Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4944. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\endo_optPM6 +631Gd_freq631Gd.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; --------------------------- endo_optPM6+631Gd_freq631Gd --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73139 -1.29454 0.10778 H 0.71249 -2.38776 0.14197 C 0.63222 -0.66936 1.47991 H 0.56652 -1.27784 2.37785 C 0.63222 0.66936 1.47991 H 0.56652 1.27784 2.37784 C 0.73139 1.29454 0.10778 H 0.71249 2.38776 0.14197 C 2.03444 0.77803 -0.57066 H 2.09478 1.16852 -1.5945 H 2.90152 1.16978 -0.03049 C 2.03444 -0.77803 -0.57066 H 2.90152 -1.16979 -0.03048 H 2.09478 -1.16852 -1.5945 C -0.44036 0.7768 -0.76353 H -0.34925 1.18767 -1.77665 C -0.44036 -0.7768 -0.76353 H -0.34925 -1.18767 -1.77664 O -1.72668 1.14382 -0.2721 O -1.72668 -1.14382 -0.2721 C -2.34476 0. 0.28253 H -2.24384 0. 1.37766 H -3.40516 0. 0.00237 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 0.731393 -1.294541 0.107784 2 1 0 0.712486 -2.387760 0.141973 3 6 0 0.632217 -0.669360 1.479912 4 1 0 0.566516 -1.277836 2.377845 5 6 0 0.632217 0.669363 1.479910 6 1 0 0.566517 1.277841 2.377842 7 6 0 0.731394 1.294541 0.107782 8 1 0 0.712487 2.387760 0.141968 9 6 0 2.034441 0.778025 -0.570661 10 1 0 2.094785 1.168518 -1.594503 11 1 0 2.901521 1.169783 -0.030485 12 6 0 2.034441 -0.778027 -0.570659 13 1 0 2.901520 -1.169785 -0.030483 14 1 0 2.094784 -1.168522 -1.594501 15 6 0 -0.440355 0.776801 -0.763529 16 1 0 -0.349254 1.187665 -1.776646 17 6 0 -0.440355 -0.776802 -0.763528 18 1 0 -0.349253 -1.187667 -1.776644 19 8 0 -1.726682 1.143819 -0.272104 20 8 0 -1.726683 -1.143819 -0.272104 21 6 0 -2.344758 0.000000 0.282534 22 1 0 -2.243841 0.000000 1.377656 23 1 0 -3.405157 0.000000 0.002374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093917 0.000000 3 C 1.511100 2.179317 0.000000 4 H 2.276102 2.500472 1.086666 0.000000 5 C 2.397808 3.338041 1.338723 2.145271 0.000000 6 H 3.434748 4.296167 2.145271 2.555677 1.086666 7 C 2.589082 3.682508 2.397808 3.434748 1.511099 8 H 3.682508 4.775520 3.338041 4.296167 2.179316 9 C 2.540423 3.503942 2.875066 3.882661 2.486540 10 H 3.289875 4.192042 3.868970 4.909155 3.440970 11 H 3.286558 4.180637 3.288387 4.152486 2.771544 12 C 1.557243 2.201511 2.486540 3.331409 2.875066 13 H 2.178103 2.510991 2.771544 3.356183 3.288387 14 H 2.184603 2.532317 3.440971 4.257591 3.868970 15 C 2.534292 3.487610 2.876599 3.886329 2.488970 16 H 3.298518 4.194288 3.875177 4.917024 3.440506 17 C 1.549268 2.178109 2.488971 3.336622 2.876598 18 H 2.174922 2.499721 3.440506 4.255178 3.875176 19 O 3.483109 4.311966 3.452764 4.259742 2.976418 20 O 2.491821 2.769187 2.976421 3.506986 3.452766 21 C 3.342017 3.881739 3.277825 3.807717 3.277825 22 H 3.484312 3.996020 2.954693 3.245204 2.954693 23 H 4.335665 4.761919 4.351040 4.801033 4.351040 6 7 8 9 10 6 H 0.000000 7 C 2.276101 0.000000 8 H 2.500472 1.093917 0.000000 9 C 3.331409 1.557243 2.201511 0.000000 10 H 4.257591 2.184603 2.532317 1.097442 0.000000 11 H 3.356182 2.178103 2.510991 1.094117 1.759823 12 C 3.882660 2.540424 3.503942 1.556052 2.200213 13 H 4.152486 3.286558 4.180638 2.199450 2.926541 14 H 4.909155 3.289875 4.192041 2.200212 2.337040 15 C 3.336622 1.549269 2.178109 2.482300 2.696460 16 H 4.255178 2.174923 2.499720 2.702630 2.450892 17 C 3.886329 2.534293 3.487610 2.929044 3.301776 18 H 4.917023 3.298517 4.194287 3.316676 3.399721 19 O 3.506984 2.491820 2.769186 3.790645 4.043879 20 O 4.259744 3.483110 4.311967 4.234227 4.658246 21 C 3.807718 3.342018 3.881740 4.528868 4.959662 22 H 3.245206 3.484313 3.996023 4.764972 5.387285 23 H 4.801033 4.335666 4.761919 5.524755 5.845067 11 12 13 14 15 11 H 0.000000 12 C 2.199450 0.000000 13 H 2.339568 1.094116 0.000000 14 H 2.926541 1.097443 1.759823 0.000000 15 C 3.443824 2.929045 3.936328 3.301776 0.000000 16 H 3.690113 3.316678 4.378834 3.399723 1.097048 17 C 3.936328 2.482300 3.443823 2.696459 1.553603 18 H 4.378832 2.702629 3.690112 2.450890 2.212202 19 O 4.634578 4.234226 5.179903 4.658246 1.425075 20 O 5.179904 3.790645 4.634579 4.043879 2.363243 21 C 5.384219 4.528868 5.384219 4.959661 2.307470 22 H 5.461319 4.764972 5.461318 5.387284 2.905280 23 H 6.414332 5.524755 6.414332 5.845067 3.159126 16 17 18 19 20 16 H 0.000000 17 C 2.212202 0.000000 18 H 2.375332 1.097048 0.000000 19 O 2.040313 2.363243 3.097867 0.000000 20 O 3.097866 1.425075 2.040313 2.287638 0.000000 21 C 3.103676 2.307470 3.103676 1.413493 1.413493 22 H 3.866475 2.905280 3.866475 2.073037 2.073037 23 H 3.730148 3.159126 3.730148 2.049619 2.049618 21 22 23 21 C 0.000000 22 H 1.099762 0.000000 23 H 1.096784 1.800015 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 -0.731393 1.294541 0.107784 2 1 0 -0.712486 2.387760 0.141973 3 6 0 -0.632217 0.669360 1.479912 4 1 0 -0.566516 1.277836 2.377845 5 6 0 -0.632217 -0.669363 1.479910 6 1 0 -0.566517 -1.277841 2.377842 7 6 0 -0.731394 -1.294541 0.107782 8 1 0 -0.712487 -2.387760 0.141968 9 6 0 -2.034441 -0.778025 -0.570661 10 1 0 -2.094785 -1.168518 -1.594503 11 1 0 -2.901521 -1.169783 -0.030485 12 6 0 -2.034441 0.778027 -0.570659 13 1 0 -2.901520 1.169785 -0.030483 14 1 0 -2.094784 1.168522 -1.594501 15 6 0 0.440355 -0.776801 -0.763529 16 1 0 0.349254 -1.187665 -1.776646 17 6 0 0.440355 0.776802 -0.763528 18 1 0 0.349253 1.187667 -1.776644 19 8 0 1.726682 -1.143819 -0.272104 20 8 0 1.726683 1.143819 -0.272104 21 6 0 2.344758 0.000000 0.282534 22 1 0 2.243841 0.000000 1.377656 23 1 0 3.405157 0.000000 0.002374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407743 1.1622542 1.0592023 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 674.9045304105 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= 8.99D-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=164758057. 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) = -500.585709666 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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=164638410. 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 7.98D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082368 0.369224 0.360491 -0.042706 -0.045469 0.005446 2 H 0.369224 0.606814 -0.036684 -0.005660 0.006232 -0.000137 3 C 0.360491 -0.036684 4.941686 0.367825 0.664743 -0.047094 4 H -0.042706 -0.005660 0.367825 0.592198 -0.047094 -0.006756 5 C -0.045469 0.006232 0.664743 -0.047094 4.941685 0.367825 6 H 0.005446 -0.000137 -0.047094 -0.006756 0.367825 0.592198 7 C 0.008012 0.000148 -0.045469 0.005446 0.360491 -0.042706 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036684 -0.005660 9 C -0.043915 0.005288 -0.030767 -0.000116 -0.029882 0.003025 10 H 0.001132 -0.000157 0.000968 0.000018 0.005205 -0.000170 11 H 0.001518 -0.000133 0.002200 -0.000009 -0.004543 0.000506 12 C 0.327557 -0.036563 -0.029882 0.003025 -0.030767 -0.000116 13 H -0.025572 -0.002562 -0.004543 0.000506 0.002200 -0.000009 14 H -0.036322 -0.001859 0.005205 -0.000170 0.000968 0.000018 15 C -0.048105 0.005481 -0.028431 0.000063 -0.026691 0.002309 16 H 0.002839 -0.000193 0.000872 0.000019 0.005961 -0.000173 17 C 0.343237 -0.037270 -0.026691 0.002309 -0.028431 0.000063 18 H -0.064680 -0.003933 0.005961 -0.000173 0.000872 0.000019 19 O 0.000024 -0.000065 -0.000937 -0.000027 0.005344 0.000133 20 O -0.049857 0.000431 0.005344 0.000133 -0.000937 -0.000027 21 C 0.000411 -0.000365 0.001176 -0.000082 0.001176 -0.000082 22 H 0.002646 0.000090 0.001422 0.000312 0.001422 0.000312 23 H -0.000444 -0.000004 0.000367 -0.000003 0.000367 -0.000003 7 8 9 10 11 12 1 C 0.008012 0.000148 -0.043915 0.001132 0.001518 0.327557 2 H 0.000148 0.000001 0.005288 -0.000157 -0.000133 -0.036563 3 C -0.045469 0.006232 -0.030767 0.000968 0.002200 -0.029882 4 H 0.005446 -0.000137 -0.000116 0.000018 -0.000009 0.003025 5 C 0.360491 -0.036684 -0.029882 0.005205 -0.004543 -0.030767 6 H -0.042706 -0.005660 0.003025 -0.000170 0.000506 -0.000116 7 C 5.082367 0.369224 0.327558 -0.036322 -0.025572 -0.043915 8 H 0.369224 0.606814 -0.036563 -0.001859 -0.002562 0.005288 9 C 0.327558 -0.036563 5.111679 0.360617 0.367226 0.351536 10 H -0.036322 -0.001859 0.360617 0.605970 -0.036780 -0.032472 11 H -0.025572 -0.002562 0.367226 -0.036780 0.583373 -0.030264 12 C -0.043915 0.005288 0.351536 -0.032472 -0.030264 5.111679 13 H 0.001518 -0.000133 -0.030264 0.004278 -0.009859 0.367226 14 H 0.001132 -0.000157 -0.032472 -0.008681 0.004278 0.360617 15 C 0.343237 -0.037270 -0.033788 -0.005205 0.003783 -0.016253 16 H -0.064680 -0.003933 0.000160 0.006535 -0.000230 0.000491 17 C -0.048105 0.005481 -0.016253 0.001435 0.000220 -0.033788 18 H 0.002839 -0.000193 0.000491 -0.000441 0.000020 0.000160 19 O -0.049857 0.000431 0.002811 0.000069 -0.000061 0.000215 20 O 0.000024 -0.000065 0.000215 0.000001 0.000001 0.002811 21 C 0.000411 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 22 H 0.002646 0.000090 -0.000086 -0.000003 0.000001 -0.000086 23 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 13 14 15 16 17 18 1 C -0.025572 -0.036322 -0.048105 0.002839 0.343237 -0.064680 2 H -0.002562 -0.001859 0.005481 -0.000193 -0.037270 -0.003933 3 C -0.004543 0.005205 -0.028431 0.000872 -0.026691 0.005961 4 H 0.000506 -0.000170 0.000063 0.000019 0.002309 -0.000173 5 C 0.002200 0.000968 -0.026691 0.005961 -0.028431 0.000872 6 H -0.000009 0.000018 0.002309 -0.000173 0.000063 0.000019 7 C 0.001518 0.001132 0.343237 -0.064680 -0.048105 0.002839 8 H -0.000133 -0.000157 -0.037270 -0.003933 0.005481 -0.000193 9 C -0.030264 -0.032472 -0.033788 0.000160 -0.016253 0.000491 10 H 0.004278 -0.008681 -0.005205 0.006535 0.001435 -0.000441 11 H -0.009859 0.004278 0.003783 -0.000230 0.000220 0.000020 12 C 0.367226 0.360617 -0.016253 0.000491 -0.033788 0.000160 13 H 0.583372 -0.036780 0.000220 0.000020 0.003783 -0.000230 14 H -0.036780 0.605970 0.001435 -0.000441 -0.005205 0.006535 15 C 0.000220 0.001435 4.892597 0.365727 0.331146 -0.034816 16 H 0.000020 -0.000441 0.365727 0.627313 -0.034816 -0.005574 17 C 0.003783 -0.005205 0.331146 -0.034816 4.892597 0.365727 18 H -0.000230 0.006535 -0.034816 -0.005574 0.365727 0.627313 19 O 0.000001 0.000001 0.246267 -0.041642 -0.036354 0.002297 20 O -0.000061 0.000069 -0.036354 0.002297 0.246268 -0.041642 21 C 0.000002 -0.000008 -0.059580 0.006306 -0.059580 0.006306 22 H 0.000001 -0.000003 0.001240 -0.000527 0.001240 -0.000527 23 H 0.000000 0.000000 0.003248 0.000261 0.003248 0.000261 19 20 21 22 23 1 C 0.000024 -0.049857 0.000411 0.002646 -0.000444 2 H -0.000065 0.000431 -0.000365 0.000090 -0.000004 3 C -0.000937 0.005344 0.001176 0.001422 0.000367 4 H -0.000027 0.000133 -0.000082 0.000312 -0.000003 5 C 0.005344 -0.000937 0.001176 0.001422 0.000367 6 H 0.000133 -0.000027 -0.000082 0.000312 -0.000003 7 C -0.049857 0.000024 0.000411 0.002646 -0.000444 8 H 0.000431 -0.000065 -0.000365 0.000090 -0.000004 9 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 10 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 11 H -0.000061 0.000001 0.000002 0.000001 0.000000 12 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 13 H 0.000001 -0.000061 0.000002 0.000001 0.000000 14 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 15 C 0.246267 -0.036354 -0.059580 0.001240 0.003248 16 H -0.041642 0.002297 0.006306 -0.000527 0.000261 17 C -0.036354 0.246268 -0.059580 0.001240 0.003248 18 H 0.002297 -0.041642 0.006306 -0.000527 0.000261 19 O 8.247658 -0.048659 0.264806 -0.049628 -0.034086 20 O -0.048659 8.247657 0.264806 -0.049628 -0.034086 21 C 0.264806 0.264806 4.639501 0.358842 0.364974 22 H -0.049628 -0.049628 0.358842 0.673692 -0.069900 23 H -0.034086 -0.034086 0.364974 -0.069900 0.627443 Mulliken charges: 1 1 C -0.147983 2 H 0.131875 3 C -0.113994 4 H 0.131079 5 C -0.113994 6 H 0.131079 7 C -0.147983 8 H 0.131875 9 C -0.276466 10 H 0.135870 11 H 0.146886 12 C -0.276466 13 H 0.146886 14 H 0.135869 15 C 0.129740 16 H 0.133409 17 C 0.129740 18 H 0.133409 19 O -0.508741 20 O -0.508741 21 C 0.211445 22 H 0.126430 23 H 0.138778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016108 3 C 0.017085 5 C 0.017085 7 C -0.016108 9 C 0.006289 12 C 0.006289 15 C 0.263149 17 C 0.263149 19 O -0.508741 20 O -0.508741 21 C 0.476653 APT charges: 1 1 C 0.049114 2 H -0.043167 3 C -0.035092 4 H 0.011825 5 C -0.035092 6 H 0.011825 7 C 0.049114 8 H -0.043167 9 C 0.091028 10 H -0.042338 11 H -0.040315 12 C 0.091028 13 H -0.040314 14 H -0.042339 15 C 0.434877 16 H -0.070864 17 C 0.434877 18 H -0.070863 19 O -0.688284 20 O -0.688284 21 C 0.839648 22 H -0.093142 23 H -0.080076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005947 3 C -0.023267 5 C -0.023267 7 C 0.005947 9 C 0.008375 12 C 0.008375 15 C 0.364014 17 C 0.364014 19 O -0.688284 20 O -0.688284 21 C 0.666431 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= -6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= 5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7646 YYYY= -445.5930 ZZZZ= -349.6560 XXXY= 0.0000 XXXZ= 5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8246 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= -0.8291 ZZXY= 0.0000 N-N= 6.749045304105D+02 E-N=-2.515049574285D+03 KE= 4.960199777262D+02 Exact polarizability: 91.665 0.000 87.260 4.525 0.000 85.070 Approx polarizability: 121.206 0.000 141.878 5.898 0.000 125.784 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 --- -6.3506 0.0007 0.0011 0.0012 9.0358 9.5624 Low frequencies --- 81.9697 179.5479 221.6273 Diagonal vibrational polarizability: 11.8488642 3.6618280 7.4780043 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 -- 81.9697 179.5433 221.6268 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1775 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 2 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 3 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 4 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 5 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 8 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 9 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 11 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 12 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 14 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 17 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 18 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 19 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 0.63 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 223.0701 340.7753 349.3914 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8866 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 2 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 3 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 5 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 6 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 7 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 10 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 11 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 12 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 18 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 19 8 -0.10 -0.02 0.19 0.21 0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 0.02 0.19 -0.21 0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 0.25 0.00 0.06 0.00 0.03 0.00 -0.07 0.00 -0.02 23 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3498 482.7967 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 3 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 5 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 8 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 10 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 11 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 12 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 13 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 14 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 15 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 18 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 19 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3674 652.8369 734.0068 Red. masses -- 5.7701 4.1351 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0203 0.0467 38.7808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 2 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 3 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 4 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 5 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 7 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 8 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 9 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 10 1 -0.04 0.03 0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 11 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.09 0.06 0.11 12 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 13 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 14 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 15 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 17 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 18 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 19 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.4179 791.7273 812.5400 Red. masses -- 7.1317 2.1546 4.8456 Frc consts -- 2.3285 0.7957 1.8849 IR Inten -- 3.8441 4.4235 6.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 2 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 4 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 5 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 6 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 7 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 8 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 9 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 10 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 11 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.04 -0.18 12 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 13 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.04 0.18 14 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 15 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 18 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 19 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 20 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 0.41 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 23 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.6817 859.3618 865.8361 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1385 9.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 2 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 3 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 4 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 5 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 8 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 9 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 11 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 12 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 14 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 15 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 17 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 18 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.03 0.17 0.00 19 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 20 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 23 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2444 959.7184 971.4286 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2030 0.0118 0.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 2 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 3 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 4 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 5 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 7 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 8 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 9 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 10 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 11 1 -0.09 -0.10 -0.15 0.00 -0.01 -0.06 0.06 -0.02 0.05 12 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 13 1 0.09 -0.10 0.15 0.00 0.01 -0.06 -0.06 -0.02 -0.05 14 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 17 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 19 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 997.6338 999.5675 1003.2218 Red. masses -- 3.1249 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8236 10.0763 3.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 0.07 -0.01 0.02 0.09 0.08 0.08 2 1 -0.17 0.05 0.12 -0.17 0.00 0.14 0.33 0.07 0.27 3 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 4 1 0.08 0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 5 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 6 1 -0.08 0.05 0.11 0.07 0.04 0.00 -0.10 0.17 0.26 7 6 0.05 0.05 -0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 8 1 0.17 0.05 -0.12 -0.17 0.00 0.14 -0.33 0.07 -0.27 9 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 10 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 11 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 12 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 13 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 14 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 16 1 -0.39 -0.01 0.00 0.27 -0.19 0.12 0.13 -0.05 -0.01 17 6 0.11 -0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 18 1 0.39 -0.01 0.00 0.27 0.19 0.12 -0.13 -0.05 0.01 19 8 -0.05 -0.11 -0.04 -0.05 0.15 0.00 0.02 0.04 0.01 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 21 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 22 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 23 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 1035.0131 1050.6950 1055.9103 Red. masses -- 3.8636 2.7542 2.4282 Frc consts -- 2.4385 1.7914 1.5951 IR Inten -- 0.6982 6.8665 9.3007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.03 0.04 0.12 2 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 3 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 4 1 -0.04 -0.18 -0.01 0.14 0.02 -0.02 0.04 -0.26 0.10 5 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 6 1 0.04 -0.18 0.01 0.14 -0.02 -0.02 0.04 0.26 0.10 7 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.03 -0.04 0.12 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 9 6 -0.14 -0.03 -0.01 -0.06 0.14 -0.04 -0.04 0.15 -0.03 10 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.05 0.04 0.02 11 1 -0.25 0.01 -0.15 0.05 -0.06 -0.01 -0.21 0.45 -0.08 12 6 0.14 -0.03 0.01 -0.06 -0.14 -0.04 -0.04 -0.15 -0.03 13 1 0.25 0.01 0.15 0.05 0.06 -0.01 -0.21 -0.45 -0.08 14 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.05 -0.04 0.02 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 1 0.11 -0.27 -0.04 -0.20 -0.35 0.13 -0.01 0.22 -0.09 17 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 18 1 -0.11 -0.27 0.04 -0.20 0.35 0.13 -0.01 -0.22 -0.09 19 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.05 0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.05 0.00 -0.01 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1108.5522 1114.8166 1140.4730 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1415 IR Inten -- 18.1019 0.1952 165.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 0.03 0.01 -0.11 -0.03 0.00 0.00 2 1 0.25 -0.02 -0.03 0.17 0.02 -0.44 0.23 0.00 -0.19 3 6 -0.03 0.00 0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 4 1 0.02 0.07 -0.02 0.01 -0.18 0.11 -0.02 -0.03 0.02 5 6 0.03 0.00 -0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 6 1 -0.02 0.07 0.02 -0.01 -0.18 -0.11 -0.02 0.03 0.02 7 6 -0.06 -0.02 -0.01 -0.03 0.01 0.11 -0.03 0.00 0.00 8 1 -0.25 -0.02 0.03 -0.17 0.02 0.44 0.23 0.00 -0.19 9 6 -0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 10 1 0.01 -0.05 0.01 -0.26 -0.10 -0.05 0.03 -0.02 0.02 11 1 -0.05 0.04 -0.01 0.17 0.13 0.18 -0.07 0.14 -0.03 12 6 0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 13 1 0.05 0.04 0.01 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 14 1 -0.01 -0.05 -0.01 0.26 -0.10 0.05 0.03 0.02 0.02 15 6 0.37 0.03 0.19 0.02 0.03 -0.05 -0.10 0.05 -0.03 16 1 0.23 0.23 0.11 0.01 0.16 -0.09 0.00 -0.22 0.08 17 6 -0.37 0.03 -0.19 -0.02 0.03 0.05 -0.10 -0.05 -0.03 18 1 -0.23 0.23 -0.11 -0.01 0.16 0.09 0.00 0.22 0.08 19 8 -0.18 -0.08 -0.11 0.00 0.00 0.01 0.11 0.05 0.11 20 8 0.18 -0.08 0.11 0.00 0.00 -0.01 0.11 -0.05 0.11 21 6 0.00 0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 -0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 -0.27 23 1 0.00 -0.12 0.00 0.00 0.07 0.00 0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8562 1175.9336 1195.8413 Red. masses -- 1.0373 1.3445 1.7366 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5591 14.4982 112.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 2 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 3 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 4 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 5 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 8 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 9 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 10 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 11 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 12 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 13 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 14 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 15 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 16 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 17 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 18 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 19 8 0.01 0.01 0.01 -0.05 0.01 0.02 0.09 0.01 0.03 20 8 0.01 -0.01 0.01 -0.05 -0.01 0.02 0.09 -0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 23 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 34 35 36 A A A Frequencies -- 1212.2137 1222.9834 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 2 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 3 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 5 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 8 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 9 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 10 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 11 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 12 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 13 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 14 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 19 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8960 1284.1464 1326.5945 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 1 -0.14 0.06 -0.22 -0.39 0.02 -0.26 -0.20 0.02 -0.13 3 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 5 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 8 1 -0.14 -0.06 -0.22 0.39 0.02 0.26 0.20 0.02 0.13 9 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 1 -0.15 0.10 -0.06 -0.17 0.41 -0.09 0.13 -0.18 0.06 11 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 12 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 13 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 14 1 -0.15 -0.10 -0.06 0.17 0.41 0.09 -0.13 -0.18 -0.06 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 17 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 18 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2134 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5590 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 2 1 0.09 0.00 0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 3 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 0.03 0.02 4 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 -0.09 0.10 5 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 0.03 -0.02 6 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 8 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 9 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 10 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 11 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 12 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 13 1 0.20 0.31 0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 14 1 0.20 0.27 0.09 0.15 0.16 0.07 0.01 0.00 0.00 15 6 0.01 -0.03 0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 16 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 17 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 18 1 0.10 0.16 0.06 0.52 0.11 0.03 0.24 0.09 0.05 19 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 20 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 43 44 45 A A A Frequencies -- 1369.0806 1377.1990 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1215 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 3 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 5 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 6 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 8 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 9 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 10 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 11 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 12 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 13 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 14 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 15 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 16 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 17 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 18 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 19 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.8698 1457.1473 1517.7384 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9714 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 2 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 5 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 8 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 9 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 10 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 11 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 13 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 14 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 15 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 17 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 19 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1536.8251 1580.7913 1693.7980 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6099 1.2282 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 -0.06 0.00 2 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 23 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 52 53 54 A A A Frequencies -- 3016.8966 3042.4938 3046.0677 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8888 IR Inten -- 105.8216 1.1132 32.8695 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 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 16 1 0.00 -0.01 -0.03 -0.04 -0.18 -0.44 0.03 0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 18 1 0.00 0.01 -0.03 0.04 -0.18 0.44 -0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9757 3061.8536 3075.5474 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8914 102.6985 88.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 11 1 0.17 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 12 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 13 1 0.17 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 14 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.13 17 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 23 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 58 59 60 A A A Frequencies -- 3093.6887 3098.6385 3100.2316 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3277 68.4447 10.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 9 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 10 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 11 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.4281 3185.4046 3207.5564 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6789 IR Inten -- 45.4532 7.6577 26.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 5 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 6 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.02 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.341391552.793841703.86822 X 0.99968 0.00000 0.02521 Y 0.00000 1.00000 0.00000 Z -0.02521 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50083 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.94 258.32 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.67 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.88 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.64 4377.46 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.08 4614.95 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150691D-76 -76.821912 -176.888990 Total V=0 0.148158D+16 15.170725 34.931884 Vib (Bot) 0.373316D-90 -90.427923 -208.217987 Vib (Bot) 1 0.251166D+01 0.399961 0.920944 Vib (Bot) 2 0.111885D+01 0.048773 0.112303 Vib (Bot) 3 0.891898D+00 -0.049685 -0.114404 Vib (Bot) 4 0.885586D+00 -0.052769 -0.121506 Vib (Bot) 5 0.544623D+00 -0.263904 -0.607662 Vib (Bot) 6 0.528268D+00 -0.277145 -0.638151 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835181 Vib (Bot) 8 0.345580D+00 -0.461451 -1.062530 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367040D+02 1.564714 3.602887 Vib (V=0) 1 0.306095D+01 0.485856 1.118724 Vib (V=0) 2 0.172549D+01 0.236913 0.545512 Vib (V=0) 3 0.152249D+01 0.182554 0.420346 Vib (V=0) 4 0.151699D+01 0.180982 0.416726 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000875 0.000000017 0.000001407 2 1 0.000000152 -0.000000861 0.000000243 3 6 -0.000000402 0.000000561 0.000000146 4 1 -0.000000958 0.000000243 -0.000001068 5 6 -0.000000203 -0.000000620 0.000001018 6 1 -0.000000990 -0.000000293 -0.000001184 7 6 -0.000001197 0.000000025 0.000000582 8 1 0.000000208 0.000000917 0.000000331 9 6 -0.000001120 -0.000003412 0.000001428 10 1 0.000000816 0.000000008 0.000000402 11 1 0.000000251 -0.000000675 0.000001017 12 6 -0.000001862 0.000003365 0.000000504 13 1 0.000000631 0.000000605 0.000001286 14 1 0.000000882 0.000000097 0.000000760 15 6 0.000002856 -0.000004341 -0.000004315 16 1 0.000001544 0.000000494 0.000000089 17 6 0.000002645 0.000004474 -0.000004130 18 1 0.000001509 -0.000000614 -0.000000172 19 8 -0.000002678 -0.000001828 0.000004394 20 8 -0.000002387 0.000001680 0.000004266 21 6 0.000002716 0.000000084 -0.000002570 22 1 -0.000001962 0.000000023 -0.000003587 23 1 0.000000423 0.000000052 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004474 RMS 0.000001834 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 --- 0.00123 0.00294 0.00391 0.00798 0.01018 Eigenvalues --- 0.01880 0.02230 0.03833 0.04277 0.04277 Eigenvalues --- 0.04552 0.04726 0.04774 0.04974 0.05022 Eigenvalues --- 0.05032 0.05651 0.05694 0.05918 0.06294 Eigenvalues --- 0.07074 0.07819 0.07978 0.09271 0.10231 Eigenvalues --- 0.10605 0.12730 0.12996 0.14048 0.14598 Eigenvalues --- 0.15744 0.15758 0.16689 0.17478 0.19765 Eigenvalues --- 0.21859 0.24202 0.26054 0.28624 0.35655 Eigenvalues --- 0.36953 0.37932 0.42992 0.50232 0.50513 Eigenvalues --- 0.53766 0.54334 0.59607 0.61051 0.63983 Eigenvalues --- 0.71280 0.74307 0.75848 0.77888 0.81525 Eigenvalues --- 0.83238 0.85604 0.88853 0.90145 0.91604 Eigenvalues --- 0.91818 0.94930 1.43338 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000000 0.000015 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.38213 0.00000 0.00000 0.00002 0.00003 1.38216 Y1 -2.44633 0.00000 0.00000 0.00000 0.00000 -2.44633 Z1 0.20368 0.00000 0.00000 -0.00002 -0.00001 0.20367 X2 1.34640 0.00000 0.00000 0.00002 0.00003 1.34644 Y2 -4.51221 0.00000 0.00000 0.00000 0.00000 -4.51221 Z2 0.26829 0.00000 0.00000 -0.00002 -0.00001 0.26828 X3 1.19472 0.00000 0.00000 0.00001 0.00004 1.19475 Y3 -1.26491 0.00000 0.00000 0.00000 0.00000 -1.26491 Z3 2.79663 0.00000 0.00000 -0.00002 -0.00001 2.79662 X4 1.07056 0.00000 0.00000 -0.00003 0.00001 1.07057 Y4 -2.41476 0.00000 0.00000 -0.00001 -0.00001 -2.41477 Z4 4.49348 0.00000 0.00000 -0.00003 -0.00002 4.49346 X5 1.19472 0.00000 0.00000 0.00001 0.00004 1.19476 Y5 1.26491 0.00000 0.00000 0.00000 0.00000 1.26491 Z5 2.79662 0.00000 0.00000 -0.00002 -0.00001 2.79662 X6 1.07056 0.00000 0.00000 -0.00003 0.00000 1.07057 Y6 2.41477 0.00000 0.00000 0.00000 0.00000 2.41477 Z6 4.49347 0.00000 0.00000 -0.00003 -0.00002 4.49345 X7 1.38213 0.00000 0.00000 0.00002 0.00003 1.38216 Y7 2.44633 0.00000 0.00000 0.00000 0.00000 2.44633 Z7 0.20368 0.00000 0.00000 -0.00002 -0.00001 0.20367 X8 1.34641 0.00000 0.00000 0.00002 0.00003 1.34644 Y8 4.51221 0.00000 0.00000 0.00000 0.00000 4.51221 Z8 0.26828 0.00000 0.00000 -0.00002 -0.00001 0.26827 X9 3.84454 0.00000 0.00000 0.00001 0.00001 3.84455 Y9 1.47025 0.00000 0.00000 -0.00001 -0.00001 1.47025 Z9 -1.07839 0.00000 0.00000 -0.00002 -0.00002 -1.07842 X10 3.95857 0.00000 0.00000 0.00002 0.00002 3.95859 Y10 2.20818 0.00000 0.00000 0.00000 0.00000 2.20818 Z10 -3.01317 0.00000 0.00000 -0.00002 -0.00002 -3.01319 X11 5.48308 0.00000 0.00000 0.00001 0.00002 5.48310 Y11 2.21057 0.00000 0.00000 -0.00002 -0.00002 2.21055 Z11 -0.05761 0.00000 0.00000 -0.00001 -0.00002 -0.05763 X12 3.84454 0.00000 0.00000 0.00001 0.00001 3.84455 Y12 -1.47026 0.00000 0.00000 0.00001 0.00001 -1.47025 Z12 -1.07839 0.00000 0.00000 -0.00002 -0.00002 -1.07841 X13 5.48308 0.00000 0.00000 0.00002 0.00002 5.48310 Y13 -2.21057 0.00000 0.00000 0.00002 0.00002 -2.21055 Z13 -0.05760 0.00000 0.00000 -0.00001 -0.00002 -0.05763 X14 3.95857 0.00000 0.00000 0.00003 0.00002 3.95859 Y14 -2.20819 0.00000 0.00000 0.00000 0.00000 -2.20819 Z14 -3.01317 0.00000 0.00000 -0.00002 -0.00002 -3.01319 X15 -0.83215 0.00000 0.00000 0.00001 0.00001 -0.83214 Y15 1.46794 0.00000 0.00000 -0.00001 -0.00001 1.46793 Z15 -1.44286 0.00000 0.00000 0.00001 0.00003 -1.44283 X16 -0.65999 0.00000 0.00000 -0.00003 -0.00004 -0.66003 Y16 2.24436 0.00000 0.00000 0.00001 0.00001 2.24437 Z16 -3.35737 0.00000 0.00000 0.00001 0.00003 -3.35734 X17 -0.83215 0.00000 0.00000 0.00001 0.00001 -0.83214 Y17 -1.46794 0.00000 0.00000 0.00001 0.00001 -1.46793 Z17 -1.44286 0.00000 0.00000 0.00001 0.00003 -1.44283 X18 -0.65999 0.00000 0.00000 -0.00003 -0.00004 -0.66003 Y18 -2.24437 0.00000 0.00000 -0.00001 -0.00001 -2.24438 Z18 -3.35737 0.00000 0.00000 0.00001 0.00003 -3.35734 X19 -3.26296 0.00000 0.00000 0.00004 0.00005 -3.26291 Y19 2.16150 0.00000 0.00000 0.00001 0.00001 2.16151 Z19 -0.51420 0.00000 0.00000 0.00012 0.00016 -0.51405 X20 -3.26296 0.00000 0.00000 0.00005 0.00005 -3.26291 Y20 -2.16150 0.00000 0.00000 -0.00001 -0.00001 -2.16151 Z20 -0.51420 0.00000 0.00000 0.00013 0.00016 -0.51404 X21 -4.43095 0.00000 0.00000 -0.00007 -0.00005 -4.43100 Y21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z21 0.53391 0.00000 0.00000 -0.00004 0.00000 0.53391 X22 -4.24024 0.00000 0.00000 -0.00033 -0.00031 -4.24055 Y22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z22 2.60339 0.00000 0.00000 -0.00002 0.00002 2.60341 X23 -6.43481 0.00000 0.00000 -0.00001 0.00000 -6.43481 Y23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z23 0.00449 0.00000 0.00000 -0.00027 -0.00022 0.00427 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-4.905653D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d)|C9H12O2|FHT14|09-F eb-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine||endo_optPM6+631Gd_freq631Gd||0,1|C,0.731393,-1.294541,0.107784|H ,0.712486,-2.38776,0.141973|C,0.632217,-0.66936,1.479912|H,0.566516,-1 .277836,2.377845|C,0.632217,0.669363,1.47991|H,0.566517,1.277841,2.377 842|C,0.731394,1.294541,0.107782|H,0.712487,2.38776,0.141968|C,2.03444 1,0.778025,-0.570661|H,2.094785,1.168518,-1.594503|H,2.901521,1.169783 ,-0.030485|C,2.034441,-0.778027,-0.570659|H,2.90152,-1.169785,-0.03048 3|H,2.094784,-1.168522,-1.594501|C,-0.440355,0.776801,-0.763529|H,-0.3 49254,1.187665,-1.776646|C,-0.440355,-0.776802,-0.763528|H,-0.349253,- 1.187667,-1.776644|O,-1.726682,1.143819,-0.272104|O,-1.726683,-1.14381 9,-0.272104|C,-2.344758,0.,0.282534|H,-2.243841,0.,1.377656|H,-3.40515 7,0.,0.002374||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857097|RMSD =7.313e-009|RMSF=1.834e-006|ZeroPoint=0.1999983|Thermal=0.2081321|Dipo le=0.6593681,-0.0000007,0.0343457|DipoleDeriv=0.0037986,0.0172254,0.01 01744,0.0060709,0.2031261,0.0436042,-0.0422422,0.0067856,-0.0595835,0. 0149401,-0.0152287,0.0049819,0.0002486,-0.1652448,0.0018567,-0.0045497 ,0.0125247,0.0208036,-0.2304224,0.0034369,-0.0294132,-0.0202536,0.0033 035,-0.0025671,-0.0072545,-0.0045989,0.1218416,0.1282689,-0.0056074,0. 0167546,-0.0024966,-0.0011084,0.0667227,0.0073025,0.0604202,-0.0916846 ,-0.2304221,-0.0034362,-0.0294127,0.0202537,0.003304,0.0025679,-0.0072 543,0.0045993,0.1218425,0.1282688,0.0056069,0.0167543,0.0024966,-0.001 109,-0.0667234,0.0073024,-0.0604207,-0.0916846,0.0037986,-0.0172256,0. 0101743,-0.0060712,0.203126,-0.0436048,-0.0422424,-0.0067859,-0.059584 ,0.0149402,0.0152288,0.0049819,-0.0002486,-0.1652446,-0.0018562,-0.004 5495,-0.0125242,0.0208037,0.0929011,0.0474686,0.0028833,-0.0041305,0.0 373761,0.016026,-0.0142592,0.0028948,0.142806,0.0347958,-0.0077186,0.0 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:38:41 2018.