Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87750/Gau-17721.inp" -scrdir="/home/scan-user-1/run/87750/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17722. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6483401.cx1b/rwf ----------------------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity temperature=0.0001 ----------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100/1,3; 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=-5,116=1,140=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 -1.03346 0.77905 1.44415 C -1.41019 1.36698 0.10017 C -1.41024 -1.36697 0.10018 C -1.03347 -0.77904 1.44415 H -0.0784 1.18344 1.79051 H -1.78116 1.14075 2.16217 H -0.07841 -1.18345 1.7905 H -1.78116 -1.14073 2.16219 H -1.28451 -2.44212 -0.00385 H -1.28445 2.44213 -0.00386 C -2.33357 -0.70166 -0.70056 H -2.87143 -1.23993 -1.47776 C -2.33355 0.70169 -0.70057 H -2.8714 1.23996 -1.47777 O 2.03529 -0.00001 0.40772 C 1.48597 1.13858 -0.19412 O 1.87704 2.24257 0.07682 C 1.48596 -1.13859 -0.19413 O 1.87701 -2.24259 0.07681 C 0.4132 0.69909 -1.11332 H 0.12658 1.33979 -1.93433 C 0.4132 -0.69909 -1.11333 H 0.12655 -1.33978 -1.93433 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 -1.033461 0.779047 1.444146 2 6 0 -1.410190 1.366976 0.100166 3 6 0 -1.410238 -1.366968 0.100182 4 6 0 -1.033473 -0.779040 1.444150 5 1 0 -0.078398 1.183444 1.790513 6 1 0 -1.781161 1.140751 2.162169 7 1 0 -0.078410 -1.183451 1.790500 8 1 0 -1.781164 -1.140730 2.162191 9 1 0 -1.284511 -2.442123 -0.003846 10 1 0 -1.284451 2.442130 -0.003857 11 6 0 -2.333566 -0.701659 -0.700561 12 1 0 -2.871429 -1.239927 -1.477757 13 6 0 -2.333548 0.701688 -0.700566 14 1 0 -2.871398 1.239964 -1.477765 15 8 0 2.035288 -0.000011 0.407717 16 6 0 1.485974 1.138575 -0.194116 17 8 0 1.877036 2.242572 0.076818 18 6 0 1.485959 -1.138592 -0.194128 19 8 0 1.877013 -2.242592 0.076805 20 6 0 0.413195 0.699092 -1.113315 21 1 0 0.126582 1.339791 -1.934331 22 6 0 0.413198 -0.699088 -1.113326 23 1 0 0.126552 -1.339784 -1.934331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514552 0.000000 3 C 2.559996 2.733944 0.000000 4 C 1.558087 2.559999 1.514550 0.000000 5 H 1.093459 2.159775 3.337007 2.209860 0.000000 6 H 1.097926 2.107286 3.267725 2.181785 1.743374 7 H 2.209860 3.336996 2.159773 1.093459 2.366895 8 H 2.181786 3.267745 2.107285 1.097927 2.905054 9 H 3.540571 3.812591 1.087468 2.219360 4.221276 10 H 2.219359 1.087468 3.812594 3.540572 2.501723 11 C 2.912479 2.402715 1.391532 2.509186 3.852901 12 H 3.998987 3.379498 2.154324 3.482534 4.935113 13 C 2.509183 1.391535 2.402714 2.912483 3.394593 14 H 3.482531 2.154328 3.379497 3.998991 4.299498 15 O 3.331417 3.719484 3.719516 3.331422 2.789329 16 C 3.026667 2.920023 3.840885 3.564937 2.527454 17 O 3.533056 3.401921 4.882161 4.412573 2.807530 18 C 3.564935 3.840854 2.920057 3.026676 3.431889 19 O 4.412571 4.882134 3.401953 3.533065 4.300948 20 C 2.939356 2.289834 3.010994 3.289126 2.984707 21 H 3.615832 2.549821 3.718549 4.153228 3.733755 22 C 3.289129 3.010968 2.289887 2.939376 3.495408 23 H 4.153213 3.718508 2.549844 3.615830 4.503681 6 7 8 9 10 6 H 0.000000 7 H 2.905067 0.000000 8 H 2.281481 1.743373 0.000000 9 H 4.216073 2.501722 2.575268 0.000000 10 H 2.575262 4.221266 4.216085 4.884253 0.000000 11 C 3.448891 3.394589 2.948437 2.148288 3.386657 12 H 4.483902 4.299494 3.801018 2.477095 4.271817 13 C 2.948416 3.852896 3.448914 3.386657 2.148289 14 H 3.800997 4.935107 4.483926 4.271816 2.477097 15 O 4.352554 2.789326 4.352554 4.141782 4.141752 16 C 4.028183 3.431880 4.628348 4.531356 3.067688 17 O 4.352597 4.300943 5.401661 5.652279 3.168806 18 C 4.628349 2.527451 4.028193 3.067720 4.531329 19 O 5.401665 2.807527 4.352608 3.168841 5.652255 20 C 3.967248 3.495395 4.350758 3.739032 2.674150 21 H 4.523319 4.503680 5.154995 4.474464 2.633039 22 C 4.350757 2.984710 3.967277 2.674198 3.739008 23 H 5.154972 3.733740 4.523328 2.633063 4.474431 11 12 13 14 15 11 C 0.000000 12 H 1.087687 0.000000 13 C 1.403347 2.159447 0.000000 14 H 2.159447 2.479891 1.087687 0.000000 15 O 4.561521 5.400766 4.561513 5.400754 0.000000 16 C 4.269875 5.127569 3.877642 4.543647 1.400117 17 O 5.196343 6.090355 4.550568 5.096035 2.272381 18 C 3.877648 4.543655 4.269865 5.127554 1.400124 19 O 4.550577 5.096048 5.196337 6.090344 2.272383 20 C 3.110814 3.831627 2.777583 3.348719 2.330980 21 H 3.426665 3.981391 2.825171 3.034189 3.305059 22 C 2.777606 3.348745 3.110813 3.831620 2.330978 23 H 2.825168 3.034192 3.426642 3.981364 3.305065 16 17 18 19 20 16 C 0.000000 17 O 1.202141 0.000000 18 C 2.277167 3.414473 0.000000 19 O 3.414469 4.485164 1.202141 0.000000 20 C 1.479502 2.437535 2.317932 3.494661 0.000000 21 H 2.217382 2.814929 3.319427 4.465663 1.080143 22 C 2.317930 3.494657 1.479495 2.437534 1.398180 23 H 3.319434 4.465668 2.217380 2.814932 2.216584 21 22 23 21 H 0.000000 22 C 2.216580 0.000000 23 H 2.679575 1.080142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033461 -0.779047 1.444146 2 6 0 1.410190 -1.366976 0.100166 3 6 0 1.410238 1.366968 0.100182 4 6 0 1.033473 0.779040 1.444150 5 1 0 0.078398 -1.183444 1.790513 6 1 0 1.781161 -1.140751 2.162169 7 1 0 0.078410 1.183451 1.790500 8 1 0 1.781164 1.140730 2.162191 9 1 0 1.284511 2.442123 -0.003846 10 1 0 1.284452 -2.442130 -0.003857 11 6 0 2.333566 0.701660 -0.700561 12 1 0 2.871429 1.239928 -1.477757 13 6 0 2.333548 -0.701687 -0.700566 14 1 0 2.871398 -1.239963 -1.477765 15 8 0 -2.035288 0.000011 0.407717 16 6 0 -1.485974 -1.138575 -0.194116 17 8 0 -1.877035 -2.242572 0.076818 18 6 0 -1.485959 1.138592 -0.194128 19 8 0 -1.877013 2.242592 0.076805 20 6 0 -0.413195 -0.699092 -1.113315 21 1 0 -0.126582 -1.339791 -1.934331 22 6 0 -0.413198 0.699088 -1.113326 23 1 0 -0.126552 1.339784 -1.934331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960690 0.8578444 0.6607390 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 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2259751412 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= 7.72D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.679310604 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.01D-12 4.37D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.92D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20309 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22484 -10.22429 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57092 Alpha occ. eigenvalues -- -0.53393 -0.50653 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45477 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37150 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07838 -0.05184 0.03434 0.04518 0.07076 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11365 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15050 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19717 0.21326 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27926 0.32360 0.32748 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44885 0.45775 0.46688 Alpha virt. eigenvalues -- 0.49415 0.51150 0.52326 0.53599 0.54194 Alpha virt. eigenvalues -- 0.55996 0.57676 0.58961 0.60040 0.60786 Alpha virt. eigenvalues -- 0.61610 0.63705 0.64182 0.64841 0.67740 Alpha virt. eigenvalues -- 0.69902 0.69972 0.73260 0.76279 0.76494 Alpha virt. eigenvalues -- 0.77492 0.79628 0.80067 0.80883 0.82090 Alpha virt. eigenvalues -- 0.82591 0.83831 0.84021 0.85384 0.86170 Alpha virt. eigenvalues -- 0.86520 0.88675 0.89328 0.91074 0.93351 Alpha virt. eigenvalues -- 0.94482 0.97574 0.98522 0.99975 1.00654 Alpha virt. eigenvalues -- 1.03268 1.07049 1.07700 1.10070 1.10354 Alpha virt. eigenvalues -- 1.13344 1.16483 1.17542 1.21534 1.22903 Alpha virt. eigenvalues -- 1.24034 1.27621 1.33203 1.35509 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39721 1.43776 1.47166 1.47357 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51635 1.60109 1.62373 Alpha virt. eigenvalues -- 1.68574 1.70753 1.71628 1.73498 1.76197 Alpha virt. eigenvalues -- 1.77186 1.78514 1.80425 1.80973 1.83293 Alpha virt. eigenvalues -- 1.84658 1.85172 1.85186 1.87106 1.89820 Alpha virt. eigenvalues -- 1.94874 1.95142 1.95994 1.98229 1.98769 Alpha virt. eigenvalues -- 2.04132 2.04613 2.06716 2.09127 2.09881 Alpha virt. eigenvalues -- 2.14587 2.15959 2.22477 2.22939 2.25716 Alpha virt. eigenvalues -- 2.25854 2.28498 2.29272 2.30859 2.36275 Alpha virt. eigenvalues -- 2.36518 2.40350 2.42293 2.44878 2.50044 Alpha virt. eigenvalues -- 2.52777 2.55809 2.58307 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65735 2.65983 2.67467 2.69522 2.70057 Alpha virt. eigenvalues -- 2.72323 2.81567 2.82333 2.90348 2.91233 Alpha virt. eigenvalues -- 2.99705 3.02480 3.09370 3.14510 3.23544 Alpha virt. eigenvalues -- 4.04709 4.11118 4.12113 4.20147 4.28970 Alpha virt. eigenvalues -- 4.29812 4.37608 4.39951 4.48863 4.55256 Alpha virt. eigenvalues -- 4.58738 4.73830 4.97452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081298 0.381319 -0.033563 0.321548 0.360077 0.376800 2 C 0.381319 4.979889 -0.022537 -0.033563 -0.031154 -0.038413 3 C -0.033563 -0.022537 4.979880 0.381320 0.001460 0.001986 4 C 0.321548 -0.033563 0.381320 5.081299 -0.026258 -0.032821 5 H 0.360077 -0.031154 0.001460 -0.026258 0.544383 -0.035928 6 H 0.376800 -0.038413 0.001986 -0.032821 -0.035928 0.572294 7 H -0.026258 0.001460 -0.031154 0.360076 -0.008523 0.003824 8 H -0.032821 0.001986 -0.038414 0.376800 0.003824 -0.012203 9 H 0.004811 0.000206 0.364978 -0.045516 -0.000129 -0.000103 10 H -0.045516 0.364978 0.000206 0.004811 -0.000897 -0.000816 11 C -0.029364 -0.039110 0.538642 -0.031793 0.000809 0.001709 12 H -0.000145 0.005577 -0.048881 0.005147 0.000014 -0.000004 13 C -0.031793 0.538636 -0.039110 -0.029365 0.003527 -0.006091 14 H 0.005147 -0.048881 0.005577 -0.000145 -0.000168 -0.000045 15 O 0.001223 -0.001351 -0.001351 0.001223 -0.000011 0.000040 16 C -0.004088 -0.001998 -0.000145 0.000598 0.008007 0.000185 17 O -0.003727 -0.000621 0.000013 0.000025 0.004267 -0.000022 18 C 0.000598 -0.000145 -0.001997 -0.004088 -0.000194 -0.000059 19 O 0.000025 0.000013 -0.000622 -0.003727 -0.000013 -0.000001 20 C -0.004686 0.099311 -0.016559 -0.009505 -0.008262 0.001871 21 H 0.000909 -0.010213 0.000916 0.000096 0.000149 -0.000035 22 C -0.009506 -0.016560 0.099305 -0.004684 0.000916 0.000118 23 H 0.000096 0.000916 -0.010211 0.000909 -0.000022 0.000005 7 8 9 10 11 12 1 C -0.026258 -0.032821 0.004811 -0.045516 -0.029364 -0.000145 2 C 0.001460 0.001986 0.000206 0.364978 -0.039110 0.005577 3 C -0.031154 -0.038414 0.364978 0.000206 0.538642 -0.048881 4 C 0.360076 0.376800 -0.045516 0.004811 -0.031793 0.005147 5 H -0.008523 0.003824 -0.000129 -0.000897 0.000809 0.000014 6 H 0.003824 -0.012203 -0.000103 -0.000816 0.001709 -0.000004 7 H 0.544383 -0.035928 -0.000897 -0.000129 0.003527 -0.000168 8 H -0.035928 0.572295 -0.000816 -0.000103 -0.006090 -0.000045 9 H -0.000897 -0.000816 0.562702 -0.000003 -0.039221 -0.006821 10 H -0.000129 -0.000103 -0.000003 0.562702 0.006563 -0.000125 11 C 0.003527 -0.006090 -0.039221 0.006563 4.899007 0.370494 12 H -0.000168 -0.000045 -0.006821 -0.000125 0.370494 0.585908 13 C 0.000809 0.001709 0.006563 -0.039220 0.515013 -0.047980 14 H 0.000014 -0.000004 -0.000125 -0.006821 -0.047980 -0.006807 15 O -0.000011 0.000040 0.000042 0.000042 -0.000002 0.000000 16 C -0.000194 -0.000059 -0.000007 -0.000330 0.000412 0.000006 17 O -0.000013 -0.000001 0.000000 0.002159 0.000003 0.000000 18 C 0.008006 0.000185 -0.000330 -0.000007 0.000631 -0.000021 19 O 0.004267 -0.000022 0.002159 0.000000 0.000156 -0.000001 20 C 0.000916 0.000118 0.001324 -0.011827 -0.028570 -0.000162 21 H -0.000022 0.000005 -0.000033 -0.000684 -0.000015 -0.000002 22 C -0.008262 0.001871 -0.011825 0.001324 -0.010284 0.000793 23 H 0.000149 -0.000035 -0.000684 -0.000033 -0.004734 0.000774 13 14 15 16 17 18 1 C -0.031793 0.005147 0.001223 -0.004088 -0.003727 0.000598 2 C 0.538636 -0.048881 -0.001351 -0.001998 -0.000621 -0.000145 3 C -0.039110 0.005577 -0.001351 -0.000145 0.000013 -0.001997 4 C -0.029365 -0.000145 0.001223 0.000598 0.000025 -0.004088 5 H 0.003527 -0.000168 -0.000011 0.008007 0.004267 -0.000194 6 H -0.006091 -0.000045 0.000040 0.000185 -0.000022 -0.000059 7 H 0.000809 0.000014 -0.000011 -0.000194 -0.000013 0.008006 8 H 0.001709 -0.000004 0.000040 -0.000059 -0.000001 0.000185 9 H 0.006563 -0.000125 0.000042 -0.000007 0.000000 -0.000330 10 H -0.039220 -0.006821 0.000042 -0.000330 0.002159 -0.000007 11 C 0.515013 -0.047980 -0.000002 0.000412 0.000003 0.000631 12 H -0.047980 -0.006807 0.000000 0.000006 0.000000 -0.000021 13 C 4.899015 0.370494 -0.000002 0.000631 0.000156 0.000412 14 H 0.370494 0.585907 0.000000 -0.000021 -0.000001 0.000006 15 O -0.000002 0.000000 8.376269 0.209013 -0.063865 0.209009 16 C 0.000631 -0.000021 0.209013 4.324285 0.590893 -0.024482 17 O 0.000156 -0.000001 -0.063865 0.590893 7.998570 -0.000007 18 C 0.000412 0.000006 0.209009 -0.024482 -0.000007 4.324281 19 O 0.000003 0.000000 -0.063866 -0.000007 -0.000030 0.590894 20 C -0.010286 0.000793 -0.098217 0.327283 -0.074047 -0.029145 21 H -0.004734 0.000774 0.002657 -0.029696 0.000192 0.004088 22 C -0.028571 -0.000162 -0.098216 -0.029145 0.003829 0.327291 23 H -0.000015 -0.000002 0.002657 0.004088 -0.000034 -0.029697 19 20 21 22 23 1 C 0.000025 -0.004686 0.000909 -0.009506 0.000096 2 C 0.000013 0.099311 -0.010213 -0.016560 0.000916 3 C -0.000622 -0.016559 0.000916 0.099305 -0.010211 4 C -0.003727 -0.009505 0.000096 -0.004684 0.000909 5 H -0.000013 -0.008262 0.000149 0.000916 -0.000022 6 H -0.000001 0.001871 -0.000035 0.000118 0.000005 7 H 0.004267 0.000916 -0.000022 -0.008262 0.000149 8 H -0.000022 0.000118 0.000005 0.001871 -0.000035 9 H 0.002159 0.001324 -0.000033 -0.011825 -0.000684 10 H 0.000000 -0.011827 -0.000684 0.001324 -0.000033 11 C 0.000156 -0.028570 -0.000015 -0.010284 -0.004734 12 H -0.000001 -0.000162 -0.000002 0.000793 0.000774 13 C 0.000003 -0.010286 -0.004734 -0.028571 -0.000015 14 H 0.000000 0.000793 0.000774 -0.000162 -0.000002 15 O -0.063866 -0.098217 0.002657 -0.098216 0.002657 16 C -0.000007 0.327283 -0.029696 -0.029145 0.004088 17 O -0.000030 -0.074047 0.000192 0.003829 -0.000034 18 C 0.590894 -0.029145 0.004088 0.327291 -0.029697 19 O 7.998569 0.003829 -0.000034 -0.074046 0.000192 20 C 0.003829 5.385662 0.365862 0.356655 -0.031294 21 H -0.000034 0.365862 0.528280 -0.031294 -0.002776 22 C -0.074046 0.356655 -0.031294 5.385652 0.365862 23 H 0.000192 -0.031294 -0.002776 0.365862 0.528279 Mulliken charges: 1 1 C -0.312385 2 C -0.129745 3 C -0.129740 4 C -0.312387 5 H 0.184128 6 H 0.167707 7 H 0.184129 8 H 0.167707 9 H 0.163726 10 H 0.163726 11 C -0.099802 12 H 0.142449 13 C -0.099800 14 H 0.142449 15 O -0.475324 16 C 0.624772 17 O -0.457738 18 C 0.624770 19 O -0.457738 20 C -0.221066 21 H 0.175611 22 C -0.221061 23 H 0.175610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039451 2 C 0.033981 3 C 0.033986 4 C 0.039449 11 C 0.042647 13 C 0.042649 15 O -0.475324 16 C 0.624772 17 O -0.457738 18 C 0.624770 19 O -0.457738 20 C -0.045455 22 C -0.045451 APT charges: 1 1 C 0.047599 2 C 0.073615 3 C 0.073637 4 C 0.047592 5 H 0.012588 6 H -0.011309 7 H 0.012590 8 H -0.011308 9 H 0.003842 10 H 0.003843 11 C -0.068581 12 H 0.031972 13 C -0.068575 14 H 0.031973 15 O -0.751526 16 C 1.096894 17 O -0.700629 18 C 1.096914 19 O -0.700635 20 C -0.129932 21 H 0.019702 22 C -0.129977 23 H 0.019709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048878 2 C 0.077458 3 C 0.077479 4 C 0.048874 11 C -0.036609 13 C -0.036602 15 O -0.751526 16 C 1.096894 17 O -0.700629 18 C 1.096914 19 O -0.700635 20 C -0.110230 22 C -0.110267 Electronic spatial extent (au): = 1897.6210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0000 Z= -1.6304 Tot= 5.5500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4239 YY= -81.7942 ZZ= -68.4238 XY= 0.0001 XZ= 1.7941 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2099 YY= -4.5802 ZZ= 8.7902 XY= 0.0001 XZ= 1.7941 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6218 YYY= -0.0003 ZZZ= 0.8627 XYY= 26.9308 XXY= 0.0003 XXZ= -10.7921 XZZ= -0.2230 YZZ= 0.0000 YYZ= -4.0746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5750 YYYY= -844.8651 ZZZZ= -410.7926 XXXY= -0.0002 XXXZ= -8.2887 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= -4.1905 ZZZY= 0.0001 XXYY= -374.6502 XXZZ= -253.5664 YYZZ= -189.1556 XXYZ= 0.0002 YYXZ= -0.9535 ZZXY= 0.0000 N-N= 8.142259751412D+02 E-N=-3.055804496097D+03 KE= 6.071046148842D+02 Exact polarizability: 125.206 0.000 122.733 -4.397 0.000 86.854 Approx polarizability: 224.906 -0.002 242.495 -7.472 0.001 134.556 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 --- -449.2375 -14.1804 -11.7766 -0.0011 -0.0010 -0.0006 Low frequencies --- 3.2988 53.3812 108.9267 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1208386 16.4990889 7.6528080 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 -- -449.2374 53.2506 108.9218 Red. masses -- 7.7841 4.6184 5.8939 Frc consts -- 0.9256 0.0077 0.0412 IR Inten -- 5.4451 0.4091 0.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.26 -0.02 0.11 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.26 -0.02 -0.11 4 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 5 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.05 6 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 7 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.05 8 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 9 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 10 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 11 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 12 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 13 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 0.12 0.09 0.05 14 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 16 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 17 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 18 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 19 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 20 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 -0.01 21 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 22 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.01 23 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 4 5 6 A A A Frequencies -- 135.9443 161.3947 181.6879 Red. masses -- 8.0448 6.4484 13.8870 Frc consts -- 0.0876 0.0990 0.2701 IR Inten -- 5.7158 0.2087 0.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.01 0.06 -0.06 -0.11 0.00 0.00 2 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 4 6 0.25 0.00 0.05 -0.01 0.06 0.06 -0.11 0.00 0.00 5 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 6 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 7 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 8 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 9 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 10 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 11 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 12 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 13 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 14 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 15 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 16 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 17 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 18 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 19 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 20 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 21 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 22 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 23 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 7 8 9 A A A Frequencies -- 223.7743 238.1217 364.2467 Red. masses -- 1.8679 3.7383 3.1214 Frc consts -- 0.0551 0.1249 0.2440 IR Inten -- 0.0025 2.1630 2.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 5 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 6 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 7 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 8 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 9 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 10 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 11 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 12 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 13 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 14 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 15 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 16 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 17 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 18 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 19 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 20 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 21 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 22 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 23 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8803 414.3616 528.0835 Red. masses -- 9.8433 5.9003 3.6645 Frc consts -- 0.9601 0.5969 0.6021 IR Inten -- 7.9802 0.1994 0.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 2 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 4 6 0.04 0.00 -0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 5 1 0.08 0.00 0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 6 1 0.12 0.01 -0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 7 1 0.08 0.00 0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 8 1 0.12 -0.01 -0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 9 1 -0.12 -0.01 -0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 10 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 11 6 0.06 0.00 0.08 0.07 0.00 0.10 0.21 0.13 0.03 12 1 0.18 -0.01 0.15 0.15 0.04 0.18 0.48 0.07 0.18 13 6 0.06 0.00 0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 14 1 0.18 0.01 0.15 -0.15 0.04 -0.18 -0.48 0.07 -0.18 15 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 16 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 -0.01 0.00 0.02 17 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 18 6 -0.07 0.02 0.10 0.13 -0.07 0.11 0.01 0.00 -0.02 19 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 20 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 21 1 -0.24 -0.01 0.10 -0.22 0.15 -0.34 0.03 -0.02 0.06 22 6 -0.18 -0.03 0.09 0.26 0.02 0.26 0.02 0.01 -0.01 23 1 -0.24 0.01 0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 13 14 15 A A A Frequencies -- 559.1726 592.4043 601.4604 Red. masses -- 3.5242 6.2120 4.8681 Frc consts -- 0.6492 1.2845 1.0376 IR Inten -- 0.1540 0.2010 10.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.08 -0.06 0.06 0.20 0.01 0.02 -0.01 2 6 0.13 -0.06 -0.02 0.01 0.33 0.02 0.05 -0.02 0.01 3 6 -0.13 -0.06 0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 4 6 -0.01 0.11 0.08 -0.06 -0.06 0.20 -0.01 0.02 0.01 5 1 -0.06 0.12 -0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 6 1 -0.18 0.07 0.09 -0.14 -0.12 0.20 -0.07 0.01 0.06 7 1 0.06 0.12 0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 8 1 0.18 0.07 -0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 9 1 0.00 -0.05 -0.07 0.04 -0.32 0.09 0.04 -0.01 0.00 10 1 0.00 -0.05 0.07 0.04 0.32 0.09 -0.04 -0.01 0.00 11 6 0.06 -0.08 0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 12 1 0.21 0.04 0.39 0.04 0.22 -0.08 0.10 0.00 0.16 13 6 -0.06 -0.08 -0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 14 1 -0.21 0.04 -0.39 0.04 -0.22 -0.08 -0.10 0.00 -0.16 15 8 0.00 0.05 0.00 0.04 0.00 0.02 0.00 -0.13 0.00 16 6 0.03 0.04 0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 17 8 0.04 0.00 -0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 18 6 -0.03 0.04 -0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 19 8 -0.04 0.00 0.06 0.00 0.09 0.02 0.14 0.06 -0.12 20 6 0.00 -0.06 0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 21 1 -0.04 -0.16 0.13 -0.07 0.02 -0.09 0.40 0.32 -0.13 22 6 0.00 -0.06 -0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 23 1 0.04 -0.16 -0.13 -0.07 -0.02 -0.09 -0.40 0.32 0.13 16 17 18 A A A Frequencies -- 627.5923 708.6947 732.6844 Red. masses -- 9.6895 7.9141 5.8833 Frc consts -- 2.2486 2.3419 1.8608 IR Inten -- 3.0136 26.6279 5.3807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 -0.01 0.00 0.01 -0.03 -0.01 0.02 2 6 -0.02 0.13 -0.01 -0.03 -0.01 0.01 0.00 0.04 -0.01 3 6 -0.02 -0.13 -0.01 0.03 -0.01 -0.01 0.00 -0.04 -0.01 4 6 -0.02 -0.02 0.07 0.01 0.00 -0.01 -0.03 0.01 0.02 5 1 -0.01 -0.05 0.03 0.02 0.00 0.09 0.01 -0.06 0.07 6 1 0.00 -0.03 0.03 0.06 0.01 -0.05 0.02 0.03 -0.02 7 1 -0.01 0.05 0.03 -0.02 0.00 -0.09 0.01 0.06 0.07 8 1 0.00 0.03 0.03 -0.06 0.01 0.05 0.02 -0.03 -0.02 9 1 -0.13 -0.14 -0.05 -0.16 -0.04 -0.08 -0.22 -0.08 -0.15 10 1 -0.13 0.14 -0.05 0.16 -0.04 0.08 -0.22 0.08 -0.15 11 6 0.06 0.00 -0.03 0.05 0.04 -0.01 0.04 0.01 0.02 12 1 -0.04 0.07 -0.05 0.07 0.01 -0.01 -0.23 -0.01 -0.18 13 6 0.06 0.00 -0.03 -0.05 0.04 0.01 0.04 -0.01 0.02 14 1 -0.04 -0.07 -0.05 -0.07 0.01 0.01 -0.23 0.01 -0.18 15 8 -0.21 0.00 0.11 0.00 0.11 0.00 -0.08 0.00 -0.19 16 6 0.03 0.35 0.07 0.09 0.04 -0.28 0.29 -0.07 0.28 17 8 0.10 0.36 -0.08 0.10 0.17 -0.01 -0.09 -0.03 -0.05 18 6 0.03 -0.35 0.07 -0.09 0.04 0.28 0.29 0.07 0.28 19 8 0.10 -0.36 -0.08 -0.10 0.17 0.01 -0.09 0.03 -0.05 20 6 0.00 0.05 -0.06 0.13 -0.35 -0.15 -0.06 0.02 -0.07 21 1 -0.25 -0.22 0.07 -0.01 -0.28 -0.26 -0.30 0.01 -0.16 22 6 0.00 -0.05 -0.06 -0.13 -0.35 0.15 -0.06 -0.02 -0.07 23 1 -0.25 0.22 0.07 0.01 -0.28 0.26 -0.30 -0.01 -0.16 19 20 21 A A A Frequencies -- 744.4447 764.9931 827.1138 Red. masses -- 1.1997 7.0303 1.3099 Frc consts -- 0.3917 2.4240 0.5280 IR Inten -- 54.3137 5.6980 9.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 -0.05 0.04 -0.06 2 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 0.01 0.06 0.03 3 6 0.00 0.02 0.00 0.03 -0.03 0.01 0.01 -0.06 0.03 4 6 -0.01 -0.01 0.02 0.04 0.01 0.02 -0.05 -0.04 -0.06 5 1 0.02 -0.01 0.07 0.01 0.02 0.14 0.15 -0.22 0.21 6 1 0.04 0.01 -0.03 0.05 0.00 -0.12 0.24 0.28 -0.25 7 1 0.02 0.01 0.07 -0.01 0.02 -0.14 0.15 0.22 0.21 8 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 0.24 -0.28 -0.25 9 1 0.37 0.09 0.23 -0.14 -0.05 -0.05 0.02 -0.06 0.08 10 1 0.37 -0.09 0.23 0.14 -0.05 0.05 0.02 0.06 0.08 11 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 -0.01 0.00 0.00 12 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 0.01 0.07 0.07 13 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 -0.01 0.00 0.00 14 1 0.37 -0.07 0.30 0.06 -0.02 0.13 0.01 -0.07 0.07 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.03 0.00 0.03 0.36 -0.04 0.26 0.01 0.00 0.01 17 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 18 6 0.03 0.00 0.03 -0.36 -0.04 -0.26 0.01 0.00 0.01 19 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 20 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 -0.02 0.02 0.01 21 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 0.32 -0.08 0.22 22 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 -0.02 -0.02 0.01 23 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 0.32 0.08 0.22 22 23 24 A A A Frequencies -- 838.4070 838.8015 873.7095 Red. masses -- 2.5057 1.6054 1.4869 Frc consts -- 1.0377 0.6655 0.6687 IR Inten -- 0.5867 0.6107 8.0337 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 0.02 -0.03 0.05 2 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 -0.01 -0.02 -0.04 3 6 -0.03 -0.10 0.06 0.02 -0.08 0.01 -0.01 0.02 -0.04 4 6 0.10 -0.16 -0.12 0.03 0.03 0.05 0.02 0.03 0.05 5 1 -0.08 0.42 -0.31 0.02 0.03 0.10 -0.08 0.10 -0.08 6 1 -0.18 -0.12 0.03 0.07 0.04 -0.15 -0.11 -0.18 0.12 7 1 -0.08 -0.42 -0.31 -0.02 0.03 -0.10 -0.08 -0.10 -0.08 8 1 -0.18 0.12 0.03 -0.07 0.04 0.15 -0.11 0.18 0.12 9 1 -0.01 -0.08 0.27 -0.50 -0.17 -0.26 -0.17 -0.01 -0.16 10 1 -0.01 0.08 0.27 0.50 -0.17 0.27 -0.17 0.01 -0.16 11 6 -0.05 -0.01 0.05 0.10 0.04 0.01 -0.02 0.01 -0.04 12 1 -0.02 0.04 0.11 -0.16 -0.01 -0.20 0.28 0.04 0.19 13 6 -0.05 0.01 0.05 -0.10 0.04 -0.01 -0.02 -0.01 -0.04 14 1 -0.02 -0.04 0.11 0.16 -0.01 0.20 0.28 -0.04 0.19 15 8 0.00 0.00 -0.01 0.00 -0.04 0.00 0.05 0.00 -0.06 16 6 0.02 0.00 0.02 -0.04 0.02 0.00 0.03 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 18 6 0.02 0.00 0.02 0.04 0.02 0.00 0.03 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 20 6 -0.01 0.00 0.00 0.04 0.03 0.03 -0.07 0.02 0.04 21 1 0.05 -0.04 0.05 -0.10 0.08 -0.07 0.35 -0.10 0.30 22 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 -0.07 -0.02 0.04 23 1 0.05 0.04 0.05 0.10 0.08 0.07 0.35 0.10 0.30 25 26 27 A A A Frequencies -- 893.0894 897.8973 910.4710 Red. masses -- 3.7069 3.8037 2.7301 Frc consts -- 1.7420 1.8068 1.3334 IR Inten -- 2.8004 101.3103 17.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 5 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 6 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 7 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 8 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 9 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 10 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 11 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 12 1 -0.12 -0.01 -0.08 0.08 -0.13 -0.10 -0.15 0.21 0.10 13 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 14 1 -0.12 0.01 -0.08 -0.08 -0.13 0.10 0.15 0.21 -0.10 15 8 0.20 0.00 -0.18 0.00 0.33 0.00 0.00 0.18 0.00 16 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 17 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 18 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 19 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 20 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 21 1 -0.54 0.22 -0.10 0.46 -0.01 0.19 -0.16 0.18 -0.23 22 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 23 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.19 0.16 0.18 0.23 28 29 30 A A A Frequencies -- 957.0229 981.1199 985.8444 Red. masses -- 1.4995 1.7805 1.3179 Frc consts -- 0.8092 1.0098 0.7546 IR Inten -- 2.9091 8.9612 1.2056 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 5 1 0.01 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 6 1 -0.04 -0.10 0.03 -0.04 -0.07 0.12 -0.01 -0.18 -0.03 7 1 -0.01 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 8 1 0.04 -0.10 -0.03 0.04 -0.07 -0.12 -0.01 0.18 -0.03 9 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 10 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 11 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 12 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 13 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 14 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 15 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 16 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 17 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 19 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 21 1 -0.42 0.22 -0.38 0.05 -0.04 0.04 0.12 -0.17 0.17 22 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 23 1 0.42 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 31 32 33 A A A Frequencies -- 1023.6656 1026.7498 1054.1859 Red. masses -- 1.6795 2.5269 1.8284 Frc consts -- 1.0369 1.5695 1.1971 IR Inten -- 3.3365 5.0986 5.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 2 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 4 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 5 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 6 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 7 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 8 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 9 1 -0.47 -0.01 -0.29 -0.04 0.17 0.33 -0.21 -0.07 -0.11 10 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 11 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 12 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.03 13 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 14 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.03 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 21 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 22 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 23 1 -0.08 -0.06 -0.10 0.05 0.18 0.14 -0.20 -0.03 -0.07 34 35 36 A A A Frequencies -- 1068.6915 1074.9203 1114.5120 Red. masses -- 1.2662 2.3392 1.7261 Frc consts -- 0.8520 1.5924 1.2632 IR Inten -- 9.0263 17.9408 0.9167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 2 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 3 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 4 6 -0.01 -0.02 0.02 0.03 0.00 0.00 0.02 0.11 -0.05 5 1 -0.02 0.09 0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 6 1 0.01 -0.06 -0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 7 1 -0.02 -0.09 0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 8 1 0.01 0.06 -0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 9 1 0.13 0.03 0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 10 1 0.13 -0.03 0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 11 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 12 1 -0.04 0.02 -0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 13 6 0.01 -0.01 0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 14 1 -0.04 -0.02 -0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 15 8 -0.03 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.03 -0.01 -0.01 -0.10 0.08 0.13 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.10 0.08 -0.13 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 20 6 -0.02 0.08 0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 21 1 0.29 0.56 -0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 22 6 -0.02 -0.08 0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 23 1 0.29 -0.56 -0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 1181.4410 1186.5971 1233.2423 Red. masses -- 1.1876 1.0487 1.1281 Frc consts -- 0.9767 0.8700 1.0109 IR Inten -- 0.6805 2.1333 7.9819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 2 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 3 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 5 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 6 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 7 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 8 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 9 1 0.28 -0.05 -0.46 0.16 -0.02 -0.36 0.12 0.03 -0.05 10 1 -0.28 -0.05 0.46 0.16 0.02 -0.36 0.12 -0.03 -0.05 11 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 12 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 13 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 14 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 21 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 40 41 42 A A A Frequencies -- 1267.5355 1289.0431 1317.0695 Red. masses -- 7.3528 1.0897 2.0524 Frc consts -- 6.9602 1.0668 2.0976 IR Inten -- 296.2796 1.8884 7.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 2 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 5 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 6 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 7 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.16 0.08 0.42 -0.30 8 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 9 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 10 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 11 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 12 1 -0.03 0.03 -0.02 -0.02 0.04 0.00 -0.09 0.14 0.09 13 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 14 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 15 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 17 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 19 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 21 1 -0.15 -0.21 0.20 -0.01 -0.03 0.02 -0.12 -0.08 0.06 22 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 23 1 -0.15 0.21 0.20 0.01 -0.03 -0.02 -0.12 0.08 0.06 43 44 45 A A A Frequencies -- 1342.1997 1369.9282 1405.8778 Red. masses -- 1.7262 1.3206 1.5940 Frc consts -- 1.8322 1.4602 1.8562 IR Inten -- 1.3306 1.0228 2.1742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.03 -0.05 -0.09 2 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 0.02 -0.01 -0.03 0.04 0.04 -0.09 4 6 0.00 0.00 0.00 0.01 0.08 -0.06 -0.03 -0.05 0.09 5 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 -0.01 0.24 0.14 6 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 -0.05 0.19 0.11 7 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 0.01 0.24 -0.14 8 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 0.05 0.19 -0.11 9 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 -0.21 0.05 0.30 10 1 0.00 0.00 0.02 0.16 -0.01 -0.29 0.21 0.05 -0.30 11 6 0.01 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.06 0.00 12 1 -0.02 0.03 0.00 -0.11 0.24 0.09 -0.20 0.38 0.15 13 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.06 0.00 14 1 0.02 0.03 0.00 0.11 0.24 -0.09 0.20 0.38 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 22 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 0.01 46 47 48 A A A Frequencies -- 1429.7750 1479.2456 1523.9831 Red. masses -- 2.9868 1.9495 1.1309 Frc consts -- 3.5974 2.5134 1.5475 IR Inten -- 19.4537 3.1103 8.9874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 2 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 5 1 -0.06 0.20 0.13 0.05 -0.16 -0.14 0.25 -0.23 0.38 6 1 -0.02 0.23 0.17 0.00 -0.12 -0.09 -0.35 -0.23 0.23 7 1 -0.06 -0.20 0.13 0.05 0.16 -0.14 -0.25 -0.23 -0.38 8 1 -0.02 -0.23 0.17 0.00 0.12 -0.09 0.35 -0.23 -0.23 9 1 -0.03 -0.03 0.26 0.30 0.01 -0.44 -0.02 -0.01 0.03 10 1 -0.03 0.03 0.26 0.30 -0.01 -0.44 0.02 -0.01 -0.03 11 6 -0.03 0.07 0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 12 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 13 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 14 1 0.07 0.10 -0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 21 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 22 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 23 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6389 1557.5036 1589.1398 Red. masses -- 1.8687 1.6697 3.1735 Frc consts -- 2.5964 2.3864 4.7219 IR Inten -- 8.5843 0.8042 10.4654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 2 6 0.02 0.05 -0.02 0.02 0.05 -0.03 -0.13 -0.07 0.15 3 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.07 -0.15 4 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 5 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 6 1 0.31 0.26 -0.17 -0.33 -0.15 0.25 0.15 0.10 -0.11 7 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 8 1 0.31 -0.26 -0.17 -0.33 0.15 0.25 -0.15 0.10 0.11 9 1 0.06 -0.05 -0.03 0.04 -0.06 -0.02 -0.13 -0.09 0.23 10 1 0.06 0.05 -0.03 0.04 0.06 -0.02 0.13 -0.09 -0.23 11 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 12 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 13 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 14 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 21 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 22 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 23 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 52 53 54 A A A Frequencies -- 1846.8812 1905.2450 3035.3347 Red. masses -- 12.7127 12.5294 1.0748 Frc consts -- 25.5485 26.7967 5.8345 IR Inten -- 555.0738 253.8353 11.6274 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 -0.03 0.02 -0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 5 1 0.01 0.02 0.03 0.01 -0.03 -0.02 -0.11 -0.04 0.02 6 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.48 -0.22 0.45 7 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 0.11 -0.04 -0.02 8 1 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.48 -0.22 -0.45 9 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 10 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 16 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 17 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 18 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 19 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 20 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 21 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 22 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 23 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4988 3102.8272 3116.0340 Red. masses -- 1.0709 1.0902 1.0929 Frc consts -- 5.8788 6.1843 6.2521 IR Inten -- 28.7724 3.3918 9.6430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 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 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 5 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 6 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 7 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 8 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 9 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.8274 3184.8165 3195.1975 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4402 6.5047 6.5727 IR Inten -- 0.9730 7.0776 15.8329 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 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.03 0.29 -0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 10 1 0.03 0.29 0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 11 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 12 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 13 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 14 1 0.32 -0.32 -0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 15 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.00 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3201.8030 3265.9661 3279.0727 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6273 6.8482 6.9607 IR Inten -- 13.5022 1.4707 0.0031 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 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 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 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 0.25 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 -0.25 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 21 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 22 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 23 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.893842103.809472731.39809 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 0.00000 Z -0.00012 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04117 0.03171 Rotational constants (GHZ): 1.19607 0.85784 0.66074 1 imaginary frequencies ignored. Zero-point vibrational energy 476006.3 (Joules/Mol) 113.76824 (Kcal/Mol) Vibrational temperatures: 76.62 156.71 195.59 232.21 261.41 (Kelvin) 321.96 342.60 524.07 585.41 596.17 759.79 804.52 852.34 865.37 902.96 1019.65 1054.17 1071.09 1100.65 1190.03 1206.28 1206.85 1257.07 1284.95 1291.87 1309.96 1376.94 1411.61 1418.41 1472.82 1477.26 1516.74 1537.61 1546.57 1603.53 1699.83 1707.25 1774.36 1823.70 1854.64 1894.97 1931.12 1971.02 2022.74 2057.12 2128.30 2192.67 2209.44 2240.90 2286.41 2657.25 2741.22 4367.16 4391.86 4464.27 4483.27 4566.42 4582.23 4597.17 4606.67 4698.99 4717.85 Zero-point correction= 0.181301 (Hartree/Particle) Thermal correction to Energy= 0.181301 Thermal correction to Enthalpy= 0.181301 Thermal correction to Gibbs Free Energy= 0.181301 Sum of electronic and zero-point Energies= -612.498009 Sum of electronic and thermal Energies= -612.498009 Sum of electronic and thermal Enthalpies= -612.498009 Sum of electronic and thermal Free Energies= -612.498009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.768 5.962 -46.523 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -32.625 Rotational 0.000 2.981 -13.898 Vibrational 113.768 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -11.904552 -27.411244 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.608455D-08 -8.215771 -18.917513 Rotational 0.204748D-03 -3.688781 -8.493732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046475 0.000114701 -0.000031889 2 6 0.000043213 0.000044919 -0.000072560 3 6 0.000044942 -0.000045284 -0.000072604 4 6 -0.000047142 -0.000114746 -0.000031518 5 1 0.000022750 -0.000020534 0.000061373 6 1 -0.000012268 -0.000016040 0.000004185 7 1 0.000022866 0.000020344 0.000061315 8 1 -0.000011957 0.000016331 0.000004014 9 1 0.000007241 -0.000000001 -0.000000864 10 1 0.000007603 0.000000063 -0.000001046 11 6 0.000031581 0.000036272 0.000025074 12 1 -0.000007372 -0.000000122 -0.000002332 13 6 0.000032933 -0.000036134 0.000025491 14 1 -0.000007415 0.000000268 -0.000002439 15 8 0.000044669 -0.000000449 0.000002749 16 6 -0.000021818 0.000004866 -0.000043389 17 8 -0.000011981 0.000006054 0.000000784 18 6 -0.000019975 -0.000004026 -0.000042414 19 8 -0.000012398 -0.000006228 0.000000601 20 6 -0.000026500 -0.000063514 0.000056280 21 1 -0.000002206 -0.000013908 0.000001669 22 6 -0.000028431 0.000063343 0.000056684 23 1 -0.000001858 0.000013826 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114746 RMS 0.000036312 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 --- -0.07873 0.00062 0.00264 0.00426 0.00576 Eigenvalues --- 0.00772 0.00892 0.01353 0.01813 0.02154 Eigenvalues --- 0.02577 0.02775 0.03702 0.04076 0.04184 Eigenvalues --- 0.04492 0.04551 0.05237 0.05269 0.05390 Eigenvalues --- 0.05954 0.06084 0.06472 0.07530 0.08638 Eigenvalues --- 0.09470 0.09631 0.11489 0.11626 0.13049 Eigenvalues --- 0.15124 0.15555 0.15886 0.18975 0.19021 Eigenvalues --- 0.22588 0.22777 0.24107 0.25514 0.26534 Eigenvalues --- 0.27930 0.28004 0.37047 0.37625 0.46242 Eigenvalues --- 0.50005 0.54248 0.60190 0.61774 0.73341 Eigenvalues --- 0.77411 0.77707 0.79030 0.81301 0.88330 Eigenvalues --- 0.93638 0.98662 1.05764 1.08971 1.21261 Eigenvalues --- 1.21357 1.73636 1.83140 Eigenvalue 1 is -7.87D-02 should be greater than 0.000000 Eigenvector: X20 X22 X2 X3 Z20 1 0.39375 0.39373 -0.37404 -0.37401 -0.31558 Z22 Z2 Z3 Y20 Y22 1 -0.31556 0.19119 0.19118 -0.10598 0.10597 Angle between quadratic step and forces= 68.51 degrees. Linear search not attempted -- first point. TrRot= 0.000180 -0.000001 -0.000247 0.004987 0.000086 -0.004987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.95296 -0.00005 0.00000 -0.00132 -0.00091 -1.95387 Y1 1.47219 0.00011 0.00000 0.00027 0.00027 1.47246 Z1 2.72904 -0.00003 0.00000 0.00070 0.00062 2.72966 X2 -2.66487 0.00004 0.00000 0.00065 0.00084 -2.66403 Y2 2.58321 0.00004 0.00000 0.00028 0.00028 2.58349 Z2 0.18929 -0.00007 0.00000 0.00011 0.00009 0.18938 X3 -2.66496 0.00004 0.00000 0.00070 0.00090 -2.66407 Y3 -2.58320 -0.00005 0.00000 -0.00026 -0.00026 -2.58346 Z3 0.18932 -0.00007 0.00000 0.00008 0.00006 0.18937 X4 -1.95298 -0.00005 0.00000 -0.00132 -0.00091 -1.95389 Y4 -1.47217 -0.00011 0.00000 -0.00026 -0.00026 -1.47244 Z4 2.72905 -0.00003 0.00000 0.00069 0.00061 2.72966 X5 -0.14815 0.00002 0.00000 -0.00167 -0.00120 -0.14935 Y5 2.23639 -0.00002 0.00000 -0.00041 -0.00041 2.23597 Z5 3.38358 0.00006 0.00000 0.00281 0.00257 3.38615 X6 -3.36591 -0.00001 0.00000 -0.00248 -0.00195 -3.36786 Y6 2.15571 -0.00002 0.00000 -0.00031 -0.00031 2.15540 Z6 4.08591 0.00000 0.00000 -0.00018 -0.00014 4.08577 X7 -0.14817 0.00002 0.00000 -0.00168 -0.00121 -0.14938 Y7 -2.23640 0.00002 0.00000 0.00042 0.00042 -2.23598 Z7 3.38355 0.00006 0.00000 0.00283 0.00260 3.38615 X8 -3.36591 -0.00001 0.00000 -0.00250 -0.00197 -3.36788 Y8 -2.15567 0.00002 0.00000 0.00031 0.00031 -2.15536 Z8 4.08595 0.00000 0.00000 -0.00023 -0.00018 4.08576 X9 -2.42737 0.00001 0.00000 0.00051 0.00069 -2.42668 Y9 -4.61494 0.00000 0.00000 -0.00030 -0.00030 -4.61525 Z9 -0.00727 0.00000 0.00000 0.00015 0.00012 -0.00715 X10 -2.42726 0.00001 0.00000 0.00046 0.00064 -2.42662 Y10 4.61496 0.00000 0.00000 0.00032 0.00032 4.61528 Z10 -0.00729 0.00000 0.00000 0.00018 0.00014 -0.00715 X11 -4.40980 0.00003 0.00000 0.00074 0.00081 -4.40900 Y11 -1.32594 0.00004 0.00000 0.00010 0.00010 -1.32584 Z11 -1.32387 0.00003 0.00000 0.00005 0.00018 -1.32369 X12 -5.42621 -0.00001 0.00000 0.00111 0.00105 -5.42516 Y12 -2.34312 0.00000 0.00000 0.00033 0.00033 -2.34279 Z12 -2.79256 0.00000 0.00000 -0.00040 -0.00018 -2.79274 X13 -4.40977 0.00003 0.00000 0.00072 0.00079 -4.40898 Y13 1.32600 -0.00004 0.00000 -0.00009 -0.00009 1.32590 Z13 -1.32388 0.00003 0.00000 0.00006 0.00019 -1.32369 X14 -5.42616 -0.00001 0.00000 0.00108 0.00103 -5.42513 Y14 2.34319 0.00000 0.00000 -0.00033 -0.00033 2.34287 Z14 -2.79257 0.00000 0.00000 -0.00038 -0.00017 -2.79274 X15 3.84614 0.00004 0.00000 0.00179 0.00204 3.84817 Y15 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Z15 0.77047 0.00000 0.00000 -0.00175 -0.00233 0.76815 X16 2.80808 -0.00002 0.00000 0.00052 0.00067 2.80875 Y16 2.15159 0.00000 0.00000 0.00005 0.00005 2.15164 Z16 -0.36683 -0.00004 0.00000 -0.00074 -0.00122 -0.36805 X17 3.54708 -0.00001 0.00000 0.00019 0.00038 3.54747 Y17 4.23785 0.00001 0.00000 0.00016 0.00016 4.23801 Z17 0.14516 0.00000 0.00000 -0.00072 -0.00127 0.14389 X18 2.80806 -0.00002 0.00000 0.00052 0.00067 2.80872 Y18 -2.15163 0.00000 0.00000 -0.00006 -0.00006 -2.15169 Z18 -0.36685 -0.00004 0.00000 -0.00072 -0.00120 -0.36805 X19 3.54704 -0.00001 0.00000 0.00018 0.00037 3.54741 Y19 -4.23788 -0.00001 0.00000 -0.00017 -0.00018 -4.23806 Z19 0.14514 0.00000 0.00000 -0.00070 -0.00125 0.14389 X20 0.78083 -0.00003 0.00000 -0.00048 -0.00048 0.78034 Y20 1.32109 -0.00006 0.00000 0.00001 0.00000 1.32110 Z20 -2.10386 0.00006 0.00000 0.00057 0.00025 -2.10361 X21 0.23921 0.00000 0.00000 -0.00075 -0.00088 0.23833 Y21 2.53184 -0.00001 0.00000 -0.00032 -0.00032 2.53151 Z21 -3.65536 0.00000 0.00000 0.00039 0.00012 -3.65523 X22 0.78083 -0.00003 0.00000 -0.00050 -0.00051 0.78033 Y22 -1.32108 0.00006 0.00000 -0.00002 -0.00002 -1.32111 Z22 -2.10388 0.00006 0.00000 0.00059 0.00027 -2.10361 X23 0.23915 0.00000 0.00000 -0.00072 -0.00086 0.23829 Y23 -2.53182 0.00001 0.00000 0.00031 0.00031 -2.53152 Z23 -3.65536 0.00000 0.00000 0.00039 0.00012 -3.65524 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 09:42:28 2014.