Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3916. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO\EXO-s tartmaterial-frequencycalc-631Gd.chk 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 -0.31949 0.65495 0. C -0.31931 2.11675 0.00015 H -0.89478 0.16306 -0.78093 H -0.89443 2.60894 -0.78072 C 1.15563 0.6141 2.02067 H 2.20505 0.25043 1.93698 H 0.78726 0.24721 3.00127 C 1.15563 2.15682 2.02096 H 0.78699 2.52335 3.00161 H 2.20507 2.52052 1.93769 C 4.81233 1.38554 0.93391 C 3.24948 2.05804 -0.60048 C 3.24942 0.71362 -0.60067 H 4.59335 1.3854 2.00892 H 2.71929 -0.06306 -1.10808 H 5.87388 1.38553 0.65392 C 0.35227 2.8062 0.93456 H 0.35492 3.89506 0.95482 C 0.352 -0.03485 0.93422 H 0.35439 -1.12372 0.95424 O 4.17681 0.21953 0.33318 O 4.17693 2.55178 0.33351 H 2.71943 2.83492 -1.10767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319489 0.654952 0.000000 2 6 0 -0.319314 2.116748 0.000152 3 1 0 -0.894781 0.163061 -0.780926 4 1 0 -0.894429 2.608939 -0.780716 5 6 0 1.155631 0.614104 2.020667 6 1 0 2.205049 0.250432 1.936981 7 1 0 0.787256 0.247207 3.001274 8 6 0 1.155633 2.156823 2.020962 9 1 0 0.786993 2.523352 3.001608 10 1 0 2.205072 2.520516 1.937692 11 6 0 4.812332 1.385542 0.933914 12 6 0 3.249483 2.058044 -0.600480 13 6 0 3.249418 0.713622 -0.600670 14 1 0 4.593348 1.385404 2.008919 15 1 0 2.719285 -0.063063 -1.108083 16 1 0 5.873881 1.385528 0.653922 17 6 0 0.352273 2.806199 0.934563 18 1 0 0.354916 3.895061 0.954818 19 6 0 0.352002 -0.034854 0.934219 20 1 0 0.354389 -1.123721 0.954243 21 8 0 4.176814 0.219533 0.333183 22 8 0 4.176931 2.551781 0.333506 23 1 0 2.719426 2.834924 -1.107674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 H 1.087549 2.181315 0.000000 4 H 2.181315 1.087549 2.445877 0.000000 5 C 2.502148 2.918199 3.500936 4.003731 0.000000 6 H 3.207619 3.688747 4.123542 4.749231 1.113794 7 H 3.224714 3.704918 4.140213 4.765426 1.109911 8 C 2.918199 2.502149 4.003730 3.500937 1.542719 9 H 3.704709 3.224590 4.765176 4.140106 2.177927 10 H 3.688955 3.207743 4.749480 4.123647 2.177755 11 C 5.267024 5.266913 6.083278 6.083074 3.891993 12 C 3.881598 3.619464 4.560531 4.184254 3.652340 13 C 3.619577 3.881443 4.184494 4.560275 3.356375 14 H 5.357731 5.357636 6.276696 6.276527 3.523200 15 H 3.313237 3.900365 3.635882 4.506184 3.562674 16 H 6.270501 6.270388 7.026236 7.026019 4.972421 17 C 2.439782 1.341453 3.388838 2.129639 2.574934 18 H 3.444533 2.127997 4.301438 2.495406 3.541449 19 C 1.341453 2.439783 2.129639 3.388839 1.499111 20 H 2.127996 3.444533 2.495405 4.301439 2.190727 21 O 4.529607 4.891370 5.192831 5.715552 3.482935 22 O 4.891521 4.529525 5.715785 5.192634 3.966025 23 H 3.900541 3.313155 4.506451 3.635646 4.142947 6 7 8 9 10 6 H 0.000000 7 H 1.772813 0.000000 8 C 2.177763 2.177922 0.000000 9 H 2.882790 2.276145 1.109913 0.000000 10 H 2.270084 2.882593 1.113791 1.772816 0.000000 11 C 3.015385 4.665943 3.892043 4.666190 3.015550 12 C 3.285881 4.723804 3.356474 4.388098 2.783341 13 C 2.782970 4.387913 3.652357 4.723882 3.286153 14 H 2.645243 4.094704 3.523225 4.094960 2.645262 15 H 3.104051 4.551463 4.142924 5.226170 4.026914 16 H 4.049076 5.716606 4.972480 5.716879 4.049249 17 C 3.312033 3.317972 1.499112 2.131116 2.126205 18 H 4.203684 4.204966 2.190726 2.501525 2.505692 19 C 2.126194 2.131131 2.574933 3.317790 3.312211 20 H 2.505795 2.501430 3.541447 4.204758 4.203886 21 O 2.541846 4.313766 3.966009 4.890702 3.428810 22 O 3.428653 4.890597 3.483065 4.314077 2.542168 23 H 4.026674 5.226185 3.562812 4.551656 3.104459 11 12 13 14 15 11 C 0.000000 12 C 2.291096 0.000000 13 C 2.291097 1.344422 0.000000 14 H 1.097082 3.011209 3.011211 0.000000 15 H 3.263289 2.244519 1.068526 3.914826 0.000000 16 H 1.097853 2.985509 2.985509 1.864345 3.892884 17 C 4.680854 3.363022 3.889635 4.599958 4.243561 18 H 5.115338 3.764585 4.573755 5.037243 5.050995 19 C 4.681033 3.889848 3.363200 4.600122 3.126631 20 H 5.115669 4.574097 3.764940 5.037541 3.312237 21 O 1.457512 2.260928 1.405798 2.083470 2.069177 22 O 1.457511 1.405797 2.260928 2.083470 3.322697 23 H 3.263288 1.068526 2.244519 3.914823 2.897986 16 17 18 19 20 16 H 0.000000 17 C 5.708346 0.000000 18 H 6.070195 1.089054 0.000000 19 C 5.708519 2.841052 3.929970 0.000000 20 H 6.070528 3.929969 5.018782 1.089054 0.000000 21 O 2.083856 4.656137 5.338805 3.880095 4.098899 22 O 2.083855 3.879949 4.098564 4.656352 5.339143 23 H 3.892885 3.126495 3.311898 4.243777 5.051313 21 22 23 21 O 0.000000 22 O 2.332249 0.000000 23 H 3.322697 2.069176 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.314108 -0.730730 -0.852054 2 6 0 -2.313943 0.731066 -0.851920 3 1 0 -2.805533 -1.222638 -1.688290 4 1 0 -2.805193 1.223239 -1.688102 5 6 0 -1.055931 -0.771533 1.310368 6 1 0 -0.003488 -1.135210 1.335697 7 1 0 -1.523771 -1.138406 2.247616 8 6 0 -1.055952 0.771185 1.310625 9 1 0 -1.524056 1.137739 2.247867 10 1 0 -0.003527 1.134874 1.336353 11 6 0 2.693576 -0.000131 0.607697 12 6 0 1.297841 0.672339 -1.080151 13 6 0 1.297789 -0.672083 -1.080315 14 1 0 2.364562 -0.000242 1.654281 15 1 0 0.822986 -1.448779 -1.639828 16 1 0 3.778393 -0.000154 0.439019 17 6 0 -1.742616 1.420537 0.146936 18 1 0 -1.742077 2.509400 0.167329 19 6 0 -1.742864 -1.420515 0.146632 20 1 0 -1.742566 -2.509382 0.166821 21 8 0 2.123604 -1.166153 -0.055526 22 8 0 2.123699 1.166096 -0.055247 23 1 0 0.823098 1.449207 -1.639475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406934 0.7571876 0.7189610 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.5057645670 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= 189 RedAO= T EigKep= 9.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.521572686 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D+02 7.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D+01 1.76D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.33D-01 9.22D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.96D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-06 1.90D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-09 4.25D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.41D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 90.58 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17541 -19.17541 -10.29679 -10.23328 -10.23248 Alpha occ. eigenvalues -- -10.18178 -10.18158 -10.18004 -10.18003 -10.17614 Alpha occ. eigenvalues -- -10.17581 -1.09165 -1.00223 -0.82663 -0.76411 Alpha occ. eigenvalues -- -0.73490 -0.73434 -0.64565 -0.61109 -0.61026 Alpha occ. eigenvalues -- -0.58446 -0.53214 -0.50604 -0.49706 -0.46514 Alpha occ. eigenvalues -- -0.44567 -0.44453 -0.43645 -0.41957 -0.40677 Alpha occ. eigenvalues -- -0.38891 -0.37836 -0.36411 -0.35369 -0.35035 Alpha occ. eigenvalues -- -0.33588 -0.32344 -0.31332 -0.30224 -0.19916 Alpha occ. eigenvalues -- -0.19144 Alpha virt. eigenvalues -- -0.01652 0.04052 0.07856 0.10243 0.10771 Alpha virt. eigenvalues -- 0.10805 0.12232 0.12660 0.14338 0.14631 Alpha virt. eigenvalues -- 0.15576 0.16625 0.16665 0.17681 0.18017 Alpha virt. eigenvalues -- 0.19897 0.20784 0.23975 0.24568 0.25729 Alpha virt. eigenvalues -- 0.27615 0.32754 0.34785 0.38813 0.42691 Alpha virt. eigenvalues -- 0.45922 0.48610 0.49274 0.51804 0.52335 Alpha virt. eigenvalues -- 0.54057 0.54192 0.55753 0.57394 0.58817 Alpha virt. eigenvalues -- 0.59190 0.60527 0.61176 0.63741 0.64211 Alpha virt. eigenvalues -- 0.67307 0.68753 0.68922 0.70803 0.71579 Alpha virt. eigenvalues -- 0.74266 0.78114 0.79221 0.80046 0.82216 Alpha virt. eigenvalues -- 0.84054 0.85226 0.85247 0.85763 0.87282 Alpha virt. eigenvalues -- 0.88267 0.88418 0.90205 0.91158 0.91356 Alpha virt. eigenvalues -- 0.93607 0.93876 0.94256 0.95687 1.00092 Alpha virt. eigenvalues -- 1.01471 1.05325 1.05581 1.08498 1.14152 Alpha virt. eigenvalues -- 1.15358 1.16642 1.18196 1.18204 1.22976 Alpha virt. eigenvalues -- 1.27290 1.28179 1.33817 1.38427 1.41605 Alpha virt. eigenvalues -- 1.41774 1.45280 1.47180 1.48041 1.50807 Alpha virt. eigenvalues -- 1.52288 1.56913 1.58034 1.70763 1.71856 Alpha virt. eigenvalues -- 1.72149 1.73274 1.84483 1.85673 1.87486 Alpha virt. eigenvalues -- 1.89404 1.90824 1.90841 1.91428 1.92665 Alpha virt. eigenvalues -- 1.94876 1.98577 2.01466 2.02627 2.03996 Alpha virt. eigenvalues -- 2.05282 2.13413 2.16595 2.18223 2.19490 Alpha virt. eigenvalues -- 2.21076 2.22796 2.22891 2.23837 2.24581 Alpha virt. eigenvalues -- 2.34032 2.37072 2.38527 2.39414 2.45628 Alpha virt. eigenvalues -- 2.49764 2.52264 2.56054 2.58237 2.59851 Alpha virt. eigenvalues -- 2.64781 2.66953 2.68171 2.71054 2.71113 Alpha virt. eigenvalues -- 2.73451 2.79214 2.83298 2.87921 2.98821 Alpha virt. eigenvalues -- 3.10123 3.23516 3.93312 4.00679 4.09888 Alpha virt. eigenvalues -- 4.17000 4.22289 4.22411 4.30188 4.36571 Alpha virt. eigenvalues -- 4.38585 4.47309 4.68870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839841 0.417482 0.362025 -0.050502 -0.022960 -0.001816 2 C 0.417482 4.839841 -0.050502 0.362025 -0.033324 0.001481 3 H 0.362025 -0.050502 0.623808 -0.006478 0.006559 -0.000168 4 H -0.050502 0.362025 -0.006478 0.623809 -0.000130 0.000013 5 C -0.022960 -0.033324 0.006559 -0.000130 5.083257 0.355912 6 H -0.001816 0.001481 -0.000168 0.000013 0.355912 0.588673 7 H -0.001074 0.001424 -0.000175 0.000012 0.361737 -0.037915 8 C -0.033325 -0.022958 -0.000130 0.006559 0.338708 -0.033062 9 H 0.001425 -0.001078 0.000012 -0.000175 -0.032581 0.004486 10 H 0.001481 -0.001812 0.000013 -0.000168 -0.033062 -0.012483 11 C -0.000010 -0.000010 0.000000 0.000000 0.000104 0.000172 12 C -0.001167 -0.000488 -0.000003 -0.000011 0.001075 -0.000931 13 C -0.000486 -0.001168 -0.000011 -0.000003 0.000598 -0.005563 14 H -0.000002 -0.000002 0.000000 0.000000 0.001353 -0.002697 15 H 0.002685 -0.000310 0.000051 -0.000003 -0.000637 -0.000830 16 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000250 17 C -0.029805 0.671976 0.006544 -0.051508 -0.027990 0.001800 18 H 0.005739 -0.038393 -0.000159 -0.008061 0.004721 -0.000141 19 C 0.671976 -0.029806 -0.051507 0.006544 0.373788 -0.034490 20 H -0.038393 0.005739 -0.008061 -0.000159 -0.055616 -0.000773 21 O 0.000042 0.000008 0.000000 0.000000 -0.005460 0.016256 22 O 0.000008 0.000042 0.000000 0.000000 -0.000266 0.000595 23 H -0.000310 0.002686 -0.000003 0.000051 0.000153 0.000032 7 8 9 10 11 12 1 C -0.001074 -0.033325 0.001425 0.001481 -0.000010 -0.001167 2 C 0.001424 -0.022958 -0.001078 -0.001812 -0.000010 -0.000488 3 H -0.000175 -0.000130 0.000012 0.000013 0.000000 -0.000003 4 H 0.000012 0.006559 -0.000175 -0.000168 0.000000 -0.000011 5 C 0.361737 0.338708 -0.032581 -0.033062 0.000104 0.001075 6 H -0.037915 -0.033062 0.004486 -0.012483 0.000172 -0.000931 7 H 0.608702 -0.032580 -0.012658 0.004484 -0.000025 0.000021 8 C -0.032580 5.083238 0.361737 0.355921 0.000103 0.000596 9 H -0.012658 0.361737 0.608701 -0.037915 -0.000025 0.000218 10 H 0.004484 0.355921 -0.037915 0.588681 0.000172 -0.005556 11 C -0.000025 0.000103 -0.000025 0.000172 4.673151 -0.053415 12 C 0.000021 0.000596 0.000218 -0.005556 -0.053415 4.841433 13 C 0.000218 0.001074 0.000021 -0.000931 -0.053412 0.612617 14 H 0.000011 0.001352 0.000011 -0.002695 0.360008 0.005209 15 H 0.000026 0.000153 -0.000003 0.000032 0.006072 -0.039846 16 H 0.000000 -0.000027 0.000000 0.000250 0.364231 0.004715 17 C 0.001925 0.373785 -0.033899 -0.034485 -0.000042 0.001551 18 H -0.000148 -0.055616 -0.001031 -0.000775 0.000002 -0.000186 19 C -0.033894 -0.027989 0.001923 0.001802 -0.000042 -0.001748 20 H -0.001034 0.004721 -0.000148 -0.000141 0.000002 0.000004 21 O 0.000039 -0.000265 -0.000006 0.000594 0.247208 -0.041426 22 O -0.000006 -0.005454 0.000039 0.016243 0.247211 0.232526 23 H -0.000003 -0.000637 0.000026 -0.000829 0.006072 0.372449 13 14 15 16 17 18 1 C -0.000486 -0.000002 0.002685 0.000000 -0.029805 0.005739 2 C -0.001168 -0.000002 -0.000310 0.000000 0.671976 -0.038393 3 H -0.000011 0.000000 0.000051 0.000000 0.006544 -0.000159 4 H -0.000003 0.000000 -0.000003 0.000000 -0.051508 -0.008061 5 C 0.000598 0.001353 -0.000637 -0.000027 -0.027990 0.004721 6 H -0.005563 -0.002697 -0.000830 0.000250 0.001800 -0.000141 7 H 0.000218 0.000011 0.000026 0.000000 0.001925 -0.000148 8 C 0.001074 0.001352 0.000153 -0.000027 0.373785 -0.055616 9 H 0.000021 0.000011 -0.000003 0.000000 -0.033899 -0.001031 10 H -0.000931 -0.002695 0.000032 0.000250 -0.034485 -0.000775 11 C -0.053412 0.360008 0.006072 0.364231 -0.000042 0.000002 12 C 0.612617 0.005209 -0.039846 0.004715 0.001551 -0.000186 13 C 4.841464 0.005211 0.372450 0.004714 -0.001748 0.000004 14 H 0.005211 0.623885 -0.000188 -0.061085 0.000022 0.000001 15 H 0.372450 -0.000188 0.521607 -0.000146 -0.000240 -0.000001 16 H 0.004714 -0.061085 -0.000146 0.611829 -0.000001 0.000000 17 C -0.001748 0.000022 -0.000240 -0.000001 4.897725 0.360551 18 H 0.000004 0.000001 -0.000001 0.000000 0.360551 0.611545 19 C 0.001551 0.000022 0.004603 -0.000001 -0.030569 0.000064 20 H -0.000186 0.000001 0.000210 0.000000 0.000064 0.000009 21 O 0.232516 -0.042925 -0.037083 -0.041173 0.000015 0.000000 22 O -0.041427 -0.042925 0.002554 -0.041174 -0.000248 -0.000033 23 H -0.039847 -0.000188 0.000134 -0.000146 0.004604 0.000210 19 20 21 22 23 1 C 0.671976 -0.038393 0.000042 0.000008 -0.000310 2 C -0.029806 0.005739 0.000008 0.000042 0.002686 3 H -0.051507 -0.008061 0.000000 0.000000 -0.000003 4 H 0.006544 -0.000159 0.000000 0.000000 0.000051 5 C 0.373788 -0.055616 -0.005460 -0.000266 0.000153 6 H -0.034490 -0.000773 0.016256 0.000595 0.000032 7 H -0.033894 -0.001034 0.000039 -0.000006 -0.000003 8 C -0.027989 0.004721 -0.000265 -0.005454 -0.000637 9 H 0.001923 -0.000148 -0.000006 0.000039 0.000026 10 H 0.001802 -0.000141 0.000594 0.016243 -0.000829 11 C -0.000042 0.000002 0.247208 0.247211 0.006072 12 C -0.001748 0.000004 -0.041426 0.232526 0.372449 13 C 0.001551 -0.000186 0.232516 -0.041427 -0.039847 14 H 0.000022 0.000001 -0.042925 -0.042925 -0.000188 15 H 0.004603 0.000210 -0.037083 0.002554 0.000134 16 H -0.000001 0.000000 -0.041173 -0.041174 -0.000146 17 C -0.030569 0.000064 0.000015 -0.000248 0.004604 18 H 0.000064 0.000009 0.000000 -0.000033 0.000210 19 C 4.897726 0.360551 -0.000248 0.000015 -0.000240 20 H 0.360551 0.611545 -0.000033 0.000000 -0.000001 21 O -0.000248 -0.000033 8.200442 -0.038856 0.002554 22 O 0.000015 0.000000 -0.038856 8.200441 -0.037083 23 H -0.000240 -0.000001 0.002554 -0.037083 0.521608 Mulliken charges: 1 1 C -0.122855 2 C -0.122854 3 H 0.118185 4 H 0.118184 5 C -0.315914 6 H 0.161199 7 H 0.140913 8 C -0.315903 9 H 0.140920 10 H 0.161181 11 C 0.202473 12 C 0.072363 13 C 0.072344 14 H 0.155619 15 H 0.168710 16 H 0.157792 17 C -0.110027 18 H 0.121699 19 C -0.110032 20 H 0.121699 21 O -0.492200 22 O -0.492204 23 H 0.168708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 2 C -0.004670 5 C -0.013801 8 C -0.013803 11 C 0.515884 12 C 0.241071 13 C 0.241054 17 C 0.011671 19 C 0.011667 21 O -0.492200 22 O -0.492204 APT charges: 1 1 C -0.016348 2 C -0.016355 3 H 0.002664 4 H 0.002665 5 C 0.075405 6 H -0.010639 7 H -0.042639 8 C 0.075419 9 H -0.042641 10 H -0.010656 11 C 0.726373 12 C 0.196969 13 C 0.196939 14 H -0.041084 15 H 0.102758 16 H -0.062985 17 C -0.002916 18 H -0.005676 19 C -0.002914 20 H -0.005678 21 O -0.610715 22 O -0.610701 23 H 0.102755 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013684 2 C -0.013690 5 C 0.022128 8 C 0.022122 11 C 0.622304 12 C 0.299724 13 C 0.299697 17 C -0.008592 19 C -0.008592 21 O -0.610715 22 O -0.610701 Electronic spatial extent (au): = 1790.2024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1191 Y= 0.0000 Z= 0.0192 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4450 YY= -65.7303 ZZ= -60.7485 XY= -0.0002 XZ= 3.3606 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1371 YY= -1.4224 ZZ= 3.5594 XY= -0.0002 XZ= 3.3606 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.6348 YYY= 0.0023 ZZZ= -0.4653 XYY= -5.7066 XXY= -0.0033 XXZ= 3.7058 XZZ= 3.8785 YZZ= -0.0008 YYZ= -4.6274 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1444.0974 YYYY= -463.9727 ZZZZ= -409.5246 XXXY= -0.0059 XXXZ= 47.9073 YYYX= 0.0052 YYYZ= -0.0021 ZZZX= 9.4335 ZZZY= 0.0014 XXYY= -345.8418 XXZZ= -295.5252 YYZZ= -140.7174 XXYZ= -0.0049 YYXZ= -1.9265 ZZXY= -0.0018 N-N= 6.115057645670D+02 E-N=-2.387940359124D+03 KE= 4.957302990151D+02 Exact polarizability: 82.830 0.000 99.232 18.412 -0.001 89.667 Approx polarizability: 111.224 0.001 176.726 32.142 0.002 137.992 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 --- -51.2721 -35.6627 -6.8568 -0.0006 0.0004 0.0007 Low frequencies --- 31.4029 65.4646 98.8265 Diagonal vibrational polarizability: 76.1855076 20.7806381 30.3907365 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 -- 6.6137 65.4184 78.1202 Red. masses -- 3.0891 6.5636 4.0622 Frc consts -- 0.0001 0.0165 0.0146 IR Inten -- 0.0263 6.8669 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.07 0.17 0.00 0.01 -0.02 0.11 -0.06 2 6 0.14 -0.02 -0.07 0.17 0.00 0.01 0.02 0.11 0.06 3 1 -0.29 0.00 0.14 0.19 0.00 0.00 -0.03 0.19 -0.11 4 1 0.29 0.00 -0.14 0.19 0.00 0.00 0.03 0.19 0.11 5 6 0.01 -0.07 -0.02 0.14 0.00 0.03 -0.07 -0.11 -0.04 6 1 0.01 -0.08 -0.21 0.13 0.00 0.03 -0.10 -0.19 0.01 7 1 0.18 -0.09 0.06 0.12 0.00 0.02 -0.16 -0.12 -0.08 8 6 -0.01 -0.07 0.02 0.14 0.00 0.03 0.07 -0.11 0.04 9 1 -0.18 -0.09 -0.06 0.12 0.00 0.02 0.16 -0.12 0.08 10 1 -0.01 -0.08 0.21 0.13 0.00 0.03 0.10 -0.19 -0.01 11 6 0.00 0.04 0.00 -0.23 0.00 0.03 0.00 0.17 0.00 12 6 0.00 0.06 0.01 0.00 0.00 -0.15 -0.04 -0.14 -0.09 13 6 0.00 0.06 -0.01 0.00 0.00 -0.15 0.04 -0.14 0.09 14 1 0.00 0.03 0.00 -0.14 0.00 0.05 0.00 0.30 0.00 15 1 -0.02 0.07 -0.01 0.20 0.00 -0.32 0.10 -0.26 0.20 16 1 0.00 0.03 0.00 -0.24 0.00 -0.08 0.00 0.22 0.00 17 6 0.21 -0.04 -0.09 0.16 0.00 0.01 0.06 0.01 0.11 18 1 0.41 -0.04 -0.18 0.17 0.00 0.01 0.10 0.01 0.19 19 6 -0.21 -0.04 0.09 0.16 0.00 0.01 -0.06 0.01 -0.11 20 1 -0.41 -0.04 0.18 0.16 0.00 0.01 -0.10 0.01 -0.19 21 8 -0.01 0.05 -0.01 -0.30 0.00 0.08 0.07 0.05 0.16 22 8 0.01 0.05 0.01 -0.30 0.00 0.08 -0.07 0.05 -0.16 23 1 0.02 0.07 0.01 0.20 0.00 -0.32 -0.10 -0.26 -0.20 4 5 6 A A A Frequencies -- 100.3634 116.3863 136.7462 Red. masses -- 3.7526 3.5228 3.6682 Frc consts -- 0.0223 0.0281 0.0404 IR Inten -- 12.9729 0.0014 0.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 -0.07 -0.03 0.04 0.02 0.04 0.00 0.01 2 6 0.21 0.00 -0.07 0.03 0.04 -0.02 0.04 0.00 0.01 3 1 0.33 0.00 -0.14 -0.09 0.04 0.06 0.11 0.00 -0.03 4 1 0.33 0.00 -0.14 0.09 0.04 -0.06 0.11 0.00 -0.03 5 6 -0.09 0.00 0.10 0.13 0.06 -0.07 -0.15 0.00 0.12 6 1 -0.09 0.00 0.22 0.18 0.20 -0.27 -0.14 0.01 0.15 7 1 -0.19 -0.01 0.05 0.35 -0.07 -0.01 -0.18 -0.01 0.10 8 6 -0.09 0.00 0.10 -0.13 0.06 0.07 -0.15 0.00 0.12 9 1 -0.19 0.01 0.05 -0.35 -0.07 0.01 -0.18 0.01 0.10 10 1 -0.09 0.00 0.22 -0.18 0.20 0.27 -0.14 -0.01 0.15 11 6 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.10 0.00 0.06 12 6 -0.18 0.00 0.07 -0.10 -0.11 0.04 0.18 0.00 -0.16 13 6 -0.18 0.00 0.07 0.11 -0.11 -0.04 0.18 0.00 -0.16 14 1 -0.17 0.00 -0.07 0.00 -0.10 0.00 -0.33 0.00 -0.01 15 1 -0.31 0.00 0.19 0.24 -0.15 -0.10 0.30 0.00 -0.27 16 1 -0.03 0.00 0.10 0.00 0.19 0.00 -0.06 0.00 0.31 17 6 0.06 0.00 0.01 -0.01 0.05 -0.01 -0.07 0.00 0.07 18 1 0.07 0.00 0.01 0.02 0.05 -0.03 -0.08 0.00 0.08 19 6 0.06 0.00 0.01 0.01 0.05 0.01 -0.07 0.00 0.07 20 1 0.07 0.00 0.01 -0.02 0.05 0.03 -0.08 0.00 0.08 21 8 0.03 0.00 -0.10 0.19 -0.04 -0.08 0.05 0.00 -0.07 22 8 0.03 0.00 -0.10 -0.19 -0.04 0.08 0.05 0.00 -0.07 23 1 -0.31 0.00 0.19 -0.24 -0.15 0.10 0.30 0.00 -0.27 7 8 9 A A A Frequencies -- 141.2039 159.4809 311.9005 Red. masses -- 2.3736 2.6755 2.3531 Frc consts -- 0.0279 0.0401 0.1349 IR Inten -- 9.9836 0.0145 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 -0.01 0.01 0.00 0.11 0.00 -0.07 2 6 -0.05 0.00 0.03 0.01 0.01 0.00 0.11 0.00 -0.07 3 1 -0.10 0.00 0.06 -0.06 0.01 0.03 0.07 0.00 -0.04 4 1 -0.10 0.00 0.06 0.06 0.01 -0.03 0.07 0.00 -0.04 5 6 0.09 0.00 -0.05 0.16 -0.01 -0.10 0.07 0.00 -0.05 6 1 0.09 -0.01 -0.08 0.22 0.17 -0.32 0.08 0.01 -0.29 7 1 0.12 0.01 -0.03 0.39 -0.19 -0.05 0.30 -0.01 0.06 8 6 0.09 0.00 -0.05 -0.16 -0.01 0.10 0.07 0.00 -0.05 9 1 0.12 -0.01 -0.03 -0.39 -0.19 0.05 0.30 0.01 0.06 10 1 0.09 0.01 -0.08 -0.22 0.17 0.32 0.08 -0.01 -0.29 11 6 -0.20 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 -0.04 0.00 0.02 0.06 0.00 -0.04 -0.01 0.00 0.01 13 6 -0.04 0.00 0.02 -0.06 0.00 0.04 -0.01 0.00 0.01 14 1 -0.62 0.00 0.04 0.00 0.11 0.00 -0.01 0.00 0.01 15 1 -0.06 0.00 0.04 -0.15 0.00 0.12 -0.03 0.00 0.03 16 1 -0.14 0.00 0.61 0.00 -0.12 0.00 -0.01 0.00 0.02 17 6 0.03 0.00 -0.01 -0.05 0.00 0.04 -0.17 0.00 0.10 18 1 0.04 0.00 -0.02 -0.06 0.00 0.05 -0.43 0.00 0.25 19 6 0.03 0.00 -0.01 0.05 0.00 -0.04 -0.17 0.00 0.10 20 1 0.04 0.00 -0.02 0.06 0.00 -0.05 -0.43 0.00 0.25 21 8 0.07 0.00 -0.07 -0.12 0.00 0.10 0.00 0.00 0.00 22 8 0.07 0.00 -0.07 0.12 0.00 -0.10 0.00 0.00 0.00 23 1 -0.06 0.00 0.04 0.15 0.00 -0.12 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 494.3146 524.8915 528.5117 Red. masses -- 2.2071 3.8279 4.4872 Frc consts -- 0.3177 0.6214 0.7385 IR Inten -- 0.0030 1.7562 0.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.09 0.08 0.10 0.07 0.07 0.14 0.14 2 6 -0.15 0.00 0.09 -0.08 0.10 -0.07 -0.07 0.14 -0.14 3 1 0.46 0.00 -0.28 0.15 0.02 0.08 0.08 0.02 0.20 4 1 -0.46 0.00 0.28 -0.15 0.02 -0.08 -0.08 0.02 -0.20 5 6 -0.02 0.01 0.00 0.06 -0.11 0.09 0.07 -0.16 0.14 6 1 0.00 0.01 -0.28 0.07 -0.07 0.06 0.09 -0.12 0.17 7 1 0.24 0.00 0.12 0.11 -0.08 0.13 0.05 -0.10 0.15 8 6 0.02 0.01 0.00 -0.06 -0.11 -0.09 -0.07 -0.16 -0.14 9 1 -0.24 0.00 -0.12 -0.11 -0.08 -0.13 -0.05 -0.10 -0.15 10 1 0.00 0.01 0.28 -0.07 -0.07 -0.06 -0.09 -0.12 -0.17 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.02 0.00 0.02 0.18 0.00 -0.15 -0.14 0.00 0.12 13 6 0.02 0.00 -0.02 -0.18 0.00 0.15 0.14 0.00 -0.12 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 1 0.05 0.00 -0.04 -0.42 0.01 0.34 0.34 -0.01 -0.28 16 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 17 6 0.13 0.00 -0.07 -0.02 0.02 -0.08 -0.06 0.04 -0.09 18 1 -0.02 0.00 0.01 0.04 0.02 0.08 0.06 0.03 0.11 19 6 -0.13 0.00 0.07 0.02 0.02 0.08 0.06 0.04 0.09 20 1 0.02 0.00 -0.01 -0.04 0.02 -0.08 -0.06 0.03 -0.11 21 8 -0.01 0.00 0.01 0.10 0.00 -0.09 -0.08 0.00 0.07 22 8 0.01 0.00 -0.01 -0.10 0.00 0.09 0.08 0.00 -0.07 23 1 -0.05 0.00 0.04 0.42 0.01 -0.34 -0.34 -0.01 0.28 13 14 15 A A A Frequencies -- 590.1982 657.8778 677.0177 Red. masses -- 6.4262 1.2633 1.0925 Frc consts -- 1.3189 0.3222 0.2950 IR Inten -- 0.1965 83.3255 64.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.20 0.00 0.00 0.00 -0.03 0.00 0.01 2 6 0.11 0.04 0.20 0.00 0.00 0.00 -0.03 0.00 0.01 3 1 0.06 0.25 0.05 0.02 0.00 -0.01 0.38 -0.01 -0.23 4 1 0.06 -0.25 0.05 0.02 0.00 -0.01 0.38 0.01 -0.23 5 6 -0.11 -0.06 -0.18 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 -0.06 0.08 -0.10 0.00 0.00 -0.01 0.01 0.04 -0.21 7 1 -0.04 0.08 -0.09 0.01 0.00 0.00 0.20 -0.04 0.09 8 6 -0.11 0.06 -0.18 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.04 -0.08 -0.09 0.01 0.00 0.00 0.20 0.04 0.09 10 1 -0.06 -0.08 -0.10 0.00 0.00 -0.01 0.01 -0.04 -0.21 11 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 0.00 0.07 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.08 0.00 0.07 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 -0.02 0.00 0.01 0.55 -0.02 -0.44 -0.02 0.00 0.02 16 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.38 0.00 -0.01 0.00 0.00 -0.04 0.00 0.02 18 1 0.01 0.38 -0.05 0.01 0.00 -0.01 0.39 0.00 -0.22 19 6 0.00 -0.38 0.00 -0.01 0.00 0.00 -0.04 0.00 0.02 20 1 0.01 -0.38 -0.05 0.01 0.00 -0.01 0.39 0.00 -0.22 21 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.55 0.02 -0.44 -0.02 0.00 0.02 16 17 18 A A A Frequencies -- 704.9231 714.5594 795.0876 Red. masses -- 7.9195 1.4206 1.4660 Frc consts -- 2.3186 0.4274 0.5460 IR Inten -- 3.2286 3.1465 0.8854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.12 0.00 -0.07 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.07 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.26 0.00 0.15 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.26 0.00 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 6 1 0.00 0.02 0.00 0.00 0.00 0.01 0.03 0.00 0.12 7 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 9 1 0.00 0.01 0.00 0.01 0.00 0.00 0.10 0.00 0.08 10 1 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.12 11 6 0.12 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.10 -0.02 -0.13 -0.10 0.00 0.09 0.00 0.00 0.00 13 6 -0.10 0.02 -0.13 0.10 0.00 -0.09 0.00 0.00 0.00 14 1 0.19 0.00 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.12 -0.35 0.19 -0.54 0.02 0.43 0.03 -0.01 -0.02 16 1 0.17 0.00 0.26 0.00 0.02 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.52 0.01 -0.30 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 20 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.52 0.01 0.30 21 8 0.02 0.44 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.44 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 0.35 0.19 0.54 0.02 -0.43 -0.03 -0.01 0.02 19 20 21 A A A Frequencies -- 829.9054 855.9433 886.3015 Red. masses -- 9.5920 4.2591 4.5039 Frc consts -- 3.8924 1.8385 2.0845 IR Inten -- 1.0526 1.3885 77.6942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.06 -0.03 -0.10 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.06 0.03 -0.10 0.00 0.00 0.00 3 1 0.01 0.00 -0.01 -0.09 0.05 -0.13 -0.02 -0.01 0.02 4 1 -0.01 0.00 0.01 -0.09 -0.05 -0.13 0.02 -0.01 -0.02 5 6 0.00 0.00 0.00 0.11 -0.21 0.20 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 0.12 -0.17 0.14 -0.01 -0.02 -0.01 7 1 0.00 0.00 0.00 0.11 -0.23 0.20 -0.02 -0.01 -0.01 8 6 0.00 0.00 0.00 0.11 0.21 0.20 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.11 0.23 0.20 0.02 -0.01 0.01 10 1 0.00 0.00 0.01 0.12 0.17 0.14 0.01 -0.02 0.01 11 6 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.23 0.00 12 6 0.07 -0.26 0.10 0.00 0.00 0.00 -0.02 0.17 -0.02 13 6 -0.07 -0.26 -0.10 0.00 0.00 0.00 0.02 0.17 0.02 14 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.41 0.00 15 1 -0.19 -0.07 -0.28 0.00 0.00 0.00 -0.13 0.41 -0.17 16 1 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.36 0.00 17 6 0.00 0.00 0.00 -0.05 0.16 -0.10 0.00 0.01 0.00 18 1 -0.03 0.00 0.02 -0.19 0.17 -0.30 0.01 0.01 -0.02 19 6 0.00 0.00 0.00 -0.05 -0.16 -0.10 0.00 0.01 0.00 20 1 0.03 0.00 -0.02 -0.19 -0.17 -0.30 -0.01 0.01 0.02 21 8 -0.20 -0.03 -0.24 0.00 0.00 0.00 0.06 -0.26 0.08 22 8 0.20 -0.03 0.24 0.00 0.00 0.00 -0.06 -0.26 -0.08 23 1 0.19 -0.07 0.28 0.00 0.00 0.00 0.13 0.41 0.17 22 23 24 A A A Frequencies -- 900.9447 943.1216 953.0779 Red. masses -- 1.2905 2.2408 6.1854 Frc consts -- 0.6171 1.1743 3.3104 IR Inten -- 0.6457 8.4309 12.2146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.03 0.04 0.05 0.00 0.00 0.00 3 1 0.20 0.00 -0.12 -0.08 0.27 -0.16 0.02 0.00 -0.02 4 1 0.20 0.00 -0.12 0.09 0.27 0.16 0.02 0.00 -0.02 5 6 0.08 0.00 -0.04 0.08 0.05 0.13 0.01 0.00 0.00 6 1 -0.04 -0.31 0.33 0.14 0.25 0.21 0.00 -0.04 0.04 7 1 -0.32 0.32 -0.11 0.13 0.27 0.24 -0.06 0.04 -0.02 8 6 0.08 0.00 -0.04 -0.08 0.05 -0.13 0.01 0.00 0.00 9 1 -0.32 -0.32 -0.11 -0.13 0.27 -0.24 -0.06 -0.04 -0.02 10 1 -0.04 0.31 0.33 -0.14 0.25 -0.21 0.00 0.04 0.04 11 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.34 0.00 0.39 12 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.16 0.01 -0.20 13 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.16 -0.01 -0.20 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.28 0.00 0.36 15 1 0.00 0.00 0.01 0.01 0.01 0.00 -0.14 -0.06 -0.17 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.32 0.00 0.33 17 6 -0.06 0.00 0.03 0.04 -0.14 0.07 -0.01 0.00 0.00 18 1 0.05 0.01 -0.04 0.12 -0.15 0.18 0.00 0.00 0.00 19 6 -0.06 0.00 0.03 -0.04 -0.14 -0.07 -0.01 0.00 0.00 20 1 0.05 -0.01 -0.04 -0.12 -0.15 -0.18 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.16 -0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.16 -0.01 23 1 0.00 0.00 0.01 -0.01 0.01 0.00 -0.14 0.06 -0.17 25 26 27 A A A Frequencies -- 974.6276 978.5836 979.8519 Red. masses -- 5.7881 4.8478 1.8953 Frc consts -- 3.2394 2.7352 1.0721 IR Inten -- 0.0448 19.8312 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.20 0.06 0.07 0.10 -0.01 0.14 0.10 2 6 -0.11 0.13 -0.20 -0.06 0.07 -0.10 -0.01 -0.14 0.10 3 1 0.15 0.07 0.21 0.02 0.06 0.13 0.35 0.24 -0.16 4 1 -0.15 0.07 -0.21 -0.02 0.06 -0.13 0.35 -0.24 -0.16 5 6 -0.10 0.09 -0.17 -0.05 0.05 -0.07 -0.01 -0.06 -0.01 6 1 -0.10 0.10 -0.11 -0.04 0.07 -0.06 0.00 -0.04 -0.04 7 1 -0.05 0.09 -0.14 -0.02 0.08 -0.05 -0.02 -0.12 -0.04 8 6 0.10 0.09 0.17 0.05 0.05 0.07 -0.01 0.06 -0.01 9 1 0.05 0.09 0.14 0.02 0.08 0.05 -0.02 0.12 -0.04 10 1 0.10 0.11 0.11 0.04 0.07 0.06 0.00 0.04 -0.04 11 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 12 6 -0.13 0.03 -0.15 0.21 -0.05 0.24 0.00 0.00 0.00 13 6 0.13 0.03 0.15 -0.21 -0.05 -0.24 0.00 0.00 0.00 14 1 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.00 0.00 15 1 0.16 -0.03 0.21 -0.25 0.06 -0.37 0.00 -0.01 0.01 16 1 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 0.00 0.00 17 6 -0.01 -0.22 0.00 0.00 -0.12 0.00 0.03 -0.06 -0.06 18 1 0.06 -0.22 0.05 0.02 -0.12 0.04 -0.47 -0.07 -0.09 19 6 0.01 -0.22 0.00 0.00 -0.12 0.00 0.03 0.06 -0.06 20 1 -0.06 -0.22 -0.05 -0.02 -0.12 -0.04 -0.47 0.07 -0.09 21 8 -0.05 -0.03 -0.06 0.08 0.03 0.10 0.00 0.00 0.00 22 8 0.05 -0.03 0.06 -0.08 0.03 -0.10 0.00 0.00 0.00 23 1 -0.16 -0.03 -0.21 0.25 0.06 0.37 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 983.3654 995.7431 1070.5882 Red. masses -- 1.5813 1.2122 1.8083 Frc consts -- 0.9009 0.7081 1.2211 IR Inten -- 0.3154 0.0425 0.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.02 -0.07 0.00 0.04 0.01 0.00 0.00 2 6 0.09 -0.10 0.02 0.07 0.00 -0.04 -0.01 0.00 0.00 3 1 -0.36 0.17 0.24 0.48 -0.01 -0.28 0.10 0.01 -0.06 4 1 -0.37 -0.17 0.24 -0.48 -0.01 0.28 -0.10 0.01 0.06 5 6 0.00 -0.04 -0.01 0.02 0.00 -0.01 0.14 0.00 -0.08 6 1 -0.02 -0.10 -0.02 0.02 0.00 0.05 0.09 -0.10 0.42 7 1 -0.03 -0.02 -0.02 -0.04 -0.01 -0.05 -0.36 0.10 -0.28 8 6 0.00 0.04 -0.01 -0.02 0.00 0.01 -0.14 0.00 0.08 9 1 -0.03 0.02 -0.02 0.04 -0.01 0.05 0.36 0.10 0.28 10 1 -0.02 0.10 -0.02 -0.02 0.00 -0.05 -0.09 -0.10 -0.42 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 -0.07 -0.05 0.01 -0.04 0.00 0.02 0.09 0.00 -0.05 18 1 0.26 -0.04 -0.41 0.37 0.01 -0.21 -0.18 -0.01 0.10 19 6 -0.07 0.05 0.01 0.04 0.00 -0.02 -0.09 0.00 0.05 20 1 0.26 0.04 -0.41 -0.37 0.01 0.21 0.18 -0.01 -0.10 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1083.9852 1130.0518 1158.0780 Red. masses -- 2.4675 1.8023 1.4508 Frc consts -- 1.7083 1.3560 1.1464 IR Inten -- 72.0505 1.2906 10.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 -0.12 0.48 -0.20 0.00 0.00 0.00 4 1 0.01 0.01 0.00 -0.12 -0.48 -0.20 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.15 0.06 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.06 0.24 0.12 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.10 0.27 0.13 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.15 0.06 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.10 -0.27 0.13 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.06 -0.24 0.11 0.00 0.00 0.00 11 6 0.10 0.00 0.10 0.00 0.00 0.00 0.13 0.00 -0.12 12 6 0.08 -0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.08 0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.00 0.08 0.00 0.00 0.00 -0.59 0.00 -0.36 15 1 -0.21 0.56 -0.27 0.00 0.00 0.00 -0.02 0.00 0.01 16 1 0.10 0.00 0.10 0.00 0.00 0.01 0.26 0.00 0.64 17 6 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.05 -0.05 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 21 8 -0.09 0.06 -0.11 0.00 0.00 0.00 -0.04 0.00 0.04 22 8 -0.09 -0.06 -0.11 0.00 0.00 0.00 -0.04 0.00 0.04 23 1 -0.21 -0.56 -0.27 0.00 0.00 0.00 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1178.9424 1199.8806 1213.1258 Red. masses -- 1.7291 1.0368 1.0487 Frc consts -- 1.4159 0.8795 0.9093 IR Inten -- 120.1860 0.0643 2.0075 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 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.09 0.36 -0.18 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09 -0.36 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.17 -0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.25 -0.12 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.25 -0.12 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.17 -0.07 11 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 -0.04 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.05 0.04 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.00 -0.03 0.00 0.70 0.00 0.00 0.00 0.00 15 1 -0.31 0.45 -0.41 0.01 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.04 0.00 -0.03 0.00 -0.71 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.01 0.40 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.01 0.39 21 8 0.08 0.02 0.09 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.08 -0.02 0.09 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 -0.31 -0.45 -0.41 -0.01 -0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1215.6509 1276.7982 1290.2567 Red. masses -- 1.0954 1.2616 1.0940 Frc consts -- 0.9538 1.2117 1.0731 IR Inten -- 0.0655 1.3914 1.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 0.38 -0.17 0.00 0.00 0.00 0.06 -0.03 -0.01 4 1 0.10 0.38 0.17 0.00 0.00 0.00 0.06 0.03 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 6 1 -0.01 -0.07 -0.02 0.00 0.00 0.00 0.15 0.40 0.25 7 1 -0.01 -0.09 -0.03 0.00 -0.01 0.00 -0.15 -0.39 -0.26 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 9 1 0.01 -0.09 0.03 0.00 -0.01 0.00 -0.15 0.39 -0.26 10 1 0.01 -0.07 0.02 0.00 0.00 0.00 0.15 -0.40 0.25 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.06 -0.06 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 -0.06 0.06 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.23 0.00 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.29 0.46 -0.37 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.01 17 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.04 0.01 0.02 18 1 -0.27 -0.03 -0.47 0.00 0.00 0.00 0.02 0.01 -0.08 19 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.04 -0.01 0.02 20 1 0.27 -0.03 0.47 0.00 0.00 0.00 0.02 -0.01 -0.08 21 8 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.29 0.46 0.37 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1338.6992 1396.6418 1416.4886 Red. masses -- 1.0796 1.2671 1.7339 Frc consts -- 1.1399 1.4562 2.0498 IR Inten -- 0.2244 0.1271 0.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.06 0.03 0.02 0.01 0.04 2 6 0.00 0.00 0.00 -0.01 -0.06 -0.03 0.02 -0.01 0.04 3 1 -0.02 -0.02 0.02 -0.11 0.40 -0.18 0.06 -0.16 0.12 4 1 0.02 -0.02 -0.02 0.11 0.40 0.18 0.06 0.17 0.12 5 6 0.03 -0.01 -0.03 0.01 0.05 0.01 0.03 0.14 0.07 6 1 -0.10 -0.42 -0.13 -0.08 -0.23 -0.13 -0.14 -0.38 -0.30 7 1 0.07 0.50 0.19 -0.06 -0.13 -0.09 -0.16 -0.30 -0.21 8 6 -0.03 -0.01 0.03 -0.01 0.05 -0.01 0.03 -0.14 0.07 9 1 -0.07 0.50 -0.19 0.06 -0.13 0.09 -0.16 0.30 -0.21 10 1 0.10 -0.42 0.13 0.08 -0.23 0.13 -0.14 0.38 -0.30 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 17 6 -0.02 0.00 0.02 -0.04 0.01 -0.06 -0.03 0.04 -0.06 18 1 -0.01 0.00 -0.05 0.21 0.00 0.36 -0.04 0.04 -0.06 19 6 0.02 0.00 -0.02 0.04 0.01 0.06 -0.03 -0.04 -0.06 20 1 0.01 0.00 0.05 -0.21 0.00 -0.36 -0.04 -0.04 -0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1431.9003 1445.3598 1466.5408 Red. masses -- 1.3082 1.6351 1.6577 Frc consts -- 1.5803 2.0126 2.1006 IR Inten -- 3.0747 2.6917 0.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.14 0.00 2 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 3 1 -0.01 0.04 -0.02 0.07 -0.24 0.12 0.13 -0.34 0.22 4 1 0.01 0.04 0.02 -0.07 -0.24 -0.12 0.13 0.34 0.22 5 6 -0.01 -0.01 -0.01 0.06 0.09 0.10 0.00 -0.02 0.00 6 1 0.00 0.02 0.05 -0.09 -0.38 -0.27 0.04 0.08 0.13 7 1 0.05 0.02 0.03 -0.17 -0.29 -0.16 0.09 0.06 0.09 8 6 0.01 -0.01 0.01 -0.06 0.09 -0.10 0.00 0.02 0.00 9 1 -0.05 0.02 -0.03 0.17 -0.29 0.16 0.09 -0.06 0.09 10 1 0.00 0.02 -0.05 0.09 -0.38 0.27 0.04 -0.08 0.13 11 6 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.68 0.00 0.00 0.10 0.00 0.00 0.00 0.00 15 1 -0.06 0.12 -0.08 -0.01 0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.67 0.00 0.00 0.10 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 0.03 -0.04 0.05 -0.05 0.04 -0.07 18 1 0.01 0.01 0.02 -0.06 -0.05 -0.11 0.25 0.03 0.43 19 6 0.01 0.01 0.01 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 20 1 -0.01 0.01 -0.02 0.06 -0.05 0.11 0.25 -0.03 0.43 21 8 -0.03 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.03 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.06 0.12 0.08 0.01 0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1515.4443 1538.8850 1543.4278 Red. masses -- 1.0825 1.0962 1.1036 Frc consts -- 1.4647 1.5295 1.5489 IR Inten -- 2.0127 1.7642 7.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.01 -0.05 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 4 1 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 -0.01 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.04 -0.04 6 1 -0.11 -0.27 0.42 -0.04 -0.10 0.12 -0.11 -0.25 0.40 7 1 0.41 -0.23 0.10 0.13 -0.08 0.03 0.39 -0.23 0.08 8 6 0.01 0.04 0.03 -0.01 -0.01 -0.01 -0.02 -0.04 -0.04 9 1 -0.41 -0.23 -0.10 0.13 0.08 0.03 0.39 0.23 0.08 10 1 0.11 -0.27 -0.42 -0.04 0.10 0.12 -0.11 0.25 0.40 11 6 0.00 0.01 0.00 -0.05 0.00 -0.06 0.02 0.00 0.02 12 6 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 -0.03 0.00 0.65 0.00 0.18 -0.21 0.00 -0.06 15 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.03 0.00 0.07 0.00 0.66 -0.02 0.00 -0.22 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.05 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1627.5580 1680.2949 1738.1938 Red. masses -- 5.4035 6.2801 5.3294 Frc consts -- 8.4334 10.4470 9.4868 IR Inten -- 26.0813 3.4587 2.2210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.11 0.25 -0.20 0.13 -0.16 0.23 2 6 0.00 0.00 -0.01 -0.11 -0.25 -0.20 -0.13 -0.16 -0.23 3 1 0.00 0.00 0.00 -0.03 -0.15 -0.05 0.01 0.41 0.01 4 1 0.00 0.00 0.00 -0.03 0.15 -0.05 -0.01 0.41 -0.01 5 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 0.00 0.04 6 1 0.00 0.00 -0.01 -0.05 -0.11 -0.24 0.01 -0.01 0.13 7 1 0.00 -0.01 0.00 -0.18 -0.10 -0.15 0.11 -0.01 0.07 8 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.00 -0.04 9 1 0.00 0.01 0.00 -0.18 0.10 -0.15 -0.11 -0.01 -0.07 10 1 0.00 0.00 -0.01 -0.05 0.11 -0.24 -0.01 -0.01 -0.13 11 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.44 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.03 -0.44 0.05 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.34 0.03 -0.43 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.16 0.15 0.27 0.15 0.11 0.25 18 1 -0.01 0.00 -0.01 -0.12 0.19 -0.22 -0.13 0.16 -0.23 19 6 0.00 0.00 0.01 0.16 -0.15 0.27 -0.15 0.11 -0.25 20 1 -0.01 0.00 -0.01 -0.12 -0.19 -0.22 0.13 0.16 0.23 21 8 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.34 -0.02 -0.43 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2893.7432 2912.0965 2918.2954 Red. masses -- 1.0716 1.0665 1.0900 Frc consts -- 5.2867 5.3290 5.4692 IR Inten -- 13.2123 27.8027 13.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.02 -0.01 -0.04 0.02 -0.02 0.04 0.01 -0.05 6 1 0.65 -0.21 0.01 0.63 -0.20 0.00 -0.13 0.05 -0.02 7 1 -0.08 -0.04 0.13 -0.12 -0.08 0.21 -0.29 -0.22 0.58 8 6 0.05 0.02 0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.05 9 1 0.08 -0.04 -0.13 -0.12 0.08 0.21 0.29 -0.22 -0.58 10 1 -0.65 -0.21 -0.01 0.63 0.20 0.00 0.14 0.05 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 -0.01 0.00 0.00 0.00 15 1 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 -0.01 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 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2945.9006 3019.3796 3101.8813 Red. masses -- 1.0944 1.0479 1.1268 Frc consts -- 5.5960 5.6286 6.3876 IR Inten -- 61.0785 81.1503 54.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.08 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.28 -0.21 0.56 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 0.21 0.56 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.08 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 0.00 -0.04 0.08 0.00 -0.07 12 6 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 -0.22 0.00 0.64 -0.22 0.00 0.70 15 1 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 0.73 0.00 -0.13 -0.66 0.00 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 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 1 0.00 0.01 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 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 -- 3157.4659 3161.2610 3180.0641 Red. masses -- 1.0840 1.0863 1.0955 Frc consts -- 6.3671 6.3960 6.5275 IR Inten -- 8.8005 2.4677 51.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 -0.01 0.02 -0.02 -0.01 0.01 -0.02 0.02 -0.02 0.04 3 1 -0.18 -0.18 -0.30 0.12 0.12 0.20 0.27 0.27 0.45 4 1 0.18 -0.18 0.30 0.12 -0.12 0.20 -0.27 0.27 -0.45 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 1 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 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 18 1 0.00 0.59 0.01 0.00 0.65 0.01 0.00 0.39 0.01 19 6 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 20 1 0.00 0.59 -0.01 0.00 -0.65 0.01 0.00 0.39 -0.01 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 1 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 -- 3194.1691 3401.8284 3424.9447 Red. masses -- 1.0977 1.0881 1.1103 Frc consts -- 6.5988 7.4190 7.6735 IR Inten -- 30.2402 4.8275 0.0868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.29 0.30 0.50 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.29 -0.30 0.50 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 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 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 -0.04 0.03 0.03 -0.05 0.03 13 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.03 0.05 0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.32 0.51 0.37 -0.31 -0.51 -0.37 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.26 -0.01 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 1 0.00 0.00 0.00 -0.32 0.51 -0.37 -0.31 0.51 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 980.468112383.479502510.20741 X 0.99994 0.00000 0.01116 Y 0.00000 1.00000 -0.00003 Z -0.01116 0.00003 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08834 0.03634 0.03450 Rotational constants (GHZ): 1.84069 0.75719 0.71896 Zero-point vibrational energy 504542.4 (Joules/Mol) 120.58853 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.52 94.12 112.40 144.40 167.45 (Kelvin) 196.75 203.16 229.46 448.75 711.21 755.20 760.41 849.16 946.54 974.08 1014.23 1028.09 1143.95 1194.05 1231.51 1275.19 1296.26 1356.94 1371.26 1402.27 1407.96 1409.79 1414.84 1432.65 1540.34 1559.61 1625.89 1666.21 1696.23 1726.36 1745.42 1749.05 1837.03 1856.39 1926.09 2009.45 2038.01 2060.18 2079.55 2110.02 2180.38 2214.11 2220.65 2341.69 2417.57 2500.87 4163.45 4189.85 4198.77 4238.49 4344.21 4462.91 4542.88 4548.34 4575.40 4595.69 4894.47 4927.73 Zero-point correction= 0.192170 (Hartree/Particle) Thermal correction to Energy= 0.203443 Thermal correction to Enthalpy= 0.204388 Thermal correction to Gibbs Free Energy= 0.152059 Sum of electronic and zero-point Energies= -500.329403 Sum of electronic and thermal Energies= -500.318129 Sum of electronic and thermal Enthalpies= -500.317185 Sum of electronic and thermal Free Energies= -500.369514 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.663 40.092 110.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.151 Vibrational 125.885 34.130 39.016 Vibration 1 0.593 1.987 8.833 Vibration 2 0.597 1.971 4.287 Vibration 3 0.599 1.964 3.938 Vibration 4 0.604 1.949 3.447 Vibration 5 0.608 1.936 3.160 Vibration 6 0.614 1.917 2.849 Vibration 7 0.615 1.912 2.788 Vibration 8 0.621 1.892 2.556 Vibration 9 0.700 1.651 1.352 Vibration 10 0.850 1.263 0.672 Vibration 11 0.880 1.195 0.599 Vibration 12 0.883 1.187 0.591 Vibration 13 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.114293D-69 -69.941979 -161.047358 Total V=0 0.281786D+19 18.449920 42.482511 Vib (Bot) 0.178821D-83 -83.747582 -192.835934 Vib (Bot) 1 0.313315D+02 1.495981 3.444625 Vib (Bot) 2 0.315457D+01 0.498940 1.148853 Vib (Bot) 3 0.263700D+01 0.421110 0.969642 Vib (Bot) 4 0.204470D+01 0.310630 0.715252 Vib (Bot) 5 0.175730D+01 0.244847 0.563780 Vib (Bot) 6 0.148825D+01 0.172675 0.397600 Vib (Bot) 7 0.143955D+01 0.158225 0.364328 Vib (Bot) 8 0.126785D+01 0.103068 0.237323 Vib (Bot) 9 0.605590D+00 -0.217821 -0.501552 Vib (Bot) 10 0.334161D+00 -0.476044 -1.096133 Vib (Bot) 11 0.306137D+00 -0.514084 -1.183722 Vib (Bot) 12 0.303022D+00 -0.518526 -1.193950 Vib (Bot) 13 0.255546D+00 -0.592530 -1.364351 Vib (V=0) 0.440877D+05 4.644317 10.693935 Vib (V=0) 1 0.318355D+02 1.502912 3.460582 Vib (V=0) 2 0.369395D+01 0.567491 1.306696 Vib (V=0) 3 0.318398D+01 0.502971 1.158133 Vib (V=0) 4 0.260495D+01 0.415799 0.957413 Vib (V=0) 5 0.232705D+01 0.366806 0.844602 Vib (V=0) 6 0.206999D+01 0.315969 0.727546 Vib (V=0) 7 0.202391D+01 0.306190 0.705030 Vib (V=0) 8 0.186288D+01 0.270185 0.622124 Vib (V=0) 9 0.128533D+01 0.109014 0.251014 Vib (V=0) 10 0.110138D+01 0.041939 0.096568 Vib (V=0) 11 0.108628D+01 0.035940 0.082756 Vib (V=0) 12 0.108466D+01 0.035292 0.081263 Vib (V=0) 13 0.106152D+01 0.025928 0.059701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.867009D+06 5.938024 13.672805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705165 -0.001460121 0.001002212 2 6 -0.000704472 0.001460245 0.001002799 3 1 0.000762614 -0.003177491 0.001220974 4 1 0.000762678 0.003177125 0.001221942 5 6 0.008744917 -0.006646766 0.008722435 6 1 -0.010224492 0.000275528 0.002151433 7 1 0.002955472 -0.000141530 -0.005870739 8 6 0.008738648 0.006642265 0.008728154 9 1 0.002956894 0.000144384 -0.005869243 10 1 -0.010223532 -0.000275725 0.002148795 11 6 -0.022728429 0.000004715 -0.023205288 12 6 0.015274774 -0.017481507 0.010822655 13 6 0.015276636 0.017477164 0.010826085 14 1 0.008084481 -0.000000389 -0.000864466 15 1 -0.006668846 0.000382441 -0.006345685 16 1 0.000111996 -0.000001103 0.007330059 17 6 -0.001857520 0.005040527 -0.002750961 18 1 -0.002268991 0.000248937 -0.002981459 19 6 -0.001861082 -0.005039718 -0.002749453 20 1 -0.002268517 -0.000247794 -0.002981949 21 8 0.001256119 0.012205056 0.002395268 22 8 0.001254177 -0.012205970 0.002392400 23 1 -0.006668358 -0.000380272 -0.006345968 ------------------------------------------------------------------- Cartesian Forces: Max 0.023205288 RMS 0.007421346 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 --- 0.00003 0.00102 0.00106 0.00142 0.00156 Eigenvalues --- 0.00182 0.00319 0.00408 0.00842 0.01833 Eigenvalues --- 0.02622 0.02629 0.04325 0.04410 0.04825 Eigenvalues --- 0.05049 0.05188 0.05405 0.05813 0.06184 Eigenvalues --- 0.06372 0.06474 0.06850 0.08096 0.08355 Eigenvalues --- 0.08555 0.08751 0.10449 0.11169 0.12644 Eigenvalues --- 0.14513 0.14620 0.16272 0.16756 0.17639 Eigenvalues --- 0.18842 0.19244 0.21279 0.21290 0.23567 Eigenvalues --- 0.23724 0.32811 0.36091 0.37969 0.38640 Eigenvalues --- 0.39408 0.57620 0.58669 0.59298 0.68910 Eigenvalues --- 0.71063 0.73252 0.77766 0.79569 0.81793 Eigenvalues --- 0.83055 0.91514 0.91845 0.96908 0.98974 Eigenvalues --- 1.36437 1.45860 1.53949 Quadratic step=1.348D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.363D-02. Angle between NR and scaled steps= 46.23 degrees. Angle between quadratic step and forces= 58.78 degrees. Linear search not attempted -- first point. TrRot= 0.003238 0.000000 0.002597 -3.141568 0.000287 3.141568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.60375 -0.00071 0.00000 -0.02814 -0.02491 -0.62866 Y1 1.23768 -0.00146 0.00000 -0.00372 -0.00372 1.23396 Z1 0.00000 0.00100 0.00000 0.01709 0.01951 0.01951 X2 -0.60342 -0.00070 0.00000 -0.02814 -0.02490 -0.62832 Y2 4.00007 0.00146 0.00000 0.00372 0.00372 4.00379 Z2 0.00029 0.00100 0.00000 0.01709 0.01950 0.01979 X3 -1.69089 0.00076 0.00000 -0.00964 -0.00598 -1.69687 Y3 0.30814 -0.00318 0.00000 -0.04210 -0.04210 0.26604 Z3 -1.47574 0.00122 0.00000 0.02720 0.02931 -1.44643 X4 -1.69023 0.00076 0.00000 -0.00964 -0.00598 -1.69621 Y4 4.93018 0.00318 0.00000 0.04209 0.04209 4.97227 Z4 -1.47534 0.00122 0.00000 0.02721 0.02932 -1.44602 X5 2.18383 0.00874 0.00000 -0.01183 -0.00970 2.17413 Y5 1.16049 -0.00665 0.00000 -0.01457 -0.01457 1.14592 Z5 3.81851 0.00872 0.00000 0.02390 0.02712 3.84563 X6 4.16694 -0.01022 0.00000 -0.04845 -0.04628 4.12066 Y6 0.47325 0.00028 0.00000 -0.02786 -0.02786 0.44539 Z6 3.66036 0.00215 0.00000 0.03381 0.03759 3.69795 X7 1.48770 0.00296 0.00000 -0.00816 -0.00654 1.48115 Y7 0.46715 -0.00014 0.00000 -0.02494 -0.02494 0.44221 Z7 5.67159 -0.00587 0.00000 -0.00200 0.00102 5.67261 X8 2.18383 0.00874 0.00000 -0.01185 -0.00971 2.17412 Y8 4.07580 0.00664 0.00000 0.01456 0.01456 4.09036 Z8 3.81906 0.00873 0.00000 0.02391 0.02713 3.84619 X9 1.48720 0.00296 0.00000 -0.00818 -0.00657 1.48063 Y9 4.76844 0.00014 0.00000 0.02494 0.02494 4.79339 Z9 5.67222 -0.00587 0.00000 -0.00199 0.00103 5.67324 X10 4.16698 -0.01022 0.00000 -0.04846 -0.04628 4.12070 Y10 4.76309 -0.00028 0.00000 0.02786 0.02786 4.79094 Z10 3.66171 0.00215 0.00000 0.03384 0.03761 3.69932 X11 9.09399 -0.02273 0.00000 -0.01776 -0.01502 9.07897 Y11 2.61829 0.00000 0.00000 0.00001 0.00001 2.61830 Z11 1.76484 -0.02321 0.00000 -0.04674 -0.04154 1.72331 X12 6.14063 0.01527 0.00000 0.08417 0.08774 6.22838 Y12 3.88914 -0.01748 0.00000 -0.01570 -0.01570 3.87344 Z12 -1.13474 0.01082 0.00000 -0.01626 -0.01187 -1.14662 X13 6.14051 0.01528 0.00000 0.08418 0.08775 6.22826 Y13 1.34855 0.01748 0.00000 0.01569 0.01569 1.36424 Z13 -1.13510 0.01083 0.00000 -0.01626 -0.01188 -1.14698 X14 8.68017 0.00808 0.00000 0.11226 0.11442 8.79459 Y14 2.61803 0.00000 0.00000 -0.00001 -0.00001 2.61802 Z14 3.79631 -0.00086 0.00000 -0.02067 -0.01555 3.78076 X15 5.13870 -0.00667 0.00000 -0.00150 0.00236 5.14107 Y15 -0.11917 0.00038 0.00000 0.09170 0.09170 -0.02748 Z15 -2.09397 -0.00635 0.00000 -0.07540 -0.07133 -2.16530 X16 11.10003 0.00011 0.00000 0.00337 0.00625 11.10627 Y16 2.61827 0.00000 0.00000 0.00000 0.00000 2.61827 Z16 1.23573 0.00733 0.00000 0.02023 0.02601 1.26174 X17 0.66570 -0.00186 0.00000 -0.02070 -0.01797 0.64773 Y17 5.30295 0.00504 0.00000 0.01395 0.01395 5.31690 Z17 1.76607 -0.00275 0.00000 0.00283 0.00561 1.77168 X18 0.67069 -0.00227 0.00000 -0.04358 -0.04084 0.62985 Y18 7.36060 0.00025 0.00000 0.01413 0.01413 7.37473 Z18 1.80434 -0.00298 0.00000 -0.04843 -0.04565 1.75869 X19 0.66519 -0.00186 0.00000 -0.02073 -0.01800 0.64719 Y19 -0.06586 -0.00504 0.00000 -0.01395 -0.01395 -0.07981 Z19 1.76542 -0.00275 0.00000 0.00285 0.00563 1.77105 X20 0.66970 -0.00227 0.00000 -0.04359 -0.04085 0.62885 Y20 -2.12352 -0.00025 0.00000 -0.01411 -0.01411 -2.13764 Z20 1.80326 -0.00298 0.00000 -0.04843 -0.04565 1.75761 X21 7.89303 0.00126 0.00000 0.00629 0.00934 7.90237 Y21 0.41486 0.01221 0.00000 0.02107 0.02107 0.43592 Z21 0.62962 0.00240 0.00000 0.01934 0.02421 0.65383 X22 7.89326 0.00125 0.00000 0.00627 0.00932 7.90258 Y22 4.82217 -0.01221 0.00000 -0.02107 -0.02107 4.80109 Z22 0.63023 0.00239 0.00000 0.01935 0.02422 0.65445 X23 5.13897 -0.00667 0.00000 -0.00150 0.00236 5.14133 Y23 5.35723 -0.00038 0.00000 -0.09167 -0.09167 5.26555 Z23 -2.09320 -0.00635 0.00000 -0.07543 -0.07135 -2.16455 Item Value Threshold Converged? Maximum Force 0.023205 0.000450 NO RMS Force 0.007421 0.000300 NO Maximum Displacement 0.114416 0.001800 NO RMS Displacement 0.036087 0.001200 NO Predicted change in Energy=-5.419180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.31948882,0.65495207,0.|C,-0.31931 42,2.11674847,0.00015158|H,-0.89478068,0.16306142,-0.78092595|H,-0.894 42916,2.60893875,-0.78071562|C,1.15563123,0.61410417,2.02066721|H,2.20 504862,0.25043187,1.93698121|H,0.78725585,0.24720715,3.00127359|C,1.15 563304,2.156823,2.02096154|H,0.78699287,2.5233522,3.00160817|H,2.20507 24,2.52051605,1.93769161|C,4.81233246,1.38554189,0.93391422|C,3.249483 11,2.05804449,-0.6004798|C,3.24941756,0.71362221,-0.60066986|H,4.59334 799,1.38540376,2.00891851|H,2.71928534,-0.06306282,-1.10808279|H,5.873 88094,1.38552766,0.65392177|C,0.35227324,2.80619883,0.9345634|H,0.3549 1633,3.89506131,0.95481765|C,0.35200229,-0.0348535,0.93421901|H,0.3543 8949,-1.12372077,0.95424287|O,4.17681379,0.21953263,0.33318263|O,4.176 93103,2.55178119,0.33350592|H,2.71942603,2.83492364,-1.107674||Version =EM64W-G09RevD.01|State=1-A|HF=-500.5215727|RMSD=6.607e-009|RMSF=7.421 e-003|ZeroPoint=0.1921701|Thermal=0.2034433|Dipole=0.0473876,0.0000056 ,0.0026833|DipoleDeriv=-0.0978044,0.128349,0.0797683,0.0487529,0.09663 72,0.0657239,0.1101352,0.2267155,-0.0478779,-0.0978764,-0.1282965,0.07 97126,-0.0487308,0.0967438,-0.0657074,0.1100934,-0.2267264,-0.0479318, 0.0399126,-0.0466069,-0.1061354,-0.0442542,-0.004907,-0.0551705,-0.117 6187,-0.0718849,-0.0270136,0.0399522,0.0466067,-0.1061056,0.044264,-0. 0049565,0.0552033,-0.1175893,0.0719227,-0.0270018,0.1328837,0.0303391, -0.1243918,-0.016666,-0.0088526,-0.0259628,-0.1078974,-0.0332609,0.102 1853,-0.0964321,0.077301,-0.047748,0.031681,0.0188943,-0.0375301,-0.05 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THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 12 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 11:09:20 2016.