Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87751/Gau-23897.inp" -scrdir="/home/scan-user-1/run/87751/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23898. 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: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6483485.cx1b/rwf ----------------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity temperature=0.0001 ----------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100/1,3; 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=1,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.39765 -0.77902 -0.57927 C -1.31078 -1.36559 0.298 C -1.31078 1.36559 0.298 C -2.39765 0.77902 -0.57927 H -2.32469 -1.17503 -1.5977 H -3.35705 -1.14218 -0.18776 H -2.3247 1.17503 -1.5977 H -3.35705 1.14218 -0.18776 H -1.15798 2.44027 0.23193 H -1.15798 -2.44027 0.23193 C -0.93289 0.70166 1.46074 H -0.42655 1.2414 2.25643 C -0.93289 -0.70166 1.46074 H -0.42655 -1.2414 2.25643 O 2.06913 0. 0.37789 C 1.50825 -1.14181 -0.20678 O 1.93627 -2.24239 0.01613 C 1.50825 1.14181 -0.20678 O 1.93627 2.24239 0.01613 C 0.38208 -0.69695 -1.05687 H 0.00556 -1.34305 -1.83838 C 0.38208 0.69695 -1.05687 H 0.00556 1.34305 -1.83838 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 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731182 0.000000 4 C 1.558046 2.559349 1.514913 0.000000 5 H 1.095143 2.158242 3.328133 2.204734 0.000000 6 H 1.098001 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328134 2.158242 1.095143 2.350068 8 H 2.182833 3.272935 2.114967 1.098002 2.902271 9 H 3.543819 3.809496 1.087492 2.225883 4.216532 10 H 2.225884 1.087492 3.809496 3.543819 2.511885 11 C 2.915410 2.401727 1.391248 2.512604 3.848786 12 H 4.001071 3.378417 2.152378 3.484287 4.929138 13 C 2.512604 1.391247 2.401727 2.915410 3.393414 14 H 3.484287 2.152378 3.378417 4.001071 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368569 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368569 3.806414 2.872593 3.940356 4.689760 19 O 5.316609 4.862132 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992578 3.183315 2.801369 21 H 2.771086 2.509462 3.692375 3.444415 2.348669 22 C 3.183315 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692376 2.509461 2.771086 3.439298 6 7 8 9 10 6 H 0.000000 7 H 2.902270 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587865 0.000000 10 H 2.587865 4.216533 4.224450 4.880532 0.000000 11 C 3.463219 3.393414 2.964487 2.140887 3.381175 12 H 4.499265 4.296704 3.817297 2.463915 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817298 4.929139 4.499265 4.264769 2.463914 15 O 5.573867 4.958767 5.573867 4.048517 4.048517 16 C 4.865331 4.689761 5.374763 4.486927 2.997870 17 O 5.410293 5.695529 6.286187 5.616782 3.108079 18 C 5.374763 4.077646 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751271 3.439300 4.495341 4.466936 2.616084 22 C 4.256621 2.801370 3.864537 2.659312 3.724905 23 H 4.495340 2.348670 3.751271 2.616085 4.466936 11 12 13 14 15 11 C 0.000000 12 H 1.086655 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086655 0.000000 15 O 3.267571 3.361308 3.267571 3.361308 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406440 2.275263 18 C 2.988892 3.133801 3.483981 3.935795 1.400058 19 O 3.562700 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321729 21 H 3.993210 4.861435 3.489450 4.118798 3.312697 22 C 2.840337 3.453727 3.166007 3.922882 2.321729 23 H 3.489451 4.118799 3.993211 4.861436 3.312698 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283622 3.418434 0.000000 19 O 3.418434 4.484774 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479463 2.440332 1.393900 23 H 3.330876 4.474619 2.227260 2.824119 2.216784 21 22 23 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686105 1.081652 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 2.397653 0.779023 -0.579273 2 6 0 1.310783 1.365591 0.298002 3 6 0 1.310782 -1.365591 0.298001 4 6 0 2.397653 -0.779023 -0.579273 5 1 0 2.324694 1.175034 -1.597699 6 1 0 3.357049 1.142184 -0.187763 7 1 0 2.324695 -1.175034 -1.597699 8 1 0 3.357049 -1.142184 -0.187762 9 1 0 1.157984 -2.440266 0.231929 10 1 0 1.157984 2.440266 0.231930 11 6 0 0.932887 -0.701660 1.460740 12 1 0 0.426545 -1.241399 2.256427 13 6 0 0.932887 0.701660 1.460740 14 1 0 0.426545 1.241399 2.256427 15 8 0 -2.069133 0.000000 0.377888 16 6 0 -1.508245 1.141811 -0.206778 17 8 0 -1.936273 2.242387 0.016126 18 6 0 -1.508245 -1.141811 -0.206778 19 8 0 -1.936273 -2.242387 0.016126 20 6 0 -0.382077 0.696950 -1.056870 21 1 0 -0.005561 1.343053 -1.838380 22 6 0 -0.382077 -0.696950 -1.056870 23 1 0 -0.005561 -1.343052 -1.838381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240362 0.8479308 0.6468204 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3946209085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396491 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-12 3.46D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.90D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (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 -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20982 -10.20930 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06775 -0.05263 0.01827 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10575 0.12018 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30574 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44301 0.45574 0.46119 Alpha virt. eigenvalues -- 0.48474 0.49908 0.52369 0.54084 0.54215 Alpha virt. eigenvalues -- 0.55882 0.56260 0.57121 0.59321 0.61797 Alpha virt. eigenvalues -- 0.62010 0.63285 0.64371 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72980 0.75263 0.77413 Alpha virt. eigenvalues -- 0.77515 0.78682 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82950 0.83578 0.84458 0.85554 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87614 0.89297 0.90770 0.92061 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97264 0.99766 1.03092 Alpha virt. eigenvalues -- 1.04348 1.04436 1.07570 1.07804 1.08162 Alpha virt. eigenvalues -- 1.14984 1.15948 1.18246 1.19674 1.23772 Alpha virt. eigenvalues -- 1.24274 1.31780 1.35119 1.35613 1.37412 Alpha virt. eigenvalues -- 1.38489 1.40377 1.43686 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51635 1.52383 1.61579 1.63357 Alpha virt. eigenvalues -- 1.69150 1.71397 1.72031 1.73006 1.76317 Alpha virt. eigenvalues -- 1.77757 1.77916 1.79648 1.80460 1.82043 Alpha virt. eigenvalues -- 1.82444 1.84885 1.86003 1.86513 1.89835 Alpha virt. eigenvalues -- 1.92878 1.95324 1.96031 1.98626 2.01086 Alpha virt. eigenvalues -- 2.04069 2.05351 2.07172 2.08651 2.08802 Alpha virt. eigenvalues -- 2.13533 2.14461 2.22492 2.22563 2.26004 Alpha virt. eigenvalues -- 2.26710 2.29470 2.29544 2.31465 2.37113 Alpha virt. eigenvalues -- 2.37559 2.38755 2.41450 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52132 2.57987 2.58165 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69232 2.69763 Alpha virt. eigenvalues -- 2.72650 2.81364 2.83421 2.89753 2.92092 Alpha virt. eigenvalues -- 2.99345 3.03270 3.08489 3.14582 3.23704 Alpha virt. eigenvalues -- 4.03910 4.09596 4.10944 4.17769 4.30248 Alpha virt. eigenvalues -- 4.34200 4.40751 4.41732 4.50944 4.54866 Alpha virt. eigenvalues -- 4.55471 4.74081 4.93964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061486 0.372840 -0.031960 0.327543 0.364438 0.375146 2 C 0.372840 4.989169 -0.021646 -0.031960 -0.033839 -0.035593 3 C -0.031960 -0.021646 4.989170 0.372840 0.001400 0.001683 4 C 0.327543 -0.031960 0.372840 5.061486 -0.029474 -0.032123 5 H 0.364438 -0.033839 0.001400 -0.029474 0.587087 -0.037945 6 H 0.375146 -0.035593 0.001683 -0.032123 -0.037945 0.570696 7 H -0.029474 0.001400 -0.033840 0.364438 -0.009561 0.004235 8 H -0.032123 0.001683 -0.035593 0.375146 0.004235 -0.011447 9 H 0.004713 0.000226 0.364719 -0.045652 -0.000143 -0.000094 10 H -0.045652 0.364719 0.000226 0.004713 -0.001301 -0.000719 11 C -0.028377 -0.042795 0.546606 -0.031218 0.000743 0.001666 12 H -0.000087 0.005498 -0.047006 0.005057 0.000012 -0.000002 13 C -0.031218 0.546607 -0.042795 -0.028377 0.003594 -0.005810 14 H 0.005057 -0.047006 0.005498 -0.000087 -0.000151 -0.000088 15 O -0.000007 -0.002033 -0.002033 -0.000007 0.000000 0.000000 16 C 0.000739 -0.005494 0.000235 0.000133 0.000255 -0.000028 17 O 0.000089 -0.002603 0.000023 0.000000 0.000004 -0.000001 18 C 0.000133 0.000235 -0.005494 0.000739 -0.000019 0.000002 19 O 0.000000 0.000023 -0.002603 0.000089 0.000000 0.000000 20 C -0.012716 0.100465 -0.018687 -0.010337 -0.005199 0.002097 21 H -0.003130 -0.009851 0.000940 -0.000388 0.004548 0.000061 22 C -0.010337 -0.018687 0.100465 -0.012717 0.001201 0.000186 23 H -0.000388 0.000940 -0.009851 -0.003130 -0.000242 0.000014 7 8 9 10 11 12 1 C -0.029474 -0.032123 0.004713 -0.045652 -0.028377 -0.000087 2 C 0.001400 0.001683 0.000226 0.364719 -0.042795 0.005498 3 C -0.033840 -0.035593 0.364719 0.000226 0.546606 -0.047006 4 C 0.364438 0.375146 -0.045652 0.004713 -0.031218 0.005057 5 H -0.009561 0.004235 -0.000143 -0.001301 0.000743 0.000012 6 H 0.004235 -0.011447 -0.000094 -0.000719 0.001666 -0.000002 7 H 0.587087 -0.037945 -0.001301 -0.000143 0.003594 -0.000151 8 H -0.037945 0.570696 -0.000719 -0.000094 -0.005810 -0.000088 9 H -0.001301 -0.000719 0.559466 -0.000004 -0.038228 -0.006574 10 H -0.000143 -0.000094 -0.000004 0.559466 0.006670 -0.000121 11 C 0.003594 -0.005810 -0.038228 0.006670 4.896145 0.372195 12 H -0.000151 -0.000088 -0.006574 -0.000121 0.372195 0.557583 13 C 0.000743 0.001666 0.006670 -0.038228 0.512036 -0.045382 14 H 0.000012 -0.000002 -0.000121 -0.006575 -0.045382 -0.006160 15 O 0.000000 0.000000 0.000071 0.000071 0.003600 -0.000308 16 C -0.000019 0.000002 -0.000021 -0.000206 -0.000917 -0.000066 17 O 0.000000 0.000000 0.000000 0.002781 0.000145 0.000002 18 C 0.000255 -0.000028 -0.000206 -0.000021 -0.002574 0.001555 19 O 0.000004 -0.000001 0.002781 0.000000 -0.002288 0.000302 20 C 0.001201 0.000186 0.001414 -0.013621 -0.030011 -0.000077 21 H -0.000242 0.000014 -0.000042 -0.000242 0.000616 0.000007 22 C -0.005199 0.002097 -0.013621 0.001414 -0.003714 0.000663 23 H 0.004548 0.000061 -0.000242 -0.000042 0.000291 -0.000073 13 14 15 16 17 18 1 C -0.031218 0.005057 -0.000007 0.000739 0.000089 0.000133 2 C 0.546607 -0.047006 -0.002033 -0.005494 -0.002603 0.000235 3 C -0.042795 0.005498 -0.002033 0.000235 0.000023 -0.005494 4 C -0.028377 -0.000087 -0.000007 0.000133 0.000000 0.000739 5 H 0.003594 -0.000151 0.000000 0.000255 0.000004 -0.000019 6 H -0.005810 -0.000088 0.000000 -0.000028 -0.000001 0.000002 7 H 0.000743 0.000012 0.000000 -0.000019 0.000000 0.000255 8 H 0.001666 -0.000002 0.000000 0.000002 0.000000 -0.000028 9 H 0.006670 -0.000121 0.000071 -0.000021 0.000000 -0.000206 10 H -0.038228 -0.006575 0.000071 -0.000206 0.002781 -0.000021 11 C 0.512036 -0.045382 0.003600 -0.000917 0.000145 -0.002574 12 H -0.045382 -0.006160 -0.000308 -0.000066 0.000002 0.001555 13 C 4.896144 0.372195 0.003600 -0.002574 -0.002288 -0.000917 14 H 0.372195 0.557583 -0.000308 0.001555 0.000302 -0.000066 15 O 0.003600 -0.000308 8.360806 0.215500 -0.065073 0.215500 16 C -0.002574 0.001555 0.215500 4.305775 0.610118 -0.025550 17 O -0.002288 0.000302 -0.065073 0.610118 7.984688 0.000059 18 C -0.000917 -0.000066 0.215500 -0.025550 0.000059 4.305775 19 O 0.000145 0.000002 -0.065073 0.000059 -0.000027 0.610118 20 C -0.003714 0.000663 -0.099408 0.325411 -0.074188 -0.030405 21 H 0.000291 -0.000073 0.002655 -0.026624 0.000416 0.003713 22 C -0.030011 -0.000077 -0.099408 -0.030405 0.003665 0.325411 23 H 0.000616 0.000007 0.002655 0.003713 -0.000034 -0.026624 19 20 21 22 23 1 C 0.000000 -0.012716 -0.003130 -0.010337 -0.000388 2 C 0.000023 0.100465 -0.009851 -0.018687 0.000940 3 C -0.002603 -0.018687 0.000940 0.100465 -0.009851 4 C 0.000089 -0.010337 -0.000388 -0.012717 -0.003130 5 H 0.000000 -0.005199 0.004548 0.001201 -0.000242 6 H 0.000000 0.002097 0.000061 0.000186 0.000014 7 H 0.000004 0.001201 -0.000242 -0.005199 0.004548 8 H -0.000001 0.000186 0.000014 0.002097 0.000061 9 H 0.002781 0.001414 -0.000042 -0.013621 -0.000242 10 H 0.000000 -0.013621 -0.000242 0.001414 -0.000042 11 C -0.002288 -0.030011 0.000616 -0.003714 0.000291 12 H 0.000302 -0.000077 0.000007 0.000663 -0.000073 13 C 0.000145 -0.003714 0.000291 -0.030011 0.000616 14 H 0.000002 0.000663 -0.000073 -0.000077 0.000007 15 O -0.065073 -0.099408 0.002655 -0.099408 0.002655 16 C 0.000059 0.325411 -0.026624 -0.030405 0.003713 17 O -0.000027 -0.074188 0.000416 0.003665 -0.000034 18 C 0.610118 -0.030405 0.003713 0.325411 -0.026624 19 O 7.984688 0.003665 -0.000034 -0.074188 0.000416 20 C 0.003665 5.396918 0.356145 0.368608 -0.030389 21 H -0.000034 0.356145 0.527656 -0.030389 -0.002599 22 C -0.074188 0.368608 -0.030389 5.396919 0.356145 23 H 0.000416 -0.030389 -0.002599 0.356145 0.527656 Mulliken charges: 1 1 C -0.286716 2 C -0.132297 3 C -0.132297 4 C -0.286716 5 H 0.150356 6 H 0.168065 7 H 0.150356 8 H 0.168065 9 H 0.166907 10 H 0.166907 11 C -0.112994 12 H 0.163219 13 C -0.112993 14 H 0.163219 15 O -0.470799 16 C 0.628408 17 O -0.458078 18 C 0.628408 19 O -0.458078 20 C -0.228022 21 H 0.176551 22 C -0.228022 23 H 0.176551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031705 2 C 0.034610 3 C 0.034610 4 C 0.031705 11 C 0.050226 13 C 0.050226 15 O -0.470799 16 C 0.628408 17 O -0.458078 18 C 0.628408 19 O -0.458078 20 C -0.051471 22 C -0.051471 APT charges: 1 1 C 0.074711 2 C 0.114378 3 C 0.114377 4 C 0.074711 5 H -0.020096 6 H -0.024371 7 H -0.020096 8 H -0.024371 9 H 0.003895 10 H 0.003895 11 C -0.096383 12 H 0.048092 13 C -0.096383 14 H 0.048092 15 O -0.751877 16 C 1.079469 17 O -0.706617 18 C 1.079468 19 O -0.706617 20 C -0.140704 21 H 0.043565 22 C -0.140703 23 H 0.043565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030244 2 C 0.118273 3 C 0.118272 4 C 0.030244 11 C -0.048291 13 C -0.048291 15 O -0.751877 16 C 1.079469 17 O -0.706617 18 C 1.079468 19 O -0.706617 20 C -0.097139 22 C -0.097138 Electronic spatial extent (au): = 1919.6769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9138 Y= 0.0000 Z= -1.5529 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1646 YY= -82.0842 ZZ= -69.1622 XY= 0.0000 XZ= 0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6943 YY= -4.6139 ZZ= 8.3082 XY= 0.0000 XZ= 0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7905 YYY= 0.0000 ZZZ= 1.7469 XYY= 27.6169 XXY= 0.0000 XXZ= -9.5760 XZZ= -7.9235 YZZ= 0.0000 YYZ= -1.0106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3277 YYYY= -846.9608 ZZZZ= -371.7426 XXXY= 0.0000 XXXZ= 3.5663 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.3885 ZZZY= 0.0000 XXYY= -393.3889 XXZZ= -282.7458 YYZZ= -183.2081 XXYZ= 0.0000 YYXZ= -1.2229 ZZXY= 0.0000 N-N= 8.133946209085D+02 E-N=-3.054161070070D+03 KE= 6.071008018820D+02 Exact polarizability: 116.712 0.000 120.940 1.885 0.000 93.073 Approx polarizability: 182.073 0.000 232.721 16.710 0.000 170.761 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 --- -446.4007 -14.2704 -0.0007 -0.0006 -0.0005 4.3160 Low frequencies --- 10.9477 59.6339 118.4179 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2512047 23.7560513 7.2704792 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 -- -446.4002 59.6199 118.3972 Red. masses -- 7.5725 4.5245 6.0293 Frc consts -- 0.8891 0.0095 0.0498 IR Inten -- 1.4646 1.2873 0.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 2 6 0.28 0.09 0.24 0.05 0.03 -0.14 -0.18 0.02 -0.08 3 6 0.28 -0.09 0.24 -0.05 0.03 0.14 0.18 0.02 0.08 4 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 5 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 6 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 7 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 8 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 9 1 0.17 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 10 1 0.17 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 11 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 12 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 13 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 14 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 15 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 17 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 18 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 19 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 20 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 21 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 23 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 4 5 6 A A A Frequencies -- 126.2302 164.5956 175.5845 Red. masses -- 6.9849 4.8806 15.1527 Frc consts -- 0.0656 0.0779 0.2752 IR Inten -- 4.0371 0.0026 2.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.14 0.05 0.08 0.00 0.00 0.02 2 6 0.14 0.00 0.05 0.23 0.13 0.12 -0.02 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 0.13 -0.12 -0.02 0.00 0.00 4 6 0.05 0.00 -0.06 -0.14 0.05 -0.08 0.00 0.00 0.02 5 1 -0.06 0.00 -0.06 0.24 0.18 0.13 0.02 0.00 0.02 6 1 0.09 0.00 -0.17 0.19 -0.16 0.15 -0.01 0.00 0.04 7 1 -0.06 0.00 -0.06 -0.24 0.18 -0.13 0.02 0.00 0.02 8 1 0.09 0.00 -0.17 -0.19 -0.16 -0.15 -0.01 0.00 0.04 9 1 0.15 -0.01 0.08 -0.25 0.13 -0.09 0.01 -0.01 0.01 10 1 0.15 0.01 0.08 0.25 0.13 0.09 0.01 0.01 0.01 11 6 0.26 0.00 0.09 -0.07 0.11 -0.04 -0.05 0.00 -0.01 12 1 0.36 0.00 0.15 -0.11 0.13 -0.05 -0.07 0.00 -0.02 13 6 0.26 0.00 0.09 0.07 0.11 0.04 -0.05 0.00 -0.01 14 1 0.36 0.00 0.15 0.11 0.13 0.05 -0.07 0.00 -0.02 15 8 -0.20 0.00 -0.08 0.00 -0.07 0.00 0.53 0.00 0.55 16 6 -0.12 -0.01 -0.01 0.04 -0.07 -0.02 0.08 -0.02 0.06 17 8 -0.21 -0.01 -0.15 0.08 -0.07 0.03 -0.26 -0.08 -0.30 18 6 -0.12 0.01 -0.01 -0.04 -0.07 0.02 0.08 0.02 0.06 19 8 -0.21 0.01 -0.15 -0.08 -0.07 -0.03 -0.26 0.08 -0.30 20 6 0.03 0.00 0.17 -0.05 -0.10 -0.08 0.00 0.00 -0.03 21 1 0.06 -0.01 0.17 0.02 -0.12 -0.06 -0.09 -0.02 -0.09 22 6 0.03 0.00 0.17 0.05 -0.10 0.08 0.00 0.00 -0.03 23 1 0.06 0.01 0.17 -0.02 -0.12 0.06 -0.09 0.02 -0.09 7 8 9 A A A Frequencies -- 208.2409 242.1190 365.1751 Red. masses -- 1.9776 3.9003 3.2781 Frc consts -- 0.0505 0.1347 0.2576 IR Inten -- 1.0707 2.7842 0.1449 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 2 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 3 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 4 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 5 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 6 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 7 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 8 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 9 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 10 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 11 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 12 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 13 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 14 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 15 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 16 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 17 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 18 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 20 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 21 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 22 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 23 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 10 11 12 A A A Frequencies -- 409.0027 414.8835 537.5279 Red. masses -- 9.2033 6.2789 4.5704 Frc consts -- 0.9071 0.6368 0.7781 IR Inten -- 7.9909 1.1015 0.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 -0.04 -0.08 0.02 0.15 0.16 -0.11 2 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 0.13 -0.03 -0.08 3 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.08 4 6 0.05 0.00 0.07 0.04 -0.08 -0.02 -0.15 0.16 0.11 5 1 0.20 0.00 0.05 -0.02 -0.06 0.03 0.11 0.10 -0.13 6 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 0.21 0.10 -0.18 7 1 0.20 0.00 0.05 0.02 -0.06 -0.03 -0.11 0.10 0.13 8 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 -0.21 0.10 0.18 9 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 0.06 -0.05 -0.08 10 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 -0.06 -0.05 0.08 11 6 0.06 0.00 -0.02 0.11 -0.02 0.03 0.06 -0.16 0.20 12 1 0.10 0.02 0.01 0.23 -0.07 0.07 0.23 -0.06 0.38 13 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 -0.06 -0.16 -0.20 14 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 -0.23 -0.06 -0.38 15 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 0.03 0.00 16 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 0.01 0.02 0.00 17 8 0.25 0.22 -0.24 -0.03 0.06 0.14 -0.03 0.00 0.02 18 6 -0.08 -0.02 0.09 0.12 0.07 0.13 -0.01 0.02 0.00 19 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 0.03 0.00 -0.02 20 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 0.02 -0.02 -0.01 21 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 0.04 -0.04 -0.02 22 6 -0.18 0.02 0.07 0.25 -0.03 0.29 -0.02 -0.02 0.01 23 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 -0.04 -0.04 0.02 13 14 15 A A A Frequencies -- 552.3278 593.2001 600.5030 Red. masses -- 3.0939 6.0076 4.7755 Frc consts -- 0.5561 1.2455 1.0146 IR Inten -- 0.4111 0.1655 5.8964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 -0.16 0.06 0.13 -0.03 -0.04 0.01 2 6 0.07 0.05 0.10 -0.02 0.31 -0.01 0.01 0.02 0.06 3 6 -0.07 0.05 -0.10 -0.02 -0.31 -0.01 -0.01 0.02 -0.06 4 6 0.02 -0.08 -0.02 -0.16 -0.06 0.13 0.03 -0.04 -0.01 5 1 -0.21 -0.09 0.03 0.08 -0.04 0.07 -0.15 -0.05 0.02 6 1 0.06 -0.06 -0.19 -0.13 -0.11 0.21 0.01 0.00 -0.12 7 1 0.21 -0.09 -0.03 0.08 0.04 0.07 0.15 -0.05 -0.02 8 1 -0.06 -0.06 0.19 -0.13 0.11 0.21 -0.01 0.00 0.12 9 1 -0.05 0.04 0.02 -0.12 -0.30 -0.01 0.00 0.01 0.04 10 1 0.05 0.04 -0.02 -0.12 0.30 -0.01 0.00 0.01 -0.04 11 6 0.23 0.04 0.03 0.10 -0.03 -0.21 0.08 0.05 -0.03 12 1 0.48 -0.04 0.13 0.06 0.21 -0.07 0.17 -0.01 -0.01 13 6 -0.23 0.04 -0.03 0.10 0.03 -0.21 -0.08 0.05 0.03 14 1 -0.48 -0.04 -0.13 0.06 -0.21 -0.07 -0.17 -0.01 0.01 15 8 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 0.13 0.00 16 6 0.01 -0.03 0.05 0.05 -0.08 0.05 0.15 0.11 -0.08 17 8 0.04 0.00 -0.05 0.01 -0.09 -0.02 -0.15 -0.06 0.10 18 6 -0.01 -0.03 -0.05 0.05 0.08 0.05 -0.15 0.11 0.08 19 8 -0.04 0.00 0.05 0.01 0.09 -0.02 0.15 -0.06 -0.10 20 6 -0.02 0.04 0.06 0.05 -0.03 0.05 0.20 -0.12 -0.02 21 1 0.00 0.15 0.16 0.11 0.04 0.14 0.40 -0.33 -0.10 22 6 0.02 0.04 -0.06 0.05 0.03 0.05 -0.20 -0.12 0.02 23 1 0.00 0.15 -0.16 0.11 -0.04 0.14 -0.40 -0.33 0.10 16 17 18 A A A Frequencies -- 625.2065 717.7705 730.6635 Red. masses -- 9.3268 8.0407 4.0786 Frc consts -- 2.1480 2.4407 1.2829 IR Inten -- 3.6326 22.5219 17.4731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 2 6 0.02 0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 -0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.05 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 5 1 0.00 -0.03 0.02 -0.04 0.02 0.03 -0.01 -0.01 -0.01 6 1 -0.02 -0.04 0.02 0.02 0.00 -0.02 0.01 0.02 -0.03 7 1 0.00 0.03 0.02 0.04 0.02 -0.03 -0.01 0.01 -0.01 8 1 -0.02 0.04 0.02 -0.02 0.00 0.02 0.01 -0.02 -0.03 9 1 0.11 -0.16 0.09 0.12 -0.03 0.11 -0.15 0.03 -0.09 10 1 0.11 0.16 0.09 -0.12 -0.03 -0.11 -0.15 -0.03 -0.09 11 6 0.02 0.00 -0.08 -0.02 0.03 -0.02 0.03 0.00 0.00 12 1 0.06 0.09 0.00 -0.03 0.03 -0.03 -0.19 0.04 -0.12 13 6 0.02 0.00 -0.08 0.02 0.03 0.02 0.03 0.00 0.00 14 1 0.06 -0.09 0.00 0.03 0.03 0.03 -0.19 -0.04 -0.12 15 8 0.22 0.00 -0.09 0.00 0.10 0.00 0.06 0.00 0.15 16 6 -0.04 0.33 -0.08 -0.12 0.04 0.27 -0.21 -0.06 -0.23 17 8 -0.10 0.35 0.07 -0.10 0.18 0.00 0.07 -0.02 0.05 18 6 -0.04 -0.33 -0.08 0.12 0.04 -0.27 -0.21 0.06 -0.23 19 8 -0.10 -0.35 0.07 0.10 0.18 0.00 0.07 0.02 0.05 20 6 0.01 0.05 0.07 -0.14 -0.35 0.14 0.04 -0.01 0.06 21 1 0.26 -0.22 -0.04 0.01 -0.29 0.28 0.44 0.04 0.30 22 6 0.01 -0.05 0.07 0.14 -0.35 -0.14 0.04 0.01 0.06 23 1 0.26 0.22 -0.04 -0.01 -0.29 -0.28 0.44 -0.04 0.30 19 20 21 A A A Frequencies -- 746.8191 759.7154 814.1566 Red. masses -- 1.2802 8.4121 1.2302 Frc consts -- 0.4207 2.8606 0.4804 IR Inten -- 15.4789 1.8895 30.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 -0.04 2 6 0.01 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.01 3 6 0.01 -0.03 0.00 0.02 0.00 0.02 0.01 0.05 -0.01 4 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.05 0.03 -0.04 5 1 0.03 -0.01 0.00 0.06 0.01 0.00 0.27 0.20 0.02 6 1 -0.01 -0.01 0.02 -0.08 0.01 0.10 -0.11 -0.21 0.29 7 1 0.03 0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 0.02 8 1 -0.01 0.01 0.02 0.08 0.01 -0.10 -0.11 0.21 0.29 9 1 0.40 -0.11 0.25 0.00 0.00 -0.01 0.10 0.04 0.02 10 1 0.40 0.11 0.25 0.00 0.00 0.01 0.10 -0.04 0.02 11 6 -0.06 0.01 -0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.01 12 1 0.41 -0.06 0.23 -0.07 0.00 -0.01 0.13 -0.08 0.03 13 6 -0.06 -0.01 -0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 14 1 0.41 0.06 0.23 0.07 0.00 0.01 0.13 0.08 0.03 15 8 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 -0.04 -0.02 -0.04 0.38 0.05 0.32 0.02 0.01 0.02 17 8 0.02 -0.01 0.01 -0.08 -0.06 -0.09 -0.01 0.00 0.00 18 6 -0.04 0.02 -0.04 -0.38 0.05 -0.32 0.02 -0.01 0.02 19 8 0.02 0.01 0.01 0.08 -0.06 0.09 -0.01 0.00 0.00 20 6 0.01 0.02 0.00 -0.13 0.05 -0.21 -0.02 -0.02 -0.01 21 1 -0.14 -0.01 -0.11 -0.28 0.11 -0.23 0.35 0.10 0.28 22 6 0.01 -0.02 0.00 0.13 0.05 0.21 -0.02 0.02 -0.01 23 1 -0.14 0.01 -0.11 0.28 0.11 0.23 0.35 -0.10 0.28 22 23 24 A A A Frequencies -- 838.8316 847.1054 863.5559 Red. masses -- 2.7043 1.5542 1.3119 Frc consts -- 1.1211 0.6571 0.5764 IR Inten -- 0.7331 0.5591 20.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 0.01 2 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 -0.05 0.02 0.00 3 6 0.05 0.11 -0.05 0.02 0.07 0.02 -0.05 -0.02 0.00 4 6 -0.08 0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 0.01 5 1 -0.32 -0.40 0.07 0.11 -0.01 -0.01 -0.14 -0.17 -0.06 6 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 0.08 0.25 -0.20 7 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 -0.14 0.17 -0.06 8 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 0.08 -0.25 -0.20 9 1 0.26 0.09 -0.12 -0.46 0.16 -0.33 -0.14 -0.01 -0.03 10 1 0.26 -0.09 -0.12 0.46 0.16 0.33 -0.14 0.01 -0.03 11 6 0.04 0.01 -0.07 0.05 -0.04 0.09 -0.04 -0.01 -0.01 12 1 0.05 -0.04 -0.10 -0.26 0.02 -0.06 0.27 -0.03 0.17 13 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 -0.04 0.01 -0.01 14 1 0.05 0.04 -0.10 0.26 0.02 0.06 0.27 0.03 0.17 15 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.01 -0.03 21 1 0.08 0.04 0.08 0.00 -0.04 0.00 0.34 0.13 0.27 22 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.01 -0.03 23 1 0.08 -0.04 0.08 0.00 -0.04 0.00 0.34 -0.13 0.27 25 26 27 A A A Frequencies -- 893.8463 902.4168 915.5614 Red. masses -- 8.3396 3.5764 2.5716 Frc consts -- 3.9258 1.7160 1.2701 IR Inten -- 4.6230 135.8899 12.9522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 2 6 0.00 0.00 0.00 -0.04 0.05 0.01 0.08 -0.10 -0.01 3 6 0.00 0.00 0.00 0.04 0.05 -0.01 -0.08 -0.10 0.01 4 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 5 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.13 0.21 0.14 6 1 0.00 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 7 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 8 1 0.00 -0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 9 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 10 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 11 6 -0.03 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 12 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.20 0.21 13 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 14 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.20 -0.21 15 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 17 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 18 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 19 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 20 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 21 1 -0.29 -0.14 0.22 -0.49 -0.02 -0.25 0.18 0.20 0.29 22 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 23 1 -0.29 0.14 0.22 0.49 -0.02 0.25 -0.18 0.20 -0.29 28 29 30 A A A Frequencies -- 939.0080 983.4169 988.9310 Red. masses -- 1.4690 1.7906 1.2807 Frc consts -- 0.7632 1.0203 0.7380 IR Inten -- 0.3232 5.7388 4.2222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 2 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 3 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 4 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 5 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 6 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 7 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 8 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 9 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 10 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 11 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 12 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 13 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 14 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 15 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 16 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.06 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 22 6 -0.06 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 23 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 31 32 33 A A A Frequencies -- 1024.4116 1029.1392 1052.9602 Red. masses -- 1.6603 2.6707 1.8137 Frc consts -- 1.0266 1.6666 1.1848 IR Inten -- 1.7123 2.4667 7.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 2 6 -0.04 -0.07 -0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 3 6 0.04 -0.07 0.02 0.05 0.13 0.04 0.08 0.02 0.05 4 6 -0.04 0.03 0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 5 1 0.16 0.02 -0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 6 1 -0.02 0.03 0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 7 1 -0.16 0.02 0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 8 1 0.02 0.03 -0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 9 1 -0.44 0.02 -0.26 -0.25 0.17 0.24 -0.21 0.07 -0.16 10 1 0.44 0.02 0.26 -0.25 -0.17 0.24 0.21 0.07 0.16 11 6 0.00 0.05 -0.10 0.01 0.10 -0.13 -0.05 0.00 0.03 12 1 0.37 -0.05 0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 13 6 0.00 0.05 0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 14 1 -0.37 -0.05 -0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 21 1 0.10 0.05 0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 22 6 0.03 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.04 23 1 -0.10 0.05 -0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 34 35 36 A A A Frequencies -- 1063.0108 1083.9814 1114.5648 Red. masses -- 1.2491 2.4707 1.7499 Frc consts -- 0.8316 1.7104 1.2807 IR Inten -- 6.4716 35.3433 0.7705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 2 6 0.04 0.00 0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.06 3 6 0.04 0.00 0.01 0.03 0.00 0.02 -0.04 0.01 0.06 4 6 -0.01 -0.01 0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 5 1 -0.03 0.07 0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 6 1 0.03 -0.08 -0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 7 1 -0.03 -0.07 0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 8 1 0.03 0.08 -0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 9 1 -0.12 0.03 -0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 10 1 -0.12 -0.03 -0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 11 6 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 12 1 0.05 0.02 0.03 -0.01 -0.01 0.01 -0.03 0.44 0.15 13 6 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 14 1 0.05 -0.02 0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.15 15 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 0.01 0.11 0.09 -0.13 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 -0.03 0.01 0.01 -0.11 0.09 0.13 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 20 6 0.03 0.07 -0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 21 1 -0.31 0.56 0.21 -0.54 0.28 0.19 0.00 -0.02 -0.01 22 6 0.03 -0.07 -0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 23 1 -0.31 -0.56 0.21 0.54 0.28 -0.19 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1187.0459 1192.3864 1236.3286 Red. masses -- 1.1896 1.0425 1.1241 Frc consts -- 0.9877 0.8733 1.0123 IR Inten -- 1.0513 2.1147 18.9608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 2 6 0.03 0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 3 6 -0.03 0.04 0.06 0.00 0.00 -0.02 0.04 0.01 0.03 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 5 1 -0.03 0.06 0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 6 1 -0.04 0.11 0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 7 1 0.03 0.06 -0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 8 1 0.04 0.11 -0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 9 1 -0.28 0.05 0.46 0.25 -0.02 -0.32 -0.02 0.03 -0.12 10 1 0.28 0.05 -0.46 0.25 0.02 -0.32 -0.02 -0.03 -0.12 11 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 12 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 -0.02 0.18 0.10 13 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 14 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 21 1 0.03 0.01 0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 23 1 -0.03 0.01 -0.03 0.06 0.02 0.01 -0.08 -0.04 0.00 40 41 42 A A A Frequencies -- 1266.9052 1291.2644 1319.0045 Red. masses -- 7.5883 1.0896 1.9978 Frc consts -- 7.1760 1.0704 2.0479 IR Inten -- 254.2571 1.4138 3.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.04 -0.01 0.04 -0.06 0.13 0.04 2 6 0.01 0.01 -0.03 0.02 0.00 0.02 0.07 -0.02 -0.08 3 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 4 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 -0.06 -0.13 0.04 5 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 0.24 -0.42 -0.19 6 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 0.16 -0.29 -0.13 7 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 0.24 0.42 -0.19 8 1 0.11 0.18 -0.09 0.18 0.49 -0.13 0.16 0.29 -0.13 9 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 0.04 0.01 0.03 10 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 11 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.06 0.06 12 1 0.02 -0.09 -0.04 0.01 0.03 0.02 -0.05 0.15 0.12 13 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.06 0.06 14 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 -0.05 -0.15 0.12 15 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 17 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 18 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 19 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 20 6 -0.14 0.07 0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 0.13 -0.06 -0.02 22 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 23 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 0.13 0.06 -0.02 43 44 45 A A A Frequencies -- 1340.4277 1371.6794 1407.3607 Red. masses -- 1.8412 1.3191 1.5863 Frc consts -- 1.9491 1.4623 1.8512 IR Inten -- 0.5745 0.4825 2.6941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 2 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 3 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 4 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 5 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 6 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 7 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 8 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 9 1 0.01 0.00 0.00 -0.19 -0.01 0.27 -0.18 0.05 0.31 10 1 -0.01 0.00 0.00 0.19 -0.01 -0.27 0.18 0.05 -0.31 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 12 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 13 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 14 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.03 0.02 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 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 21 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 22 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 23 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1436.8041 1482.4192 1516.1251 Red. masses -- 3.0472 1.9512 1.1119 Frc consts -- 3.7063 2.5263 1.5059 IR Inten -- 26.3602 3.3293 3.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 0.04 -0.01 -0.03 -0.04 0.03 2 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 3 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 0.01 0.02 4 6 0.00 0.07 0.00 0.01 -0.04 -0.01 0.03 -0.04 -0.03 5 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 6 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 7 1 -0.09 -0.22 0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 8 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 9 1 -0.22 -0.03 0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 10 1 -0.22 0.03 0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 11 6 -0.01 0.07 0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 12 1 -0.01 -0.10 -0.07 0.08 -0.21 -0.23 -0.01 0.07 0.02 13 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 14 1 -0.01 0.10 -0.07 0.08 0.21 -0.23 0.01 0.07 -0.02 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 20 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 21 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 22 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 23 1 0.35 0.15 -0.18 0.06 0.03 -0.07 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1535.4349 1558.0095 1589.4256 Red. masses -- 1.3576 2.5880 3.3584 Frc consts -- 1.8857 3.7012 4.9987 IR Inten -- 7.9327 3.1934 9.4468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 2 6 0.01 0.03 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 3 6 0.01 -0.03 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 4 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 5 1 0.42 0.23 0.08 -0.42 -0.08 0.00 0.25 0.02 -0.04 6 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 7 1 0.42 -0.23 0.08 -0.42 0.08 0.00 -0.25 0.02 0.04 8 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 9 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 10 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 11 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 12 1 0.02 -0.08 -0.08 0.03 -0.21 -0.19 0.00 -0.44 -0.11 13 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 14 1 0.02 0.08 -0.08 0.03 0.21 -0.19 0.00 -0.44 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.06 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 21 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 22 6 0.00 0.06 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 23 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1853.8700 1913.3623 3034.5709 Red. masses -- 12.7584 12.5315 1.0700 Frc consts -- 25.8347 27.0300 5.8056 IR Inten -- 570.0522 271.4122 16.8881 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 -0.05 -0.02 -0.01 2 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 6 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 7 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 8 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 9 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 10 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 16 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 17 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 18 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 19 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 20 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 23 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.7057 3075.9523 3095.2191 Red. masses -- 1.0664 1.0948 1.0977 Frc consts -- 5.8476 6.1030 6.1961 IR Inten -- 35.8763 9.0053 30.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 5 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 6 1 0.57 0.20 0.25 0.16 0.06 0.06 0.23 0.09 0.08 7 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 8 1 0.57 -0.20 0.25 -0.16 0.06 -0.06 0.23 -0.09 0.08 9 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 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 0.00 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4941 3189.8724 3200.7302 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4930 6.5265 6.5932 IR Inten -- 1.6662 1.0452 10.2068 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.08 0.53 0.03 0.10 0.64 0.04 0.07 0.45 0.03 10 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 11 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 12 1 -0.21 -0.23 0.33 -0.13 -0.14 0.20 0.25 0.27 -0.40 13 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 14 1 0.21 -0.23 -0.33 -0.13 0.14 0.20 -0.25 0.27 0.40 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 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 8 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 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3212.1936 3250.8275 3265.2006 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6702 6.7831 6.9031 IR Inten -- 5.6746 0.8482 0.6252 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 10 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 0.32 0.48 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 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 8 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 -0.02 -0.04 0.04 0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 22 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 23 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 ------------------- - Thermochemistry - ------------------- Temperature 0.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1474.418132128.406322790.17378 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22404 0.84793 0.64682 1 imaginary frequencies ignored. Zero-point vibrational energy 475881.1 (Joules/Mol) 113.73830 (Kcal/Mol) Vibrational temperatures: 85.78 170.35 181.62 236.82 252.63 (Kelvin) 299.61 348.35 525.40 588.46 596.92 773.38 794.68 853.48 863.99 899.53 1032.71 1051.26 1074.50 1093.06 1171.39 1206.89 1218.79 1242.46 1286.04 1298.37 1317.29 1351.02 1414.92 1422.85 1473.90 1480.70 1514.97 1529.43 1559.61 1603.61 1707.89 1715.58 1778.80 1822.79 1857.84 1897.75 1928.57 1973.54 2024.88 2067.24 2132.87 2181.36 2209.15 2241.63 2286.83 2667.30 2752.90 4366.07 4389.28 4425.60 4453.32 4583.21 4589.51 4605.13 4621.62 4677.21 4697.89 Zero-point correction= 0.181254 (Hartree/Particle) Thermal correction to Energy= 0.181254 Thermal correction to Enthalpy= 0.181254 Thermal correction to Gibbs Free Energy= 0.181254 Sum of electronic and zero-point Energies= -612.502143 Sum of electronic and thermal Energies= -612.502143 Sum of electronic and thermal Enthalpies= -612.502143 Sum of electronic and thermal Free Energies= -612.502143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.738 5.962 -46.513 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -32.625 Rotational 0.000 2.981 -13.888 Vibrational 113.738 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -11.902424 -27.406344 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.608455D-08 -8.215771 -18.917513 Rotational 0.205754D-03 -3.686653 -8.488831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014631 -0.000067015 -0.000102957 2 6 0.000034197 -0.000015764 0.000177995 3 6 0.000034068 0.000015448 0.000178365 4 6 -0.000014758 0.000067055 -0.000102850 5 1 0.000011228 0.000008864 -0.000002517 6 1 -0.000010912 0.000005664 0.000012958 7 1 0.000011233 -0.000008859 -0.000002566 8 1 -0.000010697 -0.000005720 0.000012896 9 1 -0.000006545 -0.000000757 -0.000010011 10 1 -0.000006635 0.000000839 -0.000010028 11 6 -0.000068251 -0.000108805 -0.000066035 12 1 0.000008475 -0.000000690 -0.000003220 13 6 -0.000068262 0.000109049 -0.000065686 14 1 0.000008475 0.000000696 -0.000003212 15 8 -0.000023913 0.000000027 0.000000741 16 6 0.000031308 -0.000002777 -0.000005266 17 8 0.000000782 -0.000008788 0.000008601 18 6 0.000031391 0.000002803 -0.000005257 19 8 0.000000764 0.000008767 0.000008594 20 6 0.000026668 0.000071906 -0.000015738 21 1 -0.000000251 -0.000010801 0.000005485 22 6 0.000026454 -0.000071983 -0.000015884 23 1 -0.000000186 0.000010842 0.000005591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178365 RMS 0.000047490 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 --- -0.07688 0.00072 0.00304 0.00386 0.00428 Eigenvalues --- 0.00796 0.01031 0.01406 0.01749 0.02212 Eigenvalues --- 0.02648 0.02662 0.03612 0.04080 0.04203 Eigenvalues --- 0.04426 0.04572 0.05280 0.05292 0.05417 Eigenvalues --- 0.05975 0.06125 0.06390 0.07501 0.08908 Eigenvalues --- 0.09582 0.09648 0.11524 0.11835 0.13017 Eigenvalues --- 0.15094 0.15623 0.15839 0.18999 0.19046 Eigenvalues --- 0.22765 0.22791 0.23983 0.25341 0.26222 Eigenvalues --- 0.27822 0.28133 0.37180 0.37499 0.47431 Eigenvalues --- 0.50117 0.54203 0.60372 0.62035 0.72863 Eigenvalues --- 0.76083 0.78069 0.78488 0.81338 0.87670 Eigenvalues --- 0.94042 0.99308 1.06220 1.09294 1.21443 Eigenvalues --- 1.22819 1.74796 1.84512 Eigenvalue 1 is -7.69D-02 should be greater than 0.000000 Eigenvector: X22 X20 Z22 Z20 X3 1 0.37007 0.37006 -0.34065 -0.34065 -0.31621 X2 Z3 Z2 Y3 Y2 1 -0.31621 0.27948 0.27948 0.10910 -0.10910 Angle between quadratic step and forces= 76.79 degrees. Linear search not attempted -- first point. TrRot= 0.000164 0.000000 -0.000231 0.000146 0.000082 -0.000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.53091 -0.00001 0.00000 0.00033 0.00040 -4.53051 Y1 -1.47214 -0.00007 0.00000 -0.00019 -0.00019 -1.47233 Z1 -1.09467 -0.00010 0.00000 -0.00057 -0.00043 -1.09510 X2 -2.47702 0.00003 0.00000 -0.00100 -0.00079 -2.47782 Y2 -2.58059 -0.00002 0.00000 -0.00029 -0.00029 -2.58088 Z2 0.56314 0.00018 0.00000 0.00140 0.00137 0.56451 X3 -2.47702 0.00003 0.00000 -0.00101 -0.00080 -2.47782 Y3 2.58059 0.00002 0.00000 0.00029 0.00029 2.58088 Z3 0.56314 0.00018 0.00000 0.00140 0.00137 0.56451 X4 -4.53091 -0.00001 0.00000 0.00033 0.00040 -4.53051 Y4 1.47214 0.00007 0.00000 0.00019 0.00019 1.47233 Z4 -1.09467 -0.00010 0.00000 -0.00057 -0.00043 -1.09510 X5 -4.39304 0.00001 0.00000 0.00137 0.00129 -4.39175 Y5 -2.22049 0.00001 0.00000 -0.00021 -0.00021 -2.22070 Z5 -3.01921 0.00000 0.00000 -0.00045 -0.00032 -3.01953 X6 -6.34390 -0.00001 0.00000 -0.00011 0.00003 -6.34388 Y6 -2.15841 0.00001 0.00000 0.00019 0.00019 -2.15822 Z6 -0.35482 0.00001 0.00000 -0.00122 -0.00093 -0.35575 X7 -4.39304 0.00001 0.00000 0.00137 0.00129 -4.39175 Y7 2.22049 -0.00001 0.00000 0.00021 0.00021 2.22070 Z7 -3.01921 0.00000 0.00000 -0.00045 -0.00032 -3.01954 X8 -6.34390 -0.00001 0.00000 -0.00011 0.00003 -6.34388 Y8 2.15841 -0.00001 0.00000 -0.00019 -0.00019 2.15822 Z8 -0.35482 0.00001 0.00000 -0.00122 -0.00093 -0.35575 X9 -2.18827 -0.00001 0.00000 -0.00032 -0.00012 -2.18839 Y9 4.61143 0.00000 0.00000 0.00013 0.00013 4.61156 Z9 0.43828 -0.00001 0.00000 0.00096 0.00091 0.43919 X10 -2.18827 -0.00001 0.00000 -0.00032 -0.00012 -2.18839 Y10 -4.61143 0.00000 0.00000 -0.00013 -0.00013 -4.61156 Z10 0.43828 -0.00001 0.00000 0.00096 0.00091 0.43919 X11 -1.76290 -0.00007 0.00000 -0.00184 -0.00145 -1.76435 Y11 1.32595 -0.00011 0.00000 -0.00001 -0.00001 1.32594 Z11 2.76040 -0.00007 0.00000 0.00092 0.00084 2.76123 X12 -0.80605 0.00001 0.00000 -0.00227 -0.00176 -0.80781 Y12 2.34590 0.00000 0.00000 -0.00029 -0.00029 2.34561 Z12 4.26403 0.00000 0.00000 0.00142 0.00126 4.26529 X13 -1.76290 -0.00007 0.00000 -0.00185 -0.00145 -1.76436 Y13 -1.32595 0.00011 0.00000 0.00001 0.00001 -1.32594 Z13 2.76040 -0.00007 0.00000 0.00092 0.00084 2.76124 X14 -0.80605 0.00001 0.00000 -0.00227 -0.00176 -0.80781 Y14 -2.34590 0.00000 0.00000 0.00029 0.00029 -2.34561 Z14 4.26403 0.00000 0.00000 0.00142 0.00126 4.26529 X15 3.91009 -0.00002 0.00000 0.00153 0.00175 3.91185 Y15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z15 0.71410 0.00000 0.00000 -0.00115 -0.00170 0.71241 X16 2.85017 0.00003 0.00000 0.00093 0.00106 2.85123 Y16 -2.15771 0.00000 0.00000 0.00006 0.00006 -2.15765 Z16 -0.39075 -0.00001 0.00000 -0.00062 -0.00108 -0.39184 X17 3.65903 0.00000 0.00000 0.00126 0.00142 3.66045 Y17 -4.23750 -0.00001 0.00000 0.00001 0.00001 -4.23749 Z17 0.03047 0.00001 0.00000 -0.00153 -0.00206 0.02841 X18 2.85017 0.00003 0.00000 0.00093 0.00106 2.85123 Y18 2.15771 0.00000 0.00000 -0.00006 -0.00006 2.15765 Z18 -0.39075 -0.00001 0.00000 -0.00062 -0.00109 -0.39184 X19 3.65903 0.00000 0.00000 0.00126 0.00142 3.66045 Y19 4.23750 0.00001 0.00000 -0.00001 -0.00001 4.23749 Z19 0.03047 0.00001 0.00000 -0.00153 -0.00206 0.02841 X20 0.72202 0.00003 0.00000 0.00024 0.00024 0.72226 Y20 -1.31704 0.00007 0.00000 0.00026 0.00026 -1.31679 Z20 -1.99719 -0.00002 0.00000 0.00043 0.00014 -1.99705 X21 0.01051 0.00000 0.00000 -0.00107 -0.00119 0.00932 Y21 -2.53800 -0.00001 0.00000 -0.00008 -0.00008 -2.53808 Z21 -3.47403 0.00001 0.00000 0.00139 0.00116 -3.47288 X22 0.72202 0.00003 0.00000 0.00024 0.00024 0.72226 Y22 1.31704 -0.00007 0.00000 -0.00026 -0.00026 1.31679 Z22 -1.99719 -0.00002 0.00000 0.00043 0.00014 -1.99705 X23 0.01051 0.00000 0.00000 -0.00107 -0.00119 0.00932 Y23 2.53800 0.00001 0.00000 0.00008 0.00008 2.53808 Z23 -3.47404 0.00001 0.00000 0.00139 0.00116 -3.47288 Item Value Threshold Converged? 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Kearns Job cpu time: 0 days 0 hours 27 minutes 55.1 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 09:52:32 2014.