Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/59212/Gau-18281.inp -scrdir=/home/scan-user-1/run/59212/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 18282. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 22-Mar-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.915996.cx1b/rwf ---------------------------------------- # freq rb3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=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; ---------------------- diels_alder_exo_ts_dft ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33311 0.70167 -0.70111 H -2.87062 1.23973 -1.47871 C -2.33307 -0.70175 -0.7011 H -2.87055 -1.23985 -1.47868 C 0.41373 -0.69899 -1.11327 H 0.12674 -1.33963 -1.93419 C 0.41373 0.69899 -1.11329 H 0.12673 1.33962 -1.93421 C -1.41042 1.36722 0.10002 C -1.41034 -1.36724 0.10005 H -1.28444 2.44233 -0.00414 H -1.28431 -2.44234 -0.00409 O 2.03585 0.00002 0.40767 C 1.48621 1.13861 -0.19396 C 1.48622 -1.13859 -0.19395 O 1.87684 2.24265 0.07724 O 1.87687 -2.24262 0.07726 C -1.03443 -0.77916 1.44414 H -0.07948 -1.18307 1.79157 H -1.7826 -1.14063 2.1618 C -1.03447 0.77919 1.44413 H -0.07952 1.18315 1.79152 H -1.78263 1.14065 2.16179 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 -2.333110 0.701665 -0.701110 2 1 0 -2.870618 1.239726 -1.478706 3 6 0 -2.333070 -0.701745 -0.701098 4 1 0 -2.870549 -1.239850 -1.478684 5 6 0 0.413729 -0.698994 -1.113273 6 1 0 0.126744 -1.339631 -1.934194 7 6 0 0.413727 0.698990 -1.113287 8 1 0 0.126725 1.339617 -1.934210 9 6 0 -1.410422 1.367221 0.100023 10 6 0 -1.410339 -1.367235 0.100045 11 1 0 -1.284444 2.442329 -0.004137 12 1 0 -1.284314 -2.442340 -0.004085 13 8 0 2.035846 0.000015 0.407669 14 6 0 1.486206 1.138611 -0.193964 15 6 0 1.486221 -1.138591 -0.193949 16 8 0 1.876840 2.242648 0.077243 17 8 0 1.876869 -2.242623 0.077263 18 6 0 -1.034433 -0.779157 1.444144 19 1 0 -0.079478 -1.183071 1.791566 20 1 0 -1.782598 -1.140633 2.161796 21 6 0 -1.034468 0.779190 1.444128 22 1 0 -0.079522 1.183153 1.791520 23 1 0 -1.782632 1.140650 2.161788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 C 1.403410 2.159385 0.000000 4 H 2.159385 2.479576 1.087695 0.000000 5 C 3.110763 3.831333 2.777553 3.348512 0.000000 6 H 3.426115 3.980544 2.824555 3.033350 1.080133 7 C 2.777591 3.348559 3.110764 3.831329 1.397984 8 H 2.824590 3.033402 3.426123 3.980553 2.216358 9 C 1.391450 2.154255 2.402851 3.379513 3.011455 10 C 2.402853 3.379514 1.391452 2.154258 2.290395 11 H 2.148344 2.477207 3.386823 4.271822 3.739236 12 H 3.386825 4.271824 2.148345 2.477209 2.674491 13 O 4.561741 5.400804 4.561717 5.400769 2.330910 14 C 3.877537 4.543424 4.269773 5.127270 2.317785 15 C 4.269783 5.127284 3.877502 4.543373 1.479406 16 O 4.550180 5.095605 5.196018 6.089861 3.494464 17 O 5.196020 6.089863 4.550136 5.095538 2.437405 18 C 2.912303 3.998814 2.508887 3.482310 2.940065 19 H 3.852859 4.935087 3.394661 4.299748 2.985912 20 H 3.448675 4.483654 2.948187 3.800865 3.967994 21 C 2.508890 3.482312 2.912307 3.998818 3.289772 22 H 3.394657 4.299744 3.852851 4.935079 3.496226 23 H 2.948206 3.800885 3.448698 4.483679 4.351358 6 7 8 9 10 6 H 0.000000 7 C 2.216354 0.000000 8 H 2.679248 1.080133 0.000000 9 C 3.718597 2.290453 2.549841 0.000000 10 C 2.549807 3.011424 3.718576 2.734456 0.000000 11 H 4.474348 2.674552 2.632974 1.087464 3.813067 12 H 2.632940 3.739201 4.474328 3.813069 1.087463 13 O 3.305094 2.330910 3.305098 3.720304 3.720241 14 C 3.319371 1.479403 2.217442 2.920470 3.841312 15 C 2.217442 2.317786 3.319375 3.841361 2.920406 16 O 4.465584 2.437405 2.815015 3.401909 4.882348 17 O 2.815012 3.494464 4.465587 4.882394 3.401846 18 C 3.616024 3.289763 4.153404 2.560267 1.514511 19 H 3.734746 3.496223 4.504207 3.337172 2.160174 20 H 4.523530 4.351347 5.155038 3.267836 2.107307 21 C 4.153417 2.940080 3.616022 1.514510 2.560269 22 H 4.504212 2.985902 3.734713 2.160171 3.337161 23 H 5.155054 3.968019 4.523542 2.107309 3.267855 11 12 13 14 15 11 H 0.000000 12 H 4.884669 0.000000 13 O 4.142319 4.142234 0.000000 14 C 3.067934 4.531561 1.400167 0.000000 15 C 4.531622 3.067845 1.400163 2.277202 0.000000 16 O 3.168629 5.652311 2.272414 1.202101 3.414514 17 O 5.652371 3.168530 2.272414 3.414517 1.202102 18 C 3.540903 2.219456 3.332867 3.565789 3.027580 19 H 4.221376 2.502349 2.790960 3.432769 2.528965 20 H 4.216283 2.575610 4.354142 4.629216 4.029233 21 C 2.219457 3.540904 3.332895 3.027594 3.565817 22 H 2.502348 4.221365 2.790993 2.528959 3.432803 23 H 2.575615 4.216295 4.354165 4.029252 4.629237 16 17 18 19 20 16 O 0.000000 17 O 4.485271 0.000000 18 C 4.413075 3.533522 0.000000 19 H 4.301353 2.808697 1.093521 0.000000 20 H 5.402170 4.353316 1.097925 1.743413 0.000000 21 C 3.533525 4.413112 1.558347 2.209793 2.181849 22 H 2.808670 4.301405 2.209793 2.366224 2.904747 23 H 4.353328 5.402197 2.181851 2.904734 2.281283 21 22 23 21 C 0.000000 22 H 1.093521 0.000000 23 H 1.097925 1.743413 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 -2.333110 0.701665 -0.701110 2 1 0 -2.870618 1.239726 -1.478706 3 6 0 -2.333070 -0.701745 -0.701098 4 1 0 -2.870549 -1.239850 -1.478684 5 6 0 0.413729 -0.698994 -1.113273 6 1 0 0.126744 -1.339631 -1.934194 7 6 0 0.413727 0.698990 -1.113287 8 1 0 0.126725 1.339617 -1.934210 9 6 0 -1.410422 1.367221 0.100023 10 6 0 -1.410339 -1.367235 0.100045 11 1 0 -1.284444 2.442329 -0.004137 12 1 0 -1.284314 -2.442340 -0.004085 13 8 0 2.035846 0.000015 0.407669 14 6 0 1.486206 1.138611 -0.193964 15 6 0 1.486221 -1.138591 -0.193949 16 8 0 1.876840 2.242648 0.077243 17 8 0 1.876869 -2.242623 0.077263 18 6 0 -1.034433 -0.779157 1.444144 19 1 0 -0.079478 -1.183071 1.791566 20 1 0 -1.782598 -1.140633 2.161796 21 6 0 -1.034468 0.779190 1.444128 22 1 0 -0.079522 1.183153 1.791520 23 1 0 -1.782632 1.140650 2.161788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959287 0.8577346 0.6606711 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1898624157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310908 A.U. after 15 cycles Convg = 0.4482D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.22D-15 1.11D-08. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32737 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12481 -1.06179 Alpha occ. eigenvalues -- -1.02263 -0.87014 -0.81604 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50648 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40830 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09413 0.09949 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15049 0.17167 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21439 0.22505 0.24410 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32358 0.32749 0.39009 Alpha virt. eigenvalues -- 0.40198 0.42384 0.44886 0.45765 0.46691 Alpha virt. eigenvalues -- 0.49413 0.51153 0.52325 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60796 Alpha virt. eigenvalues -- 0.61606 0.63705 0.64180 0.64842 0.67742 Alpha virt. eigenvalues -- 0.69907 0.69967 0.73254 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80064 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89333 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97567 0.98518 0.99971 1.00650 Alpha virt. eigenvalues -- 1.03249 1.07041 1.07690 1.10066 1.10351 Alpha virt. eigenvalues -- 1.13325 1.16475 1.17531 1.21529 1.22884 Alpha virt. eigenvalues -- 1.24033 1.27618 1.33208 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38850 1.39711 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50626 1.51624 1.60114 1.62369 Alpha virt. eigenvalues -- 1.68565 1.70757 1.71617 1.73490 1.76207 Alpha virt. eigenvalues -- 1.77185 1.78514 1.80424 1.80960 1.83293 Alpha virt. eigenvalues -- 1.84643 1.85163 1.85178 1.87090 1.89815 Alpha virt. eigenvalues -- 1.94861 1.95140 1.95991 1.98228 1.98765 Alpha virt. eigenvalues -- 2.04132 2.04616 2.06706 2.09129 2.09858 Alpha virt. eigenvalues -- 2.14599 2.15963 2.22487 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25858 2.28495 2.29268 2.30836 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40350 2.42315 2.44869 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55807 2.58304 2.62668 2.64356 Alpha virt. eigenvalues -- 2.65725 2.65990 2.67473 2.69514 2.70051 Alpha virt. eigenvalues -- 2.72319 2.81565 2.82342 2.90361 2.91248 Alpha virt. eigenvalues -- 2.99708 3.02487 3.09372 3.14515 3.23552 Alpha virt. eigenvalues -- 4.04699 4.11121 4.12101 4.20152 4.28982 Alpha virt. eigenvalues -- 4.29805 4.37614 4.39943 4.48858 4.55246 Alpha virt. eigenvalues -- 4.58712 4.73819 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899045 0.370492 0.514880 -0.047983 -0.028564 -0.000017 2 H 0.370492 0.585936 -0.047984 -0.006812 -0.000162 -0.000002 3 C 0.514880 -0.047984 4.899055 0.370492 -0.010276 -0.004736 4 H -0.047983 -0.006812 0.370492 0.585935 0.000790 0.000776 5 C -0.028564 -0.000162 -0.010276 0.000790 5.385535 0.365868 6 H -0.000017 -0.000002 -0.004736 0.000776 0.365868 0.528286 7 C -0.010273 0.000790 -0.028565 -0.000162 0.356815 -0.031303 8 H -0.004735 0.000776 -0.000017 -0.000002 -0.031303 -0.002776 9 C 0.538788 -0.048886 -0.039100 0.005577 -0.016546 0.000915 10 C -0.039100 0.005577 0.538782 -0.048886 0.099115 -0.010207 11 H -0.039218 -0.006820 0.006560 -0.000125 0.001322 -0.000033 12 H 0.006560 -0.000125 -0.039218 -0.006820 -0.011809 -0.000684 13 O -0.000002 0.000000 -0.000002 0.000000 -0.098233 0.002656 14 C 0.000629 -0.000021 0.000412 0.000006 -0.029126 0.004090 15 C 0.000412 0.000006 0.000629 -0.000021 0.327319 -0.029696 16 O 0.000156 -0.000001 0.000003 0.000000 0.003831 -0.000034 17 O 0.000003 0.000000 0.000156 -0.000001 -0.074057 0.000190 18 C -0.029366 -0.000144 -0.031815 0.005150 -0.004659 0.000908 19 H 0.000809 0.000013 0.003525 -0.000168 -0.008232 0.000149 20 H 0.001709 -0.000004 -0.006100 -0.000045 0.001866 -0.000035 21 C -0.031815 0.005150 -0.029367 -0.000144 -0.009487 0.000096 22 H 0.003525 -0.000168 0.000809 0.000013 0.000914 -0.000021 23 H -0.006100 -0.000045 0.001709 -0.000004 0.000118 0.000005 7 8 9 10 11 12 1 C -0.010273 -0.004735 0.538788 -0.039100 -0.039218 0.006560 2 H 0.000790 0.000776 -0.048886 0.005577 -0.006820 -0.000125 3 C -0.028565 -0.000017 -0.039100 0.538782 0.006560 -0.039218 4 H -0.000162 -0.000002 0.005577 -0.048886 -0.000125 -0.006820 5 C 0.356815 -0.031303 -0.016546 0.099115 0.001322 -0.011809 6 H -0.031303 -0.002776 0.000915 -0.010207 -0.000033 -0.000684 7 C 5.385527 0.365867 0.099109 -0.016547 -0.011807 0.001323 8 H 0.365867 0.528284 -0.010205 0.000915 -0.000684 -0.000033 9 C 0.099109 -0.010205 4.979774 -0.022529 0.364983 0.000205 10 C -0.016547 0.000915 -0.022529 4.979785 0.000205 0.364983 11 H -0.011807 -0.000684 0.364983 0.000205 0.562650 -0.000003 12 H 0.001323 -0.000033 0.000205 0.364983 -0.000003 0.562649 13 O -0.098234 0.002656 -0.001347 -0.001347 0.000042 0.000042 14 C 0.327327 -0.029696 -0.001992 -0.000145 -0.000329 -0.000007 15 C -0.029126 0.004090 -0.000145 -0.001993 -0.000007 -0.000330 16 O -0.074057 0.000190 -0.000623 0.000013 0.002160 0.000000 17 O 0.003831 -0.000034 0.000013 -0.000623 0.000000 0.002161 18 C -0.009488 0.000096 -0.033539 0.381315 0.004807 -0.045513 19 H 0.000914 -0.000021 0.001459 -0.031121 -0.000129 -0.000897 20 H 0.000118 0.000005 0.001985 -0.038402 -0.000103 -0.000812 21 C -0.004657 0.000908 0.381316 -0.033539 -0.045513 0.004807 22 H -0.008233 0.000149 -0.031120 0.001459 -0.000897 -0.000129 23 H 0.001866 -0.000035 -0.038402 0.001986 -0.000812 -0.000103 13 14 15 16 17 18 1 C -0.000002 0.000629 0.000412 0.000156 0.000003 -0.029366 2 H 0.000000 -0.000021 0.000006 -0.000001 0.000000 -0.000144 3 C -0.000002 0.000412 0.000629 0.000003 0.000156 -0.031815 4 H 0.000000 0.000006 -0.000021 0.000000 -0.000001 0.005150 5 C -0.098233 -0.029126 0.327319 0.003831 -0.074057 -0.004659 6 H 0.002656 0.004090 -0.029696 -0.000034 0.000190 0.000908 7 C -0.098234 0.327327 -0.029126 -0.074057 0.003831 -0.009488 8 H 0.002656 -0.029696 0.004090 0.000190 -0.000034 0.000096 9 C -0.001347 -0.001992 -0.000145 -0.000623 0.000013 -0.033539 10 C -0.001347 -0.000145 -0.001993 0.000013 -0.000623 0.381315 11 H 0.000042 -0.000329 -0.000007 0.002160 0.000000 0.004807 12 H 0.000042 -0.000007 -0.000330 0.000000 0.002161 -0.045513 13 O 8.376219 0.209090 0.209092 -0.063859 -0.063859 0.001220 14 C 0.209090 4.324099 -0.024522 0.590952 -0.000007 0.000599 15 C 0.209092 -0.024522 4.324103 -0.000007 0.590951 -0.004080 16 O -0.063859 0.590952 -0.000007 7.998488 -0.000030 0.000025 17 O -0.063859 -0.000007 0.590951 -0.000030 7.998489 -0.003716 18 C 0.001220 0.000599 -0.004080 0.000025 -0.003716 5.081304 19 H -0.000005 -0.000193 0.007975 -0.000014 0.004255 0.360082 20 H 0.000040 -0.000058 0.000185 -0.000001 -0.000022 0.376807 21 C 0.001220 -0.004080 0.000599 -0.003716 0.000025 0.321512 22 H -0.000005 0.007975 -0.000193 0.004255 -0.000014 -0.026275 23 H 0.000040 0.000185 -0.000058 -0.000022 -0.000001 -0.032823 19 20 21 22 23 1 C 0.000809 0.001709 -0.031815 0.003525 -0.006100 2 H 0.000013 -0.000004 0.005150 -0.000168 -0.000045 3 C 0.003525 -0.006100 -0.029367 0.000809 0.001709 4 H -0.000168 -0.000045 -0.000144 0.000013 -0.000004 5 C -0.008232 0.001866 -0.009487 0.000914 0.000118 6 H 0.000149 -0.000035 0.000096 -0.000021 0.000005 7 C 0.000914 0.000118 -0.004657 -0.008233 0.001866 8 H -0.000021 0.000005 0.000908 0.000149 -0.000035 9 C 0.001459 0.001985 0.381316 -0.031120 -0.038402 10 C -0.031121 -0.038402 -0.033539 0.001459 0.001986 11 H -0.000129 -0.000103 -0.045513 -0.000897 -0.000812 12 H -0.000897 -0.000812 0.004807 -0.000129 -0.000103 13 O -0.000005 0.000040 0.001220 -0.000005 0.000040 14 C -0.000193 -0.000058 -0.004080 0.007975 0.000185 15 C 0.007975 0.000185 0.000599 -0.000193 -0.000058 16 O -0.000014 -0.000001 -0.003716 0.004255 -0.000022 17 O 0.004255 -0.000022 0.000025 -0.000014 -0.000001 18 C 0.360082 0.376807 0.321512 -0.026275 -0.032823 19 H 0.544449 -0.035938 -0.026275 -0.008531 0.003827 20 H -0.035938 0.572286 -0.032823 0.003827 -0.012207 21 C -0.026275 -0.032823 5.081303 0.360080 0.376807 22 H -0.008531 0.003827 0.360080 0.544451 -0.035938 23 H 0.003827 -0.012207 0.376807 -0.035938 0.572286 Mulliken atomic charges: 1 1 C -0.099834 2 H 0.142433 3 C -0.099833 4 H 0.142433 5 C -0.221039 6 H 0.175606 7 C -0.221036 8 H 0.175605 9 C -0.129692 10 C -0.129697 11 H 0.163750 12 H 0.163752 13 O -0.475423 14 C 0.624813 15 C 0.624816 16 O -0.457709 17 O -0.457709 18 C -0.312406 19 H 0.184066 20 H 0.167722 21 C -0.312406 22 H 0.184066 23 H 0.167722 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042599 3 C 0.042600 5 C -0.045433 7 C -0.045431 9 C 0.034058 10 C 0.034055 13 O -0.475423 14 C 0.624813 15 C 0.624816 16 O -0.457709 17 O -0.457709 18 C 0.039383 21 C 0.039382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.068573 2 H 0.031956 3 C -0.068565 4 H 0.031956 5 C -0.129805 6 H 0.019719 7 C -0.129842 8 H 0.019724 9 C 0.073346 10 C 0.073321 11 H 0.003927 12 H 0.003932 13 O -0.751447 14 C 1.096919 15 C 1.096903 16 O -0.700617 17 O -0.700611 18 C 0.047648 19 H 0.012534 20 H -0.011301 21 C 0.047644 22 H 0.012535 23 H -0.011301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036618 2 H 0.000000 3 C -0.036609 4 H 0.000000 5 C -0.110086 6 H 0.000000 7 C -0.110118 8 H 0.000000 9 C 0.077273 10 C 0.077253 11 H 0.000000 12 H 0.000000 13 O -0.751447 14 C 1.096919 15 C 1.096903 16 O -0.700617 17 O -0.700611 18 C 0.048880 19 H 0.000000 20 H 0.000000 21 C 0.048878 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.8150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3047 Y= -0.0001 Z= -1.6314 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4241 YY= -81.7943 ZZ= -68.4207 XY= -0.0001 XZ= -1.7981 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2111 YY= -4.5813 ZZ= 8.7924 XY= -0.0001 XZ= -1.7981 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6065 YYY= -0.0005 ZZZ= 0.8661 XYY= -26.9230 XXY= 0.0005 XXZ= -10.7879 XZZ= 0.2151 YZZ= 0.0000 YYZ= -4.0855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7411 YYYY= -844.9136 ZZZZ= -410.8528 XXXY= 0.0001 XXXZ= 8.2372 YYYX= -0.0010 YYYZ= 0.0004 ZZZX= 4.2104 ZZZY= -0.0001 XXYY= -374.6788 XXZZ= -253.5862 YYZZ= -189.1830 XXYZ= 0.0004 YYXZ= 0.9358 ZZXY= 0.0000 N-N= 8.141898624157D+02 E-N=-3.055733120145D+03 KE= 6.071050149321D+02 Exact polarizability: 125.192 0.000 122.743 4.409 0.000 86.864 Approx polarizability: 224.848 0.001 242.551 7.520 0.000 134.569 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 --- -448.6888 -14.1536 -11.8192 -0.0013 -0.0011 -0.0009 Low frequencies --- 2.5609 53.2838 109.0349 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -448.6887 53.1720 109.0303 Red. masses -- 7.7841 4.6189 5.9065 Frc consts -- 0.9233 0.0077 0.0414 IR Inten -- 5.4958 0.4098 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 2 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 3 6 0.02 -0.06 0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 4 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 5 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 6 1 -0.12 -0.07 0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 7 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 8 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 9 6 -0.33 0.09 0.18 -0.10 0.04 -0.11 0.26 -0.02 -0.11 10 6 -0.33 -0.09 0.18 0.10 0.04 0.11 -0.26 -0.02 0.11 11 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 12 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 13 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 14 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 15 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 16 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 17 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 18 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 19 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 20 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.15 21 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 22 1 0.03 0.01 -0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 23 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 4 5 6 A A A Frequencies -- 135.7158 161.5402 181.5670 Red. masses -- 8.0378 6.4384 13.8950 Frc consts -- 0.0872 0.0990 0.2699 IR Inten -- 5.7083 0.2087 0.9947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 2 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 3 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 4 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 5 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 6 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 7 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 8 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 9 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 10 6 -0.16 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 11 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 12 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 13 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 14 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 15 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 16 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 17 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 18 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 19 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 20 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 21 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 22 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 23 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 7 8 9 A A A Frequencies -- 223.5522 237.9928 364.2319 Red. masses -- 1.8673 3.7385 3.1224 Frc consts -- 0.0550 0.1248 0.2441 IR Inten -- 0.0025 2.1637 3.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 1 -0.09 -0.06 0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 3 6 0.04 -0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 4 1 0.09 -0.06 -0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 5 6 -0.02 0.02 0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 6 1 -0.02 0.02 0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 7 6 0.02 0.02 -0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 8 1 0.02 0.02 -0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 9 6 -0.02 -0.02 -0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 10 6 0.02 -0.02 0.02 0.07 0.00 0.09 0.11 0.02 -0.04 11 1 -0.07 -0.01 -0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 12 1 0.07 -0.01 0.03 0.11 0.00 0.11 0.17 0.03 -0.08 13 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 14 6 0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 15 6 -0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 8 0.00 0.01 0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 17 8 0.00 0.01 -0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 18 6 -0.16 0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 19 1 -0.32 -0.14 0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 20 1 -0.41 0.22 -0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 21 6 0.16 0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 22 1 0.32 -0.14 -0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 23 1 0.41 0.22 0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8358 414.3179 528.0013 Red. masses -- 9.8397 5.9012 3.6646 Frc consts -- 0.9596 0.5968 0.6019 IR Inten -- 7.9818 0.1980 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 2 1 -0.18 -0.01 0.15 -0.15 0.04 0.18 0.48 -0.07 -0.18 3 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 4 1 -0.18 0.01 0.15 0.14 0.04 -0.18 -0.48 -0.07 0.18 5 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 6 1 0.24 -0.01 0.10 0.22 0.15 -0.34 0.03 0.02 -0.06 7 6 0.18 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 8 1 0.24 0.01 0.10 -0.22 0.15 0.34 -0.03 0.02 0.06 9 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 10 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 11 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 12 1 0.12 0.01 -0.10 0.07 0.03 0.01 0.03 -0.03 0.07 13 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 14 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 15 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 16 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 17 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 18 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 19 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 20 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 21 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 22 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 23 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 13 14 15 A A A Frequencies -- 559.1660 592.3722 601.3742 Red. masses -- 3.5231 6.2091 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1526 0.2000 10.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.21 0.15 0.03 0.18 0.02 0.04 -0.07 2 1 -0.21 0.04 0.39 0.04 -0.22 0.08 0.10 0.00 -0.16 3 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 -0.02 0.04 0.07 4 1 0.21 0.04 -0.39 0.04 0.22 0.08 -0.10 0.00 0.16 5 6 0.00 -0.06 0.06 -0.05 0.02 0.04 0.21 -0.12 0.04 6 1 0.04 -0.16 0.13 -0.07 -0.02 0.09 0.40 -0.33 0.13 7 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 -0.21 -0.12 -0.04 8 1 -0.04 -0.16 -0.13 -0.07 0.02 0.09 -0.40 -0.33 -0.13 9 6 0.13 -0.06 0.02 0.01 0.33 -0.02 -0.05 0.02 0.01 10 6 -0.13 -0.06 -0.02 0.01 -0.33 -0.02 0.05 0.02 -0.01 11 1 0.00 -0.05 -0.07 0.04 0.32 -0.09 0.04 0.01 0.00 12 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 -0.04 0.01 0.00 13 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 0.13 0.00 14 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 -0.15 0.11 -0.10 15 6 -0.03 0.04 0.06 -0.06 0.07 0.05 0.15 0.11 0.10 16 8 0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 -0.06 0.12 17 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 -0.14 -0.06 -0.12 18 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 0.01 -0.02 0.01 19 1 0.06 0.12 -0.27 -0.10 0.04 0.03 -0.03 -0.03 0.10 20 1 0.18 0.07 0.09 -0.14 0.12 -0.20 -0.07 -0.01 -0.06 21 6 0.01 0.11 0.08 -0.06 0.06 -0.20 -0.01 -0.02 -0.01 22 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 0.03 -0.03 -0.10 23 1 -0.18 0.07 -0.09 -0.14 -0.12 -0.20 0.07 -0.01 0.06 16 17 18 A A A Frequencies -- 627.5930 708.6847 732.5828 Red. masses -- 9.6944 7.9190 5.8825 Frc consts -- 2.2497 2.3433 1.8600 IR Inten -- 3.0278 26.6471 5.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 2 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 3 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 4 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 5 6 0.00 -0.05 0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 6 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 7 6 0.00 0.05 0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 8 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 9 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 0.04 0.01 10 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 11 1 -0.13 0.14 0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 12 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 13 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 14 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 15 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 16 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 17 8 0.10 -0.36 0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 18 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 19 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 20 1 0.00 0.03 -0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 21 6 -0.02 0.02 -0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 22 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 23 1 -0.01 -0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 19 20 21 A A A Frequencies -- 744.3159 764.9637 827.1575 Red. masses -- 1.1993 7.0326 1.3151 Frc consts -- 0.3915 2.4247 0.5301 IR Inten -- 54.3525 5.7122 9.2340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 2 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 3 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 4 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 5 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 6 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 7 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 8 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 9 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 10 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 11 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 12 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 13 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 14 6 0.03 0.00 -0.03 0.36 -0.04 -0.26 0.01 0.00 -0.01 15 6 0.03 0.00 -0.03 -0.36 -0.04 0.26 0.01 0.00 -0.01 16 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 19 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.21 20 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 21 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 22 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.21 23 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 22 23 24 A A A Frequencies -- 838.2580 838.6796 873.7422 Red. masses -- 2.4904 1.6049 1.4835 Frc consts -- 1.0311 0.6651 0.6673 IR Inten -- 0.5366 0.6108 8.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.10 0.04 0.01 -0.02 -0.01 0.04 2 1 0.02 0.04 0.11 0.16 -0.01 -0.20 0.28 -0.04 -0.19 3 6 0.05 0.01 0.05 0.10 0.04 -0.01 -0.02 0.01 0.04 4 1 0.02 -0.04 0.11 -0.16 -0.01 0.20 0.28 0.04 -0.19 5 6 0.01 0.00 0.00 -0.04 0.03 0.03 -0.07 -0.02 -0.04 6 1 -0.04 -0.03 0.04 0.10 0.08 -0.07 0.35 0.10 -0.30 7 6 0.01 0.00 0.00 0.04 0.03 -0.03 -0.07 0.02 -0.04 8 1 -0.04 0.03 0.04 -0.10 0.08 0.07 0.35 -0.10 -0.30 9 6 0.03 -0.09 0.06 -0.02 -0.08 0.01 -0.01 -0.02 0.04 10 6 0.03 0.09 0.06 0.02 -0.08 -0.01 -0.01 0.02 0.04 11 1 0.01 -0.08 0.27 0.50 -0.17 -0.26 -0.17 0.01 0.16 12 1 0.01 0.08 0.27 -0.50 -0.17 0.26 -0.17 -0.01 0.16 13 8 0.00 0.00 -0.01 0.00 -0.04 0.00 0.05 0.00 0.06 14 6 -0.02 0.00 0.02 -0.04 0.02 0.00 0.03 0.01 -0.02 15 6 -0.02 0.00 0.02 0.04 0.02 0.00 0.03 -0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 18 6 -0.10 0.16 -0.12 0.03 0.03 -0.05 0.02 0.03 -0.05 19 1 0.08 0.42 -0.31 -0.02 0.03 0.10 -0.08 -0.10 0.08 20 1 0.19 -0.13 0.04 -0.07 0.04 -0.15 -0.11 0.18 -0.12 21 6 -0.10 -0.16 -0.12 -0.03 0.03 0.05 0.02 -0.03 -0.05 22 1 0.08 -0.42 -0.31 0.02 0.03 -0.10 -0.08 0.10 0.08 23 1 0.19 0.13 0.04 0.07 0.04 0.15 -0.11 -0.18 -0.12 25 26 27 A A A Frequencies -- 893.1743 897.8115 910.5279 Red. masses -- 3.7236 3.8522 2.7054 Frc consts -- 1.7502 1.8295 1.3215 IR Inten -- 2.8149 101.9839 17.2362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 2 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 3 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 4 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 5 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 6 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 7 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 8 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 9 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 10 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 11 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 12 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 13 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 14 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 15 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 16 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 17 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 18 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 19 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 20 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 21 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 22 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 23 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 28 29 30 A A A Frequencies -- 957.0727 981.1346 985.6851 Red. masses -- 1.4994 1.7817 1.3183 Frc consts -- 0.8092 1.0105 0.7547 IR Inten -- 2.9254 8.9377 1.2072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 2 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 3 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 4 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 5 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 6 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 7 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 8 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 9 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 10 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 11 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 12 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 13 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 14 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 19 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 20 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 21 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 22 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 23 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 31 32 33 A A A Frequencies -- 1023.5848 1026.6827 1054.1662 Red. masses -- 1.6782 2.5303 1.8291 Frc consts -- 1.0359 1.5714 1.1976 IR Inten -- 3.3571 5.1194 5.8454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 2 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 0.05 0.00 0.03 3 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 4 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 5 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 6 1 0.08 0.06 -0.10 -0.05 -0.18 0.14 0.20 0.03 -0.07 7 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 8 1 -0.08 0.06 0.10 -0.05 0.18 0.14 -0.20 0.03 0.07 9 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 10 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 11 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 12 1 0.47 0.01 -0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 13 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 15 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 19 1 -0.03 0.02 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 20 1 0.04 0.03 0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 21 6 0.05 0.03 0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 22 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 23 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 34 35 36 A A A Frequencies -- 1068.8269 1074.9396 1114.3991 Red. masses -- 1.2657 2.3384 1.7267 Frc consts -- 0.8519 1.5920 1.2634 IR Inten -- 9.0228 17.9013 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 2 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 3 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 4 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 5 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 6 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 7 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 8 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 9 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 10 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 11 1 -0.13 0.03 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 12 1 -0.13 -0.03 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 13 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 14 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 15 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 18 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 19 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 20 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 21 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 22 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 23 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 37 38 39 A A A Frequencies -- 1181.4332 1186.6456 1233.2965 Red. masses -- 1.1874 1.0487 1.1278 Frc consts -- 0.9765 0.8701 1.0107 IR Inten -- 0.6796 2.1342 7.9045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.00 0.02 0.01 2 1 -0.17 -0.35 -0.15 0.18 0.40 0.16 0.08 0.19 0.07 3 6 0.02 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 4 1 0.17 -0.35 0.15 0.18 -0.40 0.16 0.08 -0.19 0.07 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 6 1 -0.02 0.02 -0.01 0.07 -0.06 0.02 -0.07 0.04 -0.02 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.02 0.02 0.01 0.07 0.06 0.02 -0.07 -0.04 -0.02 9 6 0.05 0.03 0.05 -0.02 0.00 -0.01 0.04 0.01 -0.02 10 6 -0.05 0.03 -0.05 -0.02 0.00 -0.01 0.04 -0.01 -0.02 11 1 0.28 0.05 0.47 -0.16 -0.02 -0.36 -0.12 0.03 -0.05 12 1 -0.28 0.05 -0.47 -0.16 0.02 -0.36 -0.12 -0.03 -0.05 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.01 0.01 0.01 0.00 -0.04 0.01 0.00 19 1 0.01 0.05 0.04 0.05 0.27 0.19 -0.06 -0.22 -0.21 20 1 0.00 0.11 0.04 -0.02 0.00 -0.04 0.11 0.43 0.36 21 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 22 1 -0.01 0.05 -0.04 0.05 -0.27 0.19 -0.06 0.22 -0.21 23 1 0.00 0.11 -0.04 -0.02 0.00 -0.04 0.11 -0.43 0.36 40 41 42 A A A Frequencies -- 1267.6124 1288.9905 1317.1514 Red. masses -- 7.3506 1.0896 2.0482 Frc consts -- 6.9590 1.0667 2.0936 IR Inten -- 296.3165 1.8947 7.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 2 1 0.03 0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 -0.09 3 6 -0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 4 1 0.03 -0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 -0.09 5 6 0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 6 1 0.15 -0.21 0.21 0.01 -0.03 0.02 -0.12 0.08 -0.06 7 6 0.13 0.08 0.10 0.00 0.00 0.01 0.01 0.03 -0.02 8 1 0.15 0.21 0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 9 6 0.04 0.01 0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 10 6 0.04 -0.01 0.04 0.02 0.00 -0.01 0.05 0.02 0.10 11 1 -0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 12 1 -0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 0.01 0.01 13 8 0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 -0.29 0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 0.04 15 6 -0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 0.02 0.04 16 8 0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 18 6 -0.02 -0.03 -0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.08 19 1 0.01 0.04 -0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 20 1 0.02 0.27 0.16 0.04 0.48 0.21 0.05 0.28 0.19 21 6 -0.02 0.03 -0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 22 1 0.01 -0.04 -0.03 0.07 -0.43 0.15 0.08 -0.42 0.30 23 1 0.02 -0.27 0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 43 44 45 A A A Frequencies -- 1342.3679 1369.9662 1405.9612 Red. masses -- 1.7268 1.3202 1.5947 Frc consts -- 1.8333 1.4599 1.8573 IR Inten -- 1.3367 1.0231 2.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.06 0.00 2 1 0.02 0.03 0.00 0.11 0.24 0.09 -0.20 -0.38 -0.15 3 6 0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 0.06 0.00 4 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 0.20 -0.38 0.15 5 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 7 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 9 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.04 0.09 10 6 0.01 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.04 -0.09 11 1 0.00 0.00 -0.02 0.16 -0.01 0.29 -0.20 -0.05 -0.30 12 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 0.20 -0.05 0.30 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.08 0.06 0.03 0.05 0.09 19 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 -0.01 -0.24 -0.14 20 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 -0.05 -0.19 -0.11 21 6 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.03 0.05 -0.09 22 1 0.01 -0.04 0.01 0.06 -0.34 0.23 0.01 -0.24 0.14 23 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 0.05 -0.19 0.11 46 47 48 A A A Frequencies -- 1430.1266 1479.2601 1524.0044 Red. masses -- 2.9872 1.9505 1.1305 Frc consts -- 3.5996 2.5147 1.5471 IR Inten -- 19.6728 3.0608 8.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 2 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 3 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 4 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 5 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 6 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 7 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 8 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 9 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 10 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 11 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 12 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 19 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 20 1 0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 21 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 22 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 23 1 0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 49 50 51 A A A Frequencies -- 1535.6822 1557.5806 1589.2997 Red. masses -- 1.8647 1.6740 3.1777 Frc consts -- 2.5910 2.3928 4.7291 IR Inten -- 8.5973 0.7886 10.4849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.03 -0.04 -0.13 -0.03 -0.14 -0.11 -0.14 2 1 -0.12 -0.15 -0.08 0.10 0.13 0.06 0.09 0.42 0.04 3 6 0.04 -0.15 0.03 -0.04 0.13 -0.03 0.14 -0.11 0.14 4 1 -0.12 0.15 -0.08 0.10 -0.13 0.06 -0.09 0.42 -0.04 5 6 0.00 -0.08 0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 6 1 -0.04 0.03 -0.08 0.02 -0.02 0.06 0.02 -0.01 0.00 7 6 0.00 0.08 0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 8 1 -0.04 -0.03 -0.08 0.02 0.02 0.06 -0.02 -0.01 0.00 9 6 -0.02 -0.05 -0.02 0.02 0.05 0.03 0.13 0.07 0.15 10 6 -0.02 0.05 -0.02 0.02 -0.05 0.03 -0.13 0.07 -0.15 11 1 -0.06 -0.05 -0.03 0.04 0.06 0.02 -0.13 0.09 -0.23 12 1 -0.06 0.05 -0.03 0.04 -0.06 0.02 0.13 0.09 0.23 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 -0.05 0.04 0.01 0.00 0.05 0.02 0.00 0.02 19 1 0.23 0.24 -0.31 0.21 0.13 -0.42 -0.09 -0.04 0.28 20 1 -0.31 0.26 -0.18 -0.32 0.15 -0.25 0.15 -0.10 0.11 21 6 0.01 0.05 0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 22 1 0.23 -0.24 -0.31 0.21 -0.13 -0.42 0.09 -0.04 -0.28 23 1 -0.31 -0.26 -0.18 -0.32 -0.15 -0.25 -0.15 -0.10 -0.11 52 53 54 A A A Frequencies -- 1847.1575 1905.4985 3035.3360 Red. masses -- 12.7131 12.5299 1.0748 Frc consts -- 25.5570 26.8049 5.8342 IR Inten -- 555.1749 253.7020 11.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 6 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 7 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 14 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 15 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 16 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 17 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 19 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 20 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 22 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 23 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 55 56 57 A A A Frequencies -- 3052.4859 3102.2452 3115.5206 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8783 6.1823 6.2505 IR Inten -- 28.7588 3.3872 9.6728 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 19 1 0.17 -0.06 0.04 0.62 -0.25 0.21 -0.60 0.25 -0.21 20 1 -0.47 -0.21 0.44 0.06 0.04 -0.07 -0.11 -0.06 0.12 21 6 0.03 -0.02 -0.04 0.06 0.02 0.01 0.06 0.02 0.01 22 1 0.17 0.06 0.04 -0.62 -0.25 -0.21 -0.60 -0.25 -0.21 23 1 -0.47 0.21 0.44 -0.06 0.04 0.07 -0.11 0.06 0.12 58 59 60 A A A Frequencies -- 3173.7532 3184.8064 3195.2423 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4399 6.5047 6.5728 IR Inten -- 1.0071 7.1811 15.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 2 1 0.32 -0.32 0.46 0.24 -0.24 0.34 -0.15 0.14 -0.21 3 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 4 1 -0.32 -0.32 -0.46 0.24 0.24 0.34 0.15 0.14 0.21 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 -0.01 -0.01 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 -0.01 0.01 9 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 10 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 11 1 0.03 0.29 -0.03 0.06 0.50 -0.05 0.08 0.63 -0.06 12 1 -0.03 0.29 0.03 0.06 -0.50 -0.05 -0.08 0.63 0.06 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3201.7846 3266.0581 3279.1758 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8486 6.9613 IR Inten -- 13.4175 1.4693 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 6 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 9 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.48 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 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 1 and mass 1.00783 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 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 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 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.070912104.078822731.67883 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 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) 0.05740 0.04116 0.03171 Rotational constants (GHZ): 1.19593 0.85773 0.66067 1 imaginary frequencies ignored. Zero-point vibrational energy 476001.8 (Joules/Mol) 113.76717 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.50 156.87 195.26 232.42 261.23 (Kelvin) 321.64 342.42 524.05 585.35 596.11 759.68 804.51 852.29 865.24 902.97 1019.64 1054.02 1070.90 1100.61 1190.09 1206.06 1206.67 1257.12 1285.08 1291.75 1310.04 1377.01 1411.63 1418.18 1472.71 1477.17 1516.71 1537.80 1546.60 1603.37 1699.82 1707.32 1774.44 1823.81 1854.57 1895.08 1931.37 1971.07 2022.86 2057.63 2128.32 2192.70 2209.50 2241.01 2286.64 2657.64 2741.58 4367.17 4391.84 4463.43 4482.53 4566.32 4582.22 4597.24 4606.65 4699.12 4718.00 Zero-point correction= 0.181300 (Hartree/Particle) Thermal correction to Energy= 0.191651 Thermal correction to Enthalpy= 0.192595 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498011 Sum of electronic and thermal Energies= -612.487660 Sum of electronic and thermal Enthalpies= -612.486716 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.263 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.843 28.096 Vibration 1 0.596 1.976 4.696 Vibration 2 0.606 1.942 3.286 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.890 2.532 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.526 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192002D-66 -66.716695 -153.620866 Total V=0 0.473284D+17 16.675122 38.395888 Vib (Bot) 0.195004D-80 -80.709957 -185.841545 Vib (Bot) 1 0.388658D+01 0.589568 1.357530 Vib (Bot) 2 0.187887D+01 0.273897 0.630671 Vib (Bot) 3 0.149995D+01 0.176077 0.405433 Vib (Bot) 4 0.125089D+01 0.097220 0.223857 Vib (Bot) 5 0.110561D+01 0.043601 0.100395 Vib (Bot) 6 0.883495D+00 -0.053796 -0.123870 Vib (Bot) 7 0.824645D+00 -0.083733 -0.192802 Vib (Bot) 8 0.501802D+00 -0.299468 -0.689550 Vib (Bot) 9 0.435901D+00 -0.360612 -0.830340 Vib (Bot) 10 0.425637D+00 -0.370961 -0.854169 Vib (Bot) 11 0.303459D+00 -0.517901 -1.192510 Vib (Bot) 12 0.278180D+00 -0.555675 -1.279488 Vib (Bot) 13 0.254046D+00 -0.595087 -1.370239 Vib (Bot) 14 0.247947D+00 -0.605642 -1.394542 Vib (V=0) 0.480684D+03 2.681859 6.175210 Vib (V=0) 1 0.441861D+01 0.645286 1.485826 Vib (V=0) 2 0.244426D+01 0.388148 0.893743 Vib (V=0) 3 0.208109D+01 0.318292 0.732894 Vib (V=0) 4 0.184712D+01 0.266495 0.613628 Vib (V=0) 5 0.171341D+01 0.233862 0.538486 Vib (V=0) 6 0.151517D+01 0.180460 0.415525 Vib (V=0) 7 0.146439D+01 0.165655 0.381436 Vib (V=0) 8 0.120838D+01 0.082204 0.189282 Vib (V=0) 9 0.116333D+01 0.065704 0.151288 Vib (V=0) 10 0.115663D+01 0.063196 0.145513 Vib (V=0) 11 0.108488D+01 0.035383 0.081471 Vib (V=0) 12 0.107217D+01 0.030266 0.069689 Vib (V=0) 13 0.106084D+01 0.025649 0.059059 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105426D+07 6.022947 13.868348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009587 0.000004443 0.000011162 2 1 0.000001247 0.000001684 -0.000004534 3 6 0.000009081 -0.000004807 0.000011733 4 1 0.000001387 -0.000001645 -0.000004363 5 6 -0.000026174 0.000037568 -0.000006905 6 1 0.000005639 -0.000001585 0.000009658 7 6 -0.000025980 -0.000037030 -0.000006563 8 1 0.000005490 0.000001187 0.000009810 9 6 0.000003646 0.000002387 -0.000028544 10 6 0.000002613 -0.000002118 -0.000029087 11 1 0.000000979 -0.000000986 -0.000000230 12 1 0.000001000 0.000000698 -0.000000297 13 8 0.000013721 -0.000000164 0.000010831 14 6 -0.000016997 -0.000053165 -0.000014457 15 6 -0.000015474 0.000051588 -0.000014213 16 8 0.000024794 0.000068202 0.000016237 17 8 0.000024107 -0.000066446 0.000015988 18 6 0.000009638 -0.000005815 0.000009929 19 1 -0.000006948 -0.000006224 0.000007178 20 1 -0.000012347 0.000002868 -0.000005074 21 6 0.000011246 0.000005923 0.000009255 22 1 -0.000007464 0.000006334 0.000007185 23 1 -0.000012791 -0.000002895 -0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068202 RMS 0.000019173 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 --- -0.07852 0.00062 0.00266 0.00424 0.00574 Eigenvalues --- 0.00771 0.00891 0.01353 0.01811 0.02154 Eigenvalues --- 0.02576 0.02773 0.03702 0.04075 0.04185 Eigenvalues --- 0.04493 0.04551 0.05238 0.05269 0.05390 Eigenvalues --- 0.05953 0.06084 0.06470 0.07532 0.08637 Eigenvalues --- 0.09474 0.09630 0.11487 0.11625 0.13049 Eigenvalues --- 0.15124 0.15553 0.15886 0.18975 0.19022 Eigenvalues --- 0.22588 0.22775 0.24106 0.25517 0.26531 Eigenvalues --- 0.27925 0.27999 0.37044 0.37620 0.46227 Eigenvalues --- 0.50010 0.54239 0.60182 0.61796 0.73309 Eigenvalues --- 0.77412 0.77721 0.79015 0.81313 0.88321 Eigenvalues --- 0.93636 0.98676 1.05788 1.08951 1.21291 Eigenvalues --- 1.21410 1.73687 1.83189 Eigenvalue 1 is -7.85D-02 should be greater than 0.000000 Eigenvector: X5 X7 X10 X9 Z5 1 0.39379 0.39378 -0.37392 -0.37391 -0.31567 Z7 Z10 Z9 Y10 Y9 1 -0.31566 0.19102 0.19100 -0.10589 0.10587 Angle between quadratic step and forces= 79.09 degrees. Linear search not attempted -- first point. TrRot= 0.000075 0.000006 -0.000085 0.000001 0.000034 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.40894 0.00001 0.00000 0.00015 0.00018 -4.40876 Y1 1.32595 0.00000 0.00000 0.00001 0.00000 1.32596 Z1 -1.32491 0.00001 0.00000 0.00003 0.00009 -1.32481 X2 -5.42468 0.00000 0.00000 0.00041 0.00039 -5.42429 Y2 2.34274 0.00000 0.00000 -0.00001 -0.00002 2.34273 Z2 -2.79435 0.00000 0.00000 -0.00018 -0.00008 -2.79443 X3 -4.40886 0.00001 0.00000 0.00011 0.00014 -4.40872 Y3 -1.32611 0.00000 0.00000 0.00002 0.00001 -1.32609 Z3 -1.32488 0.00001 0.00000 0.00003 0.00010 -1.32479 X4 -5.42455 0.00000 0.00000 0.00034 0.00033 -5.42423 Y4 -2.34298 0.00000 0.00000 0.00006 0.00006 -2.34292 Z4 -2.79431 0.00000 0.00000 -0.00017 -0.00007 -2.79438 X5 0.78183 -0.00003 0.00000 -0.00014 -0.00013 0.78170 Y5 -1.32091 0.00004 0.00000 0.00002 0.00002 -1.32088 Z5 -2.10378 -0.00001 0.00000 0.00015 0.00004 -2.10374 X6 0.23951 0.00001 0.00000 -0.00017 -0.00022 0.23929 Y6 -2.53154 0.00000 0.00000 -0.00011 -0.00010 -2.53164 Z6 -3.65510 0.00001 0.00000 0.00028 0.00019 -3.65491 X7 0.78183 -0.00003 0.00000 -0.00017 -0.00017 0.78166 Y7 1.32090 -0.00004 0.00000 -0.00003 -0.00002 1.32088 Z7 -2.10381 -0.00001 0.00000 0.00015 0.00004 -2.10377 X8 0.23948 0.00001 0.00000 -0.00020 -0.00025 0.23922 Y8 2.53151 0.00000 0.00000 0.00008 0.00008 2.53159 Z8 -3.65513 0.00001 0.00000 0.00026 0.00017 -3.65496 X9 -2.66531 0.00000 0.00000 0.00012 0.00020 -2.66511 Y9 2.58367 0.00000 0.00000 0.00000 0.00000 2.58367 Z9 0.18902 -0.00003 0.00000 0.00007 0.00008 0.18909 X10 -2.66515 0.00000 0.00000 0.00003 0.00012 -2.66504 Y10 -2.58370 0.00000 0.00000 -0.00002 -0.00002 -2.58372 Z10 0.18906 -0.00003 0.00000 0.00008 0.00009 0.18915 X11 -2.42725 0.00000 0.00000 0.00013 0.00019 -2.42705 Y11 4.61533 0.00000 0.00000 0.00000 0.00000 4.61533 Z11 -0.00782 0.00000 0.00000 0.00013 0.00012 -0.00769 X12 -2.42700 0.00000 0.00000 0.00000 0.00008 -2.42692 Y12 -4.61535 0.00000 0.00000 -0.00003 -0.00003 -4.61538 Z12 -0.00772 0.00000 0.00000 0.00012 0.00012 -0.00760 X13 3.84719 0.00001 0.00000 0.00047 0.00057 3.84777 Y13 0.00003 0.00000 0.00000 0.00003 0.00004 0.00007 Z13 0.77038 0.00001 0.00000 -0.00037 -0.00059 0.76979 X14 2.80852 -0.00002 0.00000 0.00020 0.00026 2.80879 Y14 2.15166 -0.00005 0.00000 0.00000 0.00001 2.15168 Z14 -0.36654 -0.00001 0.00000 -0.00021 -0.00039 -0.36693 X15 2.80855 -0.00002 0.00000 0.00023 0.00029 2.80884 Y15 -2.15163 0.00005 0.00000 0.00002 0.00004 -2.15159 Z15 -0.36651 -0.00001 0.00000 -0.00019 -0.00037 -0.36688 X16 3.54671 0.00002 0.00000 0.00032 0.00039 3.54710 Y16 4.23799 0.00007 0.00000 0.00010 0.00012 4.23811 Z16 0.14597 0.00002 0.00000 -0.00043 -0.00064 0.14533 X17 3.54677 0.00002 0.00000 0.00036 0.00045 3.54722 Y17 -4.23794 -0.00007 0.00000 -0.00006 -0.00005 -4.23799 Z17 0.14601 0.00002 0.00000 -0.00039 -0.00059 0.14541 X18 -1.95480 0.00001 0.00000 -0.00040 -0.00023 -1.95503 Y18 -1.47239 -0.00001 0.00000 -0.00006 -0.00006 -1.47245 Z18 2.72904 0.00001 0.00000 0.00028 0.00026 2.72929 X19 -0.15019 -0.00001 0.00000 -0.00068 -0.00048 -0.15068 Y19 -2.23568 -0.00001 0.00000 -0.00027 -0.00027 -2.23595 Z19 3.38557 0.00001 0.00000 0.00079 0.00071 3.38628 X20 -3.36862 -0.00001 0.00000 -0.00094 -0.00072 -3.36935 Y20 -2.15548 0.00000 0.00000 0.00015 0.00014 -2.15534 Z20 4.08520 -0.00001 0.00000 -0.00016 -0.00013 4.08507 X21 -1.95486 0.00001 0.00000 -0.00037 -0.00021 -1.95507 Y21 1.47246 0.00001 0.00000 0.00001 0.00001 1.47247 Z21 2.72901 0.00001 0.00000 0.00028 0.00026 2.72926 X22 -0.15027 -0.00001 0.00000 -0.00065 -0.00046 -0.15074 Y22 2.23584 0.00001 0.00000 0.00019 0.00019 2.23603 Z22 3.38548 0.00001 0.00000 0.00083 0.00075 3.38623 X23 -3.36869 -0.00001 0.00000 -0.00093 -0.00072 -3.36940 Y23 2.15552 0.00000 0.00000 -0.00017 -0.00017 2.15535 Z23 4.08519 0.00000 0.00000 -0.00019 -0.00016 4.08503 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-3.738628D-08 Optimization completed. -- Stationary point found. 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 36 minutes 6.3 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 13:19:38 2012.