Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023119/Gau-17368.inp" -scrdir="/home/scan-user-1/run/10023119/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17369. 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: ES64L-G09RevD.01 24-Apr-2013 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3093646.cx1b/rwf --------------------------------------------------------------- # 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 2.0182 -0.66936 -0.6703 C 2.01808 0.67018 -0.66979 C 0.79715 1.29571 -0.02788 C 0.79751 -1.29563 -0.02894 H 2.82329 -1.2751 -1.07802 H 2.82298 1.27648 -1.07706 H 0.8212 2.38926 -0.04992 H 0.82181 -2.38918 -0.05176 C 0.70225 -0.77779 1.43332 H 1.5492 -1.1692 2.00557 H -0.20656 -1.17774 1.89459 C 0.70227 0.7767 1.43391 H 1.54951 1.16765 2.00607 H -0.20627 1.17627 1.89607 C -0.42873 -0.77724 -0.82534 C -0.42863 0.77762 -0.82491 O -1.68591 -1.14499 -0.25693 O -1.68641 1.14503 -0.25685 C -2.2894 -0.00006 0.3093 H -2.1651 -0.00036 1.40468 H -3.35838 -0.00025 0.06396 H -0.40276 -1.18513 -1.84051 H -0.4025 1.18622 -1.83975 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 2.018197 -0.669357 -0.670304 2 6 0 2.018076 0.670183 -0.669788 3 6 0 0.797148 1.295705 -0.027877 4 6 0 0.797508 -1.295628 -0.028939 5 1 0 2.823292 -1.275101 -1.078022 6 1 0 2.822980 1.276482 -1.077055 7 1 0 0.821199 2.389264 -0.049920 8 1 0 0.821810 -2.389175 -0.051756 9 6 0 0.702245 -0.777790 1.433322 10 1 0 1.549196 -1.169195 2.005568 11 1 0 -0.206560 -1.177738 1.894585 12 6 0 0.702271 0.776696 1.433914 13 1 0 1.549506 1.167645 2.006074 14 1 0 -0.206268 1.176271 1.896070 15 6 0 -0.428728 -0.777244 -0.825335 16 6 0 -0.428633 0.777621 -0.824909 17 8 0 -1.685910 -1.144993 -0.256930 18 8 0 -1.686407 1.145032 -0.256847 19 6 0 -2.289401 -0.000059 0.309297 20 1 0 -2.165096 -0.000362 1.404676 21 1 0 -3.358378 -0.000245 0.063964 22 1 0 -0.402755 -1.185134 -1.840513 23 1 0 -0.402498 1.186216 -1.839748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339540 0.000000 3 C 2.401071 1.514593 0.000000 4 C 1.514479 2.401018 2.591333 0.000000 5 H 1.086894 2.144565 3.437602 2.281402 0.000000 6 H 2.144624 1.086893 2.281477 3.437562 2.551583 7 H 3.342580 2.184489 1.094046 3.685028 4.300342 8 H 2.184426 3.342557 3.685040 1.094055 2.510042 9 C 2.483693 2.872474 2.538403 1.554168 3.324606 10 H 2.762262 3.280349 3.282713 2.172611 3.338123 11 H 3.433169 3.865207 3.289561 2.173015 4.245689 12 C 2.872362 2.483596 1.554093 2.538412 3.875361 13 H 3.279824 2.761750 2.172418 3.282452 4.135358 14 H 3.865341 3.433287 2.173173 3.289910 4.902314 15 C 2.454204 2.847120 2.536894 1.551330 3.299598 16 C 2.846862 2.453974 1.551196 2.536799 3.853927 17 O 3.757328 4.145459 3.489276 2.498407 4.585196 18 O 4.145726 3.757552 2.498635 3.489785 5.183508 19 C 4.467995 4.467907 3.364443 3.364805 5.448855 20 H 4.717312 4.717198 3.536508 3.536946 5.716009 21 H 5.467579 5.467552 4.353885 4.354083 6.414237 22 H 2.737960 3.266990 3.298481 2.175923 3.316152 23 H 3.266575 2.737567 2.175779 3.298271 4.128441 6 7 8 9 10 6 H 0.000000 7 H 2.510063 0.000000 8 H 4.300344 4.778439 0.000000 9 C 3.875506 3.499198 2.194610 0.000000 10 H 4.135992 4.173445 2.500005 1.094527 0.000000 11 H 4.902240 4.190572 2.512642 1.094828 1.759281 12 C 3.324479 2.194603 3.499178 1.554486 2.197854 13 H 3.337554 2.499979 4.173149 2.197866 2.336840 14 H 4.245687 2.512751 4.190868 2.204061 2.931698 15 C 3.854187 3.491469 2.181878 2.525991 3.475604 16 C 3.299307 2.181761 3.491414 2.966108 3.964026 17 O 5.183265 4.338136 2.806910 2.948741 3.947834 18 O 4.585258 2.806959 4.338644 3.501367 4.576384 19 C 5.448667 3.938748 3.939273 3.289110 4.356494 20 H 5.715787 4.091958 4.092582 2.971003 3.939950 21 H 6.414136 4.815764 4.816051 4.355270 5.405604 22 H 4.128897 4.180982 2.479703 3.479217 4.313085 23 H 3.315653 2.479565 4.180821 3.973759 4.913606 11 12 13 14 15 11 H 0.000000 12 C 2.204088 0.000000 13 H 2.932067 1.094539 0.000000 14 H 2.354009 1.094848 1.759238 0.000000 15 C 2.758209 2.966158 3.963948 3.357343 0.000000 16 C 3.356843 2.526109 3.475574 2.759002 1.554865 17 O 2.611238 3.500750 4.575740 3.494713 1.427876 18 O 3.494834 2.949598 3.948728 2.612822 2.366449 19 C 2.870243 3.289105 4.356580 2.870722 2.313765 20 H 2.337111 2.970937 3.940075 2.337293 2.931121 21 H 3.830355 4.355373 5.405838 3.831005 3.158707 22 H 3.740255 3.973881 4.913565 4.424578 1.094365 23 H 4.424016 3.479236 4.312889 3.740981 2.210180 16 17 18 19 20 16 C 0.000000 17 O 2.366388 0.000000 18 O 1.428174 2.290025 0.000000 19 C 2.313799 1.412688 1.412570 0.000000 20 H 2.931145 2.073821 2.074061 1.102410 0.000000 21 H 3.158888 2.051967 2.051845 1.096768 1.794834 22 H 2.210097 2.038586 3.096035 3.096049 3.878245 23 H 1.094318 3.096287 2.038552 3.096134 3.878274 21 22 23 21 H 0.000000 22 H 3.710351 0.000000 23 H 3.710665 2.371350 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018197 -0.669357 -0.670304 2 6 0 2.018076 0.670183 -0.669788 3 6 0 0.797148 1.295705 -0.027877 4 6 0 0.797508 -1.295628 -0.028939 5 1 0 2.823292 -1.275101 -1.078022 6 1 0 2.822980 1.276482 -1.077055 7 1 0 0.821199 2.389264 -0.049920 8 1 0 0.821810 -2.389175 -0.051756 9 6 0 0.702245 -0.777790 1.433322 10 1 0 1.549196 -1.169195 2.005568 11 1 0 -0.206560 -1.177738 1.894585 12 6 0 0.702271 0.776696 1.433914 13 1 0 1.549506 1.167645 2.006074 14 1 0 -0.206268 1.176271 1.896070 15 6 0 -0.428728 -0.777244 -0.825335 16 6 0 -0.428633 0.777621 -0.824909 17 8 0 -1.685910 -1.144993 -0.256930 18 8 0 -1.686407 1.145032 -0.256847 19 6 0 -2.289401 -0.000059 0.309297 20 1 0 -2.165096 -0.000362 1.404676 21 1 0 -3.358378 -0.000245 0.063964 22 1 0 -0.402755 -1.185134 -1.840513 23 1 0 -0.402498 1.186216 -1.839748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110577 1.1809454 1.0822394 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8490233857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584880241 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-13 5.70D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15184 -19.15183 -10.27625 -10.23796 -10.23777 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18531 -10.18447 -10.18260 Alpha occ. eigenvalues -- -10.18242 -1.08210 -0.99182 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64162 -0.61845 -0.59221 Alpha occ. eigenvalues -- -0.58779 -0.52792 -0.50963 -0.49771 -0.48524 Alpha occ. eigenvalues -- -0.44841 -0.43788 -0.43324 -0.40531 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38606 -0.37599 -0.35192 -0.33604 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29994 -0.26217 -0.26131 Alpha occ. eigenvalues -- -0.23777 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13591 0.14068 0.14496 0.15472 0.17189 Alpha virt. eigenvalues -- 0.17329 0.17610 0.20200 0.20529 0.21060 Alpha virt. eigenvalues -- 0.22033 0.22375 0.22759 0.23990 0.24683 Alpha virt. eigenvalues -- 0.25520 0.28057 0.31697 0.34530 0.39847 Alpha virt. eigenvalues -- 0.42230 0.48772 0.50024 0.51631 0.53850 Alpha virt. eigenvalues -- 0.55201 0.55505 0.56425 0.59580 0.59594 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63526 0.64067 0.66709 Alpha virt. eigenvalues -- 0.67520 0.67868 0.71090 0.71148 0.76829 Alpha virt. eigenvalues -- 0.78473 0.80788 0.81101 0.82509 0.83157 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85262 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88022 0.89909 0.91606 0.92078 0.93404 Alpha virt. eigenvalues -- 0.94103 0.94859 0.96370 1.02705 1.03186 Alpha virt. eigenvalues -- 1.08790 1.10636 1.11235 1.16029 1.17459 Alpha virt. eigenvalues -- 1.19811 1.21360 1.25616 1.30453 1.33022 Alpha virt. eigenvalues -- 1.37339 1.39216 1.48483 1.48902 1.53231 Alpha virt. eigenvalues -- 1.58349 1.60911 1.62621 1.63879 1.67127 Alpha virt. eigenvalues -- 1.69918 1.71224 1.74343 1.76606 1.77141 Alpha virt. eigenvalues -- 1.78108 1.83563 1.83722 1.87126 1.90587 Alpha virt. eigenvalues -- 1.92548 1.93270 1.99701 2.01105 2.01487 Alpha virt. eigenvalues -- 2.02193 2.05135 2.05690 2.07274 2.09671 Alpha virt. eigenvalues -- 2.12512 2.12970 2.18752 2.21050 2.21583 Alpha virt. eigenvalues -- 2.24426 2.26296 2.31044 2.36655 2.37330 Alpha virt. eigenvalues -- 2.39144 2.41206 2.44097 2.46287 2.46855 Alpha virt. eigenvalues -- 2.48830 2.54472 2.57265 2.62362 2.66994 Alpha virt. eigenvalues -- 2.67635 2.69539 2.70678 2.72705 2.77725 Alpha virt. eigenvalues -- 2.82093 2.82558 2.86895 2.89875 2.92703 Alpha virt. eigenvalues -- 2.99058 3.15548 4.01820 4.17452 4.21424 Alpha virt. eigenvalues -- 4.26812 4.27424 4.41470 4.42806 4.56029 Alpha virt. eigenvalues -- 4.56461 4.71278 5.03146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978334 0.654513 -0.051465 0.345804 0.366290 -0.047062 2 C 0.654513 4.978528 0.345750 -0.051457 -0.047076 0.366285 3 C -0.051465 0.345750 5.070639 0.009546 0.005507 -0.041990 4 C 0.345804 -0.051457 0.009546 5.070755 -0.041993 0.005507 5 H 0.366290 -0.047076 0.005507 -0.041993 0.592981 -0.006582 6 H -0.047062 0.366285 -0.041990 0.005507 -0.006582 0.592962 7 H 0.006779 -0.035308 0.370088 -0.000012 -0.000131 -0.005885 8 H -0.035312 0.006780 -0.000013 0.370080 -0.005886 -0.000131 9 C -0.025724 -0.033387 -0.039833 0.345634 0.003486 -0.000175 10 H -0.004803 0.002122 0.001616 -0.030469 0.000493 -0.000003 11 H 0.005137 0.000880 0.001503 -0.033537 -0.000181 0.000019 12 C -0.033380 -0.025727 0.345666 -0.039851 -0.000176 0.003485 13 H 0.002124 -0.004811 -0.030485 0.001613 -0.000003 0.000494 14 H 0.000880 0.005137 -0.033515 0.001509 0.000019 -0.000181 15 C -0.033682 -0.017404 -0.048247 0.347017 0.002219 0.000008 16 C -0.017398 -0.033683 0.347009 -0.048254 0.000008 0.002219 17 O 0.002473 0.000846 -0.001101 -0.045151 -0.000051 0.000003 18 O 0.000845 0.002473 -0.045109 -0.001094 0.000003 -0.000051 19 C -0.000127 -0.000127 0.001048 0.001058 0.000001 0.000001 20 H -0.000111 -0.000111 0.002694 0.002694 0.000000 0.000000 21 H 0.000015 0.000015 -0.000425 -0.000425 0.000000 0.000000 22 H 0.002424 0.001582 0.003270 -0.063389 0.000333 0.000010 23 H 0.001578 0.002419 -0.063370 0.003268 0.000010 0.000335 7 8 9 10 11 12 1 C 0.006779 -0.035312 -0.025724 -0.004803 0.005137 -0.033380 2 C -0.035308 0.006780 -0.033387 0.002122 0.000880 -0.025727 3 C 0.370088 -0.000013 -0.039833 0.001616 0.001503 0.345666 4 C -0.000012 0.370080 0.345634 -0.030469 -0.033537 -0.039851 5 H -0.000131 -0.005886 0.003486 0.000493 -0.000181 -0.000176 6 H -0.005885 -0.000131 -0.000175 -0.000003 0.000019 0.003485 7 H 0.610112 0.000000 0.005163 -0.000145 -0.000134 -0.040584 8 H 0.000000 0.610127 -0.040584 -0.002394 -0.001200 0.005163 9 C 0.005163 -0.040584 5.086329 0.368598 0.362096 0.357686 10 H -0.000145 -0.002394 0.368598 0.591172 -0.035717 -0.030337 11 H -0.000134 -0.001200 0.362096 -0.035717 0.587371 -0.032820 12 C -0.040584 0.005163 0.357686 -0.030337 -0.032820 5.086264 13 H -0.002392 -0.000145 -0.030333 -0.010647 0.004164 0.368599 14 H -0.001204 -0.000134 -0.032826 0.004163 -0.010004 0.362097 15 C 0.005515 -0.036970 -0.025765 0.004505 -0.009882 -0.024548 16 C -0.036977 0.005516 -0.024560 0.000200 0.002526 -0.025769 17 O -0.000074 0.000842 -0.001616 0.000156 0.009448 0.000880 18 O 0.000841 -0.000074 0.000876 -0.000019 -0.000386 -0.001597 19 C -0.000361 -0.000360 0.000589 0.000016 -0.000487 0.000595 20 H 0.000073 0.000073 -0.001141 0.000023 0.000191 -0.001145 21 H -0.000002 -0.000002 0.000148 -0.000002 0.000120 0.000148 22 H -0.000168 -0.004990 0.006114 -0.000159 0.000255 0.000109 23 H -0.004990 -0.000168 0.000109 0.000008 -0.000040 0.006114 13 14 15 16 17 18 1 C 0.002124 0.000880 -0.033682 -0.017398 0.002473 0.000845 2 C -0.004811 0.005137 -0.017404 -0.033683 0.000846 0.002473 3 C -0.030485 -0.033515 -0.048247 0.347009 -0.001101 -0.045109 4 C 0.001613 0.001509 0.347017 -0.048254 -0.045151 -0.001094 5 H -0.000003 0.000019 0.002219 0.000008 -0.000051 0.000003 6 H 0.000494 -0.000181 0.000008 0.002219 0.000003 -0.000051 7 H -0.002392 -0.001204 0.005515 -0.036977 -0.000074 0.000841 8 H -0.000145 -0.000134 -0.036970 0.005516 0.000842 -0.000074 9 C -0.030333 -0.032826 -0.025765 -0.024560 -0.001616 0.000876 10 H -0.010647 0.004163 0.004505 0.000200 0.000156 -0.000019 11 H 0.004164 -0.010004 -0.009882 0.002526 0.009448 -0.000386 12 C 0.368599 0.362097 -0.024548 -0.025769 0.000880 -0.001597 13 H 0.591190 -0.035725 0.000199 0.004508 -0.000019 0.000155 14 H -0.035725 0.587415 0.002521 -0.009861 -0.000387 0.009410 15 C 0.000199 0.002521 4.895947 0.330846 0.227135 -0.032064 16 C 0.004508 -0.009861 0.330846 4.896124 -0.032077 0.227078 17 O -0.000019 -0.000387 0.227135 -0.032077 8.257492 -0.048541 18 O 0.000155 0.009410 -0.032064 0.227078 -0.048541 8.257422 19 C 0.000016 -0.000480 -0.057821 -0.057817 0.264136 0.264210 20 H 0.000023 0.000193 0.001990 0.001976 -0.053484 -0.053441 21 H -0.000002 0.000119 0.002848 0.002857 -0.033511 -0.033529 22 H 0.000008 -0.000040 0.375372 -0.036455 -0.042477 0.002698 23 H -0.000159 0.000253 -0.036430 0.375377 0.002701 -0.042465 19 20 21 22 23 1 C -0.000127 -0.000111 0.000015 0.002424 0.001578 2 C -0.000127 -0.000111 0.000015 0.001582 0.002419 3 C 0.001048 0.002694 -0.000425 0.003270 -0.063370 4 C 0.001058 0.002694 -0.000425 -0.063389 0.003268 5 H 0.000001 0.000000 0.000000 0.000333 0.000010 6 H 0.000001 0.000000 0.000000 0.000010 0.000335 7 H -0.000361 0.000073 -0.000002 -0.000168 -0.004990 8 H -0.000360 0.000073 -0.000002 -0.004990 -0.000168 9 C 0.000589 -0.001141 0.000148 0.006114 0.000109 10 H 0.000016 0.000023 -0.000002 -0.000159 0.000008 11 H -0.000487 0.000191 0.000120 0.000255 -0.000040 12 C 0.000595 -0.001145 0.000148 0.000109 0.006114 13 H 0.000016 0.000023 -0.000002 0.000008 -0.000159 14 H -0.000480 0.000193 0.000119 -0.000040 0.000253 15 C -0.057821 0.001990 0.002848 0.375372 -0.036430 16 C -0.057817 0.001976 0.002857 -0.036455 0.375377 17 O 0.264136 -0.053484 -0.033511 -0.042477 0.002701 18 O 0.264210 -0.053441 -0.033529 0.002698 -0.042465 19 C 4.642352 0.352746 0.373274 0.005705 0.005707 20 H 0.352746 0.701724 -0.073344 -0.000609 -0.000609 21 H 0.373274 -0.073344 0.617300 0.000243 0.000242 22 H 0.005705 -0.000609 0.000243 0.614964 -0.006023 23 H 0.005707 -0.000609 0.000242 -0.006023 0.614861 Mulliken charges: 1 1 C -0.118132 2 C -0.118240 3 C -0.148786 4 C -0.148852 5 H 0.130728 6 H 0.130731 7 H 0.129796 8 H 0.129782 9 C -0.280886 10 H 0.141622 11 H 0.150680 12 C -0.280873 13 H 0.141627 14 H 0.150644 15 C 0.126690 16 C 0.126607 17 O -0.507624 18 O -0.507641 19 C 0.206127 20 H 0.119595 21 H 0.143911 22 H 0.141223 23 H 0.141271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012595 2 C 0.012491 3 C -0.018990 4 C -0.019070 9 C 0.011416 12 C 0.011398 15 C 0.267913 16 C 0.267879 17 O -0.507624 18 O -0.507641 19 C 0.469633 APT charges: 1 1 C -0.029054 2 C -0.029135 3 C 0.045544 4 C 0.045529 5 H 0.006840 6 H 0.006842 7 H -0.046241 8 H -0.046263 9 C 0.072399 10 H -0.039034 11 H -0.023065 12 C 0.072431 13 H -0.039037 14 H -0.023125 15 C 0.439836 16 C 0.439772 17 O -0.690377 18 O -0.690375 19 C 0.840216 20 H -0.105426 21 H -0.075374 22 H -0.066505 23 H -0.066400 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022213 2 C -0.022292 3 C -0.000697 4 C -0.000735 9 C 0.010300 12 C 0.010270 15 C 0.373331 16 C 0.373372 17 O -0.690377 18 O -0.690375 19 C 0.659416 Electronic spatial extent (au): = 1323.8481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3968 Y= 0.0003 Z= 0.1119 Tot= 1.4012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4648 YY= -66.6803 ZZ= -63.4998 XY= 0.0020 XZ= -2.2604 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4168 YY= -1.7986 ZZ= 1.3818 XY= 0.0020 XZ= -2.2604 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0397 YYY= 0.0050 ZZZ= -2.8531 XYY= 8.7967 XXY= -0.0049 XXZ= 1.6206 XZZ= -5.9650 YZZ= -0.0003 YYZ= -2.2171 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4787 YYYY= -446.1602 ZZZZ= -383.3372 XXXY= 0.0167 XXXZ= -18.4098 YYYX= 0.0056 YYYZ= -0.0018 ZZZX= 7.7458 ZZZY= 0.0018 XXYY= -234.1509 XXZZ= -209.5871 YYZZ= -135.8129 XXYZ= 0.0009 YYXZ= -4.1000 ZZXY= -0.0043 N-N= 6.768490233857D+02 E-N=-2.518890574110D+03 KE= 4.960157989371D+02 Exact polarizability: 96.207 0.002 87.406 -6.491 0.003 78.987 Approx polarizability: 131.472 0.002 142.588 -10.742 0.008 114.207 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 --- -8.9659 -0.0002 0.0010 0.0012 2.4444 5.6800 Low frequencies --- 109.7145 161.2594 236.4233 Diagonal vibrational polarizability: 12.0217440 3.4810606 9.6971628 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 -- 109.7122 161.2561 236.4226 Red. masses -- 5.2726 2.3068 4.1901 Frc consts -- 0.0374 0.0353 0.1380 IR Inten -- 0.0544 7.8305 4.4647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 5 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 -0.07 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 11 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 12 6 0.07 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 13 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.31 0.00 -0.02 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 18 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 19 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 20 1 0.00 -0.43 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 23 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 4 5 6 A A A Frequencies -- 250.0817 349.9286 366.9710 Red. masses -- 1.8124 2.4552 4.5028 Frc consts -- 0.0668 0.1771 0.3573 IR Inten -- 0.0741 1.3549 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.09 0.00 0.13 0.03 0.17 0.01 2 6 0.01 -0.03 0.03 0.09 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 5 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 6 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 7 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 10 1 0.40 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 11 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 12 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 13 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 14 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 16 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 18 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 19 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 21 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 23 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.3011 489.1777 584.3791 Red. masses -- 4.5435 4.1548 4.1216 Frc consts -- 0.4226 0.5858 0.8293 IR Inten -- 0.4122 1.9389 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 5 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 6 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 7 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 10 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 11 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 12 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 13 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 16 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 17 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 18 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 19 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 23 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 10 11 12 A A A Frequencies -- 621.0734 638.8051 717.0594 Red. masses -- 3.7243 5.9237 1.5323 Frc consts -- 0.8464 1.4242 0.4642 IR Inten -- 0.3785 4.0549 37.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 5 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 7 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 10 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 11 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 12 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 13 1 -0.07 0.09 0.25 0.06 0.07 0.04 0.06 -0.05 -0.09 14 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 15 6 -0.05 -0.05 -0.12 -0.11 0.05 -0.21 -0.02 -0.01 -0.06 16 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 17 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 18 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 19 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 20 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 21 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 22 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 23 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 743.6302 793.4874 797.2133 Red. masses -- 9.8767 5.1410 3.9059 Frc consts -- 3.2179 1.9071 1.4626 IR Inten -- 0.2175 5.0894 0.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 -0.04 0.04 -0.01 0.07 0.11 0.01 0.08 -0.20 -0.02 5 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.17 0.15 0.10 6 1 -0.02 0.01 0.04 -0.15 -0.03 0.05 0.16 -0.15 0.11 7 1 -0.16 -0.04 -0.07 0.21 0.10 0.06 0.20 0.20 -0.04 8 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.19 -0.20 -0.04 9 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 10 1 0.02 0.00 -0.06 -0.09 -0.05 0.18 -0.08 -0.14 0.28 11 1 0.01 0.02 -0.01 -0.06 -0.07 -0.31 -0.07 0.02 0.05 12 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 13 1 0.02 0.00 -0.06 0.10 -0.06 -0.19 -0.07 0.13 0.28 14 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 0.12 0.17 0.00 -0.02 0.20 0.15 -0.03 -0.10 -0.18 16 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 17 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.05 0.03 18 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.02 19 6 -0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 0.04 20 1 -0.45 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 21 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 1 0.03 0.05 0.05 0.01 0.16 0.18 -0.17 -0.25 -0.13 23 1 0.03 -0.05 0.05 0.00 0.15 -0.18 -0.17 0.25 -0.13 16 17 18 A A A Frequencies -- 832.6813 835.1459 870.2548 Red. masses -- 1.5250 2.6292 2.1884 Frc consts -- 0.6230 1.0804 0.9765 IR Inten -- 7.4352 4.5495 7.1343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.03 0.10 4 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 5 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 6 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 7 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 8 1 0.00 0.05 0.07 -0.03 -0.11 -0.14 0.19 0.02 0.38 9 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 10 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 11 1 -0.19 0.34 -0.34 -0.01 0.15 0.33 0.11 -0.03 0.04 12 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 13 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 14 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.04 15 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 16 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.05 17 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 18 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 21 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 22 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 23 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 19 20 21 A A A Frequencies -- 952.1545 962.6819 964.1511 Red. masses -- 2.2762 2.4472 1.3987 Frc consts -- 1.2158 1.3362 0.7661 IR Inten -- 15.5929 0.2361 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 0.14 -0.04 -0.07 -0.10 0.00 -0.07 2 6 -0.07 0.02 0.08 0.14 0.04 -0.06 0.09 0.00 0.07 3 6 0.08 -0.05 0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 5 1 0.35 0.22 0.19 0.14 -0.05 -0.08 0.20 -0.08 0.62 6 1 -0.35 0.21 -0.19 0.13 0.05 -0.12 -0.20 -0.08 -0.62 7 1 0.25 -0.05 0.02 -0.41 0.12 0.24 -0.09 -0.01 0.04 8 1 -0.24 -0.05 -0.02 -0.41 -0.12 0.24 0.11 0.00 -0.05 9 6 -0.05 0.01 -0.02 0.02 0.08 -0.01 0.04 0.00 0.02 10 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 -0.04 0.02 0.15 11 1 0.03 0.06 0.18 -0.06 0.37 0.10 -0.03 0.00 -0.12 12 6 0.05 0.01 0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 13 1 -0.04 0.00 0.17 -0.08 0.07 0.03 0.05 0.02 -0.15 14 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.01 16 6 0.01 0.00 -0.12 -0.02 0.01 0.01 0.02 0.01 0.01 17 8 -0.01 0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 18 8 0.01 0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 19 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 20 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 21 1 0.00 -0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 23 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.2557 999.4832 1025.0718 Red. masses -- 2.7129 4.8987 4.5564 Frc consts -- 1.5579 2.8832 2.8209 IR Inten -- 37.1784 16.3861 10.7348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.11 -0.01 -0.01 -0.02 0.09 -0.09 -0.05 2 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 3 6 -0.05 -0.08 0.04 -0.03 0.01 0.02 -0.04 0.25 -0.01 4 6 0.05 -0.08 -0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 5 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 6 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 7 1 -0.20 -0.08 0.12 -0.29 0.02 -0.03 -0.11 0.25 -0.13 8 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 9 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 10 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 11 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 12 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 13 1 0.08 0.07 -0.23 0.00 0.06 -0.04 -0.01 -0.10 -0.08 14 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 15 6 -0.09 0.05 0.05 0.25 0.10 -0.12 -0.14 -0.08 -0.11 16 6 0.09 0.05 -0.05 0.25 -0.10 -0.12 0.14 -0.09 0.11 17 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 18 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 21 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 22 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 23 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.7467 1052.1584 1066.4078 Red. masses -- 2.4717 2.1492 3.1863 Frc consts -- 1.5442 1.4018 2.1349 IR Inten -- 8.1575 1.1113 11.3952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 4 6 0.08 -0.05 -0.07 0.01 0.05 -0.17 0.10 0.00 0.02 5 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.11 6 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.11 7 1 0.05 0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 8 1 0.05 -0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 9 6 -0.01 0.18 0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 10 1 0.01 0.36 0.14 0.01 0.12 0.09 0.12 0.06 -0.33 11 1 0.03 0.15 0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 12 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 0.12 0.00 0.01 13 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 14 1 0.03 -0.15 0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 15 6 -0.05 0.10 -0.01 0.06 -0.05 0.07 0.17 0.05 -0.07 16 6 -0.05 -0.10 -0.01 -0.06 -0.05 -0.07 -0.16 0.04 0.07 17 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 0.04 0.07 18 8 0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 0.04 -0.07 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 20 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.11 0.00 21 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.07 0.00 22 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 23 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 28 29 30 A A A Frequencies -- 1092.3637 1117.3926 1137.6567 Red. masses -- 2.8523 2.7836 2.2095 Frc consts -- 2.0053 2.0477 1.6848 IR Inten -- 24.1176 12.3506 131.9746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 4 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 5 1 0.18 0.17 0.06 0.03 0.08 -0.01 -0.13 -0.26 0.07 6 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.26 0.07 7 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 8 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 9 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 10 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.13 -0.06 11 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 12 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 13 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.06 14 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 15 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 16 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 17 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.04 -0.09 18 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.04 -0.09 19 6 -0.02 0.00 -0.01 0.00 -0.09 0.00 -0.07 0.00 0.19 20 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.41 0.00 0.22 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 23 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1154.9025 1169.3096 1190.9127 Red. masses -- 1.2862 1.0806 2.0029 Frc consts -- 1.0108 0.8705 1.6737 IR Inten -- 25.0526 8.0969 110.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 4 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 5 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 6 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 7 1 -0.25 -0.02 -0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 8 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 9 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.06 0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 11 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 0.04 0.03 12 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.06 0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 14 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 -0.04 0.03 15 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 16 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 17 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 18 8 0.02 0.01 -0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 19 6 0.02 0.00 0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 20 1 -0.28 0.00 0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 21 1 0.10 0.00 -0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 22 1 0.04 -0.23 0.11 0.06 -0.23 0.10 0.07 -0.18 0.08 23 1 0.04 0.23 0.11 0.06 0.23 0.10 0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.2446 1219.0585 1268.6101 Red. masses -- 1.2846 1.0615 1.1825 Frc consts -- 1.1049 0.9295 1.1213 IR Inten -- 3.2586 0.0103 0.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 5 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 6 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 7 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 8 1 0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 10 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 11 1 -0.02 0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 13 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 14 1 -0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 15 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 16 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 19 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.01 0.00 20 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 0.01 0.00 21 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 22 1 0.06 -0.05 0.02 -0.01 0.07 -0.03 -0.05 -0.15 0.03 23 1 0.06 0.05 0.02 0.01 0.07 0.03 0.05 -0.15 -0.03 37 38 39 A A A Frequencies -- 1289.1420 1303.3337 1326.0966 Red. masses -- 1.4870 1.6389 1.2621 Frc consts -- 1.4560 1.6402 1.3076 IR Inten -- 3.0062 0.6001 0.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 2 6 0.03 -0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 3 6 -0.11 -0.02 0.02 0.02 0.00 0.11 0.08 0.01 -0.01 4 6 -0.11 0.02 0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 5 1 0.08 0.14 -0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 6 1 0.08 -0.14 -0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 7 1 0.27 -0.03 -0.09 0.04 -0.02 -0.53 -0.33 0.02 0.14 8 1 0.27 0.03 -0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 9 6 0.04 -0.02 -0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 10 1 -0.03 0.30 0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 11 1 0.00 -0.10 -0.15 -0.02 -0.27 -0.17 0.01 -0.22 -0.15 12 6 0.04 0.02 -0.01 0.01 0.02 -0.09 0.01 0.01 0.01 13 1 -0.03 -0.30 0.31 -0.03 -0.09 0.05 0.00 0.21 -0.11 14 1 0.00 0.10 -0.15 0.02 -0.27 0.17 -0.01 -0.22 0.15 15 6 0.02 -0.06 -0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 16 6 0.02 0.06 -0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 17 8 -0.01 0.02 0.02 0.00 0.00 0.00 -0.02 0.02 0.02 18 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 22 1 0.19 0.29 -0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 23 1 0.19 -0.29 -0.16 0.11 0.23 0.04 -0.33 0.26 0.09 40 41 42 A A A Frequencies -- 1338.0951 1348.1655 1372.7325 Red. masses -- 1.3026 1.3190 1.6613 Frc consts -- 1.3742 1.4125 1.8445 IR Inten -- 0.7053 0.0024 0.3722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 0.02 -0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 0.05 -0.01 0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 -0.05 -0.01 -0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 5 1 0.13 0.22 -0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 6 1 -0.13 0.22 0.07 -0.07 0.15 0.04 0.03 -0.02 -0.03 7 1 -0.34 0.00 -0.04 0.13 0.00 0.35 0.47 0.04 0.00 8 1 0.34 0.00 0.04 -0.13 0.00 -0.35 0.47 -0.04 0.00 9 6 0.00 0.02 0.03 0.00 0.07 0.06 0.01 0.05 0.02 10 1 0.02 -0.05 -0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 11 1 -0.01 -0.15 -0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.19 12 6 0.00 0.02 -0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 13 1 -0.02 -0.05 0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 14 1 0.01 -0.15 0.12 0.00 -0.18 0.17 0.01 0.19 -0.19 15 6 0.01 0.07 -0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 16 6 -0.01 0.07 0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 17 8 0.02 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 18 8 -0.02 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 21 1 0.00 0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 1 -0.13 -0.43 0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.20 23 1 0.13 -0.43 -0.17 0.07 0.14 0.06 -0.06 0.34 0.19 43 44 45 A A A Frequencies -- 1379.7078 1394.5058 1397.2977 Red. masses -- 1.2493 1.4844 1.3174 Frc consts -- 1.4012 1.7007 1.5155 IR Inten -- 8.2771 0.2871 1.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 3 6 -0.02 -0.03 -0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 4 6 -0.02 0.03 -0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 5 1 0.00 0.02 0.00 0.10 0.25 -0.05 -0.02 -0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 0.25 0.05 -0.02 0.02 0.00 7 1 0.03 -0.03 0.22 0.12 0.00 -0.19 0.08 0.01 0.43 8 1 0.03 0.03 0.22 -0.12 0.00 0.19 0.08 -0.01 0.43 9 6 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 10 1 -0.02 0.20 0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 11 1 -0.01 0.13 0.10 -0.01 0.10 0.10 0.01 0.14 0.19 12 6 0.01 0.06 -0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 13 1 -0.02 -0.20 0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 14 1 -0.01 -0.13 0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 15 6 0.06 0.02 0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 16 6 0.06 -0.02 0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 17 8 0.01 -0.02 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 18 8 0.01 0.02 -0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 19 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.01 0.00 0.00 21 1 -0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 -0.03 22 1 -0.57 -0.06 0.04 0.51 -0.13 0.05 0.42 -0.14 0.08 23 1 -0.57 0.06 0.04 -0.52 -0.13 -0.05 0.42 0.14 0.08 46 47 48 A A A Frequencies -- 1410.5759 1457.4783 1523.1697 Red. masses -- 1.4989 1.2769 1.0745 Frc consts -- 1.7572 1.5981 1.4687 IR Inten -- 0.5752 9.2064 1.1318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 5 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 6 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 7 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 8 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 11 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 14 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 15 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 21 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 22 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 23 1 0.35 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9200 1590.0607 1688.5825 Red. masses -- 1.0979 1.0941 5.7203 Frc consts -- 1.5360 1.6298 9.6098 IR Inten -- 6.4742 4.8516 1.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 7 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 8 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 10 1 0.32 0.24 -0.27 0.05 0.04 -0.05 0.04 0.00 -0.05 11 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 12 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 13 1 0.32 -0.24 -0.27 0.05 -0.04 -0.05 0.04 0.00 -0.05 14 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 15 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 -0.11 0.00 0.02 0.70 0.00 -0.07 0.00 0.00 0.00 21 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 23 1 0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2985.5027 3066.5099 3070.6159 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6175 5.8768 6.0889 IR Inten -- 101.4882 16.5118 88.5912 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.40 0.17 -0.25 -0.03 0.01 -0.02 11 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.03 -0.01 -0.02 14 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.08 0.00 0.04 20 1 0.14 0.00 0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 21 1 -0.19 0.00 -0.07 0.00 0.00 0.00 -0.93 0.00 -0.23 22 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.12 23 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.11 55 56 57 A A A Frequencies -- 3073.7917 3076.2005 3087.4037 Red. masses -- 1.0873 1.0625 1.0870 Frc consts -- 6.0525 5.9239 6.1046 IR Inten -- 1.7853 34.0573 75.1319 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 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 0.01 8 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 0.29 0.01 9 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 -0.01 0.01 10 1 -0.05 0.02 -0.03 0.39 -0.17 0.24 -0.09 0.04 -0.06 11 1 0.05 0.02 -0.03 -0.40 -0.16 0.19 0.07 0.03 -0.04 12 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.01 13 1 0.06 0.03 0.04 0.38 0.16 0.24 -0.09 -0.04 -0.06 14 1 -0.06 0.02 0.03 -0.39 0.16 0.18 0.07 -0.03 -0.04 15 6 0.00 0.02 0.06 0.00 0.00 0.00 0.00 0.02 0.05 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.02 0.00 0.00 -0.06 0.00 -0.02 -0.15 0.00 -0.04 22 1 0.01 -0.26 -0.65 0.00 -0.01 -0.03 0.01 -0.23 -0.56 23 1 -0.01 -0.25 0.63 0.00 0.02 -0.04 0.01 0.24 -0.58 58 59 60 A A A Frequencies -- 3096.0630 3099.6594 3100.5949 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1332 6.2644 6.1610 IR Inten -- 81.2730 0.1384 5.6864 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.01 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 1 0.02 0.67 -0.01 0.00 -0.02 0.00 0.02 0.61 -0.01 8 1 -0.02 0.69 0.01 0.00 -0.03 0.00 0.02 -0.60 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 11 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 0.05 0.02 0.03 -0.37 -0.17 -0.25 0.09 0.04 0.06 14 1 -0.07 0.03 0.04 -0.43 0.19 0.22 -0.10 0.04 0.05 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 23 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 61 62 63 A A A Frequencies -- 3119.0573 3183.1062 3205.3936 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3382 6.4810 6.6690 IR Inten -- 41.3652 8.3906 31.6055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 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 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.39 -0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.408951528.217351667.59894 X 0.99994 0.00001 -0.01116 Y -0.00001 1.00000 -0.00003 Z 0.01116 0.00003 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01106 1.18095 1.08224 Zero-point vibrational energy 525853.9 (Joules/Mol) 125.68210 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.85 232.01 340.16 359.81 503.47 (Kelvin) 527.99 571.63 703.82 840.79 893.58 919.10 1031.69 1069.92 1141.65 1147.01 1198.04 1201.59 1252.10 1369.94 1385.08 1387.20 1420.44 1438.03 1474.85 1481.57 1513.82 1534.32 1571.67 1607.68 1636.83 1661.65 1682.37 1713.46 1738.39 1753.95 1825.24 1854.79 1875.20 1907.95 1925.22 1939.71 1975.05 1985.09 2006.38 2010.40 2029.50 2096.98 2191.50 2217.04 2287.74 2429.49 4295.47 4412.02 4417.93 4422.50 4425.96 4442.08 4454.54 4459.71 4461.06 4487.62 4579.77 4611.84 Zero-point correction= 0.200287 (Hartree/Particle) Thermal correction to Energy= 0.208330 Thermal correction to Enthalpy= 0.209274 Thermal correction to Gibbs Free Energy= 0.167574 Sum of electronic and zero-point Energies= -500.384593 Sum of electronic and thermal Energies= -500.376551 Sum of electronic and thermal Enthalpies= -500.375606 Sum of electronic and thermal Free Energies= -500.417306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.760 87.765 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.798 17.582 Vibration 1 0.606 1.941 3.274 Vibration 2 0.622 1.890 2.535 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.834782D-77 -77.078427 -177.479637 Total V=0 0.111450D+16 15.047079 34.647181 Vib (Bot) 0.209177D-90 -90.679486 -208.797233 Vib (Bot) 1 0.186692D+01 0.271127 0.624292 Vib (Bot) 2 0.125321D+01 0.098023 0.225706 Vib (Bot) 3 0.830709D+00 -0.080551 -0.185475 Vib (Bot) 4 0.780402D+00 -0.107682 -0.247947 Vib (Bot) 5 0.527274D+00 -0.277964 -0.640036 Vib (Bot) 6 0.497136D+00 -0.303525 -0.698892 Vib (Bot) 7 0.449502D+00 -0.347268 -0.799614 Vib (Bot) 8 0.339191D+00 -0.469555 -1.081191 Vib (Bot) 9 0.259615D+00 -0.585671 -1.348557 Vib (V=0) 0.279267D+02 1.446020 3.329584 Vib (V=0) 1 0.243272D+01 0.386092 0.889010 Vib (V=0) 2 0.184927D+01 0.267000 0.614790 Vib (V=0) 3 0.146958D+01 0.167192 0.384974 Vib (V=0) 4 0.142684D+01 0.154374 0.355460 Vib (V=0) 5 0.122665D+01 0.088720 0.204285 Vib (V=0) 6 0.120508D+01 0.081017 0.186550 Vib (V=0) 7 0.117235D+01 0.069057 0.159009 Vib (V=0) 8 0.110419D+01 0.043046 0.099116 Vib (V=0) 9 0.106338D+01 0.026689 0.061455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541352D+06 5.733480 13.201826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010095 -0.000006755 -0.000007875 2 6 -0.000029621 0.000032723 0.000013300 3 6 0.000044820 -0.000022077 -0.000018323 4 6 -0.000020196 0.000000735 0.000025741 5 1 -0.000002374 -0.000002045 -0.000001724 6 1 0.000000764 -0.000003525 -0.000000734 7 1 0.000000614 0.000005188 -0.000000526 8 1 0.000000507 0.000000076 -0.000004627 9 6 -0.000007668 0.000006785 -0.000028179 10 1 0.000004624 -0.000007041 -0.000000151 11 1 0.000004745 0.000003476 0.000007477 12 6 -0.000016977 -0.000006940 0.000018223 13 1 -0.000000308 -0.000001353 0.000003614 14 1 0.000004107 -0.000000324 -0.000012710 15 6 0.000091432 0.000005542 -0.000051218 16 6 -0.000093298 0.000037176 -0.000001520 17 8 -0.000072283 0.000037832 0.000037856 18 8 0.000063857 -0.000062415 0.000020518 19 6 -0.000006829 -0.000036245 -0.000065150 20 1 0.000027242 0.000024308 0.000060293 21 1 0.000003514 -0.000001854 -0.000027461 22 1 -0.000007909 0.000013917 0.000027328 23 1 0.000001142 -0.000017186 0.000005849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093298 RMS 0.000029117 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 --- 0.00233 0.00245 0.00468 0.00879 0.01000 Eigenvalues --- 0.01851 0.02473 0.03912 0.03941 0.04346 Eigenvalues --- 0.04584 0.04757 0.04825 0.04898 0.05103 Eigenvalues --- 0.05113 0.05517 0.05566 0.05932 0.06803 Eigenvalues --- 0.07079 0.07783 0.08004 0.08668 0.10335 Eigenvalues --- 0.10668 0.12378 0.12919 0.13732 0.15255 Eigenvalues --- 0.15575 0.16119 0.17442 0.17502 0.19078 Eigenvalues --- 0.20607 0.24206 0.26846 0.28445 0.34081 Eigenvalues --- 0.38159 0.38308 0.44018 0.48818 0.50745 Eigenvalues --- 0.52892 0.56870 0.59606 0.60203 0.62717 Eigenvalues --- 0.70204 0.74725 0.77010 0.77440 0.81287 Eigenvalues --- 0.84218 0.86389 0.89275 0.90384 0.91718 Eigenvalues --- 0.92544 0.94598 1.42661 Angle between quadratic step and forces= 78.85 degrees. Linear search not attempted -- first point. TrRot= 0.000065 -0.000004 0.000104 -0.000002 0.000031 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.81384 0.00001 0.00000 0.00004 0.00006 3.81390 Y1 -1.26490 -0.00001 0.00000 -0.00014 -0.00015 -1.26506 Z1 -1.26669 -0.00001 0.00000 -0.00012 -0.00013 -1.26682 X2 3.81361 -0.00003 0.00000 0.00013 0.00016 3.81377 Y2 1.26646 0.00003 0.00000 -0.00011 -0.00013 1.26633 Z2 -1.26572 0.00001 0.00000 -0.00021 -0.00022 -1.26594 X3 1.50639 0.00004 0.00000 0.00039 0.00046 1.50685 Y3 2.44853 -0.00002 0.00000 0.00001 0.00000 2.44853 Z3 -0.05268 -0.00002 0.00000 -0.00023 -0.00017 -0.05285 X4 1.50707 -0.00002 0.00000 -0.00001 0.00004 1.50711 Y4 -2.44838 0.00000 0.00000 0.00005 0.00004 -2.44835 Z4 -0.05469 0.00003 0.00000 0.00007 0.00013 -0.05456 X5 5.33525 0.00000 0.00000 -0.00012 -0.00012 5.33513 Y5 -2.40959 0.00000 0.00000 -0.00029 -0.00031 -2.40990 Z5 -2.03717 0.00000 0.00000 -0.00020 -0.00026 -2.03742 X6 5.33466 0.00000 0.00000 0.00020 0.00021 5.33487 Y6 2.41220 0.00000 0.00000 -0.00030 -0.00032 2.41188 Z6 -2.03534 0.00000 0.00000 -0.00034 -0.00040 -2.03574 X7 1.55184 0.00000 0.00000 0.00050 0.00058 1.55242 Y7 4.51505 0.00001 0.00000 0.00003 0.00002 4.51507 Z7 -0.09434 0.00000 0.00000 -0.00028 -0.00022 -0.09456 X8 1.55300 0.00000 0.00000 -0.00014 -0.00009 1.55290 Y8 -4.51489 0.00000 0.00000 0.00004 0.00003 -4.51485 Z8 -0.09780 0.00000 0.00000 0.00004 0.00010 -0.09771 X9 1.32705 -0.00001 0.00000 0.00016 0.00030 1.32736 Y9 -1.46981 0.00001 0.00000 0.00017 0.00016 -1.46965 Z9 2.70859 -0.00003 0.00000 -0.00005 0.00001 2.70860 X10 2.92756 0.00000 0.00000 0.00038 0.00056 2.92811 Y10 -2.20946 -0.00001 0.00000 0.00027 0.00026 -2.20920 Z10 3.78997 0.00000 0.00000 -0.00027 -0.00026 3.78972 X11 -0.39034 0.00000 0.00000 0.00038 0.00055 -0.38979 Y11 -2.22560 0.00000 0.00000 0.00015 0.00014 -2.22546 Z11 3.58025 0.00001 0.00000 0.00036 0.00047 3.58072 X12 1.32710 -0.00002 0.00000 -0.00006 0.00009 1.32719 Y12 1.46774 -0.00001 0.00000 0.00014 0.00013 1.46788 Z12 2.70970 0.00002 0.00000 -0.00015 -0.00009 2.70962 X13 2.92814 0.00000 0.00000 -0.00047 -0.00028 2.92786 Y13 2.20653 0.00000 0.00000 0.00034 0.00033 2.20686 Z13 3.79093 0.00000 0.00000 0.00032 0.00034 3.79127 X14 -0.38979 0.00000 0.00000 -0.00044 -0.00026 -0.39005 Y14 2.22283 0.00000 0.00000 0.00006 0.00006 2.22289 Z14 3.58305 -0.00001 0.00000 -0.00091 -0.00079 3.58226 X15 -0.81018 0.00009 0.00000 0.00021 0.00022 -0.80996 Y15 -1.46878 0.00001 0.00000 0.00016 0.00016 -1.46862 Z15 -1.55966 -0.00005 0.00000 0.00006 0.00019 -1.55947 X16 -0.81000 -0.00009 0.00000 -0.00014 -0.00012 -0.81012 Y16 1.46949 0.00004 0.00000 0.00011 0.00011 1.46960 Z16 -1.55885 0.00000 0.00000 0.00028 0.00041 -1.55844 X17 -3.18591 -0.00007 0.00000 0.00004 0.00008 -3.18583 Y17 -2.16372 0.00004 0.00000 -0.00001 -0.00001 -2.16373 Z17 -0.48553 0.00004 0.00000 0.00018 0.00038 -0.48515 X18 -3.18685 0.00006 0.00000 0.00072 0.00078 -3.18607 Y18 2.16380 -0.00006 0.00000 -0.00009 -0.00009 2.16371 Z18 -0.48537 0.00002 0.00000 0.00152 0.00172 -0.48365 X19 -4.32634 -0.00001 0.00000 -0.00051 -0.00043 -4.32677 Y19 -0.00011 -0.00004 0.00000 -0.00034 -0.00033 -0.00044 Z19 0.58449 -0.00007 0.00000 -0.00031 -0.00008 0.58441 X20 -4.09144 0.00003 0.00000 -0.00212 -0.00197 -4.09341 Y20 -0.00068 0.00002 0.00000 -0.00047 -0.00046 -0.00114 Z20 2.65445 0.00006 0.00000 0.00007 0.00030 2.65475 X21 -6.34641 0.00000 0.00000 -0.00009 -0.00002 -6.34643 Y21 -0.00046 0.00000 0.00000 0.00005 0.00007 -0.00039 Z21 0.12087 -0.00003 0.00000 -0.00230 -0.00201 0.11887 X22 -0.76110 -0.00001 0.00000 0.00001 -0.00004 -0.76114 Y22 -2.23958 0.00001 0.00000 0.00030 0.00030 -2.23928 Z22 -3.47807 0.00003 0.00000 0.00011 0.00023 -3.47783 X23 -0.76061 0.00000 0.00000 -0.00072 -0.00076 -0.76137 Y23 2.24162 -0.00002 0.00000 -0.00002 -0.00003 2.24160 Z23 -3.47662 0.00001 0.00000 0.00022 0.00035 -3.47627 Item Value Threshold Converged? 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 41 minutes 46.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 16:48:54 2016.