 1 -0.23 0.01 0.05 -0.40 -0.21 -0.14 -0.33 0.01 -0.12 15 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 18 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 19 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.05 21 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.05 22 8 -0.06 0.02 -0.07 0.03 0.02 -0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 -0.03 0.02 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6445 446.6506 500.6390 Red. masses -- 11.0870 7.0387 2.1240 Frc consts -- 0.9968 0.8273 0.3137 IR Inten -- 19.6258 0.0314 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 3 1 0.11 0.03 -0.10 -0.01 0.01 0.05 0.10 0.03 -0.08 4 1 0.11 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 5 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 6 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 7 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 8 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 9 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 10 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 11 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 12 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 15 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 16 6 0.16 -0.02 0.11 -0.21 0.02 0.29 0.00 0.01 0.04 17 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 18 6 0.16 0.02 0.11 0.21 0.02 -0.29 0.00 0.01 -0.04 19 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 20 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 21 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.8552 581.8852 601.6305 Red. masses -- 6.2340 5.5734 5.5638 Frc consts -- 1.1308 1.1118 1.1865 IR Inten -- 17.3896 0.4673 1.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.10 0.07 0.12 -0.04 0.31 0.04 2 6 -0.01 0.00 -0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 3 1 0.01 0.01 -0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 4 1 -0.01 0.01 0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 5 6 0.05 0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 6 1 0.15 0.00 -0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 7 6 -0.05 0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 8 1 -0.15 0.00 0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 9 6 0.02 -0.05 0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 0.05 -0.05 0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 11 1 0.03 -0.02 0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 12 6 -0.02 -0.05 -0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 -0.03 -0.02 -0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 14 1 -0.05 -0.05 -0.07 0.00 -0.14 -0.19 0.22 0.13 0.24 15 8 0.00 -0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 16 6 0.19 0.14 0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 1 0.35 0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 18 6 -0.19 0.14 -0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 19 1 -0.35 0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 20 6 0.23 -0.13 0.06 -0.08 0.01 0.03 0.09 0.00 -0.09 21 6 -0.23 -0.13 -0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 22 8 -0.18 0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 8 0.18 0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2573 697.9554 734.3119 Red. masses -- 6.7779 12.1708 6.0480 Frc consts -- 1.8155 3.4932 1.9214 IR Inten -- 9.2818 0.8323 4.8415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.02 -0.01 0.01 0.00 0.04 0.00 -0.02 2 6 -0.02 0.13 0.02 -0.01 -0.01 0.00 -0.04 0.00 0.02 3 1 -0.23 -0.17 0.13 -0.01 0.01 0.00 -0.12 -0.04 0.10 4 1 -0.23 0.17 0.13 -0.01 -0.01 0.00 0.12 -0.04 -0.10 5 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 6 1 -0.06 0.06 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 7 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 8 1 -0.07 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 9 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 0.05 -0.02 0.04 0.01 -0.01 0.01 -0.04 0.00 -0.04 11 1 0.02 0.09 -0.14 0.01 0.00 0.00 -0.01 -0.01 -0.01 12 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.02 -0.09 -0.14 0.01 0.00 0.00 0.01 -0.01 0.01 14 1 0.05 0.02 0.04 0.01 0.01 0.01 0.04 0.00 0.04 15 8 -0.12 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 16 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 1 -0.29 -0.07 0.12 -0.02 -0.25 -0.13 0.42 -0.22 -0.16 18 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 19 1 -0.29 0.07 0.12 -0.02 0.25 -0.13 -0.42 -0.22 0.16 20 6 0.27 0.02 -0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 21 6 0.27 -0.02 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 22 8 -0.05 0.04 0.08 0.12 0.38 0.07 0.09 0.11 -0.02 23 8 -0.05 -0.04 0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.6687 802.4274 819.5538 Red. masses -- 5.8275 1.1459 1.2141 Frc consts -- 2.0445 0.4347 0.4804 IR Inten -- 7.5777 72.1896 0.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 4 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 5 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 6 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 7 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 8 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.14 0.27 -0.31 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.31 0.26 0.24 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 18 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 19 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6746 891.8113 971.1426 Red. masses -- 1.5092 1.1530 1.4852 Frc consts -- 0.6850 0.5403 0.8253 IR Inten -- 1.3055 13.5648 1.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 2 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 3 1 -0.51 -0.19 0.28 -0.24 -0.06 0.09 0.17 -0.01 -0.15 4 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 5 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 6 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 7 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 8 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 9 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 10 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.19 11 1 -0.03 0.03 0.11 -0.03 -0.08 0.07 -0.02 0.02 0.05 12 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 13 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 14 1 0.13 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 17 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 18 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 19 1 0.02 0.07 -0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 21 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.6841 984.7877 996.8612 Red. masses -- 1.3213 1.4588 2.0571 Frc consts -- 0.7426 0.8335 1.2044 IR Inten -- 0.0555 2.7309 0.1054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.00 3 1 0.37 0.06 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 4 1 0.37 -0.06 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 5 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 6 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 7 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 8 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 11 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.01 -0.11 0.18 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.07 -0.03 -0.01 -0.04 0.08 -0.14 0.13 15 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 18 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 19 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0779 1064.0462 1068.9285 Red. masses -- 1.6395 2.0733 2.1208 Frc consts -- 1.0835 1.3830 1.4278 IR Inten -- 0.0517 1.9161 19.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 -0.01 0.07 0.07 -0.01 -0.02 0.00 2 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 3 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 4 1 -0.16 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 5 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 6 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 7 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 8 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.04 -0.02 11 1 0.01 0.11 0.45 -0.02 0.17 -0.08 0.01 0.07 0.14 12 6 -0.13 0.00 -0.02 -0.03 -0.15 -0.12 -0.03 0.00 -0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 14 1 0.21 0.04 0.24 -0.04 -0.19 -0.08 0.03 0.03 0.02 15 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 17 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 18 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 19 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 20 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.1221 1099.4847 1101.8346 Red. masses -- 1.1821 4.9741 1.6985 Frc consts -- 0.8368 3.5428 1.2149 IR Inten -- 3.1216 2.9403 9.4120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 2 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 3 1 0.13 0.01 0.04 0.15 0.00 0.08 -0.14 -0.11 -0.02 4 1 0.13 -0.01 0.04 0.15 0.00 0.08 0.15 -0.11 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 6 1 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.15 0.36 -0.20 7 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 8 1 -0.01 0.00 0.01 -0.01 0.03 0.02 0.15 0.36 0.20 9 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 10 1 0.00 0.11 0.05 0.00 0.10 0.04 0.12 0.17 0.27 11 1 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.07 0.26 0.12 12 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 13 1 -0.02 0.03 -0.03 -0.01 0.00 0.00 -0.07 0.26 -0.12 14 1 0.01 -0.11 0.05 0.00 -0.10 0.04 -0.12 0.17 -0.27 15 8 -0.01 0.00 -0.01 0.23 0.00 0.17 0.00 -0.03 0.00 16 6 -0.05 0.03 -0.04 -0.22 0.01 -0.19 -0.04 0.02 0.01 17 1 0.31 0.56 0.22 -0.36 -0.24 -0.33 0.11 -0.09 -0.14 18 6 -0.05 -0.03 -0.04 -0.22 -0.01 -0.19 0.04 0.02 -0.01 19 1 0.32 -0.56 0.22 -0.37 0.24 -0.34 -0.11 -0.09 0.14 20 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 21 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 22 8 0.01 0.03 0.01 0.06 0.12 0.04 0.00 0.01 0.00 23 8 0.01 -0.03 0.01 0.06 -0.12 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5514 1167.3760 1182.3497 Red. masses -- 1.1587 1.1562 1.2243 Frc consts -- 0.9195 0.9284 1.0084 IR Inten -- 1.3676 3.2152 0.6659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 3 1 -0.12 0.02 -0.08 -0.07 0.00 -0.12 0.20 -0.05 0.38 4 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.06 0.38 5 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 6 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 7 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 8 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.39 0.29 0.01 0.51 0.17 0.05 0.10 0.12 11 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.35 -0.29 0.07 -0.41 0.08 -0.02 0.08 0.01 14 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 18 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 1 -0.09 0.03 0.01 -0.03 0.00 0.01 -0.08 0.03 0.02 20 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6598 1203.2145 1208.2290 Red. masses -- 1.4846 1.5053 2.0142 Frc consts -- 1.2567 1.2840 1.7324 IR Inten -- 93.0170 0.8645 161.4122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 2 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 3 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 4 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.02 -0.42 5 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 6 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 7 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 8 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 9 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 11 1 0.03 0.18 0.05 0.01 0.06 -0.04 -0.03 -0.19 -0.07 12 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 14 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 15 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 16 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 17 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 18 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 19 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 20 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7608 1303.9799 1335.8580 Red. masses -- 1.1068 2.6312 1.3207 Frc consts -- 1.0071 2.6360 1.3886 IR Inten -- 3.1809 0.0503 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 4 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 5 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 6 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 7 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 8 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 9 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 10 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 11 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 13 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 18 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 19 1 -0.05 0.00 0.02 -0.22 0.57 -0.21 0.02 -0.03 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5291 1401.4786 1409.6153 Red. masses -- 8.1571 1.1166 3.5018 Frc consts -- 9.3062 1.2922 4.0996 IR Inten -- 220.6688 5.3904 1.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 3 1 -0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 4 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 6 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 7 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 0.11 -0.08 0.05 0.35 -0.25 0.19 -0.08 -0.18 -0.19 11 1 -0.06 -0.04 0.13 -0.22 -0.24 0.39 -0.05 -0.27 -0.27 12 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 -0.06 0.04 0.12 0.23 -0.24 -0.40 -0.05 0.27 -0.27 14 1 0.10 0.08 0.05 -0.35 -0.26 -0.19 -0.08 0.18 -0.19 15 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 18 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1340 1442.4706 1470.9641 Red. masses -- 1.1217 2.2893 6.0605 Frc consts -- 1.3235 2.8065 7.7261 IR Inten -- 3.2391 2.8745 95.6354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 2 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 3 1 0.00 0.01 -0.01 0.05 -0.07 0.03 0.13 -0.01 -0.11 4 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 5 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 6 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 7 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 8 1 0.01 0.00 0.01 -0.11 -0.24 -0.07 0.01 -0.06 -0.06 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.00 -0.06 10 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.16 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 -0.23 0.24 0.40 -0.01 -0.33 0.32 -0.02 0.11 -0.08 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 19 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 21 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 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 -- 1544.4500 1666.0284 1691.8706 Red. masses -- 4.5839 9.5880 8.3947 Frc consts -- 6.4422 15.6800 14.1576 IR Inten -- 1.8991 14.4104 17.1319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 2 6 -0.17 -0.01 -0.22 0.11 0.13 0.16 -0.26 -0.13 -0.31 3 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 4 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 5 6 0.09 0.24 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 6 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 7 6 0.09 -0.23 0.08 -0.14 -0.44 -0.11 0.25 0.19 0.23 8 1 0.26 0.16 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 9 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 10 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 11 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 14 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 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 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 17 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 18 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 19 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5236 2175.9431 2981.1562 Red. masses -- 13.1566 12.8710 1.0870 Frc consts -- 34.1366 35.9052 5.6917 IR Inten -- 632.3766 201.5666 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.33 0.18 -0.38 11 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.33 0.18 0.38 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 -0.05 0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 18 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 20 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 21 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.13 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.13 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.8463 3072.1415 3073.4043 Red. masses -- 1.0940 1.0478 1.0516 Frc consts -- 5.8160 5.8265 5.8526 IR Inten -- 17.1677 11.7118 4.7278 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 10 1 -0.34 -0.19 0.39 -0.31 -0.14 0.31 0.30 0.14 -0.30 11 1 -0.39 0.16 -0.14 0.52 -0.18 0.14 -0.48 0.17 -0.13 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 13 1 -0.39 -0.16 -0.14 0.49 0.18 0.13 0.51 0.18 0.14 14 1 -0.34 0.19 0.39 -0.29 0.13 0.29 -0.32 0.14 0.32 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 -- 3165.3314 3166.5080 3186.7859 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3689 6.3687 6.4462 IR Inten -- 57.4714 4.8994 32.4996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 3 1 -0.11 0.73 0.07 0.10 -0.63 -0.06 -0.02 0.11 0.01 4 1 0.10 0.64 -0.06 0.11 0.72 -0.07 0.02 0.11 -0.01 5 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 6 1 -0.07 -0.06 -0.08 0.08 0.07 0.09 0.39 0.35 0.46 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 8 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 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 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 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 0.00 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 -- 3196.9870 3224.1782 3230.2780 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5416 6.6183 6.6834 IR Inten -- 59.0531 46.4039 82.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 4 1 -0.02 -0.14 0.01 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 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.39 -0.35 0.46 0.00 0.00 0.00 0.01 -0.01 0.01 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 -0.01 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 0.24 -0.41 0.52 0.23 -0.41 0.52 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 -0.24 -0.42 -0.52 0.23 0.41 0.52 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 -- 1479.426782048.372482671.31116 X 1.00000 -0.00006 0.00255 Y 0.00006 1.00000 0.00006 Z -0.00255 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.21989 0.88106 0.67560 1 imaginary frequencies ignored. Zero-point vibrational energy 486512.0 (Joules/Mol) 116.27915 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.85 178.21 200.40 241.09 315.19 (Kelvin) 337.60 370.75 517.15 562.05 642.63 720.31 798.31 837.20 865.61 970.10 1004.20 1056.51 1110.26 1154.51 1179.15 1262.78 1283.12 1397.26 1405.23 1416.89 1434.26 1523.78 1530.92 1537.95 1577.07 1581.91 1585.29 1669.77 1679.59 1701.14 1724.60 1731.16 1738.37 1788.05 1876.13 1922.00 2002.10 2016.41 2028.12 2036.06 2075.39 2116.39 2222.12 2397.04 2434.22 3019.30 3130.69 4289.21 4321.86 4420.12 4421.94 4554.20 4555.89 4585.07 4599.75 4638.87 4647.64 Zero-point correction= 0.185303 (Hartree/Particle) Thermal correction to Energy= 0.195304 Thermal correction to Enthalpy= 0.196249 Thermal correction to Gibbs Free Energy= 0.149533 Sum of electronic and zero-point Energies= 0.134884 Sum of electronic and thermal Energies= 0.144886 Sum of electronic and thermal Enthalpies= 0.145831 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.555 39.243 98.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.778 33.281 26.411 Vibration 1 0.597 1.973 4.445 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165809D-68 -68.780391 -158.372704 Total V=0 0.283606D+17 16.452715 37.883776 Vib (Bot) 0.174314D-82 -82.758667 -190.558873 Vib (Bot) 1 0.342076D+01 0.534122 1.229862 Vib (Bot) 2 0.164839D+01 0.217060 0.499799 Vib (Bot) 3 0.146015D+01 0.164398 0.378539 Vib (Bot) 4 0.120362D+01 0.080489 0.185332 Vib (Bot) 5 0.903286D+00 -0.044175 -0.101716 Vib (Bot) 6 0.837674D+00 -0.076925 -0.177126 Vib (Bot) 7 0.754610D+00 -0.122277 -0.281554 Vib (Bot) 8 0.510128D+00 -0.292321 -0.673093 Vib (Bot) 9 0.459365D+00 -0.337842 -0.777911 Vib (Bot) 10 0.384982D+00 -0.414559 -0.954558 Vib (Bot) 11 0.328101D+00 -0.483993 -1.114435 Vib (Bot) 12 0.281515D+00 -0.550498 -1.267568 Vib (Bot) 13 0.261382D+00 -0.582724 -1.341772 Vib (Bot) 14 0.247775D+00 -0.605942 -1.395232 Vib (V=0) 0.298153D+03 2.474439 5.697607 Vib (V=0) 1 0.395711D+01 0.597378 1.375513 Vib (V=0) 2 0.222255D+01 0.346852 0.798657 Vib (V=0) 3 0.204339D+01 0.310350 0.714608 Vib (V=0) 4 0.180334D+01 0.256078 0.589641 Vib (V=0) 5 0.153244D+01 0.185383 0.426859 Vib (V=0) 6 0.147555D+01 0.168954 0.389031 Vib (V=0) 7 0.140523D+01 0.147747 0.340199 Vib (V=0) 8 0.121430D+01 0.084328 0.194171 Vib (V=0) 9 0.117898D+01 0.071507 0.164651 Vib (V=0) 10 0.113104D+01 0.053478 0.123137 Vib (V=0) 11 0.109804D+01 0.040618 0.093525 Vib (V=0) 12 0.107380D+01 0.030925 0.071207 Vib (V=0) 13 0.106420D+01 0.027023 0.062222 Vib (V=0) 14 0.105803D+01 0.024496 0.056405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101850D+07 6.007960 13.833839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067316 -0.000062871 -0.000044263 2 6 -0.000090608 0.000071999 -0.000030586 3 1 -0.000048651 -0.000019742 0.000056643 4 1 -0.000036692 0.000027197 0.000057235 5 6 0.000088155 -0.000239080 -0.000103164 6 1 -0.000088057 0.000010937 0.000029087 7 6 0.000084947 0.000229839 -0.000105764 8 1 -0.000088644 -0.000008813 0.000025439 9 6 0.000144354 -0.000078939 -0.000046541 10 1 -0.000048694 0.000023911 0.000006338 11 1 -0.000006736 -0.000040998 0.000064343 12 6 0.000166816 0.000065252 -0.000045499 13 1 0.000006485 0.000020301 0.000068341 14 1 -0.000055695 -0.000012971 0.000005813 15 8 -0.000112921 0.000007436 0.000049302 16 6 0.000061772 -0.000044488 0.000007778 17 1 -0.000026765 -0.000027449 0.000039736 18 6 0.000095156 0.000046598 0.000027885 19 1 -0.000051542 0.000025642 0.000062593 20 6 -0.000001209 0.000054900 -0.000046537 21 6 -0.000003012 -0.000044597 -0.000051587 22 8 0.000034330 -0.000043522 -0.000015068 23 8 0.000044526 0.000039459 -0.000011523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239080 RMS 0.000070306 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 --- -0.26582 0.00077 0.00388 0.00628 0.00645 Eigenvalues --- 0.00876 0.00980 0.01220 0.01641 0.01721 Eigenvalues --- 0.02926 0.02952 0.03817 0.03898 0.04339 Eigenvalues --- 0.04632 0.04810 0.05290 0.05533 0.05552 Eigenvalues --- 0.05616 0.06243 0.06643 0.07583 0.08466 Eigenvalues --- 0.09078 0.10031 0.11249 0.11664 0.13010 Eigenvalues --- 0.15508 0.16253 0.17447 0.19885 0.21676 Eigenvalues --- 0.22603 0.23139 0.25837 0.26348 0.26856 Eigenvalues --- 0.29254 0.33934 0.43700 0.44671 0.56176 Eigenvalues --- 0.63893 0.64282 0.70768 0.76667 0.76865 Eigenvalues --- 0.77091 0.82329 0.86444 0.93693 0.94768 Eigenvalues --- 0.95451 0.95773 1.09629 1.23979 1.34418 Eigenvalues --- 1.35656 2.24276 2.38325 Eigenvalue 1 is -2.66D-01 should be greater than 0.000000 Eigenvector: X2 X1 X16 X18 Z18 1 0.40377 0.40319 -0.35051 -0.34998 0.32605 Z16 Z1 Z2 Y18 Y16 1 0.32537 -0.19278 -0.19199 -0.16074 0.16054 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- first point. TrRot= 0.000403 0.000533 -0.000113 -1.319645 -0.000159 1.319818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58496 -0.00007 0.00000 -0.00259 -0.00175 -2.58671 Y1 -2.56260 -0.00006 0.00000 -0.00116 -0.00103 -2.56363 Z1 0.25857 -0.00004 0.00000 -0.00193 -0.00175 0.25682 X2 -2.59402 -0.00009 0.00000 0.00097 0.00092 -2.59310 Y2 2.55962 0.00007 0.00000 -0.00010 0.00003 2.55965 Z2 0.24907 -0.00003 0.00000 0.00080 0.00019 0.24926 X3 -2.27876 -0.00005 0.00000 -0.00588 -0.00468 -2.28344 Y3 -4.61380 -0.00002 0.00000 -0.00169 -0.00155 -4.61535 Z3 0.06510 0.00006 0.00000 -0.00143 -0.00092 0.06418 X4 -2.29484 -0.00004 0.00000 0.00029 -0.00011 -2.29495 Y4 4.61105 0.00003 0.00000 0.00034 0.00048 4.61154 Z4 0.04768 0.00006 0.00000 0.00380 0.00289 0.05057 X5 -4.35588 0.00009 0.00000 -0.00089 -0.00021 -4.35609 Y5 -1.32697 -0.00024 0.00000 0.00107 0.00065 -1.32632 Z5 -1.25141 -0.00010 0.00000 -0.00162 -0.00170 -1.25311 X6 -5.50030 -0.00009 0.00000 -0.00480 -0.00388 -5.50418 Y6 -2.38317 0.00001 0.00000 0.00314 0.00232 -2.38085 Z6 -2.62678 0.00003 0.00000 0.00000 0.00004 -2.62674 X7 -4.36022 0.00008 0.00000 0.00061 0.00084 -4.35938 Y7 1.31221 0.00023 0.00000 0.00168 0.00126 1.31347 Z7 -1.25669 -0.00011 0.00000 0.00017 -0.00032 -1.25700 X8 -5.50780 -0.00009 0.00000 -0.00240 -0.00230 -5.51010 Y8 2.35910 -0.00001 0.00000 0.00281 0.00198 2.36108 Z8 -2.63650 0.00003 0.00000 0.00347 0.00277 -2.63373 X9 -1.82253 0.00014 0.00000 -0.00129 -0.00075 -1.82327 Y9 -1.43345 -0.00008 0.00000 -0.00275 -0.00211 -1.43556 Z9 2.72208 -0.00005 0.00000 -0.00155 -0.00152 2.72056 X10 -3.19222 -0.00005 0.00000 -0.00494 -0.00433 -3.19655 Y10 -2.13423 0.00002 0.00000 0.00017 0.00080 -2.13343 Z10 4.19209 0.00001 0.00000 -0.00322 -0.00313 4.18896 X11 0.09071 -0.00001 0.00000 -0.00378 -0.00313 0.08758 Y11 -2.15390 -0.00004 0.00000 -0.00688 -0.00582 -2.15972 Z11 3.29872 0.00006 0.00000 0.00127 0.00149 3.30022 X12 -1.82967 0.00017 0.00000 0.00280 0.00284 -1.82683 Y12 1.44265 0.00007 0.00000 -0.00254 -0.00190 1.44075 Z12 2.71742 -0.00005 0.00000 -0.00070 -0.00111 2.71631 X13 0.07900 0.00001 0.00000 0.00333 0.00323 0.08223 Y13 2.17488 0.00002 0.00000 -0.00460 -0.00354 2.17134 Z13 3.29427 0.00007 0.00000 -0.00005 -0.00049 3.29377 X14 -3.20500 -0.00006 0.00000 0.00333 0.00320 -3.20180 Y14 2.14126 -0.00001 0.00000 -0.00233 -0.00170 2.13956 Z14 4.18317 0.00001 0.00000 0.00006 -0.00051 4.18267 X15 3.92764 -0.00011 0.00000 -0.00194 -0.00156 3.92609 Y15 0.00243 0.00001 0.00000 0.00286 0.00415 0.00659 Z15 0.51491 0.00005 0.00000 0.00355 0.00359 0.51850 X16 0.55146 0.00006 0.00000 0.00029 0.00055 0.55201 Y16 1.33136 -0.00004 0.00000 -0.00102 -0.00071 1.33065 Z16 -2.08008 0.00001 0.00000 -0.00051 -0.00081 -2.08089 X17 -0.12473 -0.00003 0.00000 -0.00195 -0.00185 -0.12658 Y17 2.54359 -0.00003 0.00000 -0.00275 -0.00279 2.54080 Z17 -3.60863 0.00004 0.00000 -0.00074 -0.00126 -3.60989 X18 0.55336 0.00010 0.00000 0.00127 0.00199 0.55535 Y18 -1.33329 0.00005 0.00000 -0.00069 -0.00038 -1.33367 Z18 -2.07883 0.00003 0.00000 0.00179 0.00191 -2.07692 X19 -0.12168 -0.00005 0.00000 0.00052 0.00150 -0.12017 Y19 -2.54782 0.00003 0.00000 -0.00219 -0.00223 -2.55006 Z19 -3.60608 0.00006 0.00000 0.00348 0.00376 -3.60233 X20 2.69115 0.00000 0.00000 0.00005 0.00009 2.69124 Y20 2.15502 0.00005 0.00000 0.00160 0.00253 2.15754 Z20 -0.45132 -0.00005 0.00000 -0.00172 -0.00206 -0.45338 X21 2.69468 0.00000 0.00000 0.00117 0.00196 2.69664 Y21 -2.15265 -0.00004 0.00000 0.00138 0.00231 -2.15034 Z21 -0.45006 -0.00005 0.00000 0.00277 0.00310 -0.44696 X22 3.55755 0.00003 0.00000 0.00213 0.00180 3.55935 Y22 4.19517 -0.00004 0.00000 0.00219 0.00337 4.19854 Z22 0.18671 -0.00002 0.00000 -0.00660 -0.00722 0.17949 X23 3.56423 0.00004 0.00000 0.00451 0.00563 3.56986 Y23 -4.19115 0.00004 0.00000 0.00272 0.00390 -4.18726 Z23 0.18894 -0.00001 0.00000 0.00237 0.00305 0.19199 Item Value Threshold Converged? 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0000301,0.00004460,0.00005159,-0.00003433,0.00004352,0.00001507,-0.000 04453,-0.00003946,0.00001152|||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 15:50:05 2015.