Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65177/Gau-26736.inp -scrdir=/home/scan-user-1/run/65177/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26737. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2858538.cx1b/rwf --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; --------------------------------- Frequency endo conformer_ss2310_3 --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.81664 -0.69518 1.43509 C 1.25288 -1.35972 0.31844 C 1.2551 1.36077 0.31342 C 0.81788 0.70106 1.4326 C 2.37818 0.77804 -0.52477 H 2.34117 1.16503 -1.5342 H 3.3087 1.1275 -0.08977 C 2.37735 -0.78213 -0.52141 H 2.34038 -1.17329 -1.5292 H 3.30721 -1.1309 -0.08446 C -1.45561 -1.14721 -0.22198 C -0.34516 -0.68511 -1.08569 C -0.34535 0.68497 -1.08581 C -1.45599 1.14651 -0.22162 O -2.00176 -0.00044 0.35298 O -1.86881 -2.24022 0.01204 O -1.86974 2.23926 0.01234 H 0.27165 -1.22119 2.19396 H 0.27383 1.23073 2.1896 H 0.05986 -1.32441 -1.83512 H 1.09095 -2.41877 0.24281 H 1.09545 2.41988 0.23388 H 0.05782 1.32456 -1.836 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 0.816640 -0.695175 1.435089 2 6 0 1.252884 -1.359719 0.318441 3 6 0 1.255101 1.360770 0.313416 4 6 0 0.817883 0.701064 1.432603 5 6 0 2.378180 0.778035 -0.524768 6 1 0 2.341165 1.165032 -1.534195 7 1 0 3.308697 1.127501 -0.089772 8 6 0 2.377345 -0.782131 -0.521409 9 1 0 2.340384 -1.173291 -1.529198 10 1 0 3.307205 -1.130900 -0.084459 11 6 0 -1.455614 -1.147211 -0.221977 12 6 0 -0.345159 -0.685109 -1.085692 13 6 0 -0.345350 0.684970 -1.085812 14 6 0 -1.455986 1.146511 -0.221624 15 8 0 -2.001762 -0.000444 0.352976 16 8 0 -1.868813 -2.240215 0.012044 17 8 0 -1.869744 2.239261 0.012341 18 1 0 0.271652 -1.221191 2.193956 19 1 0 0.273825 1.230733 2.189600 20 1 0 0.059858 -1.324407 -1.835124 21 1 0 1.090950 -2.418767 0.242814 22 1 0 1.095449 2.419881 0.233880 23 1 0 0.057822 1.324560 -1.835995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370704 0.000000 3 C 2.382710 2.720495 0.000000 4 C 1.396242 2.382732 1.370748 0.000000 5 C 2.906853 2.558766 1.517708 2.504347 0.000000 6 H 3.821151 3.315265 2.152095 3.367127 1.081702 7 H 3.443501 3.252579 2.105762 2.950191 1.084993 8 C 2.504246 1.517685 2.558982 2.906880 1.560170 9 H 3.367104 2.152018 3.315800 3.821450 2.194990 10 H 2.949881 2.105925 3.252361 3.443006 2.168177 11 C 2.848393 2.770049 3.731567 3.364899 4.300724 12 C 2.775647 2.231688 2.950247 3.100960 3.141974 13 C 3.099994 2.950768 2.230692 2.774128 2.782274 14 C 3.361746 3.729723 2.771672 2.846993 3.863742 15 O 3.097904 3.527257 3.530103 3.099694 4.534353 16 O 3.409379 3.257936 4.776689 4.229355 5.237838 17 O 4.225137 4.774637 3.259915 3.406836 4.524215 18 H 1.072186 2.121217 3.342174 2.138479 3.978169 19 H 2.138471 3.342190 2.121292 1.072191 3.464252 20 H 3.415105 2.462194 3.640742 3.918568 3.392921 21 H 2.113654 1.074023 3.783759 3.350151 3.530678 22 H 3.350255 3.783822 1.074026 2.113838 2.217342 23 H 3.918562 3.643504 2.460641 3.413235 2.720674 6 7 8 9 10 6 H 0.000000 7 H 1.738932 0.000000 8 C 2.195106 2.168046 0.000000 9 H 2.338328 2.881531 1.081670 0.000000 10 H 2.882060 2.258408 1.084991 1.738911 0.000000 11 C 4.635074 5.281141 3.861932 4.014861 4.764832 12 C 3.292493 4.198580 2.782060 2.765350 3.813261 13 C 2.765659 3.813134 3.143884 3.295890 4.200149 14 C 4.017654 4.766545 4.301623 4.637203 5.281421 15 O 4.876552 5.446950 4.533449 4.875693 5.445586 16 O 5.631206 6.177256 4.521110 4.607721 5.294436 17 O 4.612754 5.297423 5.239414 5.634450 6.178038 18 H 4.886313 4.467148 3.464091 4.259557 3.796565 19 H 4.259678 3.796925 3.978189 4.886661 4.466548 20 H 3.390019 4.428664 2.718576 2.305911 3.694257 21 H 4.190992 4.195835 2.217527 2.500464 2.584085 22 H 2.500509 2.583305 3.530807 4.191562 4.195384 23 H 2.308720 3.695445 3.398010 3.397569 4.433470 11 12 13 14 15 11 C 0.000000 12 C 1.480761 0.000000 13 C 2.309932 1.370079 0.000000 14 C 2.293722 2.309845 1.480997 0.000000 15 O 1.394246 2.298448 2.298609 1.394110 0.000000 16 O 1.191703 2.438217 3.476052 3.419787 2.269468 17 O 3.419737 3.475914 2.438347 1.191653 2.269304 18 H 2.970800 3.379931 3.843308 3.798128 3.169833 19 H 3.802799 3.844623 3.377804 2.968727 3.172898 20 H 2.220427 1.065077 2.182489 3.317620 3.284956 21 H 2.884072 2.613983 3.668976 4.406109 3.927504 22 H 4.409067 3.668458 2.612930 2.887694 3.932540 23 H 3.317408 2.182686 1.065081 2.220250 3.284679 16 17 18 19 20 16 O 0.000000 17 O 4.479476 0.000000 18 H 3.221916 4.617331 0.000000 19 H 4.623865 3.217526 2.451929 0.000000 20 H 2.823208 4.453787 4.035963 4.772099 0.000000 21 H 2.974110 5.524134 2.431541 4.216221 2.564878 22 H 5.527437 2.978938 4.216390 2.431868 4.401468 23 H 4.453627 2.822859 4.771486 4.032478 2.648968 21 22 23 21 H 0.000000 22 H 4.838658 0.000000 23 H 4.404690 2.561402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816640 0.695175 1.435089 2 6 0 -1.252884 1.359719 0.318441 3 6 0 -1.255101 -1.360770 0.313416 4 6 0 -0.817883 -0.701064 1.432603 5 6 0 -2.378180 -0.778035 -0.524768 6 1 0 -2.341165 -1.165032 -1.534195 7 1 0 -3.308697 -1.127501 -0.089772 8 6 0 -2.377345 0.782131 -0.521409 9 1 0 -2.340384 1.173291 -1.529198 10 1 0 -3.307205 1.130900 -0.084459 11 6 0 1.455614 1.147211 -0.221977 12 6 0 0.345159 0.685109 -1.085692 13 6 0 0.345350 -0.684970 -1.085812 14 6 0 1.455986 -1.146511 -0.221624 15 8 0 2.001762 0.000444 0.352976 16 8 0 1.868813 2.240215 0.012044 17 8 0 1.869744 -2.239261 0.012341 18 1 0 -0.271652 1.221191 2.193956 19 1 0 -0.273825 -1.230733 2.189600 20 1 0 -0.059858 1.324407 -1.835124 21 1 0 -1.090950 2.418767 0.242814 22 1 0 -1.095449 -2.419881 0.233880 23 1 0 -0.057822 -1.324560 -1.835995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366474 0.8949409 0.6725467 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6821910890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610367567 A.U. after 16 cycles Convg = 0.4433D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.53D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.00D-03 1.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.97D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.86D-06 7.07D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.84D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.33D-08 4.52D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.66D-11 2.28D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.49D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 3.98D-13 1.00D-07. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.63D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-04 2.96D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.49D-06 2.71D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-08 1.94D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 2.13D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-12 1.50D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.62D-15 8.21D-09. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46633 -20.46588 -11.35041 -11.34948 Alpha occ. eigenvalues -- -11.22470 -11.22389 -11.22312 -11.22286 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19490 -11.19451 -1.50187 -1.43507 Alpha occ. eigenvalues -- -1.38487 -1.18284 -1.11702 -1.05027 -1.04823 Alpha occ. eigenvalues -- -0.94023 -0.88084 -0.85105 -0.83637 -0.79772 Alpha occ. eigenvalues -- -0.73419 -0.69777 -0.69367 -0.68644 -0.65464 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61814 -0.61789 -0.60771 Alpha occ. eigenvalues -- -0.57948 -0.57135 -0.55916 -0.53479 -0.51226 Alpha occ. eigenvalues -- -0.50143 -0.48345 -0.46608 -0.45954 -0.43659 Alpha occ. eigenvalues -- -0.36232 -0.32441 Alpha virt. eigenvalues -- 0.07338 0.09475 0.18755 0.22030 0.23625 Alpha virt. eigenvalues -- 0.26850 0.27710 0.28223 0.31402 0.32342 Alpha virt. eigenvalues -- 0.32820 0.32985 0.36295 0.36586 0.36873 Alpha virt. eigenvalues -- 0.38867 0.41152 0.41335 0.42255 0.45863 Alpha virt. eigenvalues -- 0.47900 0.48372 0.56223 0.57573 0.64970 Alpha virt. eigenvalues -- 0.66602 0.68656 0.70562 0.84610 0.86100 Alpha virt. eigenvalues -- 0.87233 0.92488 0.93676 0.94055 0.96635 Alpha virt. eigenvalues -- 0.96725 0.99867 1.00624 1.02603 1.03195 Alpha virt. eigenvalues -- 1.05226 1.09014 1.09035 1.10984 1.13459 Alpha virt. eigenvalues -- 1.15768 1.16323 1.17331 1.20263 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27411 1.27711 1.29189 1.30509 Alpha virt. eigenvalues -- 1.31572 1.34019 1.35603 1.36654 1.38071 Alpha virt. eigenvalues -- 1.39625 1.41433 1.45449 1.49112 1.52596 Alpha virt. eigenvalues -- 1.59559 1.62065 1.69697 1.73443 1.77575 Alpha virt. eigenvalues -- 1.83152 1.87391 1.91075 1.91416 1.94439 Alpha virt. eigenvalues -- 1.94526 1.99510 2.03814 2.04694 2.09436 Alpha virt. eigenvalues -- 2.14116 2.16321 2.42447 2.46519 2.52159 Alpha virt. eigenvalues -- 2.61858 3.24346 3.57055 3.76524 3.94598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308798 0.440008 -0.108415 0.407218 0.010135 -0.000345 2 C 0.440008 5.483261 -0.041132 -0.108399 -0.062021 0.002996 3 C -0.108415 -0.041132 5.483251 0.439912 0.266987 -0.046011 4 C 0.407218 -0.108399 0.439912 5.309029 -0.103308 0.003978 5 C 0.010135 -0.062021 0.266987 -0.103308 5.441464 0.387057 6 H -0.000345 0.002996 -0.046011 0.003978 0.387057 0.495933 7 H 0.000040 0.003451 -0.051861 -0.000997 0.396784 -0.026089 8 C -0.103361 0.267023 -0.061988 0.010147 0.231147 -0.037049 9 H 0.003981 -0.046020 0.002996 -0.000346 -0.037062 -0.004336 10 H -0.001006 -0.051859 0.003450 0.000043 -0.042573 0.002064 11 C -0.021848 -0.016360 0.001840 0.002651 -0.000004 0.000000 12 C -0.016616 0.047369 -0.020854 -0.030364 -0.005459 0.001101 13 C -0.030402 -0.020805 0.047330 -0.016676 -0.031919 -0.003353 14 C 0.002629 0.001844 -0.016295 -0.021941 0.000391 0.000055 15 O 0.002813 -0.001019 -0.000990 0.002754 -0.000012 0.000000 16 O -0.001941 -0.001884 0.000004 0.000119 0.000000 0.000000 17 O 0.000120 0.000004 -0.001855 -0.001951 0.000014 0.000001 18 H 0.401377 -0.035658 0.002503 -0.032222 0.000025 0.000001 19 H -0.032212 0.002504 -0.035670 0.401356 0.001770 -0.000021 20 H 0.000217 -0.009022 0.000754 0.000049 -0.000226 -0.000146 21 H -0.037545 0.395488 0.000054 0.003348 0.002133 -0.000045 22 H 0.003346 0.000054 0.395559 -0.037520 -0.031486 -0.000991 23 H 0.000050 0.000754 -0.009071 0.000211 -0.001203 0.002409 7 8 9 10 11 12 1 C 0.000040 -0.103361 0.003981 -0.001006 -0.021848 -0.016616 2 C 0.003451 0.267023 -0.046020 -0.051859 -0.016360 0.047369 3 C -0.051861 -0.061988 0.002996 0.003450 0.001840 -0.020854 4 C -0.000997 0.010147 -0.000346 0.000043 0.002651 -0.030364 5 C 0.396784 0.231147 -0.037062 -0.042573 -0.000004 -0.005459 6 H -0.026089 -0.037049 -0.004336 0.002064 0.000000 0.001101 7 H 0.473388 -0.042576 0.002061 -0.005574 0.000002 0.000032 8 C -0.042576 5.441324 0.387066 0.396817 0.000386 -0.031950 9 H 0.002061 0.387066 0.495935 -0.026092 0.000054 -0.003358 10 H -0.005574 0.396817 -0.026092 0.473381 -0.000021 0.001584 11 C 0.000002 0.000386 0.000054 -0.000021 4.384258 0.140820 12 C 0.000032 -0.031950 -0.003358 0.001584 0.140820 6.011219 13 C 0.001583 -0.005405 0.001094 0.000031 -0.071450 0.177666 14 C -0.000021 -0.000003 0.000000 0.000002 -0.082798 -0.071554 15 O 0.000000 -0.000012 0.000000 0.000000 0.189897 -0.106572 16 O 0.000000 0.000014 0.000001 0.000000 0.576666 -0.083346 17 O 0.000000 0.000000 0.000000 0.000000 -0.001264 0.003743 18 H -0.000005 0.001770 -0.000021 -0.000041 0.000652 0.000985 19 H -0.000041 0.000025 0.000001 -0.000005 0.000058 -0.000163 20 H 0.000008 -0.001196 0.002419 0.000019 -0.022184 0.388094 21 H -0.000017 -0.031434 -0.000994 -0.001020 0.001460 -0.011957 22 H -0.001019 0.002133 -0.000045 -0.000017 -0.000045 0.000593 23 H 0.000018 -0.000224 -0.000145 0.000008 0.002092 -0.024462 13 14 15 16 17 18 1 C -0.030402 0.002629 0.002813 -0.001941 0.000120 0.401377 2 C -0.020805 0.001844 -0.001019 -0.001884 0.000004 -0.035658 3 C 0.047330 -0.016295 -0.000990 0.000004 -0.001855 0.002503 4 C -0.016676 -0.021941 0.002754 0.000119 -0.001951 -0.032222 5 C -0.031919 0.000391 -0.000012 0.000000 0.000014 0.000025 6 H -0.003353 0.000055 0.000000 0.000000 0.000001 0.000001 7 H 0.001583 -0.000021 0.000000 0.000000 0.000000 -0.000005 8 C -0.005405 -0.000003 -0.000012 0.000014 0.000000 0.001770 9 H 0.001094 0.000000 0.000000 0.000001 0.000000 -0.000021 10 H 0.000031 0.000002 0.000000 0.000000 0.000000 -0.000041 11 C -0.071450 -0.082798 0.189897 0.576666 -0.001264 0.000652 12 C 0.177666 -0.071554 -0.106572 -0.083346 0.003743 0.000985 13 C 6.010932 0.140895 -0.106657 0.003747 -0.083289 -0.000164 14 C 0.140895 4.384364 0.189972 -0.001266 0.576651 0.000058 15 O -0.106657 0.189972 8.630328 -0.045235 -0.045262 -0.000206 16 O 0.003747 -0.001266 -0.045235 8.142069 -0.000001 0.000290 17 O -0.083289 0.576651 -0.045262 -0.000001 8.141932 0.000000 18 H -0.000164 0.000058 -0.000206 0.000290 0.000000 0.395711 19 H 0.000983 0.000664 -0.000209 0.000000 0.000299 -0.001394 20 H -0.024489 0.002098 0.001385 -0.000970 -0.000002 -0.000006 21 H 0.000593 -0.000045 0.000036 0.002123 0.000000 -0.001860 22 H -0.011944 0.001449 0.000036 0.000000 0.002082 -0.000031 23 H 0.388073 -0.022200 0.001385 -0.000002 -0.000964 0.000000 19 20 21 22 23 1 C -0.032212 0.000217 -0.037545 0.003346 0.000050 2 C 0.002504 -0.009022 0.395488 0.000054 0.000754 3 C -0.035670 0.000754 0.000054 0.395559 -0.009071 4 C 0.401356 0.000049 0.003348 -0.037520 0.000211 5 C 0.001770 -0.000226 0.002133 -0.031486 -0.001203 6 H -0.000021 -0.000146 -0.000045 -0.000991 0.002409 7 H -0.000041 0.000008 -0.000017 -0.001019 0.000018 8 C 0.000025 -0.001196 -0.031434 0.002133 -0.000224 9 H 0.000001 0.002419 -0.000994 -0.000045 -0.000145 10 H -0.000005 0.000019 -0.001020 -0.000017 0.000008 11 C 0.000058 -0.022184 0.001460 -0.000045 0.002092 12 C -0.000163 0.388094 -0.011957 0.000593 -0.024462 13 C 0.000983 -0.024489 0.000593 -0.011944 0.388073 14 C 0.000664 0.002098 -0.000045 0.001449 -0.022200 15 O -0.000209 0.001385 0.000036 0.000036 0.001385 16 O 0.000000 -0.000970 0.002123 0.000000 -0.000002 17 O 0.000299 -0.000002 0.000000 0.002082 -0.000964 18 H -0.001394 -0.000006 -0.001860 -0.000031 0.000000 19 H 0.395680 0.000000 -0.000031 -0.001856 -0.000006 20 H 0.000000 0.374507 -0.000102 -0.000008 -0.000082 21 H -0.000031 -0.000102 0.412438 0.000001 -0.000007 22 H -0.001856 -0.000008 0.000001 0.412520 -0.000104 23 H -0.000006 -0.000082 -0.000007 -0.000104 0.374474 Mulliken atomic charges: 1 1 C -0.227040 2 C -0.250579 3 C -0.250498 4 C -0.227089 5 C -0.422635 6 H 0.222792 7 H 0.250832 8 C -0.422653 9 H 0.222811 10 H 0.250808 11 C 0.915138 12 C -0.366550 13 C -0.366373 14 C 0.915051 15 O -0.712434 16 O -0.590385 17 O -0.590258 18 H 0.268235 19 H 0.268269 20 H 0.288885 21 H 0.267382 22 H 0.267295 23 H 0.288997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041195 2 C 0.016803 3 C 0.016797 4 C 0.041179 5 C 0.050989 8 C 0.050966 11 C 0.915138 12 C -0.077665 13 C -0.077377 14 C 0.915051 15 O -0.712434 16 O -0.590385 17 O -0.590258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.134883 2 C -0.004773 3 C -0.005161 4 C -0.135159 5 C 0.079757 6 H -0.005800 7 H -0.002759 8 C 0.079948 9 H -0.005778 10 H -0.002803 11 C 1.195538 12 C -0.116215 13 C -0.114370 14 C 1.194603 15 O -0.864540 16 O -0.769507 17 O -0.769125 18 H 0.078212 19 H 0.078260 20 H 0.073777 21 H 0.038580 22 H 0.038529 23 H 0.073671 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056671 2 C 0.033806 3 C 0.033368 4 C -0.056899 5 C 0.071197 6 H 0.000000 7 H 0.000000 8 C 0.071367 9 H 0.000000 10 H 0.000000 11 C 1.195538 12 C -0.042438 13 C -0.040699 14 C 1.194603 15 O -0.864540 16 O -0.769507 17 O -0.769125 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.5771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3189 Y= -0.0044 Z= -2.2671 Tot= 6.7133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1148 YY= -85.0859 ZZ= -71.4815 XY= -0.0036 XZ= -0.4986 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5541 YY= -4.5251 ZZ= 9.0792 XY= -0.0036 XZ= -0.4986 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1117 YYY= -0.0415 ZZZ= 0.3893 XYY= -31.8107 XXY= 0.0117 XXZ= -12.6537 XZZ= 9.4474 YZZ= -0.0098 YYZ= -2.8707 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6866 YYYY= -860.7670 ZZZZ= -368.4093 XXXY= -0.0015 XXXZ= -4.7125 YYYX= -0.0272 YYYZ= 0.0349 ZZZX= 24.7004 ZZZY= -0.0017 XXYY= -394.5759 XXZZ= -276.8615 YYZZ= -179.7872 XXYZ= 0.0294 YYXZ= 2.3398 ZZXY= -0.0177 N-N= 8.246821910890D+02 E-N=-3.066516403169D+03 KE= 6.044487084830D+02 Exact polarizability: 93.866 0.017 108.786 0.036 -0.005 82.196 Approx polarizability: 81.080 0.032 118.995 -0.657 -0.011 88.455 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 --- -643.1147 -3.7583 -0.9528 -0.0007 -0.0006 0.0004 Low frequencies --- 3.6773 65.0095 141.9274 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.1147 65.0093 141.9274 Red. masses -- 7.6060 4.1883 7.2230 Frc consts -- 1.8535 0.0104 0.0857 IR Inten -- 36.6309 2.2383 0.6344 Raman Activ -- 83.7752 0.7505 2.3503 Depolar (P) -- 0.5916 0.7500 0.7500 Depolar (U) -- 0.7434 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 2 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 3 6 -0.26 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 4 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 -0.07 0.09 0.04 5 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.14 -0.03 6 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 7 1 -0.07 0.03 -0.14 0.04 -0.04 0.28 -0.07 0.14 -0.14 8 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 9 1 0.12 0.01 0.01 0.09 -0.27 -0.19 -0.08 0.16 0.03 10 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.13 11 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.11 -0.08 0.03 12 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 13 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 14 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 15 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 16 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 17 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.33 -0.02 -0.15 18 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 19 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 20 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 21 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 22 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 23 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.09 4 5 6 A A A Frequencies -- 152.5792 191.7432 200.6018 Red. masses -- 7.0046 14.8228 2.2416 Frc consts -- 0.0961 0.3211 0.0531 IR Inten -- 6.1209 0.9828 0.8944 Raman Activ -- 0.7486 0.2266 0.6902 Depolar (P) -- 0.2357 0.3801 0.7500 Depolar (U) -- 0.3815 0.5508 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 2 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 3 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 4 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 5 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 6 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 7 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 8 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 9 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 10 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 11 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 12 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 13 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 14 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 15 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 16 8 -0.23 0.02 0.17 0.24 -0.07 -0.28 -0.02 0.04 -0.01 17 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 18 1 0.35 0.00 -0.17 0.11 -0.01 -0.04 -0.01 -0.10 0.03 19 1 0.35 0.00 -0.17 0.11 0.01 -0.04 0.01 -0.10 -0.03 20 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 21 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 22 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 23 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 7 8 9 A A A Frequencies -- 260.6751 262.9607 405.2295 Red. masses -- 3.6156 3.9813 3.3795 Frc consts -- 0.1448 0.1622 0.3270 IR Inten -- 1.0043 4.2584 0.7790 Raman Activ -- 1.6005 4.9905 12.0007 Depolar (P) -- 0.7500 0.6498 0.4776 Depolar (U) -- 0.8571 0.7878 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 6 0.19 -0.09 -0.16 0.09 0.00 0.10 -0.10 0.02 0.05 3 6 -0.19 -0.09 0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 4 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 5 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 6 1 0.25 -0.01 -0.07 0.40 -0.01 -0.08 0.22 0.01 -0.10 7 1 -0.11 -0.11 -0.32 0.14 0.01 -0.26 -0.06 -0.01 -0.30 8 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 9 1 -0.26 -0.01 0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 10 1 0.11 -0.11 0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 11 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 12 6 -0.03 0.07 0.05 -0.04 -0.01 -0.02 -0.09 -0.01 0.16 13 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 14 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 15 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 16 8 0.06 0.04 0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 17 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 18 1 0.21 -0.01 -0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 19 1 -0.20 -0.01 0.14 -0.18 0.00 0.24 0.34 -0.01 -0.21 20 1 0.03 0.08 0.02 -0.08 0.01 0.01 -0.11 0.00 0.18 21 1 0.21 -0.10 -0.24 0.11 0.00 0.12 -0.17 0.03 0.09 22 1 -0.22 -0.10 0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 23 1 -0.03 0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 438.3967 491.9671 594.3008 Red. masses -- 9.3133 6.0626 5.4972 Frc consts -- 1.0546 0.8645 1.1439 IR Inten -- 13.0822 1.9635 1.4435 Raman Activ -- 1.2420 9.6642 2.2555 Depolar (P) -- 0.7457 0.7500 0.7500 Depolar (U) -- 0.8543 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 0.06 0.18 0.18 2 6 0.04 0.00 -0.07 0.00 0.01 -0.05 0.11 0.06 0.12 3 6 0.04 0.00 -0.07 0.00 0.01 0.05 -0.11 0.06 -0.12 4 6 -0.06 0.00 -0.02 0.07 0.01 0.00 -0.06 0.18 -0.18 5 6 -0.05 0.00 0.06 0.03 0.07 0.02 -0.16 -0.20 -0.10 6 1 -0.20 0.00 0.06 0.05 0.06 0.03 -0.20 -0.15 -0.13 7 1 0.02 0.00 0.21 0.03 0.07 0.01 -0.18 -0.13 -0.08 8 6 -0.05 0.00 0.07 -0.03 0.07 -0.02 0.16 -0.20 0.10 9 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 0.20 -0.15 0.13 10 1 0.02 0.00 0.22 -0.03 0.07 -0.01 0.18 -0.13 0.08 11 6 0.08 0.01 0.09 -0.12 -0.07 0.16 0.02 -0.05 0.03 12 6 0.18 -0.03 0.08 -0.22 0.04 0.30 0.05 0.06 0.05 13 6 0.18 0.03 0.08 0.22 0.04 -0.30 -0.05 0.06 -0.05 14 6 0.08 -0.01 0.09 0.12 -0.07 -0.16 -0.02 -0.05 -0.03 15 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 16 8 -0.25 0.21 -0.25 -0.03 -0.04 -0.14 -0.08 0.00 -0.06 17 8 -0.25 -0.21 -0.25 0.03 -0.04 0.14 0.08 0.00 0.06 18 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 0.04 0.31 19 1 -0.09 0.01 0.01 0.14 0.06 -0.02 0.00 0.04 -0.31 20 1 0.27 0.01 0.07 -0.19 0.20 0.41 0.09 0.16 0.11 21 1 0.12 -0.02 -0.12 0.00 0.02 0.00 -0.08 0.08 -0.07 22 1 0.12 0.02 -0.12 0.00 0.02 0.00 0.08 0.07 0.07 23 1 0.27 -0.01 0.07 0.19 0.20 -0.41 -0.09 0.16 -0.11 13 14 15 A A A Frequencies -- 618.4504 636.1655 649.5213 Red. masses -- 2.7273 5.6512 4.4094 Frc consts -- 0.6146 1.3475 1.0960 IR Inten -- 0.1297 0.0785 5.3630 Raman Activ -- 3.7731 13.8177 2.0647 Depolar (P) -- 0.7500 0.2679 0.7500 Depolar (U) -- 0.8571 0.4226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 -0.10 -0.11 0.03 -0.20 -0.12 -0.06 -0.02 2 6 -0.10 0.03 0.06 0.03 0.29 -0.02 0.01 -0.04 -0.08 3 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 4 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 5 6 0.04 -0.01 0.01 0.16 -0.06 0.12 0.04 0.05 0.02 6 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 0.19 0.07 0.02 7 1 0.13 -0.02 0.20 0.15 0.11 0.22 -0.02 0.02 -0.14 8 6 -0.04 -0.01 -0.02 0.16 0.06 0.12 -0.04 0.05 -0.02 9 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 -0.19 0.07 -0.02 10 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 0.02 0.02 0.14 11 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 12 6 0.05 0.05 0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 13 6 -0.05 0.05 -0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 14 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 15 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 16 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 -0.13 0.04 -0.08 17 8 0.04 0.01 0.04 0.00 0.07 -0.01 0.13 0.04 0.08 18 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 -0.25 0.02 0.02 19 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 20 1 0.05 0.14 0.11 -0.15 0.01 0.14 0.38 0.28 0.03 21 1 -0.03 0.02 0.02 0.17 0.27 -0.04 0.02 -0.03 0.03 22 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 23 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 16 17 18 A A A Frequencies -- 684.6076 799.6969 816.0201 Red. masses -- 10.3677 8.4696 3.2112 Frc consts -- 2.8630 3.1913 1.2598 IR Inten -- 2.6975 15.0955 59.6471 Raman Activ -- 11.0821 0.5354 2.5019 Depolar (P) -- 0.1369 0.7497 0.3535 Depolar (U) -- 0.2408 0.8570 0.5223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 2 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 3 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 4 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 5 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 6 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 7 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 8 6 0.04 0.02 0.03 0.01 0.00 -0.02 0.02 -0.03 0.01 9 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 10 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 11 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 12 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 13 6 0.00 -0.05 0.06 0.13 0.36 0.14 0.04 -0.01 -0.04 14 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 15 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 16 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 17 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 18 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 19 1 -0.05 0.07 0.01 -0.03 -0.03 0.03 -0.22 -0.04 0.14 20 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 21 1 -0.11 0.14 0.11 -0.07 0.02 0.08 -0.23 0.05 0.12 22 1 -0.11 -0.14 0.11 0.08 0.02 -0.09 -0.23 -0.05 0.12 23 1 -0.21 0.22 -0.07 0.03 0.31 0.25 0.42 0.03 -0.29 19 20 21 A A A Frequencies -- 832.0082 844.4996 862.1282 Red. masses -- 1.4338 7.7672 3.5187 Frc consts -- 0.5848 3.2637 1.5409 IR Inten -- 20.5658 0.2500 2.7112 Raman Activ -- 8.0267 13.4916 19.8752 Depolar (P) -- 0.2256 0.7500 0.0035 Depolar (U) -- 0.3681 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 -0.07 2 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 -0.08 -0.16 -0.06 3 6 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.08 0.16 -0.06 4 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 -0.07 5 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 0.20 0.10 6 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 0.03 0.16 0.11 7 1 0.00 0.00 0.01 0.07 -0.01 0.08 0.18 0.21 0.16 8 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 0.10 9 1 0.00 0.04 0.00 0.04 -0.02 -0.01 0.03 -0.16 0.11 10 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 0.18 -0.21 0.16 11 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 12 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 -0.02 0.01 13 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 0.02 0.01 14 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 15 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 16 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 17 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 18 1 0.35 -0.02 -0.22 0.04 0.00 0.00 -0.08 0.09 -0.11 19 1 0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 -0.11 20 1 -0.16 -0.01 0.12 -0.33 -0.05 0.26 -0.23 0.03 0.18 21 1 0.41 -0.13 -0.29 0.00 0.01 0.01 -0.31 -0.14 -0.13 22 1 0.41 0.13 -0.29 0.00 0.01 -0.01 -0.31 0.14 -0.14 23 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 -0.23 -0.03 0.18 22 23 24 A A A Frequencies -- 886.8656 931.8475 952.8695 Red. masses -- 1.2230 7.8883 1.7313 Frc consts -- 0.5667 4.0357 0.9262 IR Inten -- 24.1709 1.4332 7.0859 Raman Activ -- 5.8202 5.1614 3.1813 Depolar (P) -- 0.6526 0.6497 0.7499 Depolar (U) -- 0.7898 0.7877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 2 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 5 6 -0.02 0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 6 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 7 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.21 -0.04 0.18 8 6 -0.02 -0.03 0.08 -0.01 0.00 -0.01 -0.13 0.01 -0.03 9 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 10 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.20 -0.04 -0.18 11 6 0.01 0.00 -0.01 0.01 -0.07 -0.08 -0.01 0.00 0.01 12 6 0.00 0.01 0.00 0.29 -0.02 0.28 0.01 0.02 -0.01 13 6 0.00 -0.01 0.00 0.29 0.02 0.28 -0.01 0.02 0.01 14 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 18 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 19 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 20 1 0.21 -0.03 -0.15 0.39 -0.18 0.12 0.03 0.02 -0.02 21 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 22 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 23 1 0.21 0.03 -0.15 0.38 0.18 0.13 -0.02 0.02 0.02 25 26 27 A A A Frequencies -- 960.9699 961.9274 1013.8756 Red. masses -- 2.3503 1.2730 7.5539 Frc consts -- 1.2788 0.6940 4.5750 IR Inten -- 1.3762 68.6774 95.4085 Raman Activ -- 3.1252 10.4450 0.2234 Depolar (P) -- 0.7345 0.4161 0.7500 Depolar (U) -- 0.8469 0.5877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.01 0.03 0.02 -0.03 -0.02 -0.01 -0.01 2 6 0.11 0.16 0.00 0.04 -0.01 -0.01 0.01 0.03 0.00 3 6 -0.10 0.16 -0.01 0.06 -0.01 -0.01 -0.01 0.03 0.00 4 6 -0.03 -0.07 0.00 0.04 -0.01 -0.03 0.02 -0.01 0.01 5 6 0.07 -0.05 0.10 -0.06 0.01 0.00 0.00 -0.01 0.01 6 1 0.28 -0.18 0.15 0.07 0.18 -0.06 0.06 -0.02 0.02 7 1 0.07 -0.20 -0.02 -0.04 -0.19 -0.12 -0.01 -0.04 -0.04 8 6 -0.08 -0.05 -0.09 -0.04 0.00 0.02 0.00 -0.01 -0.01 9 1 -0.25 -0.23 -0.17 0.11 -0.15 -0.04 -0.06 -0.02 -0.02 10 1 -0.08 -0.14 -0.02 -0.03 0.22 -0.12 0.01 -0.04 0.04 11 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 -0.12 -0.03 12 6 -0.02 -0.02 -0.01 0.04 -0.02 0.00 0.15 -0.05 0.12 13 6 0.03 -0.01 0.00 0.03 0.02 0.00 -0.15 -0.05 -0.12 14 6 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 -0.12 0.03 15 8 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.54 0.00 16 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 0.03 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 -0.03 18 1 -0.17 -0.19 0.23 -0.31 0.08 0.18 -0.02 -0.02 -0.01 19 1 0.07 -0.21 -0.18 -0.33 -0.05 0.21 0.02 -0.02 0.01 20 1 -0.01 -0.05 -0.03 -0.37 0.09 0.33 0.26 0.27 0.34 21 1 -0.08 0.22 0.31 0.05 -0.02 -0.04 0.05 0.03 0.03 22 1 0.09 0.22 -0.31 0.03 -0.02 0.01 -0.05 0.03 -0.03 23 1 -0.09 -0.07 0.12 -0.37 -0.08 0.31 -0.26 0.27 -0.34 28 29 30 A A A Frequencies -- 1072.4965 1073.5280 1105.4981 Red. masses -- 2.8670 1.5596 2.1455 Frc consts -- 1.9430 1.0590 1.5449 IR Inten -- 9.6711 16.1318 31.1504 Raman Activ -- 8.8665 8.9962 0.0223 Depolar (P) -- 0.2972 0.7493 0.7417 Depolar (U) -- 0.4582 0.8567 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.10 0.05 0.03 0.04 -0.13 -0.05 -0.04 2 6 0.01 0.15 -0.02 0.01 -0.06 -0.02 -0.01 0.11 0.00 3 6 0.01 -0.14 -0.02 -0.01 -0.07 0.02 0.01 0.11 0.00 4 6 0.05 -0.13 0.11 -0.05 0.03 -0.03 0.13 -0.05 0.04 5 6 -0.04 0.17 -0.05 0.05 0.03 -0.02 -0.06 -0.04 -0.07 6 1 -0.18 0.23 -0.08 -0.16 0.04 -0.03 -0.10 -0.06 -0.07 7 1 -0.06 0.24 -0.03 0.10 0.07 0.12 -0.01 -0.06 0.03 8 6 -0.04 -0.18 -0.05 -0.05 0.02 0.02 0.06 -0.04 0.07 9 1 -0.20 -0.24 -0.08 0.14 0.02 0.03 0.10 -0.06 0.07 10 1 -0.05 -0.25 -0.02 -0.10 0.05 -0.12 0.01 -0.06 -0.03 11 6 0.00 0.00 -0.01 0.05 -0.03 0.04 0.04 -0.03 0.04 12 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 -0.07 0.02 0.00 13 6 -0.01 0.01 0.01 0.07 0.01 -0.01 0.07 0.02 0.00 14 6 0.01 0.00 -0.01 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 15 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.03 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.13 0.12 -0.07 0.03 0.12 0.32 -0.11 -0.32 19 1 0.04 -0.13 0.13 0.07 0.03 -0.12 -0.33 -0.11 0.32 20 1 0.00 -0.07 -0.05 0.38 -0.15 -0.39 0.22 -0.14 -0.30 21 1 0.06 0.11 -0.44 -0.27 -0.01 0.07 0.21 0.07 -0.07 22 1 0.02 -0.11 -0.43 0.28 -0.01 -0.10 -0.20 0.07 0.07 23 1 0.04 0.09 -0.09 -0.38 -0.14 0.39 -0.22 -0.14 0.29 31 32 33 A A A Frequencies -- 1119.9799 1148.3763 1164.5709 Red. masses -- 1.3557 1.5190 1.4040 Frc consts -- 1.0019 1.1803 1.1219 IR Inten -- 5.4087 0.3927 18.4406 Raman Activ -- 1.3959 0.9316 18.1085 Depolar (P) -- 0.1769 0.7496 0.3009 Depolar (U) -- 0.3007 0.8569 0.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 2 6 0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 -0.01 3 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 4 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 5 6 -0.02 0.05 -0.02 -0.02 0.02 0.09 0.02 -0.03 0.02 6 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 7 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 8 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 0.02 0.03 0.01 9 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 0.04 0.07 0.03 10 1 0.02 0.03 0.01 0.14 -0.03 0.20 -0.02 -0.05 0.00 11 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 12 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 13 6 0.02 -0.03 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 14 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 15 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.03 19 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 20 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.24 0.54 0.22 21 1 -0.30 0.11 0.30 -0.24 0.01 0.13 0.09 -0.03 -0.19 22 1 -0.30 -0.11 0.29 0.24 0.01 -0.12 0.09 0.03 -0.20 23 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.55 0.22 34 35 36 A A A Frequencies -- 1166.9282 1181.8190 1185.9886 Red. masses -- 2.3959 1.8477 1.6199 Frc consts -- 1.9222 1.5205 1.3424 IR Inten -- 64.4266 1.6008 1.9355 Raman Activ -- 0.9576 9.7787 1.3195 Depolar (P) -- 0.7485 0.3944 0.7499 Depolar (U) -- 0.8561 0.5657 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 0.01 0.02 2 6 0.01 0.03 -0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 3 6 -0.01 0.03 0.01 -0.01 0.00 -0.08 -0.09 -0.01 0.05 4 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 5 6 0.02 -0.01 -0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 6 1 -0.14 -0.04 -0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 7 1 0.07 0.01 0.09 0.09 -0.25 0.04 0.16 0.10 0.21 8 6 -0.02 -0.01 0.05 0.03 0.11 0.03 -0.07 0.00 0.08 9 1 0.14 -0.03 0.04 0.07 0.08 0.02 0.23 -0.11 0.04 10 1 -0.08 0.01 -0.09 0.09 0.25 0.04 -0.16 0.09 -0.21 11 6 -0.10 0.09 -0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 12 6 0.05 -0.05 0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 13 6 -0.05 -0.05 -0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 14 6 0.10 0.09 0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 15 8 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 16 8 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.11 -0.01 0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 19 1 0.11 -0.01 -0.04 0.07 -0.37 -0.15 -0.23 -0.03 0.16 20 1 0.61 0.15 -0.02 -0.09 -0.10 -0.01 -0.19 0.08 0.18 21 1 0.06 0.02 -0.05 -0.43 0.07 -0.11 -0.32 0.08 0.24 22 1 -0.05 0.02 0.05 -0.42 -0.07 -0.11 0.32 0.08 -0.24 23 1 -0.60 0.13 0.02 -0.09 0.10 -0.01 0.20 0.07 -0.18 37 38 39 A A A Frequencies -- 1301.8052 1310.3520 1324.8167 Red. masses -- 1.2275 2.4638 1.4123 Frc consts -- 1.2257 2.4925 1.4605 IR Inten -- 1.7966 236.9486 81.9480 Raman Activ -- 12.0554 49.7565 2.5063 Depolar (P) -- 0.7499 0.2574 0.2481 Depolar (U) -- 0.8571 0.4095 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 2 6 0.03 -0.04 0.06 0.02 -0.02 0.03 -0.01 0.00 0.01 3 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 4 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 5 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 6 1 0.02 -0.04 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 7 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 8 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 9 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 10 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 11 6 0.00 0.00 0.00 0.14 -0.08 0.12 -0.07 0.04 -0.08 12 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 13 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 14 6 0.00 0.00 0.00 0.14 0.08 0.12 -0.07 -0.04 -0.08 15 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 16 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 18 1 -0.06 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.39 -0.20 19 1 0.07 0.36 0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 20 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 21 1 0.29 -0.06 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 22 1 -0.29 -0.05 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 23 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 40 41 42 A A A Frequencies -- 1381.9898 1411.6392 1430.0574 Red. masses -- 1.1093 1.7970 1.0827 Frc consts -- 1.2482 2.1098 1.3045 IR Inten -- 4.0205 18.0022 1.2341 Raman Activ -- 10.0055 39.7487 5.5580 Depolar (P) -- 0.6897 0.2817 0.7499 Depolar (U) -- 0.8164 0.4396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.07 -0.07 -0.01 0.00 -0.01 2 6 0.03 0.01 -0.03 0.08 0.00 0.07 0.02 0.00 -0.02 3 6 0.03 -0.01 -0.03 0.08 0.00 0.07 -0.02 0.00 0.02 4 6 -0.01 -0.01 0.00 -0.04 -0.07 -0.07 0.01 0.00 0.01 5 6 -0.02 0.00 0.04 -0.06 0.09 -0.02 -0.03 0.00 0.04 6 1 0.18 -0.22 0.13 0.26 -0.44 0.19 -0.14 0.45 -0.13 7 1 -0.30 0.43 -0.23 0.13 -0.26 0.09 0.18 -0.45 0.12 8 6 -0.02 0.00 0.04 -0.05 -0.09 -0.02 0.03 0.00 -0.04 9 1 0.18 0.22 0.13 0.26 0.45 0.20 0.13 0.45 0.13 10 1 -0.30 -0.43 -0.23 0.12 0.25 0.09 -0.18 -0.45 -0.13 11 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 12 6 0.02 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.01 13 6 0.02 -0.01 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 14 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.02 0.16 -0.09 -0.05 0.13 -0.10 0.00 -0.03 0.01 19 1 -0.03 -0.16 -0.09 -0.05 -0.13 -0.10 0.00 -0.03 -0.01 20 1 -0.09 -0.04 0.01 0.18 0.10 0.02 0.00 0.06 0.04 21 1 0.01 0.03 0.14 -0.02 0.00 -0.04 -0.03 0.01 -0.01 22 1 0.01 -0.03 0.14 -0.02 0.00 -0.04 0.03 0.01 0.01 23 1 -0.09 0.04 0.01 0.18 -0.10 0.02 0.00 0.06 -0.04 43 44 45 A A A Frequencies -- 1457.0916 1517.3025 1533.1913 Red. masses -- 1.6114 1.3733 1.4124 Frc consts -- 2.0157 1.8628 1.9562 IR Inten -- 0.0002 5.6865 2.7778 Raman Activ -- 0.5670 0.2047 0.5686 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.06 0.01 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.02 0.08 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 0.02 -0.08 4 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.06 -0.01 5 6 0.01 -0.01 0.01 0.07 -0.09 0.05 0.04 -0.01 0.03 6 1 -0.03 0.08 -0.03 -0.21 0.40 -0.15 -0.03 0.07 0.00 7 1 0.02 -0.03 0.01 -0.20 0.41 -0.14 -0.03 0.06 -0.05 8 6 -0.01 -0.01 -0.01 -0.07 -0.09 -0.05 -0.04 -0.01 -0.03 9 1 0.03 0.08 0.03 0.21 0.40 0.15 0.03 0.07 0.00 10 1 -0.02 -0.03 -0.01 0.20 0.40 0.14 0.03 0.06 0.05 11 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.10 0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 6 -0.10 0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 14 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.02 -0.11 0.04 -0.09 0.42 -0.26 19 1 0.01 0.02 0.01 -0.02 -0.11 -0.04 0.09 0.42 0.26 20 1 -0.26 -0.58 -0.24 0.01 0.02 0.01 0.02 0.02 0.00 21 1 -0.02 0.00 0.00 0.09 0.02 0.11 -0.25 0.04 -0.39 22 1 0.02 0.00 0.00 -0.09 0.02 -0.11 0.25 0.03 0.39 23 1 0.26 -0.58 0.24 -0.01 0.02 -0.01 -0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1549.3323 1606.6248 1653.2568 Red. masses -- 2.4020 1.7325 1.1183 Frc consts -- 3.3971 2.6348 1.8009 IR Inten -- 40.9486 5.1332 7.5779 Raman Activ -- 84.7502 2.3796 19.2162 Depolar (P) -- 0.3084 0.7375 0.7500 Depolar (U) -- 0.4714 0.8489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 2 6 -0.06 0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 0.02 3 6 -0.06 -0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 4 6 0.01 0.08 0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 5 6 0.00 0.07 -0.01 -0.01 -0.03 -0.01 0.04 0.04 0.03 6 1 0.08 -0.24 0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 7 1 0.17 -0.31 0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 8 6 0.00 -0.07 -0.01 -0.01 0.03 -0.01 -0.03 0.04 -0.03 9 1 0.08 0.24 0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 10 1 0.17 0.30 0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 11 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.19 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 13 6 0.04 -0.19 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.18 -0.12 -0.10 0.26 -0.24 0.01 -0.09 0.03 19 1 -0.02 -0.17 -0.12 -0.10 -0.25 -0.24 -0.01 -0.10 -0.03 20 1 -0.32 -0.15 -0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 21 1 0.21 0.03 0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 22 1 0.21 -0.04 0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 23 1 -0.32 0.15 -0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4825 1685.2421 1721.7241 Red. masses -- 2.7360 1.2844 2.9334 Frc consts -- 4.4500 2.1491 5.1233 IR Inten -- 12.7726 4.9396 12.9353 Raman Activ -- 16.7334 18.4815 7.8244 Depolar (P) -- 0.5647 0.6607 0.7500 Depolar (U) -- 0.7218 0.7957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 2 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 3 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 4 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 -0.08 -0.11 -0.18 5 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 6 1 0.26 0.24 -0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 7 1 0.03 0.25 0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 8 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 9 1 0.27 -0.24 -0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 10 1 0.03 -0.25 0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 11 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.17 0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 13 6 0.01 -0.17 0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.23 0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 19 1 0.05 0.22 0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 20 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 -0.03 0.00 0.02 21 1 0.00 -0.07 0.07 0.00 0.04 -0.01 0.16 0.09 0.20 22 1 0.00 0.07 0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 23 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 52 53 54 A A A Frequencies -- 1980.4463 2064.9777 3203.8568 Red. masses -- 12.7513 12.3301 1.0681 Frc consts -- 29.4667 30.9775 6.4596 IR Inten -- 655.9760 253.4959 14.9369 Raman Activ -- 21.6968 81.6064 53.2461 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.19 7 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 10 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 11 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 12 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 13 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 14 6 -0.24 0.51 -0.15 0.21 -0.54 0.12 0.00 0.00 0.00 15 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 17 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 18 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 21 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 22 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 23 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3222.9960 3245.6112 3267.9827 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5136 6.7909 6.9133 IR Inten -- 28.1919 8.5123 27.0064 Raman Activ -- 207.2020 32.5741 78.9496 Depolar (P) -- 0.1381 0.7500 0.7167 Depolar (U) -- 0.2426 0.8571 0.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 6 1 -0.03 0.09 0.26 -0.03 0.24 0.64 -0.03 0.23 0.60 7 1 0.55 0.19 -0.27 -0.17 -0.06 0.06 -0.23 -0.09 0.10 8 6 -0.04 0.02 0.00 -0.01 -0.01 0.06 0.02 0.01 -0.06 9 1 -0.03 -0.09 0.26 0.03 0.24 -0.63 -0.03 -0.23 0.61 10 1 0.56 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 21 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 3351.6392 3355.8770 3369.9682 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6008 0.6176 5.4206 Raman Activ -- 18.0715 98.1317 28.4592 Depolar (P) -- 0.7499 0.5646 0.7500 Depolar (U) -- 0.8571 0.7217 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 2 6 0.01 0.05 0.00 -0.01 -0.06 0.00 0.00 -0.04 0.01 3 6 -0.01 0.05 0.00 -0.01 0.05 0.01 0.00 -0.04 -0.01 4 6 0.02 -0.02 0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 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 -0.01 -0.03 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 10 1 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.21 0.31 -0.14 -0.14 -0.20 0.28 0.27 0.40 19 1 -0.22 0.22 -0.31 -0.14 0.14 -0.19 -0.28 0.27 -0.40 20 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 1 -0.08 -0.54 0.04 0.10 0.64 -0.05 0.07 0.43 -0.04 22 1 0.08 -0.55 -0.04 0.10 -0.64 -0.05 -0.06 0.43 0.04 23 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3384.8251 3454.8364 3473.2174 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2223 0.5645 2.0932 Raman Activ -- 150.1935 42.9981 76.3867 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2723 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 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 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 0.00 0.00 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 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.04 0.02 -0.04 0.04 13 6 0.00 0.00 0.00 0.03 0.04 0.04 0.02 0.04 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.28 -0.42 0.49 -0.28 0.42 -0.49 21 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 22 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 -0.27 -0.42 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.382182016.603772683.44357 X 0.99983 -0.00009 0.01856 Y 0.00009 1.00000 0.00003 Z -0.01856 -0.00003 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23665 0.89494 0.67255 1 imaginary frequencies ignored. Zero-point vibrational energy 513187.0 (Joules/Mol) 122.65464 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.53 204.20 219.53 275.88 288.62 (Kelvin) 375.05 378.34 583.03 630.75 707.83 855.07 889.81 915.30 934.52 985.00 1150.58 1174.07 1197.07 1215.05 1240.41 1276.00 1340.72 1370.96 1382.62 1384.00 1458.74 1543.08 1544.57 1590.56 1611.40 1652.26 1675.56 1678.95 1700.37 1706.37 1873.01 1885.30 1906.11 1988.37 2031.03 2057.53 2096.43 2183.06 2205.92 2229.14 2311.57 2378.66 2390.50 2424.68 2477.17 2849.42 2971.04 4609.63 4637.17 4669.70 4701.89 4822.26 4828.35 4848.63 4870.00 4970.73 4997.18 Zero-point correction= 0.195463 (Hartree/Particle) Thermal correction to Energy= 0.204889 Thermal correction to Enthalpy= 0.205833 Thermal correction to Gibbs Free Energy= 0.160234 Sum of electronic and zero-point Energies= -605.414905 Sum of electronic and thermal Energies= -605.405479 Sum of electronic and thermal Enthalpies= -605.404535 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.967 95.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.792 31.005 24.086 Vibration 1 0.597 1.971 4.299 Vibration 2 0.615 1.911 2.778 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.268 0.679 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198365D-73 -73.702535 -169.706359 Total V=0 0.159895D+17 16.203836 37.310711 Vib (Bot) 0.211136D-87 -87.675439 -201.880158 Vib (Bot) 1 0.317459D+01 0.501687 1.155177 Vib (Bot) 2 0.143193D+01 0.155920 0.359020 Vib (Bot) 3 0.132795D+01 0.123180 0.283633 Vib (Bot) 4 0.104313D+01 0.018338 0.042225 Vib (Bot) 5 0.993757D+00 -0.002720 -0.006263 Vib (Bot) 6 0.744863D+00 -0.127924 -0.294555 Vib (Bot) 7 0.737554D+00 -0.132206 -0.304417 Vib (Bot) 8 0.438151D+00 -0.358377 -0.825193 Vib (Bot) 9 0.394829D+00 -0.403591 -0.929304 Vib (Bot) 10 0.336448D+00 -0.473083 -1.089313 Vib (Bot) 11 0.252724D+00 -0.597353 -1.375455 Vib (Bot) 12 0.236850D+00 -0.625527 -1.440329 Vib (V=0) 0.170189D+03 2.230933 5.136912 Vib (V=0) 1 0.371372D+01 0.569809 1.312034 Vib (V=0) 2 0.201671D+01 0.304643 0.701467 Vib (V=0) 3 0.191896D+01 0.283065 0.651782 Vib (V=0) 4 0.165677D+01 0.219263 0.504871 Vib (V=0) 5 0.161245D+01 0.207487 0.477757 Vib (V=0) 6 0.139712D+01 0.145233 0.334412 Vib (V=0) 7 0.139106D+01 0.143345 0.330065 Vib (V=0) 8 0.116481D+01 0.066256 0.152560 Vib (V=0) 9 0.113709D+01 0.055797 0.128476 Vib (V=0) 10 0.110266D+01 0.042441 0.097724 Vib (V=0) 11 0.106024D+01 0.025404 0.058496 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100598D+07 6.002587 13.821468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002878 -0.000015331 -0.000022285 2 6 0.000012649 0.000000657 0.000008612 3 6 -0.000042660 -0.000017784 -0.000013097 4 6 0.000013351 -0.000010926 -0.000015863 5 6 0.000040269 0.000025663 0.000019313 6 1 -0.000011833 -0.000016470 0.000010678 7 1 -0.000001385 0.000006660 -0.000014214 8 6 -0.000004523 -0.000005097 -0.000002799 9 1 0.000009475 0.000005446 0.000001743 10 1 -0.000008960 0.000004998 0.000005740 11 6 0.000110114 -0.000000251 0.000110283 12 6 -0.000055608 0.000015783 -0.000011432 13 6 -0.000159419 0.000025767 -0.000004310 14 6 0.000100439 -0.000063296 -0.000004706 15 8 0.000029436 -0.000028151 -0.000178455 16 8 -0.000029062 -0.000056903 -0.000022846 17 8 -0.000013466 0.000142733 0.000012239 18 1 -0.000001068 -0.000006703 -0.000007241 19 1 0.000015272 0.000019686 -0.000006238 20 1 -0.000043273 -0.000087956 0.000063836 21 1 0.000009762 0.000000652 -0.000006609 22 1 0.000003122 0.000001804 0.000033970 23 1 0.000024491 0.000059020 0.000043679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178455 RMS 0.000047564 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 --- -0.16585 0.00077 0.00365 0.00603 0.00676 Eigenvalues --- 0.01263 0.01275 0.01756 0.02100 0.02865 Eigenvalues --- 0.03176 0.03409 0.04368 0.05241 0.05252 Eigenvalues --- 0.05404 0.05629 0.06173 0.06358 0.06574 Eigenvalues --- 0.07047 0.07339 0.07586 0.08961 0.10324 Eigenvalues --- 0.11717 0.12881 0.13845 0.15567 0.15664 Eigenvalues --- 0.18579 0.18813 0.19660 0.21604 0.22404 Eigenvalues --- 0.27194 0.28425 0.28524 0.30582 0.31901 Eigenvalues --- 0.34799 0.35226 0.41539 0.41630 0.53339 Eigenvalues --- 0.57973 0.62843 0.67294 0.69596 0.79103 Eigenvalues --- 0.83465 0.85264 0.85353 0.88769 0.98208 Eigenvalues --- 1.07131 1.12981 1.18374 1.20341 1.39884 Eigenvalues --- 1.42977 1.99006 2.13824 Eigenvalue 1 is -1.66D-01 should be greater than 0.000000 Eigenvector: X13 X12 Z12 Z13 Z2 1 0.35416 0.35334 0.34165 0.34143 -0.31716 Z3 X3 X2 Y13 Y12 1 -0.31691 -0.29637 -0.29540 0.13740 -0.13696 Angle between quadratic step and forces= 79.59 degrees. Linear search not attempted -- first point. TrRot= -0.000031 0.000414 -0.000094 -1.499724 -0.000219 1.499571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.54323 0.00000 0.00000 0.00104 0.00077 1.54399 Y1 -1.31369 -0.00002 0.00000 -0.00280 -0.00203 -1.31572 Z1 2.71193 -0.00002 0.00000 -0.00100 -0.00078 2.71114 X2 2.36761 0.00001 0.00000 0.00161 0.00117 2.36878 Y2 -2.56950 0.00000 0.00000 -0.00065 -0.00046 -2.56996 Z2 0.60177 0.00001 0.00000 -0.00197 -0.00147 0.60030 X3 2.37180 -0.00004 0.00000 -0.00151 -0.00115 2.37064 Y3 2.57148 -0.00002 0.00000 -0.00069 -0.00050 2.57098 Z3 0.59227 -0.00001 0.00000 0.00191 0.00129 0.59356 X4 1.54557 0.00001 0.00000 -0.00076 -0.00063 1.54495 Y4 1.32482 -0.00001 0.00000 -0.00272 -0.00195 1.32287 Z4 2.70723 -0.00002 0.00000 0.00082 0.00046 2.70768 X5 4.49411 0.00004 0.00000 -0.00042 -0.00022 4.49389 Y5 1.47027 0.00003 0.00000 0.00203 0.00155 1.47182 Z5 -0.99167 0.00002 0.00000 0.00153 0.00118 -0.99048 X6 4.42416 -0.00001 0.00000 -0.00019 0.00017 4.42433 Y6 2.20159 -0.00002 0.00000 0.00371 0.00282 2.20441 Z6 -2.89921 0.00001 0.00000 0.00221 0.00171 -2.89750 X7 6.25253 0.00000 0.00000 -0.00100 -0.00070 6.25183 Y7 2.13067 0.00001 0.00000 0.00203 0.00146 2.13212 Z7 -0.16964 -0.00001 0.00000 0.00269 0.00223 -0.16741 X8 4.49253 0.00000 0.00000 0.00054 0.00030 4.49283 Y8 -1.47801 -0.00001 0.00000 0.00201 0.00152 -1.47649 Z8 -0.98532 0.00000 0.00000 -0.00160 -0.00130 -0.98662 X9 4.42268 0.00001 0.00000 0.00037 0.00004 4.42273 Y9 -2.21720 0.00001 0.00000 0.00406 0.00317 -2.21403 Z9 -2.88977 0.00000 0.00000 -0.00240 -0.00194 -2.89171 X10 6.24971 -0.00001 0.00000 0.00093 0.00057 6.25029 Y10 -2.13709 0.00000 0.00000 0.00176 0.00118 -2.13591 Z10 -0.15960 0.00001 0.00000 -0.00269 -0.00221 -0.16182 X11 -2.75071 0.00011 0.00000 -0.00086 -0.00122 -2.75193 Y11 -2.16791 0.00000 0.00000 0.00085 0.00159 -2.16633 Z11 -0.41948 0.00011 0.00000 0.00272 0.00306 -0.41642 X12 -0.65226 -0.00006 0.00000 -0.00086 -0.00105 -0.65331 Y12 -1.29467 0.00002 0.00000 -0.00179 -0.00173 -1.29640 Z12 -2.05166 -0.00001 0.00000 0.00128 0.00146 -2.05020 X13 -0.65262 -0.00016 0.00000 0.00005 0.00024 -0.65237 Y13 1.29441 0.00003 0.00000 -0.00181 -0.00175 1.29266 Z13 -2.05189 0.00000 0.00000 -0.00131 -0.00170 -2.05359 X14 -2.75141 0.00010 0.00000 0.00075 0.00105 -2.75036 Y14 2.16659 -0.00006 0.00000 0.00105 0.00180 2.16839 Z14 -0.41881 0.00000 0.00000 -0.00268 -0.00329 -0.42210 X15 -3.78278 0.00003 0.00000 -0.00172 -0.00176 -3.78455 Y15 -0.00084 -0.00003 0.00000 0.00253 0.00367 0.00283 Z15 0.66703 -0.00018 0.00000 -0.00206 -0.00221 0.66482 X16 -3.53154 -0.00003 0.00000 -0.00091 -0.00159 -3.53314 Y16 -4.23339 -0.00006 0.00000 0.00142 0.00238 -4.23101 Z16 0.02276 -0.00002 0.00000 0.00558 0.00635 0.02911 X17 -3.53330 -0.00001 0.00000 0.00262 0.00323 -3.53007 Y17 4.23159 0.00014 0.00000 0.00225 0.00321 4.23480 Z17 0.02332 0.00001 0.00000 -0.00423 -0.00530 0.01802 X18 0.51335 0.00000 0.00000 0.00205 0.00160 0.51495 Y18 -2.30772 -0.00001 0.00000 -0.00468 -0.00344 -2.31116 Z18 4.14598 -0.00001 0.00000 -0.00158 -0.00116 4.14482 X19 0.51745 0.00002 0.00000 -0.00108 -0.00082 0.51663 Y19 2.32575 0.00002 0.00000 -0.00418 -0.00294 2.32281 Z19 4.13774 -0.00001 0.00000 0.00160 0.00100 4.13875 X20 0.11312 -0.00004 0.00000 -0.00244 -0.00280 0.11031 Y20 -2.50277 -0.00009 0.00000 -0.00514 -0.00550 -2.50826 Z20 -3.46788 0.00006 0.00000 0.00329 0.00375 -3.46414 X21 2.06160 0.00001 0.00000 0.00331 0.00257 2.06417 Y21 -4.57081 0.00000 0.00000 -0.00080 -0.00060 -4.57141 Z21 0.45885 -0.00001 0.00000 -0.00337 -0.00243 0.45642 X22 2.07010 0.00000 0.00000 -0.00328 -0.00262 2.06748 Y22 4.57291 0.00000 0.00000 -0.00084 -0.00065 4.57226 Z22 0.44197 0.00003 0.00000 0.00354 0.00248 0.44445 X23 0.10927 0.00002 0.00000 0.00245 0.00285 0.11212 Y23 2.50306 0.00006 0.00000 -0.00243 -0.00279 2.50026 Z23 -3.46953 0.00004 0.00000 -0.00053 -0.00117 -3.47070 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006353 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-7.069004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\01-Nov-2012\0 \\# freq hf/3-21g geom=connectivity\\Frequency endo conformer_ss2310_3 \\0,1\C,0.81664,-0.695175,1.435089\C,1.252884,-1.359719,0.318441\C,1.2 55101,1.36077,0.313416\C,0.817883,0.701064,1.432603\C,2.37818,0.778035 ,-0.524768\H,2.341165,1.165032,-1.534195\H,3.308697,1.127501,-0.089772 \C,2.377345,-0.782131,-0.521409\H,2.340384,-1.173291,-1.529198\H,3.307 205,-1.1309,-0.084459\C,-1.455614,-1.147211,-0.221977\C,-0.345159,-0.6 85109,-1.085692\C,-0.34535,0.68497,-1.085812\C,-1.455986,1.146511,-0.2 21624\O,-2.001762,-0.000444,0.352976\O,-1.868813,-2.240215,0.012044\O, -1.869744,2.239261,0.012341\H,0.271652,-1.221191,2.193956\H,0.273825,1 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 18:05:17 2012.