Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11168. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\631G exo product frq 2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10753 1.48223 -0.1916 C -0.16097 0.77878 -0.62806 C -0.16092 -0.77879 -0.62806 C 1.10762 -1.48217 -0.1916 C 2.23603 -0.66558 0.34852 C 2.23599 0.66571 0.34852 H -0.4119 1.15279 -1.65001 H -0.41184 -1.15281 -1.65001 H 3.07147 -1.25595 0.74047 H 3.0714 1.25613 0.74047 O 1.21157 -2.68714 -0.27347 O 1.21142 2.6872 -0.27347 C -1.17851 -0.00003 1.42664 C -1.3339 -1.1345 0.36358 C -2.61514 -0.67307 -0.33744 C -2.61518 0.67292 -0.33744 C -1.33396 1.13442 0.36357 H -1.97072 -0.00005 2.18582 H -0.21839 0. 1.95328 H -1.32179 -2.16741 0.72468 H -3.32833 -1.36397 -0.73922 H -3.32841 1.36378 -0.73923 H -1.32191 2.16734 0.72467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107532 1.482233 -0.191604 2 6 0 -0.160966 0.778775 -0.628064 3 6 0 -0.160923 -0.778785 -0.628062 4 6 0 1.107615 -1.482172 -0.191601 5 6 0 2.236028 -0.665582 0.348516 6 6 0 2.235991 0.665707 0.348515 7 1 0 -0.411901 1.152785 -1.650011 8 1 0 -0.411837 -1.152813 -1.650008 9 1 0 3.071471 -1.255954 0.740472 10 1 0 3.071401 1.256127 0.740469 11 8 0 1.211571 -2.687135 -0.273467 12 8 0 1.211420 2.687202 -0.273471 13 6 0 -1.178509 -0.000031 1.426640 14 6 0 -1.333895 -1.134497 0.363577 15 6 0 -2.615140 -0.673070 -0.337437 16 6 0 -2.615178 0.672922 -0.337439 17 6 0 -1.333959 1.134423 0.363573 18 1 0 -1.970723 -0.000052 2.185816 19 1 0 -0.218388 -0.000003 1.953275 20 1 0 -1.321789 -2.167413 0.724677 21 1 0 -3.328331 -1.363969 -0.739220 22 1 0 -3.328407 1.363781 -0.739225 23 1 0 -1.321910 2.167341 0.724671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514740 0.000000 3 C 2.629007 1.557560 0.000000 4 C 2.964405 2.629007 1.514741 0.000000 5 C 2.485627 2.964027 2.590732 1.493942 0.000000 6 C 1.493942 2.590732 2.964027 2.485627 1.331289 7 H 2.131704 1.116793 2.199621 3.373261 3.783133 8 H 3.373261 2.199622 1.116794 2.131704 3.353011 9 H 3.496211 4.057297 3.542449 2.185558 1.095506 10 H 2.185558 3.542449 4.057297 3.496211 2.131769 11 O 4.171469 3.744613 2.377241 1.212207 2.350117 12 O 1.212207 2.377241 3.744613 4.171469 3.560597 13 C 3.168881 2.421516 2.421516 3.168881 3.642029 14 C 3.621611 2.453513 1.576624 2.527859 3.600619 15 C 4.304054 2.866232 2.473625 3.812456 4.899430 16 C 3.812456 2.473626 2.866231 4.304055 5.079008 17 C 2.527859 1.576624 2.453511 3.621612 3.998131 18 H 4.162325 3.435071 3.435071 4.162326 4.638465 19 H 2.924995 2.696869 2.696869 2.924996 3.007059 20 H 4.478961 3.443464 2.259602 2.685354 3.880084 21 H 5.298833 3.825691 3.222929 4.471183 5.712531 22 H 4.471183 3.222929 3.825690 5.298833 6.021996 23 H 2.685353 2.259601 3.443463 4.478961 4.563537 6 7 8 9 10 6 C 0.000000 7 H 3.353011 0.000000 8 H 3.783134 2.305598 0.000000 9 H 2.131769 4.863159 4.225928 0.000000 10 H 1.095506 4.225928 4.863159 2.512081 0.000000 11 O 3.560596 4.390390 2.623826 2.556478 4.476198 12 O 2.350118 2.623827 4.390391 4.476198 2.556478 13 C 3.642028 3.373789 3.373789 4.484473 4.484473 14 C 3.998130 3.183751 2.214735 4.423127 5.026307 15 C 5.079008 3.148152 2.609126 5.817146 6.100855 16 C 4.899431 2.609127 3.148151 6.100855 5.817147 17 C 3.600620 2.214734 3.183750 5.026308 4.423128 18 H 4.638464 4.297968 4.297968 5.393517 5.393517 19 H 3.007058 3.788144 3.788145 3.724443 3.724443 20 H 4.563536 4.182195 2.737984 4.486841 5.569649 21 H 6.021996 3.958428 3.062688 6.569522 7.071842 22 H 5.712531 3.062688 3.958428 7.071842 6.569523 23 H 3.880085 2.737984 4.182195 5.569649 4.486841 11 12 13 14 15 11 O 0.000000 12 O 5.374337 0.000000 13 C 3.977860 3.977859 0.000000 14 C 3.048919 4.635714 1.562453 0.000000 15 C 4.324843 5.092944 2.372521 1.531641 0.000000 16 C 5.092944 4.324843 2.372522 2.323763 1.345992 17 C 4.635714 3.048918 1.562454 2.268920 2.323762 18 H 4.836888 4.836885 1.097247 2.238989 2.689802 19 H 3.771451 3.771448 1.095069 2.249127 3.383017 20 H 2.772060 5.566034 2.282723 1.094283 2.243636 21 H 4.751674 6.102315 3.342605 2.290544 1.071173 22 H 6.102315 4.751673 3.342606 3.381663 2.195210 23 H 5.566035 2.772058 2.282723 3.321546 3.296734 16 17 18 19 20 16 C 0.000000 17 C 1.531641 0.000000 18 H 2.689801 2.238989 0.000000 19 H 3.383017 2.249127 1.767697 0.000000 20 H 3.296733 3.321546 2.693232 2.724814 0.000000 21 H 2.195208 3.381662 3.501315 4.333783 2.610503 22 H 1.071174 2.290544 3.501316 4.333784 4.317274 23 H 2.243637 1.094284 2.693231 2.724813 4.334754 21 22 23 21 H 0.000000 22 H 2.727750 0.000000 23 H 4.317274 2.610504 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139242 1.482203 -0.212359 2 6 0 -0.132464 0.778780 -0.639441 3 6 0 -0.132464 -0.778780 -0.639440 4 6 0 1.139243 -1.482202 -0.212358 5 6 0 2.271636 -0.665644 0.319412 6 6 0 2.271635 0.665645 0.319412 7 1 0 -0.390928 1.152798 -1.659507 8 1 0 -0.390928 -1.152800 -1.659506 9 1 0 3.109934 -1.256039 0.705188 10 1 0 3.109933 1.256042 0.705187 11 8 0 1.242558 -2.687168 -0.294991 12 8 0 1.242555 2.687169 -0.294990 13 6 0 -1.134829 0.000000 1.422720 14 6 0 -1.298092 -1.134460 0.360833 15 6 0 -2.584465 -0.672997 -0.330701 16 6 0 -2.584466 0.672995 -0.330701 17 6 0 -1.298093 1.134460 0.360831 18 1 0 -1.921415 0.000001 2.187726 19 1 0 -0.170845 0.000001 1.942251 20 1 0 -1.283348 -2.167377 0.721833 21 1 0 -3.300623 -1.363876 -0.727207 22 1 0 -3.300624 1.363874 -0.727210 23 1 0 -1.283349 2.167377 0.721831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1667779 0.9480259 0.6020460 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 782.5057285776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.572981733 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.93D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 3.77D+01 9.01D-01. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 9.80D-01 1.54D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.11D-03 9.81D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.01D-06 3.82D-04. 59 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 5.08D-09 1.25D-05. 9 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 4.72D-12 3.42D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 4.05D-15 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 105.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14901 -19.14901 -10.28598 -10.28597 -10.22543 Alpha occ. eigenvalues -- -10.22454 -10.21139 -10.21121 -10.21004 -10.21002 Alpha occ. eigenvalues -- -10.19650 -10.19361 -10.19281 -1.05391 -1.05226 Alpha occ. eigenvalues -- -0.89509 -0.83051 -0.76406 -0.74314 -0.71111 Alpha occ. eigenvalues -- -0.67933 -0.62140 -0.60258 -0.56052 -0.53579 Alpha occ. eigenvalues -- -0.53162 -0.49917 -0.49445 -0.47876 -0.47503 Alpha occ. eigenvalues -- -0.43174 -0.42979 -0.41677 -0.41280 -0.40229 Alpha occ. eigenvalues -- -0.40055 -0.36947 -0.35999 -0.35748 -0.35078 Alpha occ. eigenvalues -- -0.33597 -0.32697 -0.29909 -0.26567 -0.25060 Alpha occ. eigenvalues -- -0.24812 Alpha virt. eigenvalues -- -0.09219 -0.01416 0.00463 0.07915 0.09219 Alpha virt. eigenvalues -- 0.10468 0.10761 0.14271 0.15290 0.15657 Alpha virt. eigenvalues -- 0.15893 0.16129 0.16603 0.17276 0.17491 Alpha virt. eigenvalues -- 0.18259 0.18559 0.19586 0.23142 0.23830 Alpha virt. eigenvalues -- 0.26336 0.29243 0.30421 0.30740 0.34128 Alpha virt. eigenvalues -- 0.34654 0.37982 0.43740 0.47833 0.48249 Alpha virt. eigenvalues -- 0.49692 0.50289 0.52332 0.55042 0.56955 Alpha virt. eigenvalues -- 0.57572 0.57900 0.58025 0.60254 0.61401 Alpha virt. eigenvalues -- 0.61702 0.61875 0.64322 0.65728 0.65983 Alpha virt. eigenvalues -- 0.67184 0.67384 0.67830 0.70098 0.74817 Alpha virt. eigenvalues -- 0.75942 0.76828 0.78416 0.80531 0.81512 Alpha virt. eigenvalues -- 0.82356 0.82422 0.83827 0.84534 0.86164 Alpha virt. eigenvalues -- 0.86491 0.86732 0.87160 0.91072 0.92269 Alpha virt. eigenvalues -- 0.92530 0.93591 0.94475 0.98205 1.00267 Alpha virt. eigenvalues -- 1.01339 1.02298 1.03303 1.04344 1.06156 Alpha virt. eigenvalues -- 1.08666 1.10261 1.11415 1.12949 1.20952 Alpha virt. eigenvalues -- 1.24548 1.25121 1.27249 1.31226 1.36027 Alpha virt. eigenvalues -- 1.40300 1.42472 1.43665 1.45187 1.48692 Alpha virt. eigenvalues -- 1.50569 1.53859 1.59394 1.60959 1.63025 Alpha virt. eigenvalues -- 1.66368 1.67368 1.69968 1.74018 1.76075 Alpha virt. eigenvalues -- 1.76324 1.78436 1.79970 1.80973 1.82883 Alpha virt. eigenvalues -- 1.83270 1.85303 1.86761 1.88132 1.91433 Alpha virt. eigenvalues -- 1.92725 1.92987 1.96718 1.97763 1.99885 Alpha virt. eigenvalues -- 2.02941 2.04459 2.05751 2.06669 2.08365 Alpha virt. eigenvalues -- 2.09843 2.11349 2.15336 2.16730 2.17716 Alpha virt. eigenvalues -- 2.23429 2.27459 2.27885 2.30966 2.33080 Alpha virt. eigenvalues -- 2.35435 2.40364 2.44348 2.45355 2.45467 Alpha virt. eigenvalues -- 2.50096 2.51368 2.54063 2.56307 2.59655 Alpha virt. eigenvalues -- 2.61811 2.63061 2.64327 2.69069 2.70538 Alpha virt. eigenvalues -- 2.72411 2.74267 2.74799 2.84765 2.90465 Alpha virt. eigenvalues -- 2.95132 2.95529 2.97331 3.00701 3.16763 Alpha virt. eigenvalues -- 3.18641 4.02217 4.03113 4.06270 4.21401 Alpha virt. eigenvalues -- 4.25965 4.28846 4.36177 4.36762 4.50227 Alpha virt. eigenvalues -- 4.55140 4.67866 4.75268 4.95094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454347 0.312735 -0.013575 -0.010122 -0.025128 0.382972 2 C 0.312735 5.423324 0.217645 -0.013575 0.005673 -0.107806 3 C -0.013575 0.217645 5.423325 0.312735 -0.107806 0.005673 4 C -0.010122 -0.013575 0.312735 4.454347 0.382972 -0.025128 5 C -0.025128 0.005673 -0.107806 0.382972 5.218374 0.434984 6 C 0.382972 -0.107806 0.005673 -0.025128 0.434984 5.218374 7 H -0.027291 0.348057 -0.027956 0.001692 -0.000364 0.004538 8 H 0.001692 -0.027956 0.348057 -0.027291 0.004538 -0.000364 9 H 0.003715 -0.000715 0.006747 -0.032202 0.338530 -0.033871 10 H -0.032202 0.006747 -0.000715 0.003715 -0.033871 0.338530 11 O -0.000007 0.004018 -0.077170 0.518107 -0.064210 0.005836 12 O 0.518106 -0.077170 0.004018 -0.000007 0.005836 -0.064210 13 C -0.005453 -0.071392 -0.071392 -0.005453 -0.000147 -0.000147 14 C 0.000089 -0.053170 0.336401 -0.022153 0.000926 -0.000751 15 C 0.000821 -0.027076 -0.036047 0.003513 -0.000149 -0.000055 16 C 0.003513 -0.036047 -0.027076 0.000821 -0.000055 -0.000149 17 C -0.022152 0.336401 -0.053170 0.000089 -0.000751 0.000926 18 H -0.000059 0.005846 0.005846 -0.000059 0.000036 0.000036 19 H 0.001086 -0.002064 -0.002064 0.001086 0.002994 0.002994 20 H 0.000074 0.005487 -0.044434 -0.001548 0.000671 -0.000132 21 H 0.000011 -0.000082 0.001060 -0.000168 0.000002 0.000000 22 H -0.000168 0.001060 -0.000082 0.000011 0.000000 0.000002 23 H -0.001548 -0.044434 0.005487 0.000074 -0.000132 0.000671 7 8 9 10 11 12 1 C -0.027291 0.001692 0.003715 -0.032202 -0.000007 0.518106 2 C 0.348057 -0.027956 -0.000715 0.006747 0.004018 -0.077170 3 C -0.027956 0.348057 0.006747 -0.000715 -0.077170 0.004018 4 C 0.001692 -0.027291 -0.032202 0.003715 0.518107 -0.000007 5 C -0.000364 0.004538 0.338530 -0.033871 -0.064210 0.005836 6 C 0.004538 -0.000364 -0.033871 0.338530 0.005836 -0.064210 7 H 0.562969 -0.006928 0.000017 -0.000160 -0.000050 -0.000662 8 H -0.006928 0.562969 -0.000160 0.000017 -0.000662 -0.000050 9 H 0.000017 -0.000160 0.556959 -0.007219 0.002545 -0.000068 10 H -0.000160 0.000017 -0.007219 0.556959 -0.000068 0.002545 11 O -0.000050 -0.000662 0.002545 -0.000068 8.070560 0.000000 12 O -0.000662 -0.000050 -0.000068 0.002545 0.000000 8.070561 13 C 0.006146 0.006146 -0.000011 -0.000011 -0.000042 -0.000042 14 C 0.002104 -0.028121 -0.000126 0.000014 -0.003325 -0.000044 15 C -0.000075 -0.005622 0.000002 0.000001 0.000103 -0.000019 16 C -0.005622 -0.000075 0.000001 0.000002 -0.000019 0.000103 17 C -0.028121 0.002104 0.000014 -0.000126 -0.000044 -0.003325 18 H -0.000139 -0.000139 -0.000001 -0.000001 -0.000006 -0.000006 19 H 0.000031 0.000031 0.000014 0.000014 -0.000054 -0.000054 20 H -0.000145 0.001154 -0.000013 0.000001 0.006828 0.000001 21 H -0.000061 0.001675 0.000000 0.000000 0.000007 0.000000 22 H 0.001675 -0.000061 0.000000 0.000000 0.000000 0.000007 23 H 0.001154 -0.000145 0.000001 -0.000013 0.000001 0.006828 13 14 15 16 17 18 1 C -0.005453 0.000089 0.000821 0.003513 -0.022152 -0.000059 2 C -0.071392 -0.053170 -0.027076 -0.036047 0.336401 0.005846 3 C -0.071392 0.336401 -0.036047 -0.027076 -0.053170 0.005846 4 C -0.005453 -0.022153 0.003513 0.000821 0.000089 -0.000059 5 C -0.000147 0.000926 -0.000149 -0.000055 -0.000751 0.000036 6 C -0.000147 -0.000751 -0.000055 -0.000149 0.000926 0.000036 7 H 0.006146 0.002104 -0.000075 -0.005622 -0.028121 -0.000139 8 H 0.006146 -0.028121 -0.005622 -0.000075 0.002104 -0.000139 9 H -0.000011 -0.000126 0.000002 0.000001 0.000014 -0.000001 10 H -0.000011 0.000014 0.000001 0.000002 -0.000126 -0.000001 11 O -0.000042 -0.003325 0.000103 -0.000019 -0.000044 -0.000006 12 O -0.000042 -0.000044 -0.000019 0.000103 -0.003325 -0.000006 13 C 5.171724 0.354885 -0.066745 -0.066745 0.354884 0.365700 14 C 0.354885 5.027372 0.379233 -0.060152 -0.047523 -0.027947 15 C -0.066745 0.379233 4.952811 0.661549 -0.060153 0.000112 16 C -0.066745 -0.060152 0.661549 4.952811 0.379233 0.000112 17 C 0.354884 -0.047523 -0.060153 0.379233 5.027372 -0.027947 18 H 0.365700 -0.027947 0.000112 0.000112 -0.027947 0.558489 19 H 0.358728 -0.036810 0.006008 0.006008 -0.036810 -0.032071 20 H -0.030473 0.367167 -0.031885 0.005897 0.005105 -0.001275 21 H 0.004830 -0.046892 0.368549 -0.045258 0.006109 0.000047 22 H 0.004830 0.006109 -0.045258 0.368549 -0.046893 0.000047 23 H -0.030473 0.005105 0.005897 -0.031885 0.367167 -0.001275 19 20 21 22 23 1 C 0.001086 0.000074 0.000011 -0.000168 -0.001548 2 C -0.002064 0.005487 -0.000082 0.001060 -0.044434 3 C -0.002064 -0.044434 0.001060 -0.000082 0.005487 4 C 0.001086 -0.001548 -0.000168 0.000011 0.000074 5 C 0.002994 0.000671 0.000002 0.000000 -0.000132 6 C 0.002994 -0.000132 0.000000 0.000002 0.000671 7 H 0.000031 -0.000145 -0.000061 0.001675 0.001154 8 H 0.000031 0.001154 0.001675 -0.000061 -0.000145 9 H 0.000014 -0.000013 0.000000 0.000000 0.000001 10 H 0.000014 0.000001 0.000000 0.000000 -0.000013 11 O -0.000054 0.006828 0.000007 0.000000 0.000001 12 O -0.000054 0.000001 0.000000 0.000007 0.006828 13 C 0.358728 -0.030473 0.004830 0.004830 -0.030473 14 C -0.036810 0.367167 -0.046892 0.006109 0.005105 15 C 0.006008 -0.031885 0.368549 -0.045258 0.005897 16 C 0.006008 0.005897 -0.045258 0.368549 -0.031885 17 C -0.036810 0.005105 0.006109 -0.046893 0.367167 18 H -0.032071 -0.001275 0.000047 0.000047 -0.001275 19 H 0.597499 -0.001002 -0.000109 -0.000109 -0.001002 20 H -0.001002 0.570608 -0.002451 -0.000114 -0.000139 21 H -0.000109 -0.002451 0.577708 -0.003865 -0.000114 22 H -0.000109 -0.000114 -0.003865 0.577708 -0.002451 23 H -0.001002 -0.000139 -0.000114 -0.002451 0.570608 Mulliken charges: 1 1 C 0.458546 2 C -0.205506 3 C -0.205506 4 C 0.458546 5 C -0.162922 6 C -0.162922 7 H 0.169191 8 H 0.169191 9 H 0.165843 10 H 0.165843 11 O -0.462346 12 O -0.462346 13 C -0.279349 14 C -0.152390 15 C -0.105517 16 C -0.105517 17 C -0.152390 18 H 0.154656 19 H 0.135658 20 H 0.150617 21 H 0.139002 22 H 0.139002 23 H 0.150617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.458546 2 C -0.036315 3 C -0.036316 4 C 0.458546 5 C 0.002920 6 C 0.002920 11 O -0.462346 12 O -0.462346 13 C 0.010965 14 C -0.001773 15 C 0.033485 16 C 0.033486 17 C -0.001773 APT charges: 1 1 C 0.796927 2 C -0.120395 3 C -0.120394 4 C 0.796927 5 C -0.107675 6 C -0.107675 7 H -0.021565 8 H -0.021566 9 H 0.023881 10 H 0.023881 11 O -0.670646 12 O -0.670646 13 C 0.051696 14 C 0.124919 15 C -0.046794 16 C -0.046794 17 C 0.124920 18 H -0.023299 19 H -0.024113 20 H -0.014957 21 H 0.034163 22 H 0.034162 23 H -0.014957 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.796927 2 C -0.141960 3 C -0.141960 4 C 0.796927 5 C -0.083794 6 C -0.083794 11 O -0.670646 12 O -0.670646 13 C 0.004284 14 C 0.109962 15 C -0.012632 16 C -0.012632 17 C 0.109962 Electronic spatial extent (au): = 1933.9362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9894 Y= 0.0000 Z= 0.5474 Tot= 1.1308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6651 YY= -90.1494 ZZ= -71.9676 XY= 0.0000 XZ= 2.9285 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2623 YY= -13.2220 ZZ= 4.9597 XY= 0.0000 XZ= 2.9285 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2575 YYY= 0.0000 ZZZ= -3.8720 XYY= -26.8702 XXY= 0.0000 XXZ= 1.7315 XZZ= 3.2080 YZZ= 0.0000 YYZ= 6.8944 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.6694 YYYY= -1094.2440 ZZZZ= -257.7079 XXXY= 0.0001 XXXZ= 38.8240 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.5307 ZZZY= 0.0000 XXYY= -377.0588 XXZZ= -261.1137 YYZZ= -192.3570 XXYZ= 0.0000 YYXZ= 12.6504 ZZXY= 0.0000 N-N= 7.825057285776D+02 E-N=-2.903724270859D+03 KE= 5.702809245237D+02 Exact polarizability: 114.150 0.000 129.191 8.873 0.000 73.938 Approx polarizability: 152.261 0.000 251.406 12.637 0.000 115.387 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 --- -37.6738 -29.5056 -26.9945 -0.0004 0.0005 0.0009 Low frequencies --- 27.3539 101.2917 179.3818 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 169.9228915 4.2565529 609.6194260 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 -- -20.6972 92.3266 179.3436 Red. masses -- 8.1765 4.3053 3.8924 Frc consts -- 0.0021 0.0216 0.0738 IR Inten -- 12.1777 0.0010 0.2362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 0.04 -0.04 -0.03 0.00 -0.04 2 6 -0.02 0.00 0.02 -0.02 0.03 0.06 0.02 0.00 -0.17 3 6 -0.02 0.00 0.02 0.02 0.03 -0.06 0.02 0.00 -0.17 4 6 0.00 0.02 -0.02 -0.01 0.04 0.04 -0.03 0.00 -0.04 5 6 -0.14 0.00 0.30 0.00 0.05 0.00 -0.10 0.00 0.11 6 6 -0.14 0.00 0.30 0.00 0.05 0.00 -0.10 0.00 0.11 7 1 -0.05 0.00 0.03 -0.12 0.09 0.11 0.01 0.03 -0.16 8 1 -0.05 0.00 0.03 0.12 0.09 -0.11 0.01 -0.03 -0.16 9 1 -0.20 0.00 0.42 0.00 0.05 0.01 -0.17 0.00 0.25 10 1 -0.20 0.00 0.42 0.00 0.05 -0.01 -0.17 0.00 0.25 11 8 0.14 0.05 -0.36 -0.06 0.02 0.19 -0.07 -0.01 0.09 12 8 0.14 -0.05 -0.36 0.06 0.02 -0.19 -0.07 0.01 0.09 13 6 0.01 0.00 0.05 0.00 -0.24 0.00 0.23 0.00 -0.10 14 6 0.00 0.00 0.05 -0.04 -0.08 -0.17 0.09 0.00 -0.09 15 6 -0.01 0.00 0.06 -0.02 0.07 -0.11 0.00 0.00 0.11 16 6 -0.01 0.00 0.06 0.02 0.07 0.11 0.00 0.00 0.11 17 6 0.00 0.00 0.05 0.04 -0.08 0.17 0.09 0.00 -0.09 18 1 0.00 0.00 0.05 0.00 -0.32 0.00 0.32 0.00 -0.01 19 1 0.00 0.00 0.05 0.00 -0.36 0.00 0.28 0.00 -0.21 20 1 0.00 0.00 0.05 -0.07 -0.13 -0.32 0.14 0.00 -0.09 21 1 -0.01 0.00 0.06 -0.04 0.16 -0.24 -0.12 0.00 0.32 22 1 -0.01 0.00 0.06 0.04 0.16 0.24 -0.12 0.00 0.32 23 1 0.00 0.00 0.05 0.07 -0.13 0.32 0.14 0.00 -0.09 4 5 6 A A A Frequencies -- 184.6486 247.7836 297.1760 Red. masses -- 5.2919 4.5384 3.4350 Frc consts -- 0.1063 0.1642 0.1787 IR Inten -- 0.0486 0.0384 6.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.08 0.04 -0.10 0.05 -0.02 0.03 2 6 -0.02 0.12 0.03 -0.02 0.08 0.02 0.00 0.01 -0.02 3 6 0.02 0.12 -0.03 0.02 0.08 -0.02 0.00 -0.01 -0.02 4 6 -0.01 0.05 -0.11 -0.08 0.04 0.10 0.05 0.02 0.03 5 6 0.06 -0.02 -0.18 -0.12 -0.02 0.27 0.07 0.01 -0.01 6 6 -0.06 -0.02 0.18 0.12 -0.02 -0.27 0.07 -0.01 -0.01 7 1 0.03 0.17 0.04 -0.05 0.08 0.02 0.07 0.00 -0.04 8 1 -0.03 0.17 -0.04 0.05 0.08 -0.02 0.07 0.00 -0.04 9 1 0.10 -0.05 -0.31 -0.22 -0.03 0.47 0.08 -0.02 -0.06 10 1 -0.10 -0.05 0.31 0.22 -0.03 -0.47 0.08 0.02 -0.06 11 8 -0.22 0.02 0.08 -0.11 0.05 -0.07 0.16 0.03 0.04 12 8 0.22 0.02 -0.08 0.11 0.05 0.07 0.16 -0.03 0.04 13 6 0.00 0.04 0.00 0.00 -0.03 0.00 -0.07 0.00 -0.08 14 6 0.11 0.00 0.03 0.06 -0.02 -0.02 -0.08 0.00 -0.09 15 6 0.06 -0.18 0.04 0.04 -0.12 0.00 -0.19 0.00 0.07 16 6 -0.06 -0.18 -0.04 -0.04 -0.12 0.00 -0.19 0.00 0.07 17 6 -0.11 0.00 -0.03 -0.06 -0.02 0.02 -0.08 0.00 -0.09 18 1 0.00 -0.03 0.00 0.00 -0.09 0.00 -0.06 0.00 -0.08 19 1 0.00 0.16 0.00 0.00 0.02 0.00 -0.06 0.00 -0.09 20 1 0.26 0.01 0.04 0.15 -0.03 -0.04 -0.08 0.00 -0.08 21 1 0.14 -0.28 0.08 0.09 -0.17 0.00 -0.40 0.00 0.44 22 1 -0.14 -0.28 -0.08 -0.09 -0.17 0.00 -0.40 0.00 0.44 23 1 -0.26 0.01 -0.04 -0.15 -0.03 0.04 -0.08 0.00 -0.08 7 8 9 A A A Frequencies -- 393.2375 408.1605 445.6998 Red. masses -- 4.4233 6.7693 4.3737 Frc consts -- 0.4030 0.6644 0.5119 IR Inten -- 0.8734 16.6583 4.3078 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.04 0.05 -0.15 0.08 -0.04 -0.20 -0.01 2 6 0.12 -0.05 0.01 0.08 -0.08 0.04 -0.13 -0.02 -0.05 3 6 -0.12 -0.05 -0.01 0.08 0.08 0.04 -0.13 0.02 -0.05 4 6 -0.12 0.07 -0.04 0.05 0.15 0.08 -0.04 0.20 -0.01 5 6 -0.09 0.09 -0.05 0.23 -0.01 0.09 0.02 0.02 0.00 6 6 0.09 0.09 0.05 0.23 0.01 0.09 0.02 -0.02 0.00 7 1 0.16 -0.02 0.01 0.21 -0.03 0.02 -0.12 0.06 -0.02 8 1 -0.16 -0.02 -0.01 0.21 0.03 0.02 -0.12 -0.06 -0.02 9 1 -0.15 -0.01 -0.09 0.22 -0.08 -0.01 -0.04 -0.10 -0.07 10 1 0.15 -0.01 0.09 0.22 0.08 -0.01 -0.04 0.10 -0.07 11 8 -0.03 0.08 0.00 -0.27 0.15 -0.11 0.08 0.22 0.06 12 8 0.03 0.08 0.00 -0.27 -0.15 -0.11 0.08 -0.22 0.06 13 6 0.00 -0.11 0.00 -0.03 0.00 -0.04 0.12 0.00 0.00 14 6 -0.13 -0.10 0.06 0.03 0.01 -0.07 -0.05 0.00 0.04 15 6 -0.15 -0.06 0.15 -0.03 0.00 0.02 0.00 0.00 -0.03 16 6 0.15 -0.06 -0.15 -0.03 0.00 0.02 0.00 0.00 -0.03 17 6 0.13 -0.10 -0.06 0.03 -0.01 -0.07 -0.05 0.00 0.04 18 1 0.00 0.05 0.00 -0.09 0.00 -0.10 0.31 0.00 0.20 19 1 0.00 -0.21 0.00 -0.07 0.00 0.03 0.25 0.00 -0.24 20 1 -0.07 -0.11 0.05 0.05 0.00 -0.11 -0.03 0.00 0.04 21 1 -0.34 0.02 0.36 -0.20 0.00 0.33 0.21 0.00 -0.40 22 1 0.34 0.02 -0.36 -0.20 0.00 0.33 0.21 0.00 -0.40 23 1 0.07 -0.11 -0.05 0.05 0.00 -0.11 -0.03 0.00 0.04 10 11 12 A A A Frequencies -- 479.6906 505.5422 555.3076 Red. masses -- 2.3049 4.6804 3.1515 Frc consts -- 0.3125 0.7048 0.5726 IR Inten -- 2.5464 0.6309 0.7213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 -0.11 0.02 -0.15 0.09 0.03 -0.01 2 6 0.00 0.02 0.08 -0.07 -0.03 -0.16 0.07 -0.12 -0.06 3 6 0.00 -0.02 0.08 0.07 -0.03 0.16 -0.07 -0.12 0.06 4 6 -0.02 -0.06 0.11 0.11 0.02 0.15 -0.09 0.03 0.01 5 6 0.02 -0.01 0.01 0.18 0.06 0.01 -0.06 0.08 -0.05 6 6 0.02 0.01 0.01 -0.18 0.06 -0.01 0.06 0.08 0.05 7 1 0.09 -0.02 0.04 -0.22 -0.20 -0.18 0.10 -0.19 -0.09 8 1 0.09 0.02 0.04 0.22 -0.20 0.18 -0.10 -0.19 0.09 9 1 0.11 0.03 -0.15 0.32 0.26 -0.01 -0.09 0.02 -0.09 10 1 0.11 -0.03 -0.15 -0.32 0.26 0.01 0.09 0.02 0.09 11 8 -0.01 -0.05 -0.05 -0.16 0.02 -0.11 -0.05 0.04 -0.03 12 8 -0.01 0.05 -0.05 0.16 0.02 0.11 0.05 0.04 0.03 13 6 0.19 0.00 -0.08 0.00 -0.08 0.00 0.00 0.05 0.00 14 6 -0.06 0.00 -0.02 -0.06 -0.05 0.03 -0.05 -0.02 0.05 15 6 -0.06 0.00 -0.04 -0.05 0.02 0.01 0.09 -0.04 -0.18 16 6 -0.06 0.00 -0.04 0.05 0.02 -0.01 -0.09 -0.04 0.18 17 6 -0.06 0.00 -0.02 0.06 -0.05 -0.03 0.05 -0.02 -0.05 18 1 0.51 0.00 0.26 0.00 0.03 0.00 0.00 0.16 0.00 19 1 0.40 0.00 -0.48 0.00 -0.16 0.00 0.00 -0.01 0.00 20 1 -0.09 0.01 0.01 -0.10 -0.06 0.01 -0.13 0.00 0.11 21 1 0.01 0.00 -0.15 -0.13 0.08 0.06 0.27 -0.05 -0.47 22 1 0.01 0.00 -0.15 0.13 0.08 -0.06 -0.27 -0.05 0.47 23 1 -0.09 -0.01 0.01 0.10 -0.06 -0.01 0.13 0.00 -0.11 13 14 15 A A A Frequencies -- 589.4360 664.5872 665.6957 Red. masses -- 2.7872 5.4467 1.8711 Frc consts -- 0.5705 1.4174 0.4885 IR Inten -- 7.7447 0.0773 29.8887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.15 -0.08 -0.08 0.17 -0.03 0.02 0.08 2 6 0.00 -0.01 0.03 -0.02 -0.14 0.15 0.01 0.00 -0.09 3 6 0.00 0.01 0.03 0.02 -0.14 -0.15 0.01 0.00 -0.09 4 6 -0.11 0.03 0.15 0.08 -0.08 -0.17 -0.03 -0.02 0.08 5 6 -0.12 0.01 -0.05 -0.03 0.25 0.09 0.02 0.00 0.02 6 6 -0.12 -0.01 -0.05 0.03 0.25 -0.09 0.02 0.00 0.02 7 1 0.08 0.00 0.02 0.11 -0.04 0.15 0.07 0.06 -0.08 8 1 0.08 0.00 0.02 -0.11 -0.04 -0.15 0.07 -0.06 -0.08 9 1 0.07 0.02 -0.46 0.01 0.41 0.25 0.15 0.00 -0.25 10 1 0.07 -0.02 -0.46 -0.01 0.41 -0.25 0.15 0.00 -0.25 11 8 0.04 0.06 -0.02 -0.11 -0.11 -0.01 0.00 -0.02 -0.02 12 8 0.04 -0.06 -0.02 0.11 -0.11 0.01 0.00 0.02 -0.02 13 6 0.01 0.00 -0.02 0.00 0.04 0.00 -0.05 0.00 -0.06 14 6 0.08 0.00 -0.05 0.07 -0.01 0.00 0.01 -0.01 -0.02 15 6 0.10 0.00 -0.03 0.02 0.07 0.05 -0.03 0.00 0.13 16 6 0.10 0.00 -0.03 -0.02 0.07 -0.05 -0.03 0.00 0.13 17 6 0.08 0.00 -0.05 -0.07 -0.01 0.00 0.01 0.01 -0.02 18 1 -0.12 0.00 -0.15 0.00 -0.10 0.00 -0.18 0.00 -0.20 19 1 -0.08 0.00 0.14 0.00 0.20 0.00 -0.14 0.00 0.10 20 1 0.08 -0.01 -0.08 -0.04 0.01 0.06 0.08 0.00 0.01 21 1 -0.12 0.00 0.37 0.02 0.05 0.10 0.27 0.03 -0.48 22 1 -0.12 0.00 0.37 -0.02 0.05 -0.10 0.27 -0.03 -0.48 23 1 0.08 0.01 -0.08 0.04 0.01 -0.06 0.08 0.00 0.01 16 17 18 A A A Frequencies -- 740.6192 756.1197 766.1254 Red. masses -- 3.7955 3.4062 6.4921 Frc consts -- 1.2266 1.1474 2.2451 IR Inten -- 0.2616 2.1010 0.1446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 0.03 -0.05 -0.04 -0.15 0.15 0.20 2 6 -0.01 0.08 0.04 0.13 -0.06 0.17 -0.05 -0.09 -0.03 3 6 0.01 0.08 -0.04 0.13 0.06 0.17 0.05 -0.09 0.03 4 6 0.09 0.00 -0.11 0.03 0.05 -0.04 0.15 0.15 -0.20 5 6 0.06 -0.02 0.08 -0.12 0.01 -0.09 0.02 -0.18 0.10 6 6 -0.06 -0.02 -0.08 -0.12 -0.01 -0.09 -0.02 -0.18 -0.10 7 1 0.03 0.21 0.08 0.21 -0.21 0.09 0.10 -0.16 -0.09 8 1 -0.03 0.21 -0.08 0.21 0.21 0.09 -0.10 -0.16 0.09 9 1 0.09 0.08 0.17 -0.27 0.07 0.29 -0.08 -0.29 0.17 10 1 -0.09 0.08 -0.17 -0.27 -0.07 0.29 0.08 -0.29 -0.17 11 8 0.00 -0.02 0.03 0.00 0.05 0.01 -0.03 0.15 0.06 12 8 0.00 -0.02 -0.03 0.00 -0.05 0.01 0.03 0.15 -0.06 13 6 0.00 0.15 0.00 -0.03 0.00 -0.16 0.00 -0.11 0.00 14 6 -0.17 -0.03 0.02 0.02 -0.03 -0.05 0.03 -0.11 0.17 15 6 -0.12 -0.12 -0.12 -0.04 -0.01 0.09 0.07 0.13 0.02 16 6 0.12 -0.12 0.12 -0.04 0.01 0.09 -0.07 0.13 -0.02 17 6 0.17 -0.03 -0.02 0.02 0.03 -0.05 -0.03 -0.11 -0.17 18 1 0.00 0.52 0.00 0.00 0.00 -0.13 0.00 0.01 0.00 19 1 0.00 -0.11 0.00 -0.01 0.00 -0.19 0.00 0.01 0.00 20 1 -0.06 0.02 0.13 0.09 -0.01 0.00 -0.15 -0.13 0.14 21 1 -0.21 0.05 -0.27 0.11 0.05 -0.28 0.13 0.13 -0.08 22 1 0.21 0.05 0.27 0.11 -0.05 -0.28 -0.13 0.13 0.08 23 1 0.06 0.02 -0.13 0.09 0.01 0.00 0.15 -0.13 -0.14 19 20 21 A A A Frequencies -- 782.4288 819.5619 877.6427 Red. masses -- 4.9829 3.7884 1.4909 Frc consts -- 1.7973 1.4992 0.6766 IR Inten -- 1.7107 0.1690 0.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.07 -0.07 0.01 0.00 -0.03 2 6 0.18 -0.10 -0.07 -0.05 -0.17 0.13 0.01 0.00 0.03 3 6 0.18 0.10 -0.07 0.05 -0.17 -0.13 -0.01 0.00 -0.03 4 6 0.01 0.02 0.01 0.00 0.07 0.07 -0.01 0.00 0.03 5 6 -0.09 0.01 -0.02 0.02 -0.06 -0.03 0.02 0.00 0.00 6 6 -0.09 -0.01 -0.02 -0.02 -0.06 0.03 -0.02 0.00 0.00 7 1 0.15 -0.04 -0.04 -0.26 -0.16 0.19 -0.01 0.02 0.04 8 1 0.15 0.04 -0.04 0.26 -0.16 -0.19 0.01 0.02 -0.04 9 1 0.01 0.05 -0.18 -0.02 -0.14 -0.08 0.03 0.01 -0.01 10 1 0.01 -0.05 -0.18 0.02 -0.14 0.08 -0.03 0.01 0.01 11 8 0.00 0.02 0.00 -0.02 0.09 -0.01 0.00 0.00 -0.01 12 8 0.00 -0.02 0.00 0.02 0.09 0.01 0.00 0.00 0.01 13 6 0.06 0.00 0.32 0.00 0.22 0.00 0.00 0.01 0.00 14 6 0.01 0.19 0.00 0.05 -0.05 -0.13 0.02 -0.02 0.01 15 6 -0.17 0.00 -0.06 -0.07 -0.02 -0.03 -0.08 0.01 0.12 16 6 -0.17 0.00 -0.06 0.07 -0.02 0.03 0.08 0.01 -0.12 17 6 0.01 -0.19 0.00 -0.05 -0.05 0.13 -0.02 -0.02 -0.01 18 1 0.06 0.00 0.34 0.00 0.04 0.00 0.00 0.00 0.00 19 1 0.08 0.00 0.28 0.00 0.49 0.00 0.00 0.10 0.00 20 1 0.06 0.10 -0.26 0.02 0.01 0.04 0.05 -0.02 0.01 21 1 0.09 -0.22 -0.15 -0.27 0.10 0.11 0.29 0.06 -0.62 22 1 0.09 0.22 -0.15 0.27 0.10 -0.11 -0.29 0.06 0.62 23 1 0.06 -0.10 -0.26 -0.02 0.01 -0.04 -0.05 -0.02 -0.01 22 23 24 A A A Frequencies -- 886.0975 889.7810 901.6286 Red. masses -- 2.2171 2.6919 2.6199 Frc consts -- 1.0256 1.2557 1.2549 IR Inten -- 0.7300 1.9184 6.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.03 0.02 0.04 0.01 -0.02 0.02 2 6 -0.08 0.01 0.03 -0.10 0.01 0.05 -0.06 0.07 -0.10 3 6 -0.08 -0.01 0.03 -0.10 -0.01 0.05 0.06 0.07 0.10 4 6 -0.03 -0.02 0.05 -0.03 -0.02 0.04 -0.01 -0.02 -0.02 5 6 0.05 0.00 -0.05 0.05 0.00 -0.03 -0.09 0.04 -0.03 6 6 0.05 0.00 -0.05 0.05 0.00 -0.03 0.09 0.04 0.03 7 1 0.03 -0.04 -0.02 -0.15 0.05 0.08 -0.04 0.02 -0.12 8 1 0.03 0.04 -0.02 -0.15 -0.05 0.08 0.04 0.02 0.12 9 1 -0.15 -0.01 0.37 -0.11 -0.03 0.30 -0.13 -0.03 -0.04 10 1 -0.15 0.01 0.37 -0.11 0.03 0.30 0.13 -0.03 0.04 11 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.04 0.00 12 8 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.00 13 6 0.06 0.00 0.17 0.06 0.00 -0.11 0.00 0.04 0.00 14 6 0.02 -0.08 -0.12 0.12 0.16 0.00 0.11 -0.13 0.05 15 6 0.00 0.01 0.02 -0.08 0.00 -0.03 -0.06 0.04 -0.06 16 6 0.00 -0.01 0.02 -0.08 0.00 -0.03 0.06 0.04 0.06 17 6 0.02 0.08 -0.12 0.12 -0.16 0.00 -0.11 -0.13 -0.05 18 1 -0.04 0.00 0.07 -0.18 0.00 -0.37 0.00 0.10 0.00 19 1 0.00 0.00 0.29 -0.09 0.00 0.18 0.00 0.44 0.00 20 1 0.02 -0.18 -0.42 0.17 0.21 0.13 0.26 -0.16 -0.03 21 1 0.01 0.09 -0.14 0.15 -0.27 0.01 -0.30 0.31 -0.09 22 1 0.01 -0.09 -0.14 0.15 0.27 0.01 0.30 0.31 0.09 23 1 0.02 0.18 -0.42 0.17 -0.21 0.13 -0.26 -0.16 0.03 25 26 27 A A A Frequencies -- 921.4640 935.7910 961.6139 Red. masses -- 2.4124 2.9631 2.8401 Frc consts -- 1.2069 1.5288 1.5473 IR Inten -- 33.5537 0.5588 5.6014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.12 0.05 -0.02 -0.08 0.02 -0.02 0.06 2 6 0.06 0.01 -0.10 -0.02 0.07 0.12 0.05 0.10 -0.05 3 6 0.06 -0.01 -0.10 0.02 0.07 -0.12 0.05 -0.10 -0.05 4 6 -0.04 0.00 0.12 -0.05 -0.02 0.08 0.02 0.02 0.06 5 6 0.02 0.00 -0.10 0.04 0.00 -0.02 -0.03 0.01 -0.04 6 6 0.02 0.00 -0.10 -0.04 0.00 0.02 -0.03 -0.01 -0.04 7 1 0.13 0.14 -0.07 -0.09 0.22 0.19 0.14 0.19 -0.04 8 1 0.13 -0.14 -0.07 0.09 0.22 -0.19 0.14 -0.19 -0.04 9 1 -0.23 0.03 0.49 0.08 0.06 -0.04 -0.06 0.07 0.12 10 1 -0.23 -0.03 0.49 -0.08 0.06 0.04 -0.06 -0.07 0.12 11 8 0.01 0.01 -0.03 0.02 -0.01 -0.01 -0.02 0.02 -0.01 12 8 0.01 -0.01 -0.03 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 13 6 -0.06 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.02 14 6 -0.09 0.06 0.05 -0.07 -0.15 0.08 0.07 -0.14 0.10 15 6 0.08 0.00 0.02 0.13 0.06 0.02 -0.12 -0.01 -0.09 16 6 0.08 0.00 0.02 -0.13 0.06 -0.02 -0.12 0.01 -0.09 17 6 -0.09 -0.06 0.05 0.07 -0.15 -0.08 0.07 0.14 0.10 18 1 0.07 0.00 0.11 0.00 0.46 0.00 -0.12 0.00 -0.20 19 1 0.03 0.00 -0.18 0.00 0.24 0.00 -0.08 0.00 0.34 20 1 -0.18 0.08 0.12 -0.24 -0.23 -0.10 0.11 -0.07 0.34 21 1 0.05 -0.03 0.14 0.16 -0.05 0.16 -0.28 0.16 -0.11 22 1 0.05 0.03 0.14 -0.16 -0.05 -0.16 -0.28 -0.16 -0.11 23 1 -0.18 -0.08 0.12 0.24 -0.23 0.10 0.11 0.07 0.34 28 29 30 A A A Frequencies -- 970.0912 991.4357 1028.8605 Red. masses -- 2.8563 2.1002 1.6120 Frc consts -- 1.5837 1.2163 1.0054 IR Inten -- 9.7124 0.6829 2.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.02 0.00 0.06 0.05 -0.02 -0.02 2 6 0.20 0.00 0.04 0.08 -0.01 -0.11 0.01 0.09 0.03 3 6 -0.20 0.00 -0.04 -0.08 -0.01 0.11 0.01 -0.09 0.03 4 6 -0.05 -0.01 0.03 0.02 0.00 -0.06 0.05 0.02 -0.02 5 6 0.15 -0.03 0.05 0.01 0.00 0.03 -0.03 0.01 0.00 6 6 -0.15 -0.03 -0.05 -0.01 0.00 -0.03 -0.03 -0.01 0.00 7 1 0.38 0.07 0.01 0.10 -0.04 -0.13 0.12 0.09 0.00 8 1 -0.38 0.07 -0.01 -0.10 -0.04 0.13 0.12 -0.09 0.00 9 1 0.25 0.16 0.10 0.01 0.01 0.05 0.03 0.06 -0.06 10 1 -0.25 0.16 -0.10 -0.01 0.01 -0.05 0.03 -0.06 -0.06 11 8 0.01 0.02 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 12 8 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 13 6 0.00 -0.02 0.00 0.00 0.10 0.00 0.12 0.00 0.00 14 6 0.09 -0.02 0.04 -0.02 -0.04 -0.13 -0.06 0.01 -0.03 15 6 -0.01 0.02 -0.07 0.03 0.00 0.06 0.02 0.01 0.02 16 6 0.01 0.02 0.07 -0.03 0.00 -0.06 0.02 -0.01 0.02 17 6 -0.09 -0.02 -0.04 0.02 -0.04 0.13 -0.06 -0.01 -0.03 18 1 0.00 -0.22 0.00 0.00 0.32 0.00 -0.18 0.00 -0.31 19 1 0.00 0.26 0.00 0.00 0.29 0.00 -0.08 0.00 0.36 20 1 0.25 -0.04 -0.01 -0.06 -0.17 -0.50 -0.45 0.01 -0.03 21 1 -0.16 0.13 0.01 0.15 -0.13 0.06 0.22 -0.24 0.08 22 1 0.16 0.13 -0.01 -0.15 -0.13 -0.06 0.22 0.24 0.08 23 1 -0.25 -0.04 0.01 0.06 -0.17 0.50 -0.45 -0.01 -0.03 31 32 33 A A A Frequencies -- 1065.8171 1069.4878 1097.1921 Red. masses -- 2.2517 1.2631 1.3843 Frc consts -- 1.5071 0.8512 0.9819 IR Inten -- 40.1518 0.1168 0.9146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.02 0.00 0.00 -0.01 0.03 0.00 0.00 2 6 0.02 -0.15 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 3 6 0.02 0.15 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 4 6 -0.09 -0.02 -0.02 0.00 0.00 0.01 0.03 0.00 0.00 5 6 0.05 -0.02 0.01 0.04 0.00 -0.10 -0.01 0.00 0.00 6 6 0.05 0.02 0.01 -0.04 0.00 0.10 -0.01 0.00 0.00 7 1 0.04 -0.41 -0.11 -0.01 0.00 0.00 -0.03 0.09 0.05 8 1 0.04 0.41 -0.11 0.01 0.00 0.00 -0.03 -0.09 0.05 9 1 -0.06 -0.18 0.00 -0.30 0.00 0.63 0.03 0.06 -0.01 10 1 -0.06 0.18 0.00 0.30 0.00 -0.63 0.03 -0.06 -0.01 11 8 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.15 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 0.01 14 6 -0.08 -0.02 0.05 0.00 0.00 0.00 -0.01 0.10 -0.03 15 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.05 0.02 16 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 -0.05 0.02 17 6 -0.08 0.02 0.05 0.00 0.00 0.00 -0.01 -0.10 -0.03 18 1 -0.21 0.00 -0.42 0.00 0.00 0.00 -0.06 0.00 -0.10 19 1 -0.10 0.00 0.41 0.00 0.00 0.00 -0.01 0.00 0.10 20 1 -0.09 -0.01 0.08 -0.01 0.00 0.00 -0.07 0.13 0.04 21 1 -0.09 0.10 0.01 0.00 0.00 0.00 -0.32 0.55 -0.19 22 1 -0.09 -0.10 0.01 0.00 0.00 0.00 -0.32 -0.55 -0.19 23 1 -0.09 0.01 0.08 0.01 0.00 0.00 -0.07 -0.13 0.04 34 35 36 A A A Frequencies -- 1133.8538 1140.9202 1184.4804 Red. masses -- 1.1055 1.6490 1.6960 Frc consts -- 0.8374 1.2647 1.4020 IR Inten -- 1.7724 52.8346 2.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.09 0.00 0.04 -0.02 0.00 -0.02 2 6 -0.01 -0.02 0.04 -0.07 -0.09 -0.03 -0.04 -0.01 0.05 3 6 0.01 -0.02 -0.04 -0.07 0.09 -0.03 0.04 -0.01 -0.05 4 6 0.01 0.00 0.02 0.09 0.00 0.04 0.02 0.00 0.02 5 6 0.00 0.00 -0.01 -0.04 0.04 -0.02 -0.01 0.00 -0.01 6 6 0.00 0.00 0.01 -0.04 -0.04 -0.02 0.01 0.00 0.01 7 1 0.10 -0.12 -0.03 -0.07 -0.09 -0.02 0.11 -0.12 -0.03 8 1 -0.10 -0.12 0.03 -0.07 0.09 -0.02 -0.11 -0.12 0.03 9 1 -0.01 -0.02 -0.01 0.28 0.59 0.12 -0.04 -0.04 -0.03 10 1 0.01 -0.02 0.01 0.28 -0.59 0.12 0.04 -0.04 0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.10 0.00 14 6 0.03 0.02 0.01 -0.02 -0.01 0.02 -0.02 0.09 0.09 15 6 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.02 -0.04 16 6 -0.01 0.01 0.00 0.01 0.01 -0.01 0.06 -0.02 0.04 17 6 -0.03 0.02 -0.01 -0.02 0.01 0.02 0.02 0.09 -0.09 18 1 0.00 0.64 0.00 -0.03 0.00 -0.08 0.00 0.01 0.00 19 1 0.00 -0.50 0.00 -0.02 0.00 0.06 0.00 0.60 0.00 20 1 0.31 -0.04 -0.18 0.09 -0.04 -0.06 -0.08 -0.11 -0.48 21 1 -0.04 0.07 -0.01 0.01 -0.03 0.03 0.01 -0.12 0.00 22 1 0.04 0.07 0.01 0.01 0.03 0.03 -0.01 -0.12 0.00 23 1 -0.31 -0.04 0.18 0.09 0.04 -0.06 0.08 -0.11 0.48 37 38 39 A A A Frequencies -- 1216.7779 1244.1826 1274.5390 Red. masses -- 1.2133 2.9389 1.2239 Frc consts -- 1.0584 2.6804 1.1714 IR Inten -- 7.1114 6.6466 0.3007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.22 -0.01 0.11 0.01 0.00 0.03 2 6 0.04 -0.02 0.00 -0.12 0.01 -0.01 0.02 -0.02 -0.01 3 6 0.04 0.02 0.00 0.12 0.01 0.01 -0.02 -0.02 0.01 4 6 0.00 0.00 0.00 -0.22 -0.01 -0.11 -0.01 0.00 -0.03 5 6 0.00 -0.01 0.00 0.08 -0.02 0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.08 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.22 0.38 0.22 -0.14 -0.39 -0.15 -0.34 0.02 0.10 8 1 -0.22 -0.38 0.22 0.14 -0.39 0.15 0.34 0.02 -0.10 9 1 -0.05 -0.09 -0.02 0.28 0.32 0.12 0.02 0.03 0.02 10 1 -0.05 0.09 -0.02 -0.28 0.32 -0.12 -0.02 0.03 -0.02 11 8 0.00 -0.01 0.00 0.03 0.02 0.02 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 13 6 0.03 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 0.06 0.02 0.01 -0.01 -0.06 -0.01 0.02 15 6 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.05 -0.02 16 6 0.00 0.00 -0.01 0.02 -0.01 0.00 0.02 0.05 0.02 17 6 -0.04 0.00 0.06 -0.02 0.01 0.01 0.06 -0.01 -0.02 18 1 -0.06 0.00 -0.16 0.00 0.10 0.00 0.00 -0.13 0.00 19 1 -0.03 0.00 0.04 0.00 -0.01 0.00 0.00 0.08 0.00 20 1 0.15 -0.16 -0.42 -0.13 0.00 -0.04 0.51 -0.01 -0.02 21 1 -0.02 0.01 0.01 -0.02 0.00 0.00 0.18 -0.23 0.09 22 1 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.18 -0.23 -0.09 23 1 0.15 0.16 -0.42 0.13 0.00 0.04 -0.51 -0.01 0.02 40 41 42 A A A Frequencies -- 1279.8067 1280.3545 1295.5214 Red. masses -- 1.4333 1.4215 2.2009 Frc consts -- 1.3832 1.3730 2.1764 IR Inten -- 23.4279 0.0918 93.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.00 0.00 0.01 0.17 -0.01 0.09 2 6 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 -0.07 -0.03 3 6 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.07 -0.03 4 6 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.17 0.01 0.09 5 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.03 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 7 1 -0.33 -0.10 0.06 -0.11 -0.04 0.02 -0.15 -0.12 -0.02 8 1 -0.33 0.10 0.06 0.11 -0.04 -0.02 -0.15 0.12 -0.02 9 1 0.11 0.18 0.07 0.00 0.01 0.01 -0.30 -0.45 -0.13 10 1 0.11 -0.18 0.07 0.00 0.01 -0.01 -0.30 0.45 -0.13 11 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 12 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 13 6 -0.03 0.00 -0.03 0.00 0.11 0.00 -0.02 0.00 -0.02 14 6 0.09 -0.02 0.03 -0.05 0.02 0.05 0.05 -0.01 0.01 15 6 -0.03 0.03 0.00 0.07 -0.04 0.04 -0.01 0.02 0.00 16 6 -0.03 -0.03 0.00 -0.07 -0.04 -0.04 -0.01 -0.02 0.00 17 6 0.09 0.02 0.03 0.05 0.02 -0.05 0.05 0.01 0.01 18 1 0.04 0.00 0.04 0.00 -0.55 0.00 0.04 0.00 0.04 19 1 0.00 0.00 -0.09 0.00 -0.27 0.00 0.00 0.00 -0.03 20 1 -0.52 -0.08 -0.13 0.10 -0.12 -0.33 -0.30 -0.03 -0.01 21 1 -0.02 0.05 -0.05 -0.19 0.32 -0.11 -0.01 0.02 -0.01 22 1 -0.02 -0.05 -0.05 0.19 0.32 0.11 -0.01 -0.02 -0.01 23 1 -0.52 0.08 -0.13 -0.10 -0.12 0.33 -0.30 0.03 -0.01 43 44 45 A A A Frequencies -- 1318.3989 1335.0708 1341.4428 Red. masses -- 1.3803 1.4580 1.6598 Frc consts -- 1.4136 1.5311 1.7598 IR Inten -- 0.0684 1.4869 6.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 -0.06 0.04 0.04 -0.04 0.06 0.00 0.00 -0.01 -0.01 3 6 0.06 0.04 -0.04 -0.04 -0.06 0.00 0.00 -0.01 0.01 4 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.48 -0.27 -0.22 0.42 -0.22 -0.23 0.02 0.15 0.04 8 1 -0.48 -0.27 0.22 0.42 0.22 -0.23 -0.02 0.15 -0.04 9 1 -0.03 -0.04 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 10 1 0.03 -0.04 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.07 0.00 -0.03 0.00 -0.05 0.00 0.12 0.00 14 6 -0.06 -0.05 -0.03 0.03 0.04 0.10 0.08 -0.03 0.05 15 6 -0.01 0.03 0.00 -0.01 0.03 -0.01 -0.10 0.03 -0.05 16 6 0.01 0.03 0.00 -0.01 -0.03 -0.01 0.10 0.03 0.05 17 6 0.06 -0.05 0.03 0.03 -0.04 0.10 -0.08 -0.03 -0.05 18 1 0.00 -0.34 0.00 0.00 0.00 -0.03 0.00 -0.25 0.00 19 1 0.00 -0.03 0.00 0.00 0.00 -0.11 0.00 -0.57 0.00 20 1 0.19 0.00 0.09 -0.01 -0.14 -0.41 -0.25 -0.13 -0.21 21 1 0.11 -0.12 0.05 -0.04 0.06 0.00 0.15 -0.31 0.09 22 1 -0.11 -0.12 -0.05 -0.04 -0.06 0.00 -0.15 -0.31 -0.09 23 1 -0.19 0.00 -0.09 -0.01 0.14 -0.41 0.25 -0.13 0.21 46 47 48 A A A Frequencies -- 1368.8529 1399.5723 1407.1609 Red. masses -- 1.4295 1.5441 1.6289 Frc consts -- 1.5782 1.7820 1.9004 IR Inten -- 2.2325 0.1438 6.8012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.05 -0.01 0.00 -0.05 0.00 -0.02 2 6 -0.05 -0.11 0.01 -0.10 -0.09 -0.05 0.01 0.00 0.01 3 6 -0.05 0.11 0.01 0.10 -0.09 0.05 -0.01 0.00 -0.01 4 6 -0.03 0.00 -0.04 -0.05 -0.01 0.00 0.05 0.00 0.02 5 6 0.00 -0.01 0.01 0.02 0.00 0.00 -0.12 -0.08 -0.06 6 6 0.00 0.01 0.01 -0.02 0.00 0.00 0.12 -0.08 0.06 7 1 0.43 0.46 0.09 0.32 0.58 0.08 0.06 0.02 0.00 8 1 0.43 -0.46 0.09 -0.32 0.58 -0.08 -0.06 0.02 0.00 9 1 0.03 0.02 0.00 0.03 0.02 0.00 0.27 0.61 0.13 10 1 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.27 0.61 -0.13 11 8 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.02 0.00 12 8 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.02 0.00 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.05 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.05 0.02 0.00 0.02 0.02 0.01 0.00 0.00 0.00 18 1 0.02 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.01 0.00 -0.04 0.00 0.06 0.00 0.00 0.01 0.00 20 1 -0.24 0.01 0.08 0.14 0.01 -0.03 0.01 0.00 0.00 21 1 0.00 0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.02 0.04 0.01 0.00 0.00 0.00 23 1 -0.24 -0.01 0.08 -0.14 0.01 0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1535.8439 1622.5317 1729.6679 Red. masses -- 1.1077 5.3897 7.4207 Frc consts -- 1.5394 8.3599 13.0803 IR Inten -- 3.8143 1.1995 11.7100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.53 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.53 0.03 7 1 0.01 0.00 0.00 -0.04 0.02 0.01 0.03 0.01 0.00 8 1 0.01 0.00 0.00 -0.04 -0.02 0.01 0.03 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.11 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.11 -0.19 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 -0.01 13 6 -0.01 0.00 -0.09 -0.01 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.02 -0.06 -0.01 0.00 0.00 0.00 15 6 0.00 0.02 0.00 -0.04 0.44 -0.02 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 -0.04 -0.44 -0.02 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.02 0.06 -0.01 0.00 0.00 0.00 18 1 0.51 0.00 0.48 -0.10 0.00 -0.08 -0.01 0.00 0.00 19 1 -0.36 0.00 0.61 0.07 0.00 -0.13 0.01 0.00 -0.01 20 1 0.02 0.01 -0.01 0.26 -0.01 0.14 -0.01 0.00 0.00 21 1 0.02 0.01 0.01 0.38 -0.03 0.21 0.00 0.00 0.00 22 1 0.02 -0.01 0.01 0.38 0.03 0.21 0.00 0.00 0.00 23 1 0.02 -0.01 -0.01 0.26 0.01 0.14 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1824.0235 1825.3940 2878.1587 Red. masses -- 11.9735 11.7743 1.0853 Frc consts -- 23.4711 23.1152 5.2972 IR Inten -- 353.2899 23.1728 6.6178 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.55 -0.03 0.06 0.54 -0.03 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 -0.02 -0.04 0.00 -0.01 0.02 -0.05 3 6 0.01 -0.04 0.00 -0.02 0.04 0.00 0.01 0.02 0.05 4 6 -0.06 0.55 0.03 0.06 -0.55 -0.03 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 7 1 0.07 0.09 0.01 0.08 0.09 0.00 0.17 -0.23 0.64 8 1 -0.07 0.09 -0.01 0.08 -0.09 0.00 -0.17 -0.23 -0.64 9 1 0.10 0.15 0.05 -0.11 -0.17 -0.06 0.00 0.00 0.00 10 1 -0.10 0.15 -0.05 -0.11 0.17 -0.06 0.00 0.00 0.00 11 8 0.03 -0.37 -0.02 -0.03 0.36 0.02 0.00 0.00 0.00 12 8 -0.03 -0.37 0.02 -0.03 -0.36 0.02 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 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 0.02 0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.03 0.02 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2892.2426 3071.7956 3111.7956 Red. masses -- 1.0847 1.0603 1.1060 Frc consts -- 5.3461 5.8948 6.3102 IR Inten -- 14.3571 26.6047 31.3201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.17 -0.24 0.64 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.17 0.24 0.64 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.07 -0.09 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.01 0.57 0.00 -0.52 0.44 0.00 -0.43 19 1 0.00 0.00 0.00 -0.55 0.00 -0.27 0.68 0.00 0.36 20 1 0.00 -0.01 0.00 0.00 -0.08 0.03 0.00 0.06 -0.02 21 1 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 0.00 23 1 0.00 0.01 0.00 0.00 0.08 0.03 0.00 -0.06 -0.02 58 59 60 A A A Frequencies -- 3112.6715 3115.6745 3117.3942 Red. masses -- 1.0860 1.0875 1.0900 Frc consts -- 6.1994 6.2200 6.2411 IR Inten -- 2.3329 24.7901 5.0145 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 -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.54 -0.37 0.25 0.02 -0.02 0.01 0.01 -0.01 0.00 10 1 -0.54 -0.37 -0.25 -0.02 -0.02 -0.01 0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 -0.06 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.06 0.02 0.00 0.06 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 -0.07 20 1 0.00 0.03 -0.01 0.01 -0.66 0.23 -0.01 0.66 -0.23 21 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 23 1 0.00 0.03 0.01 -0.01 -0.67 -0.23 -0.01 -0.66 -0.23 61 62 63 A A A Frequencies -- 3133.2836 3345.3836 3367.7730 Red. masses -- 1.1006 1.0860 1.1044 Frc consts -- 6.3663 7.1612 7.3798 IR Inten -- 12.7926 2.9560 13.4654 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 -0.05 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.54 -0.38 0.25 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.54 0.38 0.25 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.05 -0.02 16 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.05 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 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 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.47 0.45 0.26 0.47 0.45 0.26 22 1 0.00 0.00 0.00 -0.47 0.45 -0.26 0.47 -0.45 0.26 23 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1546.773591903.683542997.67999 X 0.99995 0.00000 0.00982 Y 0.00000 1.00000 0.00000 Z -0.00982 0.00000 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05600 0.04550 0.02889 Rotational constants (GHZ): 1.16678 0.94803 0.60205 1 imaginary frequencies ignored. Zero-point vibrational energy 484936.0 (Joules/Mol) 115.90248 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.84 258.04 265.67 356.50 427.57 (Kelvin) 565.78 587.25 641.26 690.17 727.36 798.96 848.07 956.19 957.79 1065.58 1087.89 1102.28 1125.74 1179.17 1262.73 1274.90 1280.19 1297.24 1325.78 1346.39 1383.55 1395.74 1426.45 1480.30 1533.47 1538.75 1578.61 1631.36 1641.53 1704.20 1750.67 1790.10 1833.78 1841.35 1842.14 1863.96 1896.88 1920.87 1930.03 1969.47 2013.67 2024.59 2209.73 2334.46 2488.60 2624.36 2626.33 4141.02 4161.29 4419.62 4477.17 4478.43 4482.76 4485.23 4508.09 4813.25 4845.47 Zero-point correction= 0.184702 (Hartree/Particle) Thermal correction to Energy= 0.193525 Thermal correction to Enthalpy= 0.194469 Thermal correction to Gibbs Free Energy= 0.150658 Sum of electronic and zero-point Energies= -575.388279 Sum of electronic and thermal Energies= -575.379457 Sum of electronic and thermal Enthalpies= -575.378512 Sum of electronic and thermal Free Energies= -575.422324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.439 37.483 92.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.557 Vibrational 119.661 31.521 20.281 Vibration 1 0.602 1.955 3.610 Vibration 2 0.629 1.868 2.335 Vibration 3 0.631 1.861 2.281 Vibration 4 0.661 1.766 1.746 Vibration 5 0.691 1.679 1.433 Vibration 6 0.760 1.485 0.988 Vibration 7 0.773 1.453 0.933 Vibration 8 0.805 1.370 0.809 Vibration 9 0.836 1.295 0.711 Vibration 10 0.861 1.238 0.644 Vibration 11 0.911 1.128 0.533 Vibration 12 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.503840D-69 -69.297707 -159.563867 Total V=0 0.456349D+16 15.659297 36.056864 Vib (Bot) 0.524819D-83 -83.279991 -191.759265 Vib (Bot) 1 0.222602D+01 0.347529 0.800215 Vib (Bot) 2 0.112017D+01 0.049286 0.113485 Vib (Bot) 3 0.108598D+01 0.035822 0.082484 Vib (Bot) 4 0.788494D+00 -0.103202 -0.237630 Vib (Bot) 5 0.640960D+00 -0.193169 -0.444788 Vib (Bot) 6 0.455486D+00 -0.341525 -0.786391 Vib (Bot) 7 0.434058D+00 -0.362452 -0.834577 Vib (Bot) 8 0.386099D+00 -0.413301 -0.951661 Vib (Bot) 9 0.348748D+00 -0.457489 -1.053407 Vib (Bot) 10 0.323500D+00 -0.490126 -1.128556 Vib (Bot) 11 0.281163D+00 -0.551042 -1.268821 Vib (Bot) 12 0.256075D+00 -0.591633 -1.362286 Vib (V=0) 0.475350D+02 1.677013 3.861466 Vib (V=0) 1 0.278148D+01 0.444276 1.022984 Vib (V=0) 2 0.172670D+01 0.237217 0.546212 Vib (V=0) 3 0.169556D+01 0.229312 0.528011 Vib (V=0) 4 0.143366D+01 0.156446 0.360231 Vib (V=0) 5 0.131291D+01 0.118236 0.272249 Vib (V=0) 6 0.117636D+01 0.070541 0.162428 Vib (V=0) 7 0.116212D+01 0.065252 0.150248 Vib (V=0) 8 0.113172D+01 0.053740 0.123740 Vib (V=0) 9 0.110961D+01 0.045171 0.104009 Vib (V=0) 10 0.109553D+01 0.039623 0.091235 Vib (V=0) 11 0.107363D+01 0.030855 0.071046 Vib (V=0) 12 0.106176D+01 0.026026 0.059928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.106353D+07 6.026750 13.877104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005270463 -0.016494871 -0.001338065 2 6 -0.004568386 0.004564012 -0.012321857 3 6 -0.004567555 -0.004565023 -0.012321834 4 6 0.005269209 0.016495606 -0.001338353 5 6 0.000762402 -0.019799925 0.002139511 6 6 0.000760967 0.019800152 0.002139131 7 1 0.004627205 -0.001143822 0.013459619 8 1 0.004627105 0.001144330 0.013459799 9 1 -0.002810751 0.003604450 -0.002405127 10 1 -0.002810546 -0.003604681 -0.002405055 11 8 0.001638912 -0.015048366 0.000565384 12 8 0.001638132 0.015048161 0.000565357 13 6 -0.001461470 0.000000001 -0.006261715 14 6 -0.007466597 0.007059614 0.005059030 15 6 0.008875482 0.009676045 0.011088062 16 6 0.008875939 -0.009675126 0.011087807 17 6 -0.007465891 -0.007059478 0.005059628 18 1 -0.000790134 -0.000000026 -0.004467840 19 1 0.002554130 0.000000068 -0.001897533 20 1 0.001088708 0.001692786 -0.002693525 21 1 -0.007568011 -0.003341843 -0.007239454 22 1 -0.007567973 0.003340998 -0.007239282 23 1 0.001088661 -0.001693064 -0.002693690 ------------------------------------------------------------------- Cartesian Forces: Max 0.019800152 RMS 0.007512494 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 --- -0.00020 0.00117 0.00475 0.00729 0.00960 Eigenvalues --- 0.00980 0.01636 0.01963 0.03569 0.04143 Eigenvalues --- 0.04288 0.04328 0.04486 0.04518 0.04766 Eigenvalues --- 0.05036 0.05070 0.05281 0.05310 0.06036 Eigenvalues --- 0.06536 0.07097 0.07441 0.07941 0.08349 Eigenvalues --- 0.10107 0.12457 0.12497 0.13275 0.14640 Eigenvalues --- 0.16196 0.16366 0.18056 0.18168 0.22812 Eigenvalues --- 0.22832 0.26989 0.29616 0.30383 0.31190 Eigenvalues --- 0.36501 0.36817 0.41384 0.44621 0.46471 Eigenvalues --- 0.46981 0.50512 0.62030 0.62494 0.64826 Eigenvalues --- 0.72428 0.77182 0.78395 0.79889 0.87558 Eigenvalues --- 0.88065 0.94611 0.94800 0.98431 1.45420 Eigenvalues --- 1.48027 1.69336 1.70162 Eigenvalue 1 is -2.04D-04 should be greater than 0.000000 Eigenvector: Z11 Z12 Z9 Z10 Z5 1 0.43474 0.43473 -0.36824 -0.36824 -0.25382 Z6 X9 X10 X12 X11 1 -0.25382 0.18914 0.18914 -0.16667 -0.16667 Quadratic step=3.517D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.753D-03. Angle between NR and scaled steps= 55.72 degrees. Angle between quadratic step and forces= 67.90 degrees. Linear search not attempted -- first point. TrRot= -0.003768 0.000000 0.010291 0.000082 0.001422 -0.000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.09293 0.00527 0.00000 0.01250 0.00821 2.10114 Y1 2.80101 -0.01649 0.00000 -0.00695 -0.00695 2.79406 Z1 -0.36208 -0.00134 0.00000 0.00119 0.00849 -0.35359 X2 -0.30418 -0.00457 0.00000 -0.00868 -0.01413 -0.31832 Y2 1.47167 0.00456 0.00000 0.00367 0.00367 1.47534 Z2 -1.18687 -0.01232 0.00000 -0.00053 0.01021 -1.17666 X3 -0.30410 -0.00457 0.00000 -0.00868 -0.01413 -0.31823 Y3 -1.47169 -0.00457 0.00000 -0.00367 -0.00367 -1.47536 Z3 -1.18687 -0.01232 0.00000 -0.00053 0.01021 -1.17666 X4 2.09309 0.00527 0.00000 0.01250 0.00821 2.10130 Y4 -2.80090 0.01650 0.00000 0.00695 0.00695 -2.79395 Z4 -0.36207 -0.00134 0.00000 0.00119 0.00849 -0.35358 X5 4.22548 0.00076 0.00000 0.01417 0.01129 4.23677 Y5 -1.25777 -0.01980 0.00000 -0.01214 -0.01214 -1.26991 Z5 0.65860 0.00214 0.00000 -0.02984 -0.02558 0.63302 X6 4.22541 0.00076 0.00000 0.01417 0.01129 4.23670 Y6 1.25800 0.01980 0.00000 0.01214 0.01214 1.27015 Z6 0.65860 0.00214 0.00000 -0.02984 -0.02558 0.63302 X7 -0.77838 0.00463 0.00000 0.01838 0.01026 -0.76812 Y7 2.17845 -0.00114 0.00000 0.04720 0.04720 2.22565 Z7 -3.11807 0.01346 0.00000 0.05909 0.07046 -3.04761 X8 -0.77826 0.00463 0.00000 0.01838 0.01026 -0.76799 Y8 -2.17850 0.00114 0.00000 -0.04720 -0.04720 -2.22570 Z8 -3.11806 0.01346 0.00000 0.05909 0.07046 -3.04760 X9 5.80424 -0.00281 0.00000 0.02999 0.02812 5.83235 Y9 -2.37341 0.00360 0.00000 0.01576 0.01576 -2.35765 Z9 1.39929 -0.00241 0.00000 -0.06444 -0.06244 1.33685 X10 5.80411 -0.00281 0.00000 0.02999 0.02812 5.83222 Y10 2.37374 -0.00360 0.00000 -0.01576 -0.01576 2.35798 Z10 1.39928 -0.00241 0.00000 -0.06443 -0.06244 1.33684 X11 2.28954 0.00164 0.00000 -0.00299 -0.00742 2.28211 Y11 -5.07795 -0.01505 0.00000 -0.01712 -0.01712 -5.09507 Z11 -0.51678 0.00057 0.00000 0.05002 0.05706 -0.45972 X12 2.28925 0.00164 0.00000 -0.00299 -0.00742 2.28183 Y12 5.07808 0.01505 0.00000 0.01712 0.01712 5.09520 Z12 -0.51679 0.00057 0.00000 0.05002 0.05706 -0.45973 X13 -2.22706 -0.00146 0.00000 -0.00245 -0.00241 -2.22947 Y13 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Z13 2.69596 -0.00626 0.00000 -0.01596 -0.00250 2.69346 X14 -2.52070 -0.00747 0.00000 -0.02760 -0.03036 -2.55105 Y14 -2.14389 0.00706 0.00000 0.01314 0.01314 -2.13075 Z14 0.68706 0.00506 0.00000 0.02041 0.03433 0.72139 X15 -4.94190 0.00888 0.00000 -0.01330 -0.01791 -4.95981 Y15 -1.27192 0.00968 0.00000 0.00521 0.00521 -1.26671 Z15 -0.63766 0.01109 0.00000 0.04125 0.05859 -0.57908 X16 -4.94197 0.00888 0.00000 -0.01330 -0.01791 -4.95988 Y16 1.27164 -0.00968 0.00000 -0.00521 -0.00521 1.26643 Z16 -0.63767 0.01109 0.00000 0.04125 0.05859 -0.57908 X17 -2.52082 -0.00747 0.00000 -0.02760 -0.03036 -2.55117 Y17 2.14375 -0.00706 0.00000 -0.01314 -0.01314 2.13060 Z17 0.68705 0.00506 0.00000 0.02042 0.03433 0.72138 X18 -3.72413 -0.00079 0.00000 -0.01008 -0.00802 -3.73215 Y18 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Z18 4.13059 -0.00447 0.00000 -0.03444 -0.01884 4.11175 X19 -0.41269 0.00255 0.00000 0.02157 0.02297 -0.38972 Y19 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z19 3.69115 -0.00190 0.00000 -0.05525 -0.04441 3.64675 X20 -2.49782 0.00109 0.00000 0.00758 0.00575 -2.49207 Y20 -4.09582 0.00169 0.00000 0.01021 0.01021 -4.08560 Z20 1.36944 -0.00269 0.00000 -0.00882 0.00501 1.37445 X21 -6.28963 -0.00757 0.00000 0.00586 -0.00009 -6.28972 Y21 -2.57753 -0.00334 0.00000 0.05454 0.05454 -2.52298 Z21 -1.39692 -0.00724 0.00000 -0.14248 -0.12325 -1.52017 X22 -6.28978 -0.00757 0.00000 0.00586 -0.00009 -6.28987 Y22 2.57717 0.00334 0.00000 -0.05454 -0.05454 2.52263 Z22 -1.39693 -0.00724 0.00000 -0.14247 -0.12324 -1.52018 X23 -2.49805 0.00109 0.00000 0.00758 0.00575 -2.49229 Y23 4.09568 -0.00169 0.00000 -0.01021 -0.01021 4.08547 Z23 1.36943 -0.00269 0.00000 -0.00882 0.00501 1.37444 Item Value Threshold Converged? Maximum Force 0.019800 0.000450 NO RMS Force 0.007512 0.000300 NO Maximum Displacement 0.123248 0.001800 NO RMS Displacement 0.035353 0.001200 NO Predicted change in Energy=-3.735625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C11H10O2|CAB14|17- Nov-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,1.107532,1.482233,-0.191604|C,-0.160 966,0.778775,-0.628064|C,-0.160923,-0.778785,-0.628062|C,1.107615,-1.4 82172,-0.191601|C,2.236028,-0.665582,0.348516|C,2.235991,0.665707,0.34 8515|H,-0.411901,1.152785,-1.650011|H,-0.411837,-1.152813,-1.650008|H, 3.071471,-1.255954,0.740472|H,3.071401,1.256127,0.740469|O,1.211571,-2 .687135,-0.273467|O,1.21142,2.687202,-0.273471|C,-1.178509,-0.000031,1 .42664|C,-1.333895,-1.134497,0.363577|C,-2.61514,-0.67307,-0.337437|C, -2.615178,0.672922,-0.337439|C,-1.333959,1.134423,0.363573|H,-1.970723 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EINSTEIN Job cpu time: 0 days 0 hours 17 minutes 36.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:56:28 2016.