Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_exo_QST2_631G_freq.ch k Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-5,140=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 1.03235 -0.77884 1.44432 C 1.03427 0.77926 1.44398 C 1.41284 1.36632 0.10024 C 2.33474 0.69926 -0.70054 C 2.3323 -0.70408 -0.7004 C 1.40736 -1.36761 0.10014 H 1.28841 2.44156 -0.00438 H 0.07946 1.18504 1.78948 H 1.78181 1.14016 2.1626 H 1.78023 -1.14129 2.16176 H 0.07705 -1.18192 1.79157 H 2.87366 1.23653 -1.4777 H 2.8693 -1.24337 -1.47748 H 1.28026 -2.44266 -0.00336 C -0.41311 0.69872 -1.11414 H -0.12518 1.33888 -1.93509 C -0.41328 -0.69944 -1.11277 H -0.12783 -1.34072 -1.93377 C -1.48688 -1.13758 -0.19354 C -1.48495 1.13958 -0.19486 O -1.8748 2.24397 0.07625 O -1.87868 -2.24122 0.07775 O -2.03541 0.00156 0.40747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032348 -0.778844 1.444323 2 6 0 1.034270 0.779255 1.443982 3 6 0 1.412836 1.366317 0.100240 4 6 0 2.334740 0.699257 -0.700537 5 6 0 2.332303 -0.704084 -0.700397 6 6 0 1.407357 -1.367612 0.100135 7 1 0 1.288410 2.441564 -0.004376 8 1 0 0.079461 1.185035 1.789479 9 1 0 1.781807 1.140164 2.162598 10 1 0 1.780230 -1.141290 2.161761 11 1 0 0.077051 -1.181919 1.791568 12 1 0 2.873656 1.236526 -1.477696 13 1 0 2.869304 -1.243367 -1.477483 14 1 0 1.280262 -2.442661 -0.003355 15 6 0 -0.413107 0.698724 -1.114141 16 1 0 -0.125179 1.338879 -1.935090 17 6 0 -0.413281 -0.699444 -1.112769 18 1 0 -0.127830 -1.340721 -1.933765 19 6 0 -1.486875 -1.137580 -0.193538 20 6 0 -1.484946 1.139577 -0.194859 21 8 0 -1.874799 2.243965 0.076246 22 8 0 -1.878675 -2.241224 0.077751 23 8 0 -2.035407 0.001559 0.407470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558100 0.000000 3 C 2.559892 1.514462 0.000000 4 C 2.912290 2.509299 1.391445 0.000000 5 C 2.509043 2.912653 2.402707 1.403343 0.000000 6 C 1.514636 2.560109 2.733934 2.402720 1.391634 7 H 3.540526 2.219369 1.087466 2.148274 3.386629 8 H 2.209965 1.093474 2.159695 3.394472 3.852733 9 H 2.181788 1.097942 2.107274 2.949182 3.449788 10 H 1.097913 2.181778 3.266947 3.447875 2.947521 11 H 1.093454 2.209816 3.337427 3.853125 3.394757 12 H 3.998791 3.482620 2.154234 1.087688 2.159450 13 H 3.482404 3.999163 3.379491 2.159442 1.087685 14 H 2.219351 3.540627 3.812692 3.386685 2.148327 15 C 3.289116 2.940302 2.292263 2.778800 3.110680 16 H 4.152716 3.616024 2.551237 2.825675 3.425986 17 C 2.938514 3.289214 3.012219 3.110935 2.776383 18 H 3.615688 4.153787 3.720065 3.427333 2.824669 19 C 3.026180 3.565375 3.842412 4.270335 3.876976 20 C 3.564271 3.026893 2.921581 3.878091 4.269197 21 O 4.411407 3.532529 3.402850 4.550795 5.195563 22 O 3.532723 4.413063 4.883534 5.196636 4.549797 23 O 3.330948 3.331979 3.721201 4.562088 4.560942 6 7 8 9 10 6 C 0.000000 7 H 3.812465 0.000000 8 H 3.336645 2.501667 0.000000 9 H 3.268472 2.575434 1.743334 0.000000 10 H 2.107263 4.215552 2.905684 2.281455 0.000000 11 H 2.159894 4.221663 2.366956 2.904467 1.743420 12 H 3.379514 2.477053 4.299373 3.801731 4.482771 13 H 2.154438 4.271766 4.934917 4.484870 3.800079 14 H 1.087471 4.884232 4.220942 4.216579 2.575124 15 C 3.009701 2.676608 2.984984 3.968568 4.350622 16 H 3.716975 2.634730 3.733358 4.524061 5.154223 17 C 2.287424 3.740350 3.495297 4.350931 3.966014 18 H 2.548386 4.475931 4.503883 5.155744 4.522588 19 C 2.918174 4.533019 3.432245 4.628583 4.027583 20 C 3.839067 3.069684 2.527258 4.028558 4.627892 21 O 4.880226 3.170400 2.806356 4.352242 5.400793 22 O 3.400251 5.653820 4.301576 5.401805 4.352073 23 O 3.717756 4.143791 2.789844 4.352932 4.352324 11 12 13 14 15 11 H 0.000000 12 H 4.935379 0.000000 13 H 4.299668 2.479897 0.000000 14 H 2.501786 4.271885 2.477179 0.000000 15 C 3.495743 3.350256 3.831182 3.737599 0.000000 16 H 4.503698 3.035242 3.980493 4.472908 1.080120 17 C 2.984691 3.832115 3.347272 2.671646 1.398169 18 H 3.734341 3.982351 3.033230 2.631250 2.216417 19 C 2.527544 5.128321 4.542687 3.065363 2.317865 20 C 3.431482 4.544500 5.126699 4.529402 1.479280 21 O 4.299852 5.096812 6.089505 5.650240 2.437485 22 O 2.807875 6.090879 5.094877 3.166392 3.494537 23 O 2.789055 5.401657 5.399915 4.139644 2.330922 16 17 18 19 20 16 H 0.000000 17 C 2.216749 0.000000 18 H 2.679602 1.080163 0.000000 19 C 3.319649 1.479714 2.217354 0.000000 20 C 2.217452 2.317978 3.319252 2.277158 0.000000 21 O 2.815284 3.494774 4.465649 3.414398 1.202146 22 O 4.465805 2.437581 2.814704 1.202138 3.414550 23 O 3.305296 2.331057 3.304837 1.399906 1.400319 21 22 23 21 O 0.000000 22 O 4.485191 0.000000 23 O 2.272419 2.272302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032348 -0.778844 1.444323 2 6 0 1.034270 0.779255 1.443982 3 6 0 1.412836 1.366317 0.100240 4 6 0 2.334740 0.699257 -0.700537 5 6 0 2.332303 -0.704084 -0.700397 6 6 0 1.407357 -1.367612 0.100135 7 1 0 1.288410 2.441564 -0.004376 8 1 0 0.079461 1.185035 1.789479 9 1 0 1.781807 1.140164 2.162598 10 1 0 1.780230 -1.141290 2.161761 11 1 0 0.077051 -1.181919 1.791568 12 1 0 2.873656 1.236526 -1.477696 13 1 0 2.869304 -1.243367 -1.477483 14 1 0 1.280262 -2.442661 -0.003355 15 6 0 -0.413107 0.698724 -1.114141 16 1 0 -0.125179 1.338879 -1.935090 17 6 0 -0.413281 -0.699444 -1.112769 18 1 0 -0.127830 -1.340721 -1.933765 19 6 0 -1.486875 -1.137580 -0.193538 20 6 0 -1.484946 1.139577 -0.194859 21 8 0 -1.874799 2.243965 0.076246 22 8 0 -1.878675 -2.241224 0.077751 23 8 0 -2.035407 0.001559 0.407470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960580 0.8579151 0.6607821 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 814.2361468406 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= 7.72D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -612.679335252 A.U. after 15 cycles NFock= 15 Conv=0.50D-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. 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= 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 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.18D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.22D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.05D-12 4.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.22D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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 -- -19.20308 -19.15156 -19.15152 -10.32740 -10.32734 Alpha occ. eigenvalues -- -10.23048 -10.23045 -10.22486 -10.22429 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20905 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87016 -0.81601 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41813 -0.40830 -0.39231 -0.37149 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03434 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09416 0.09950 0.11366 0.12203 0.12367 Alpha virt. eigenvalues -- 0.14892 0.15051 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19718 0.21326 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27111 0.27926 0.32360 0.32748 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42380 0.44885 0.45774 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55995 0.57677 0.58962 0.60040 0.60787 Alpha virt. eigenvalues -- 0.61611 0.63706 0.64183 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69902 0.69975 0.73260 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77491 0.79628 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82590 0.83831 0.84020 0.85384 0.86170 Alpha virt. eigenvalues -- 0.86520 0.88674 0.89330 0.91076 0.93350 Alpha virt. eigenvalues -- 0.94481 0.97574 0.98523 0.99975 1.00656 Alpha virt. eigenvalues -- 1.03272 1.07049 1.07703 1.10072 1.10352 Alpha virt. eigenvalues -- 1.13345 1.16486 1.17541 1.21535 1.22905 Alpha virt. eigenvalues -- 1.24031 1.27625 1.33208 1.35507 1.38808 Alpha virt. eigenvalues -- 1.38852 1.39725 1.43776 1.47166 1.47357 Alpha virt. eigenvalues -- 1.48144 1.50625 1.51630 1.60107 1.62376 Alpha virt. eigenvalues -- 1.68580 1.70756 1.71628 1.73497 1.76198 Alpha virt. eigenvalues -- 1.77186 1.78515 1.80426 1.80974 1.83297 Alpha virt. eigenvalues -- 1.84654 1.85171 1.85190 1.87105 1.89818 Alpha virt. eigenvalues -- 1.94875 1.95140 1.95995 1.98233 1.98773 Alpha virt. eigenvalues -- 2.04128 2.04614 2.06714 2.09128 2.09883 Alpha virt. eigenvalues -- 2.14585 2.15968 2.22477 2.22940 2.25714 Alpha virt. eigenvalues -- 2.25857 2.28498 2.29271 2.30857 2.36275 Alpha virt. eigenvalues -- 2.36517 2.40352 2.42294 2.44881 2.50050 Alpha virt. eigenvalues -- 2.52784 2.55803 2.58307 2.62669 2.64355 Alpha virt. eigenvalues -- 2.65732 2.65983 2.67471 2.69524 2.70057 Alpha virt. eigenvalues -- 2.72321 2.81571 2.82331 2.90348 2.91234 Alpha virt. eigenvalues -- 2.99707 3.02481 3.09369 3.14513 3.23547 Alpha virt. eigenvalues -- 4.04717 4.11118 4.12115 4.20150 4.28968 Alpha virt. eigenvalues -- 4.29818 4.37608 4.39951 4.48874 4.55248 Alpha virt. eigenvalues -- 4.58732 4.73839 4.97450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081290 0.321552 -0.033593 -0.029345 -0.031785 0.381284 2 C 0.321552 5.081315 0.381358 -0.031776 -0.029367 -0.033571 3 C -0.033593 0.381358 4.979431 0.538854 -0.039109 -0.022560 4 C -0.029345 -0.031776 0.538854 4.898680 0.515026 -0.039108 5 C -0.031785 -0.029367 -0.039109 0.515026 4.899357 0.538421 6 C 0.381284 -0.033571 -0.022560 -0.039108 0.538421 4.980332 7 H 0.004810 -0.045526 0.364989 -0.039232 0.006560 0.000206 8 H -0.026245 0.360024 -0.031141 0.003521 0.000810 0.001456 9 H -0.032829 0.376801 -0.038426 -0.006081 0.001703 0.001994 10 H 0.376804 -0.032815 0.001980 0.001713 -0.006102 -0.038415 11 H 0.360106 -0.026257 0.001464 0.000808 0.003531 -0.031167 12 H -0.000145 0.005148 -0.048871 0.370494 -0.047989 0.005577 13 H 0.005146 -0.000144 0.005578 -0.047965 0.370500 -0.048880 14 H -0.045506 0.004810 0.000207 0.006565 -0.039209 0.364966 15 C -0.009530 -0.004604 0.099084 -0.010171 -0.028616 -0.016633 16 H 0.000097 0.000900 -0.010114 -0.004696 -0.000014 0.000914 17 C -0.004741 -0.009472 -0.016505 -0.028538 -0.010420 0.099546 18 H 0.000918 0.000096 0.000918 -0.000018 -0.004773 -0.010303 19 C -0.004100 0.000596 -0.000142 0.000414 0.000642 -0.002040 20 C 0.000606 -0.004079 -0.001979 0.000620 0.000410 -0.000149 21 O 0.000024 -0.003734 -0.000625 0.000156 0.000003 0.000014 22 O -0.003730 0.000025 0.000013 0.000003 0.000157 -0.000617 23 O 0.001241 0.001208 -0.001340 -0.000002 -0.000002 -0.001362 7 8 9 10 11 12 1 C 0.004810 -0.026245 -0.032829 0.376804 0.360106 -0.000145 2 C -0.045526 0.360024 0.376801 -0.032815 -0.026257 0.005148 3 C 0.364989 -0.031141 -0.038426 0.001980 0.001464 -0.048871 4 C -0.039232 0.003521 -0.006081 0.001713 0.000808 0.370494 5 C 0.006560 0.000810 0.001703 -0.006102 0.003531 -0.047989 6 C 0.000206 0.001456 0.001994 -0.038415 -0.031167 0.005577 7 H 0.562678 -0.000897 -0.000811 -0.000103 -0.000129 -0.006821 8 H -0.000897 0.544394 -0.035944 0.003828 -0.008523 -0.000168 9 H -0.000811 -0.035944 0.572319 -0.012205 0.003820 -0.000045 10 H -0.000103 0.003828 -0.012205 0.572285 -0.035912 -0.000004 11 H -0.000129 -0.008523 0.003820 -0.035912 0.544361 0.000014 12 H -0.006821 -0.000168 -0.000045 -0.000004 0.000014 0.585906 13 H -0.000125 0.000014 -0.000004 -0.000045 -0.000168 -0.006808 14 H -0.000003 -0.000129 -0.000103 -0.000821 -0.000894 -0.000125 15 C -0.011752 -0.008277 0.001865 0.000118 0.000917 0.000793 16 H -0.000678 0.000149 -0.000035 0.000005 -0.000021 0.000771 17 C 0.001313 0.000914 0.000119 0.001877 -0.008247 -0.000161 18 H -0.000033 -0.000022 0.000005 -0.000036 0.000149 -0.000002 19 C -0.000007 -0.000194 -0.000059 0.000185 0.008016 0.000006 20 C -0.000326 0.007997 0.000186 -0.000059 -0.000194 -0.000021 21 O 0.002146 0.004295 -0.000022 -0.000001 -0.000014 -0.000001 22 O 0.000000 -0.000013 -0.000001 -0.000022 0.004253 0.000000 23 O 0.000042 -0.000014 0.000040 0.000041 -0.000015 0.000000 13 14 15 16 17 18 1 C 0.005146 -0.045506 -0.009530 0.000097 -0.004741 0.000918 2 C -0.000144 0.004810 -0.004604 0.000900 -0.009472 0.000096 3 C 0.005578 0.000207 0.099084 -0.010114 -0.016505 0.000918 4 C -0.047965 0.006565 -0.010171 -0.004696 -0.028538 -0.000018 5 C 0.370500 -0.039209 -0.028616 -0.000014 -0.010420 -0.004773 6 C -0.048880 0.364966 -0.016633 0.000914 0.099546 -0.010303 7 H -0.000125 -0.000003 -0.011752 -0.000678 0.001313 -0.000033 8 H 0.000014 -0.000129 -0.008277 0.000149 0.000914 -0.000022 9 H -0.000004 -0.000103 0.001865 -0.000035 0.000119 0.000005 10 H -0.000045 -0.000821 0.000118 0.000005 0.001877 -0.000036 11 H -0.000168 -0.000894 0.000917 -0.000021 -0.008247 0.000149 12 H -0.006808 -0.000125 0.000793 0.000771 -0.000161 -0.000002 13 H 0.585874 -0.006821 -0.000163 -0.000002 0.000793 0.000777 14 H -0.006821 0.562711 0.001335 -0.000033 -0.011903 -0.000693 15 C -0.000163 0.001335 5.385338 0.365858 0.356634 -0.031292 16 H -0.000002 -0.000033 0.365858 0.528187 -0.031293 -0.002776 17 C 0.000793 -0.011903 0.356634 -0.031293 5.386183 0.365885 18 H 0.000777 -0.000693 -0.031292 -0.002776 0.365885 0.528316 19 C -0.000021 -0.000334 -0.029118 0.004088 0.326926 -0.029698 20 C 0.000006 -0.000007 0.327614 -0.029685 -0.029144 0.004084 21 O 0.000000 0.000000 -0.074038 0.000185 0.003829 -0.000034 22 O -0.000001 0.002177 0.003832 -0.000034 -0.074065 0.000196 23 O 0.000000 0.000042 -0.098227 0.002656 -0.098207 0.002657 19 20 21 22 23 1 C -0.004100 0.000606 0.000024 -0.003730 0.001241 2 C 0.000596 -0.004079 -0.003734 0.000025 0.001208 3 C -0.000142 -0.001979 -0.000625 0.000013 -0.001340 4 C 0.000414 0.000620 0.000156 0.000003 -0.000002 5 C 0.000642 0.000410 0.000003 0.000157 -0.000002 6 C -0.002040 -0.000149 0.000014 -0.000617 -0.001362 7 H -0.000007 -0.000326 0.002146 0.000000 0.000042 8 H -0.000194 0.007997 0.004295 -0.000013 -0.000014 9 H -0.000059 0.000186 -0.000022 -0.000001 0.000040 10 H 0.000185 -0.000059 -0.000001 -0.000022 0.000041 11 H 0.008016 -0.000194 -0.000014 0.004253 -0.000015 12 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 13 H -0.000021 0.000006 0.000000 -0.000001 0.000000 14 H -0.000334 -0.000007 0.000000 0.002177 0.000042 15 C -0.029118 0.327614 -0.074038 0.003832 -0.098227 16 H 0.004088 -0.029685 0.000185 -0.000034 0.002656 17 C 0.326926 -0.029144 0.003829 -0.074065 -0.098207 18 H -0.029698 0.004084 -0.000034 0.000196 0.002657 19 C 4.324424 -0.024438 -0.000005 0.590891 0.209076 20 C -0.024438 4.324097 0.590880 -0.000006 0.208871 21 O -0.000005 0.590880 7.998635 -0.000030 -0.063870 22 O 0.590891 -0.000006 -0.000030 7.998549 -0.063866 23 O 0.209076 0.208871 -0.063870 -0.063866 8.376303 Mulliken charges: 1 1 C -0.312327 2 C -0.312490 3 C -0.129471 4 C -0.099921 5 C -0.099735 6 C -0.129904 7 H 0.163699 8 H 0.184163 9 H 0.167713 10 H 0.167703 11 H 0.184100 12 H 0.142452 13 H 0.142459 14 H 0.163768 15 C -0.220969 16 H 0.175571 17 C -0.221321 18 H 0.175677 19 C 0.624890 20 C 0.624714 21 O -0.457794 22 O -0.457710 23 O -0.475270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039476 2 C 0.039386 3 C 0.034228 4 C 0.042531 5 C 0.042725 6 C 0.033865 15 C -0.045398 17 C -0.045644 19 C 0.624890 20 C 0.624714 21 O -0.457794 22 O -0.457710 23 O -0.475270 APT charges: 1 1 C 0.047959 2 C 0.047422 3 C 0.074415 4 C -0.068783 5 C -0.068342 6 C 0.072511 7 H 0.003717 8 H 0.012616 9 H -0.011306 10 H -0.011362 11 H 0.012499 12 H 0.031954 13 H 0.032011 14 H 0.003946 15 C -0.131540 16 H 0.020008 17 C -0.128242 18 H 0.019448 19 C 1.096139 20 C 1.097453 21 O -0.700714 22 O -0.700287 23 O -0.751522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049095 2 C 0.048732 3 C 0.078132 4 C -0.036829 5 C -0.036331 6 C 0.076457 15 C -0.111532 17 C -0.108794 19 C 1.096139 20 C 1.097453 21 O -0.700714 22 O -0.700287 23 O -0.751522 Electronic spatial extent (au): = 1897.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3048 Y= -0.0055 Z= -1.6312 Tot= 5.5500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4210 YY= -81.7946 ZZ= -68.4235 XY= 0.0057 XZ= 1.7943 YZ= 0.0076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2080 YY= -4.5815 ZZ= 8.7895 XY= 0.0057 XZ= 1.7943 YZ= 0.0076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6208 YYY= -0.0541 ZZZ= 0.8631 XYY= 26.9276 XXY= 0.0550 XXZ= -10.7946 XZZ= -0.2233 YZZ= -0.0006 YYZ= -4.0801 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.4226 YYYY= -844.8737 ZZZZ= -410.7991 XXXY= -0.0462 XXXZ= -8.2956 YYYX= 0.0909 YYYZ= 0.0406 ZZZX= -4.1928 ZZZY= -0.0010 XXYY= -374.6125 XXZZ= -253.5511 YYZZ= -189.1563 XXYZ= 0.0226 YYXZ= -0.9465 ZZXY= 0.0020 N-N= 8.142361468406D+02 E-N=-3.055824929219D+03 KE= 6.071045893332D+02 Exact polarizability: 125.206 -0.014 122.732 -4.395 0.017 86.853 Approx polarizability: 224.899 -0.113 242.489 -7.467 0.043 134.561 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 --- -448.3515 -6.4481 -5.0642 -0.0009 0.0001 0.0002 Low frequencies --- 9.6026 57.0608 109.1126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1976588 15.9460536 7.6775843 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 -- -448.3515 57.0492 109.1089 Red. masses -- 7.8086 4.5797 5.9940 Frc consts -- 0.9248 0.0088 0.0420 IR Inten -- 5.4418 0.4050 0.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 2 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.25 -0.01 -0.11 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.11 0.09 -0.05 5 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.11 0.09 0.05 6 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.25 -0.01 0.11 7 1 0.19 0.07 0.10 0.18 0.04 -0.21 -0.39 -0.03 -0.14 8 1 -0.03 0.01 -0.11 0.17 0.34 -0.04 -0.08 -0.06 0.03 9 1 -0.11 -0.03 0.17 0.18 0.14 -0.11 -0.03 0.12 -0.14 10 1 -0.11 0.03 0.17 -0.18 0.14 0.11 0.03 0.12 0.14 11 1 -0.03 -0.01 -0.11 -0.17 0.34 0.04 0.07 -0.06 -0.03 12 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.20 0.12 -0.09 13 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.20 0.12 0.09 14 1 0.19 -0.07 0.10 -0.18 0.04 0.21 0.38 -0.03 0.14 15 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 16 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.13 -0.05 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 18 1 0.12 -0.07 0.03 0.06 0.06 -0.04 0.02 -0.13 0.05 19 6 -0.04 0.01 -0.02 0.00 -0.05 -0.09 -0.08 -0.03 -0.04 20 6 -0.04 -0.01 -0.02 0.00 -0.05 0.09 0.08 -0.03 0.04 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.25 0.01 0.11 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.25 0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 4 5 6 A A A Frequencies -- 135.5188 162.6039 181.0198 Red. masses -- 8.0310 6.4328 13.9090 Frc consts -- 0.0869 0.1002 0.2685 IR Inten -- 5.7450 0.2061 0.9906 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 2 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 3 6 0.15 0.00 0.03 0.20 0.14 0.17 -0.06 0.01 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 6 6 0.16 0.00 0.03 -0.20 0.15 -0.17 -0.06 0.00 0.01 7 1 0.17 0.01 0.04 0.17 0.14 0.18 -0.05 0.01 0.01 8 1 0.26 -0.01 0.10 -0.05 0.06 -0.06 -0.11 -0.01 -0.01 9 1 0.28 0.00 0.01 -0.12 0.01 0.22 -0.12 0.00 0.01 10 1 0.28 0.00 0.01 0.12 0.01 -0.22 -0.12 0.00 0.01 11 1 0.26 0.01 0.10 0.05 0.06 0.06 -0.11 0.01 -0.01 12 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 13 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 14 1 0.17 -0.01 0.05 -0.17 0.14 -0.18 -0.05 -0.01 0.01 15 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.09 16 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.09 18 1 0.05 0.02 0.17 -0.08 -0.22 0.08 -0.10 0.01 -0.12 19 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 20 6 -0.11 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.29 -0.02 -0.18 0.20 -0.05 0.00 -0.18 -0.05 -0.25 22 8 -0.29 0.02 -0.18 -0.20 -0.05 0.00 -0.18 0.05 -0.25 23 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 7 8 9 A A A Frequencies -- 224.6835 238.8078 364.4721 Red. masses -- 1.8654 3.7480 3.1239 Frc consts -- 0.0555 0.1259 0.2445 IR Inten -- 0.0018 2.1654 2.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 3 6 0.03 -0.01 -0.01 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.13 5 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.07 0.00 0.13 6 6 -0.02 -0.01 0.01 0.07 0.00 -0.09 -0.11 0.02 -0.04 7 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.03 -0.08 8 1 -0.32 -0.14 -0.30 -0.15 0.01 -0.27 0.21 -0.01 0.25 9 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 10 1 0.41 0.22 -0.11 -0.22 0.01 -0.04 0.32 -0.01 -0.15 11 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 12 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 13 1 -0.09 -0.06 -0.06 0.41 0.00 0.20 0.22 0.01 0.22 14 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 15 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 16 1 -0.02 0.02 -0.01 -0.06 -0.01 0.01 -0.11 0.00 -0.15 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 19 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 20 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 22 8 0.00 0.00 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 23 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 406.8264 414.7438 527.6631 Red. masses -- 9.8433 5.9310 3.6444 Frc consts -- 0.9599 0.6011 0.5978 IR Inten -- 7.9848 0.1954 0.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 2 6 0.04 0.00 -0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.02 -0.01 0.01 -0.14 4 6 0.06 0.00 0.08 0.07 0.00 0.10 0.21 0.13 0.04 5 6 0.06 0.00 0.08 -0.06 0.00 -0.09 -0.21 0.13 -0.04 6 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 0.14 7 1 -0.12 -0.01 -0.10 0.06 0.03 -0.01 -0.03 0.03 0.07 8 1 0.08 0.00 0.08 -0.06 0.06 0.00 0.09 -0.06 -0.06 9 1 0.12 -0.01 -0.11 -0.07 0.12 0.08 0.12 -0.08 -0.26 10 1 0.12 0.01 -0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 11 1 0.08 0.00 0.08 0.06 0.06 0.00 -0.09 -0.06 0.06 12 1 0.18 -0.01 0.15 0.14 0.04 0.18 0.48 0.07 0.18 13 1 0.18 0.01 0.15 -0.14 0.04 -0.17 -0.48 0.07 -0.18 14 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 15 6 -0.18 -0.03 0.09 0.26 0.02 0.26 0.02 0.01 -0.01 16 1 -0.24 0.01 0.10 0.22 0.15 0.35 -0.03 -0.02 -0.05 17 6 -0.17 0.03 0.10 -0.26 0.02 -0.26 -0.02 0.01 0.01 18 1 -0.24 -0.01 0.11 -0.22 0.15 -0.35 0.03 -0.02 0.05 19 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 20 6 -0.07 0.03 0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 21 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 22 8 0.26 -0.23 -0.27 -0.03 -0.05 0.13 -0.01 -0.01 0.00 23 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 559.5318 592.8348 601.6453 Red. masses -- 3.5297 6.2197 4.9050 Frc consts -- 0.6511 1.2879 1.0461 IR Inten -- 0.1835 0.1954 10.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 0.01 0.02 -0.02 2 6 -0.01 0.11 0.08 0.06 0.06 -0.20 -0.01 0.03 0.01 3 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 -0.05 -0.02 -0.01 4 6 0.06 -0.08 0.21 -0.15 0.03 0.18 0.01 -0.04 0.07 5 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 -0.02 -0.04 -0.07 6 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 0.05 -0.02 0.00 7 1 0.00 -0.05 -0.08 -0.04 0.32 -0.09 0.04 -0.01 -0.01 8 1 0.06 0.12 0.27 0.10 -0.04 0.03 0.03 0.03 0.10 9 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 0.07 0.01 -0.06 10 1 -0.18 0.07 0.09 0.14 0.11 -0.20 -0.07 0.01 0.06 11 1 -0.06 0.12 -0.27 0.10 0.04 0.03 -0.03 0.03 -0.10 12 1 0.21 0.04 0.39 -0.04 -0.22 0.08 0.09 -0.01 0.15 13 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 -0.09 0.00 -0.15 14 1 0.00 -0.05 0.08 -0.04 -0.32 -0.09 -0.05 -0.01 0.00 15 6 0.00 -0.06 -0.06 0.05 -0.03 0.04 -0.21 0.12 0.04 16 1 0.04 -0.16 -0.13 0.08 0.02 0.09 -0.40 0.33 0.13 17 6 0.00 -0.06 0.06 0.05 0.02 0.04 0.21 0.12 -0.04 18 1 -0.04 -0.16 0.13 0.07 -0.03 0.09 0.40 0.33 -0.13 19 6 0.03 0.04 0.06 0.06 0.07 0.05 0.15 -0.11 -0.10 20 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 -0.15 -0.11 0.10 21 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 0.06 -0.12 22 8 0.04 0.00 -0.06 0.01 0.09 -0.02 -0.14 0.06 0.12 23 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 -0.13 0.00 16 17 18 A A A Frequencies -- 627.5392 709.0508 732.8923 Red. masses -- 9.6875 7.8943 5.6503 Frc consts -- 2.2477 2.3384 1.7882 IR Inten -- 3.0001 26.6697 4.6429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.01 2 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.02 -0.01 -0.02 3 6 0.02 0.13 0.01 -0.03 0.01 0.00 0.00 0.04 0.01 4 6 -0.06 0.00 0.04 -0.05 -0.04 0.01 -0.04 -0.01 -0.03 5 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.03 6 6 0.02 -0.13 0.01 0.03 0.01 0.00 0.00 -0.04 0.01 7 1 0.13 0.15 0.05 0.15 0.04 0.08 0.24 0.09 0.16 8 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 9 1 0.01 -0.03 -0.03 0.06 -0.01 -0.05 -0.02 0.03 0.01 10 1 0.00 0.03 -0.03 -0.06 -0.01 0.06 -0.02 -0.03 0.01 11 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 12 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.24 0.02 0.19 13 1 0.04 0.07 0.05 0.07 -0.01 -0.02 0.24 -0.02 0.19 14 1 0.13 -0.15 0.05 -0.16 0.04 -0.08 0.24 -0.09 0.16 15 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.06 16 1 0.25 -0.21 -0.06 -0.01 0.28 -0.27 0.29 0.01 0.15 17 6 0.01 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.06 18 1 0.26 0.22 -0.06 0.01 0.28 0.26 0.29 -0.01 0.15 19 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.27 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.27 21 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 22 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 23 8 0.21 0.00 -0.12 0.00 -0.11 0.00 0.07 0.00 0.19 19 20 21 A A A Frequencies -- 744.1169 765.4207 828.2344 Red. masses -- 1.2103 7.0101 1.3789 Frc consts -- 0.3948 2.4198 0.5573 IR Inten -- 55.2253 5.5408 9.6762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.05 0.07 2 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.05 0.07 3 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.07 -0.03 4 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.02 0.00 0.00 5 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.02 0.00 0.00 6 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.07 -0.03 7 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.10 8 1 0.02 0.01 0.08 -0.01 0.02 -0.14 -0.15 -0.19 -0.19 9 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.27 0.25 10 1 0.04 0.01 -0.03 0.06 0.00 -0.12 -0.23 -0.27 0.25 11 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.19 -0.19 12 1 0.37 0.07 0.30 -0.05 -0.02 -0.13 -0.01 -0.08 -0.08 13 1 0.37 -0.07 0.30 0.06 -0.02 0.14 -0.01 0.08 -0.08 14 1 0.37 -0.09 0.23 0.15 -0.05 0.05 -0.01 -0.06 -0.10 15 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 16 1 -0.19 -0.01 -0.11 0.30 -0.07 0.23 -0.34 -0.08 -0.23 17 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 18 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.33 0.08 -0.22 19 6 0.03 0.00 0.03 0.36 -0.04 0.27 -0.01 0.00 -0.01 20 6 0.03 0.00 0.03 -0.35 -0.04 -0.26 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.07 0.05 -0.08 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 838.4212 839.6989 874.0077 Red. masses -- 1.6035 2.2938 1.4911 Frc consts -- 0.6641 0.9529 0.6711 IR Inten -- 0.5966 0.1952 7.8025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.10 0.15 -0.11 -0.02 0.03 -0.05 2 6 0.02 0.03 0.05 0.10 -0.14 -0.11 -0.02 -0.03 -0.04 3 6 0.02 -0.07 0.01 -0.03 -0.09 0.05 0.01 -0.02 0.04 4 6 0.10 0.04 0.01 -0.04 0.00 0.05 0.02 -0.01 0.04 5 6 -0.09 0.04 -0.02 -0.05 0.01 0.05 0.02 0.01 0.04 6 6 -0.02 -0.08 -0.01 -0.03 0.08 0.05 0.01 0.02 0.04 7 1 -0.50 -0.17 -0.27 -0.04 -0.08 0.23 0.17 0.01 0.15 8 1 -0.02 0.04 -0.08 -0.09 -0.43 -0.33 0.08 0.10 0.08 9 1 -0.06 0.03 0.14 -0.21 0.15 0.07 0.12 -0.18 -0.12 10 1 0.08 0.04 -0.15 -0.20 -0.15 0.05 0.12 0.18 -0.12 11 1 0.03 0.01 0.11 -0.09 0.43 -0.32 0.08 -0.10 0.09 12 1 -0.15 -0.01 -0.20 -0.04 0.03 0.08 -0.28 -0.04 -0.19 13 1 0.16 -0.01 0.20 -0.02 -0.03 0.10 -0.28 0.04 -0.19 14 1 0.50 -0.17 0.26 0.02 0.06 0.26 0.17 -0.01 0.16 15 6 -0.04 0.03 -0.03 -0.01 0.00 -0.01 0.08 0.02 -0.04 16 1 0.10 0.08 0.06 0.00 0.03 0.02 -0.36 -0.10 -0.31 17 6 0.04 0.03 0.03 0.00 0.00 0.00 0.08 -0.02 -0.04 18 1 -0.10 0.08 -0.06 -0.01 -0.02 0.01 -0.34 0.09 -0.30 19 6 -0.04 0.02 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.02 20 6 0.04 0.02 0.00 0.02 0.00 0.01 -0.03 0.01 -0.02 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 23 8 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 25 26 27 A A A Frequencies -- 893.3817 898.1875 911.0554 Red. masses -- 3.6381 3.7781 2.7442 Frc consts -- 1.7108 1.7958 1.3420 IR Inten -- 3.1297 100.6157 18.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 -0.01 -0.11 -0.02 0.03 0.14 2 6 -0.01 -0.02 -0.02 0.01 -0.01 0.11 0.02 0.03 -0.14 3 6 0.02 -0.01 0.02 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 6 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 7 1 0.03 -0.01 0.04 -0.09 0.02 -0.13 -0.02 -0.10 0.19 8 1 0.04 0.06 0.02 -0.07 -0.13 0.04 0.09 0.24 -0.21 9 1 0.05 -0.11 -0.03 -0.09 -0.09 0.24 0.06 0.16 -0.24 10 1 0.06 0.10 -0.06 0.08 -0.10 -0.24 -0.06 0.17 0.24 11 1 0.05 -0.08 0.02 0.06 -0.12 -0.05 -0.09 0.24 0.21 12 1 -0.11 -0.02 -0.09 0.09 -0.12 -0.09 -0.15 0.20 0.09 13 1 -0.12 0.01 -0.07 -0.07 -0.13 0.11 0.15 0.20 -0.10 14 1 0.04 0.01 0.06 0.08 0.02 0.12 0.02 -0.10 -0.18 15 6 -0.15 -0.01 0.19 0.02 0.03 0.01 -0.06 0.01 0.02 16 1 -0.57 -0.22 -0.12 -0.42 0.00 -0.18 0.15 0.18 0.23 17 6 -0.15 0.01 0.19 0.00 0.03 -0.03 0.06 0.01 -0.02 18 1 -0.50 0.21 -0.09 0.50 -0.03 0.20 -0.16 0.18 -0.24 19 6 -0.02 0.04 -0.05 0.04 -0.12 -0.03 -0.01 -0.05 0.01 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 8 0.04 0.04 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.19 0.02 -0.18 -0.01 0.33 0.01 0.00 0.18 0.00 28 29 30 A A A Frequencies -- 957.9915 980.7381 984.8330 Red. masses -- 1.5007 1.7809 1.3169 Frc consts -- 0.8115 1.0092 0.7526 IR Inten -- 2.9355 9.1184 1.2577 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.04 0.01 2 6 -0.04 -0.02 0.02 -0.01 -0.04 -0.07 0.01 0.05 0.01 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.03 0.05 5 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 6 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 7 1 -0.04 0.07 -0.15 0.02 0.09 -0.05 0.53 0.06 0.10 8 1 -0.02 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 9 1 0.04 -0.10 -0.02 0.04 -0.07 -0.11 -0.01 0.17 -0.03 10 1 -0.04 -0.10 0.02 -0.04 -0.06 0.11 -0.01 -0.17 -0.03 11 1 0.02 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 12 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.24 -0.11 -0.17 13 1 -0.13 -0.10 -0.04 0.54 -0.13 0.34 -0.22 0.11 -0.16 14 1 0.06 0.06 0.15 -0.03 0.09 0.05 0.52 -0.06 0.10 15 6 -0.08 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 16 1 0.41 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 17 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 18 1 -0.42 0.22 -0.38 0.04 -0.03 0.03 0.13 -0.17 0.18 19 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1023.3221 1027.3886 1054.7928 Red. masses -- 1.6808 2.5374 1.8318 Frc consts -- 1.0370 1.5780 1.2008 IR Inten -- 3.3821 5.0693 5.8856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 -0.04 0.14 0.06 0.15 0.01 0.01 2 6 0.05 -0.03 -0.07 -0.03 -0.14 0.05 -0.15 0.01 -0.01 3 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.07 -0.02 0.06 4 6 -0.09 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 6 0.08 -0.05 -0.04 0.11 -0.10 -0.06 -0.02 0.01 0.05 6 6 -0.04 0.09 -0.04 -0.06 -0.12 -0.03 -0.07 -0.02 -0.06 7 1 -0.47 -0.02 -0.30 -0.05 0.17 0.32 -0.21 -0.07 -0.10 8 1 0.03 -0.01 -0.14 -0.03 -0.30 0.24 0.04 0.12 0.39 9 1 -0.04 -0.03 0.02 -0.01 -0.15 0.03 0.23 -0.07 -0.36 10 1 0.04 -0.04 -0.02 0.00 0.14 0.02 -0.23 -0.06 0.36 11 1 -0.03 -0.02 0.13 -0.03 0.30 0.25 -0.04 0.13 -0.39 12 1 0.19 0.03 0.29 -0.07 0.04 -0.23 0.05 0.00 -0.04 13 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.25 -0.05 0.00 0.04 14 1 0.48 -0.01 0.28 -0.03 -0.17 0.34 0.21 -0.07 0.11 15 6 0.03 0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 0.03 16 1 -0.08 -0.06 -0.10 0.04 0.17 0.13 -0.20 -0.02 -0.06 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1069.1374 1074.9168 1115.0500 Red. masses -- 1.2676 2.3421 1.7233 Frc consts -- 0.8537 1.5944 1.2624 IR Inten -- 9.0607 17.6689 0.9074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 2 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 3 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 5 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 6 6 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 7 1 -0.13 -0.02 -0.03 -0.04 -0.01 0.02 -0.08 0.04 0.35 8 1 0.02 0.09 -0.07 0.01 0.04 0.08 0.01 0.15 -0.12 9 1 -0.01 -0.05 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 10 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 11 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 12 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 13 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 14 1 -0.13 0.03 -0.03 0.04 -0.01 -0.02 -0.08 -0.04 0.35 15 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 16 1 -0.29 0.56 0.23 0.60 -0.21 -0.14 0.01 -0.02 -0.01 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.30 -0.56 0.23 -0.60 -0.20 0.13 0.01 0.02 -0.01 19 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.2168 1187.3086 1233.8748 Red. masses -- 1.1870 1.0494 1.1281 Frc consts -- 0.9758 0.8716 1.0119 IR Inten -- 0.6803 2.2867 7.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 3 6 -0.05 0.03 0.05 0.02 0.00 -0.01 0.04 -0.01 0.02 4 6 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 5 6 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 6 6 0.05 0.03 -0.05 0.02 0.00 -0.01 0.04 0.01 0.02 7 1 -0.28 0.05 0.47 0.17 -0.02 -0.37 -0.11 -0.03 0.04 8 1 0.01 0.05 -0.04 -0.05 -0.26 0.18 -0.06 -0.22 0.21 9 1 0.00 0.11 -0.04 0.02 0.00 -0.04 0.11 0.43 -0.37 10 1 0.00 0.11 0.04 0.02 0.00 -0.04 0.11 -0.43 -0.36 11 1 -0.01 0.05 0.04 -0.05 0.26 0.18 -0.06 0.22 0.21 12 1 0.16 -0.35 -0.14 -0.18 0.41 0.16 0.08 -0.18 -0.06 13 1 -0.17 -0.36 0.15 -0.18 -0.40 0.16 0.08 0.18 -0.06 14 1 0.28 0.05 -0.47 0.16 0.02 -0.36 -0.11 0.03 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 16 1 -0.02 0.02 0.01 -0.07 0.06 0.02 -0.07 0.05 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.01 0.02 -0.01 -0.07 -0.06 0.02 -0.07 -0.05 0.02 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1266.9507 1289.0985 1318.4455 Red. masses -- 7.3441 1.0892 2.0516 Frc consts -- 6.9456 1.0664 2.1012 IR Inten -- 296.3462 1.8875 6.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 2 6 0.02 0.03 -0.02 0.05 0.00 0.02 -0.01 -0.12 0.08 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 6 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 7 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 0.00 8 1 -0.01 -0.03 -0.03 -0.08 -0.43 0.15 0.09 0.43 -0.31 9 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.26 -0.18 10 1 -0.01 0.26 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.18 11 1 -0.01 0.04 -0.03 0.08 -0.43 -0.15 0.08 -0.42 -0.30 12 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 13 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 14 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 0.00 15 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 16 1 -0.15 0.22 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 17 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 19 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.03 20 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.03 21 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1342.9455 1370.7467 1406.3502 Red. masses -- 1.7227 1.3164 1.6000 Frc consts -- 1.8305 1.4573 1.8644 IR Inten -- 1.3451 0.9838 2.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 2 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 3 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 4 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 5 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 7 1 0.00 0.00 -0.02 -0.17 -0.01 0.29 0.20 -0.05 -0.29 8 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.25 0.15 9 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 10 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 11 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.25 -0.14 12 1 -0.02 0.03 0.00 -0.11 0.25 0.09 0.20 -0.38 -0.15 13 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.21 -0.38 0.15 14 1 0.00 0.00 0.02 0.17 -0.01 -0.29 -0.20 -0.05 0.30 15 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 19 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.1557 1479.3540 1524.6740 Red. masses -- 2.9812 1.9474 1.1327 Frc consts -- 3.5925 2.5110 1.5514 IR Inten -- 19.4167 3.0992 9.0836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 2 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 5 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 6 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 7 1 0.03 0.03 -0.26 0.29 0.01 -0.44 0.02 0.01 -0.03 8 1 0.06 0.20 -0.13 0.05 0.16 -0.14 0.25 0.22 0.38 9 1 0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 10 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 11 1 0.06 -0.20 -0.13 0.05 -0.16 -0.14 -0.25 0.22 -0.38 12 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 13 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 14 1 0.03 -0.03 -0.26 0.29 -0.01 -0.44 -0.02 0.01 0.03 15 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 19 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.2213 1558.6067 1589.5608 Red. masses -- 1.9604 1.6016 3.1584 Frc consts -- 2.7259 2.2924 4.7020 IR Inten -- 8.4827 0.9424 10.3841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 2 6 -0.01 0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 3 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 -0.13 0.07 0.15 4 6 -0.04 0.16 0.03 -0.04 0.12 0.02 0.14 -0.11 -0.14 5 6 -0.04 -0.16 0.03 -0.04 -0.12 0.03 -0.14 -0.11 0.14 6 6 0.02 0.05 -0.02 0.02 0.05 -0.03 0.13 0.07 -0.15 7 1 0.07 -0.05 -0.03 0.04 -0.05 -0.02 0.13 0.09 -0.23 8 1 -0.23 -0.24 -0.30 0.21 0.14 0.42 -0.09 -0.04 -0.28 9 1 0.31 -0.26 -0.17 -0.33 0.16 0.25 0.15 -0.10 -0.12 10 1 0.31 0.26 -0.17 -0.33 -0.16 0.25 -0.15 -0.10 0.11 11 1 -0.23 0.24 -0.30 0.21 -0.14 0.42 0.09 -0.04 0.28 12 1 0.13 -0.16 -0.09 0.10 -0.12 -0.06 -0.09 0.42 0.04 13 1 0.13 0.16 -0.09 0.10 0.12 -0.06 0.09 0.42 -0.04 14 1 0.07 0.05 -0.03 0.04 0.05 -0.02 -0.13 0.09 0.23 15 6 0.00 0.09 0.01 0.00 0.06 0.01 -0.01 0.00 0.00 16 1 0.04 -0.04 -0.08 0.02 -0.02 -0.06 0.02 -0.01 0.00 17 6 0.00 -0.09 0.01 0.00 -0.06 0.01 0.01 0.00 0.00 18 1 0.04 0.04 -0.08 0.02 0.02 -0.06 -0.02 -0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.6619 1904.9497 3034.6184 Red. masses -- 12.7092 12.5285 1.0748 Frc consts -- 25.5354 26.7865 5.8316 IR Inten -- 554.9975 253.4895 11.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 8 1 -0.01 0.02 -0.04 -0.01 -0.03 0.03 0.11 -0.04 -0.02 9 1 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.49 -0.22 -0.46 10 1 -0.02 -0.01 0.02 -0.01 0.02 0.01 0.48 -0.21 0.45 11 1 0.01 0.02 0.04 -0.01 0.03 0.03 -0.11 -0.03 0.02 12 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 15 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 16 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 19 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.12 -0.33 0.08 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3051.8732 3102.0353 3115.8091 Red. masses -- 1.0709 1.0903 1.0928 Frc consts -- 5.8768 6.1816 6.2510 IR Inten -- 28.7344 3.3989 9.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 2 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 3 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.24 -0.21 9 1 0.47 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 10 1 0.48 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 11 1 -0.17 -0.06 0.04 -0.61 -0.25 0.21 0.61 0.25 -0.21 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.2434 3184.1343 3194.4502 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4379 6.5018 6.5698 IR Inten -- 0.9421 6.9680 15.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 6 6 0.00 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.06 0.00 7 1 -0.03 0.29 -0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 8 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 12 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 13 1 0.32 -0.32 -0.45 -0.24 0.24 0.34 -0.15 0.15 0.21 14 1 0.04 0.29 0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.1243 3265.4387 3278.5474 Red. masses -- 1.0973 1.0897 1.0988 Frc consts -- 6.6246 6.8462 6.9586 IR Inten -- 13.5955 1.4738 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 -0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.47 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 -0.20 -0.41 0.52 -0.20 -0.43 0.54 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.20 -0.43 -0.54 -0.19 0.41 0.52 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.907752103.636122731.21991 X 1.00000 0.00006 0.00012 Y -0.00006 1.00000 0.00006 Z -0.00012 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04117 0.03171 Rotational constants (GHZ): 1.19606 0.85792 0.66078 1 imaginary frequencies ignored. Zero-point vibrational energy 476084.3 (Joules/Mol) 113.78688 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.08 156.98 194.98 233.95 260.45 (Kelvin) 323.27 343.59 524.39 585.33 596.72 759.19 805.04 852.96 865.63 902.89 1020.16 1054.47 1070.62 1101.27 1191.64 1206.30 1208.14 1257.50 1285.38 1292.29 1310.80 1378.33 1411.06 1416.95 1472.33 1478.18 1517.61 1538.25 1546.56 1604.31 1699.51 1708.27 1775.27 1822.86 1854.72 1896.95 1932.20 1972.20 2023.42 2057.67 2128.46 2193.66 2210.28 2242.48 2287.02 2656.93 2740.79 4366.13 4390.96 4463.13 4482.95 4565.58 4581.25 4596.10 4605.70 4698.23 4717.09 Zero-point correction= 0.181331 (Hartree/Particle) Thermal correction to Energy= 0.191668 Thermal correction to Enthalpy= 0.192612 Thermal correction to Gibbs Free Energy= 0.145144 Sum of electronic and zero-point Energies= -612.498004 Sum of electronic and thermal Energies= -612.487667 Sum of electronic and thermal Enthalpies= -612.486723 Sum of electronic and thermal Free Energies= -612.534192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.273 40.786 99.905 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.496 34.824 27.928 Vibration 1 0.596 1.975 4.557 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.866 Vibration 4 0.623 1.888 2.519 Vibration 5 0.630 1.866 2.318 Vibration 6 0.649 1.803 1.921 Vibration 7 0.657 1.781 1.812 Vibration 8 0.738 1.545 1.103 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.438 0.910 Vibration 11 0.883 1.189 0.592 Vibration 12 0.915 1.119 0.525 Vibration 13 0.950 1.047 0.462 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.173248D-66 -66.761331 -153.723646 Total V=0 0.441502D+17 16.644933 38.326374 Vib (Bot) 0.176000D-80 -80.754488 -185.944081 Vib (Bot) 1 0.362094D+01 0.558822 1.286734 Vib (Bot) 2 0.187749D+01 0.273577 0.629934 Vib (Bot) 3 0.150221D+01 0.176731 0.406937 Vib (Bot) 4 0.124230D+01 0.094226 0.216963 Vib (Bot) 5 0.110916D+01 0.044994 0.103603 Vib (Bot) 6 0.878622D+00 -0.056198 -0.129400 Vib (Bot) 7 0.821527D+00 -0.085378 -0.196590 Vib (Bot) 8 0.501390D+00 -0.299824 -0.690371 Vib (Bot) 9 0.435914D+00 -0.360599 -0.830310 Vib (Bot) 10 0.425063D+00 -0.371547 -0.855518 Vib (Bot) 11 0.303748D+00 -0.517486 -1.191556 Vib (Bot) 12 0.277899D+00 -0.556113 -1.280498 Vib (Bot) 13 0.253729D+00 -0.595631 -1.371490 Vib (Bot) 14 0.247766D+00 -0.605959 -1.395272 Vib (V=0) 0.448514D+03 2.651776 6.105939 Vib (V=0) 1 0.415530D+01 0.618602 1.424385 Vib (V=0) 2 0.244292D+01 0.387910 0.893196 Vib (V=0) 3 0.208324D+01 0.318738 0.733922 Vib (V=0) 4 0.183914D+01 0.264615 0.609300 Vib (V=0) 5 0.171665D+01 0.234682 0.540375 Vib (V=0) 6 0.151093D+01 0.179244 0.412724 Vib (V=0) 7 0.146172D+01 0.164864 0.379615 Vib (V=0) 8 0.120809D+01 0.082099 0.189041 Vib (V=0) 9 0.116334D+01 0.065707 0.151296 Vib (V=0) 10 0.115626D+01 0.063056 0.145192 Vib (V=0) 11 0.108503D+01 0.035443 0.081610 Vib (V=0) 12 0.107204D+01 0.030210 0.069562 Vib (V=0) 13 0.106069D+01 0.025590 0.058924 Vib (V=0) 14 0.105802D+01 0.024494 0.056401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105400D+07 6.022841 13.868105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004796 0.000004279 -0.000005762 2 6 0.000003039 -0.000003818 0.000009378 3 6 -0.000024617 -0.000008042 -0.000017437 4 6 0.000009830 -0.000000709 0.000002461 5 6 -0.000006002 -0.000001102 0.000001595 6 6 0.000028356 -0.000007640 0.000012734 7 1 0.000001354 -0.000000074 -0.000000644 8 1 0.000005116 -0.000003731 -0.000006026 9 1 0.000000311 -0.000000209 -0.000000628 10 1 -0.000001920 -0.000001516 0.000001568 11 1 -0.000000553 -0.000000163 -0.000000757 12 1 -0.000004586 -0.000000716 -0.000003289 13 1 0.000000671 -0.000000491 0.000000263 14 1 0.000000650 -0.000000138 0.000001846 15 6 0.000043818 0.000016370 0.000028535 16 1 -0.000007027 0.000001937 -0.000002612 17 6 -0.000042564 0.000003412 -0.000016860 18 1 0.000004490 0.000000179 0.000003149 19 6 0.000011612 -0.000011962 -0.000011586 20 6 -0.000016428 -0.000001248 0.000015334 21 8 -0.000009525 0.000005158 -0.000014969 22 8 -0.000003777 -0.000005960 0.000000893 23 8 0.000012547 0.000016182 0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043818 RMS 0.000011667 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 --- -0.07848 0.00069 0.00273 0.00426 0.00573 Eigenvalues --- 0.00772 0.00895 0.01355 0.01802 0.02154 Eigenvalues --- 0.02580 0.02777 0.03709 0.04073 0.04194 Eigenvalues --- 0.04495 0.04560 0.05244 0.05274 0.05391 Eigenvalues --- 0.05960 0.06104 0.06470 0.07536 0.08634 Eigenvalues --- 0.09502 0.09634 0.11491 0.11638 0.13048 Eigenvalues --- 0.15130 0.15565 0.15887 0.18974 0.19022 Eigenvalues --- 0.22573 0.22772 0.24120 0.25520 0.26522 Eigenvalues --- 0.27960 0.28018 0.37065 0.37621 0.46256 Eigenvalues --- 0.50032 0.54292 0.60169 0.61771 0.73333 Eigenvalues --- 0.77381 0.77695 0.79009 0.81308 0.88342 Eigenvalues --- 0.93640 0.98659 1.05760 1.08948 1.21302 Eigenvalues --- 1.21381 1.73589 1.83081 Eigenvalue 1 is -7.85D-02 should be greater than 0.000000 Eigenvector: X17 X15 X6 X3 Z17 1 0.39452 0.39312 -0.37410 -0.37230 0.31697 Z15 Z6 Z3 Y6 Y17 1 0.31583 -0.19190 -0.19059 0.10639 -0.10635 Angle between quadratic step and forces= 65.41 degrees. Linear search not attempted -- first point. TrRot= -0.000027 0.000190 -0.000020 -0.000036 -0.000008 -0.000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.95085 0.00000 0.00000 0.00059 0.00044 1.95129 Y1 -1.47180 0.00000 0.00000 -0.00090 -0.00085 -1.47265 Z1 2.72937 -0.00001 0.00000 0.00035 0.00034 2.72972 X2 1.95449 0.00000 0.00000 -0.00024 -0.00018 1.95431 Y2 1.47258 0.00000 0.00000 -0.00092 -0.00087 1.47171 Z2 2.72873 0.00001 0.00000 -0.00027 -0.00027 2.72846 X3 2.66987 -0.00002 0.00000 -0.00256 -0.00241 2.66747 Y3 2.58196 -0.00001 0.00000 -0.00106 -0.00106 2.58090 Z3 0.18943 -0.00002 0.00000 -0.00117 -0.00117 0.18825 X4 4.41202 0.00001 0.00000 -0.00095 -0.00088 4.41114 Y4 1.32140 0.00000 0.00000 -0.00004 -0.00016 1.32124 Z4 -1.32382 0.00000 0.00000 -0.00049 -0.00048 -1.32430 X5 4.40741 -0.00001 0.00000 0.00113 0.00102 4.40843 Y5 -1.33053 0.00000 0.00000 -0.00003 -0.00016 -1.33068 Z5 -1.32356 0.00000 0.00000 0.00038 0.00040 -1.32316 X6 2.65952 0.00003 0.00000 0.00286 0.00265 2.66216 Y6 -2.58441 -0.00001 0.00000 -0.00106 -0.00106 -2.58548 Z6 0.18923 0.00001 0.00000 0.00123 0.00123 0.19046 X7 2.43474 0.00000 0.00000 -0.00308 -0.00278 2.43197 Y7 4.61389 0.00000 0.00000 -0.00109 -0.00108 4.61281 Z7 -0.00827 0.00000 0.00000 -0.00093 -0.00093 -0.00920 X8 0.15016 0.00001 0.00000 -0.00001 0.00010 0.15026 Y8 2.23939 0.00000 0.00000 -0.00152 -0.00134 2.23805 Z8 3.38163 -0.00001 0.00000 0.00097 0.00095 3.38258 X9 3.36713 0.00000 0.00000 0.00067 0.00077 3.36789 Y9 2.15460 0.00000 0.00000 -0.00020 -0.00025 2.15435 Z9 4.08672 0.00000 0.00000 -0.00162 -0.00161 4.08511 X10 3.36415 0.00000 0.00000 -0.00045 -0.00066 3.36349 Y10 -2.15673 0.00000 0.00000 -0.00025 -0.00030 -2.15703 Z10 4.08514 0.00000 0.00000 0.00179 0.00180 4.08694 X11 0.14561 0.00000 0.00000 0.00029 0.00007 0.14568 Y11 -2.23350 0.00000 0.00000 -0.00141 -0.00123 -2.23473 Z11 3.38557 0.00000 0.00000 -0.00105 -0.00107 3.38451 X12 5.43042 0.00000 0.00000 -0.00194 -0.00178 5.42865 Y12 2.33670 0.00000 0.00000 0.00027 0.00007 2.33677 Z12 -2.79244 0.00000 0.00000 -0.00096 -0.00093 -2.79338 X13 5.42220 0.00000 0.00000 0.00183 0.00166 5.42386 Y13 -2.34962 0.00000 0.00000 0.00027 0.00007 -2.34955 Z13 -2.79204 0.00000 0.00000 0.00066 0.00068 -2.79136 X14 2.41934 0.00000 0.00000 0.00354 0.00319 2.42253 Y14 -4.61596 0.00000 0.00000 -0.00113 -0.00111 -4.61707 Z14 -0.00634 0.00000 0.00000 0.00110 0.00110 -0.00524 X15 -0.78066 0.00004 0.00000 0.00114 0.00122 -0.77944 Y15 1.32040 0.00002 0.00000 0.00064 0.00088 1.32128 Z15 -2.10542 0.00003 0.00000 0.00100 0.00097 -2.10445 X16 -0.23655 -0.00001 0.00000 -0.00018 0.00000 -0.23656 Y16 2.53011 0.00000 0.00000 0.00050 0.00071 2.53082 Z16 -3.65679 0.00000 0.00000 0.00037 0.00034 -3.65645 X17 -0.78099 -0.00004 0.00000 -0.00096 -0.00107 -0.78206 Y17 -1.32176 0.00000 0.00000 0.00059 0.00084 -1.32092 Z17 -2.10283 -0.00002 0.00000 -0.00048 -0.00051 -2.10334 X18 -0.24156 0.00000 0.00000 0.00014 -0.00004 -0.24161 Y18 -2.53360 0.00000 0.00000 0.00056 0.00077 -2.53283 Z18 -3.65429 0.00000 0.00000 -0.00002 -0.00005 -3.65433 X19 -2.80979 0.00001 0.00000 -0.00028 -0.00046 -2.81025 Y19 -2.14971 -0.00001 0.00000 0.00064 0.00103 -2.14868 Z19 -0.36573 -0.00001 0.00000 -0.00031 -0.00035 -0.36608 X20 -2.80614 -0.00002 0.00000 0.00007 0.00019 -2.80595 Y20 2.15349 0.00000 0.00000 0.00066 0.00105 2.15454 Z20 -0.36823 0.00002 0.00000 0.00040 0.00036 -0.36787 X21 -3.54286 -0.00001 0.00000 -0.00031 -0.00004 -3.54289 Y21 4.24048 0.00001 0.00000 0.00082 0.00126 4.24174 Z21 0.14408 -0.00001 0.00000 -0.00082 -0.00087 0.14321 X22 -3.55018 0.00000 0.00000 -0.00085 -0.00118 -3.55136 Y22 -4.23530 -0.00001 0.00000 0.00087 0.00131 -4.23399 Z22 0.14693 0.00000 0.00000 -0.00016 -0.00021 0.14672 X23 -3.84636 0.00001 0.00000 0.00019 0.00015 -3.84621 Y23 0.00295 0.00002 0.00000 0.00102 0.00149 0.00443 Z23 0.77001 0.00000 0.00000 0.00033 0.00028 0.77029 Item Value Threshold Converged? 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hours 17 minutes 58.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:13:17 2015.