Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64837/Gau-7075.inp -scrdir=/home/scan-user-1/run/64837/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2848233.cx1b/rwf -------------------------------------- # freq rb3lyp/3-21g* geom=connectivity -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=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; -------------------------------- Frequency guess butadiene_ss2310 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.31057 0.70639 -0.29916 C 0.46038 1.43648 0.50024 C 0.46017 -1.43648 0.50032 C 1.31048 -0.70653 -0.29911 C -1.58073 0.68941 -0.22919 H -2.06311 1.23811 0.5734 H -1.44359 1.23701 -1.15298 C -1.58068 -0.68929 -0.22934 H -2.06319 -1.23818 0.57305 H -1.44348 -1.23667 -1.15324 H 0.39372 -2.51483 0.39249 H 0.39399 2.51482 0.39235 H 1.84426 1.21343 -1.099 H 1.84413 -1.21368 -1.0989 H 0.12818 1.04813 1.45515 H 0.12797 -1.04803 1.45519 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 1.310568 0.706390 -0.299160 2 6 0 0.460380 1.436477 0.500237 3 6 0 0.460171 -1.436478 0.500317 4 6 0 1.310475 -0.706527 -0.299113 5 6 0 -1.580729 0.689413 -0.229194 6 1 0 -2.063109 1.238114 0.573399 7 1 0 -1.443593 1.237006 -1.152975 8 6 0 -1.580678 -0.689294 -0.229339 9 1 0 -2.063193 -1.238175 0.573053 10 1 0 -1.443477 -1.236670 -1.153240 11 1 0 0.393721 -2.514829 0.392493 12 1 0 0.393993 2.514821 0.392346 13 1 0 1.844256 1.213426 -1.099003 14 1 0 1.844132 -1.213679 -1.098903 15 1 0 0.128181 1.048134 1.455150 16 1 0 0.127967 -1.048033 1.455190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376547 0.000000 3 C 2.440127 2.872955 0.000000 4 C 1.412917 2.440100 1.376566 0.000000 5 C 2.892193 2.292662 3.035930 3.211323 0.000000 6 H 3.525023 2.532330 3.677734 3.990486 1.085320 7 H 2.931886 2.529429 3.674943 3.477253 1.082606 8 C 3.211248 3.035968 2.292541 2.892046 1.378707 9 H 3.990533 3.677973 2.532189 3.524906 2.142888 10 H 3.477024 3.674830 2.529437 2.931695 2.140676 11 H 3.419831 3.953337 1.085764 2.142128 3.814723 12 H 2.142128 1.085759 3.953328 3.419815 2.760064 13 H 1.087041 2.126601 3.390502 2.147316 3.572349 14 H 2.147311 3.390479 2.126615 1.087040 4.013456 15 H 2.142996 1.083063 2.682391 2.748471 2.426122 16 H 2.748507 2.682391 1.083066 2.143019 2.962349 6 7 8 9 10 6 H 0.000000 7 H 1.834167 0.000000 8 C 2.142902 2.140684 0.000000 9 H 2.476289 3.080519 1.085322 0.000000 10 H 3.080549 2.473676 1.082607 1.834159 0.000000 11 H 4.489245 4.454263 2.759983 2.774684 2.719977 12 H 2.774907 2.719844 3.814731 4.489476 4.454079 13 H 4.250299 3.288377 4.013332 4.906554 4.100622 14 H 4.906569 4.100965 3.572176 4.250085 3.288138 15 H 2.369669 3.050977 2.962492 3.287465 3.807117 16 H 3.287071 3.807063 2.426067 2.369705 3.051053 11 12 13 14 15 11 H 0.000000 12 H 5.029650 0.000000 13 H 4.269484 2.453775 0.000000 14 H 2.453761 4.269478 2.427105 0.000000 15 H 3.727527 1.830677 3.081547 3.818831 0.000000 16 H 1.830694 3.727511 3.818867 3.081566 2.096167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.310567 0.706392 -0.299160 2 6 0 0.460378 1.436478 0.500237 3 6 0 0.460173 -1.436477 0.500317 4 6 0 1.310476 -0.706525 -0.299113 5 6 0 -1.580730 0.689410 -0.229194 6 1 0 -2.063111 1.238111 0.573399 7 1 0 -1.443595 1.237004 -1.152975 8 6 0 -1.580677 -0.689297 -0.229339 9 1 0 -2.063191 -1.238178 0.573053 10 1 0 -1.443475 -1.236672 -1.153240 11 1 0 0.393725 -2.514828 0.392493 12 1 0 0.393989 2.514822 0.392346 13 1 0 1.844254 1.213429 -1.099003 14 1 0 1.844134 -1.213676 -1.098903 15 1 0 0.128179 1.048134 1.455150 16 1 0 0.127969 -1.048033 1.455190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3296305 3.4624724 2.2637023 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2276205049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913058. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.274727713 A.U. after 13 cycles Convg = 0.9736D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4656070. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+02 6.89D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 5.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 3.85D-05. 14 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-15 1.80D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 63.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12087 -10.12043 -10.11420 -10.11304 -10.11272 Alpha occ. eigenvalues -- -10.11142 -0.80519 -0.74288 -0.71545 -0.61934 Alpha occ. eigenvalues -- -0.57477 -0.51618 -0.49196 -0.46264 -0.42925 Alpha occ. eigenvalues -- -0.40649 -0.40435 -0.36200 -0.35238 -0.33801 Alpha occ. eigenvalues -- -0.33737 -0.22142 -0.22099 Alpha virt. eigenvalues -- -0.00622 0.02675 0.11586 0.12702 0.13082 Alpha virt. eigenvalues -- 0.16022 0.17154 0.17408 0.19097 0.22634 Alpha virt. eigenvalues -- 0.23419 0.26270 0.27692 0.31874 0.35578 Alpha virt. eigenvalues -- 0.40956 0.46776 0.62485 0.66692 0.70230 Alpha virt. eigenvalues -- 0.73735 0.74677 0.76819 0.76896 0.79507 Alpha virt. eigenvalues -- 0.80033 0.82431 0.82986 0.84959 0.90291 Alpha virt. eigenvalues -- 0.91343 1.00671 1.00849 1.01123 1.01915 Alpha virt. eigenvalues -- 1.07340 1.07925 1.09324 1.11434 1.13421 Alpha virt. eigenvalues -- 1.17350 1.26580 1.30906 1.36313 1.40482 Alpha virt. eigenvalues -- 1.49795 1.59257 1.63807 1.92727 1.98916 Alpha virt. eigenvalues -- 2.42309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130576 0.487747 -0.088650 0.437472 -0.018624 0.000307 2 C 0.487747 5.259263 -0.025346 -0.088656 0.049880 -0.006609 3 C -0.088650 -0.025346 5.259289 0.487740 -0.010462 0.000763 4 C 0.437472 -0.088656 0.487740 5.130586 -0.017290 0.000128 5 C -0.018624 0.049880 -0.010462 -0.017290 5.245183 0.378762 6 H 0.000307 -0.006609 0.000763 0.000128 0.378762 0.522363 7 H -0.002059 -0.005838 0.000547 0.000364 0.384097 -0.031875 8 C -0.017292 -0.010458 0.049882 -0.018634 0.478759 -0.047468 9 H 0.000128 0.000764 -0.006613 0.000306 -0.047469 -0.004776 10 H 0.000364 0.000547 -0.005842 -0.002059 -0.044464 0.003111 11 H 0.004207 0.000184 0.374316 -0.041566 0.000388 -0.000007 12 H -0.041565 0.374318 0.000184 0.004207 -0.003284 0.000150 13 H 0.390124 -0.047788 0.003817 -0.042814 0.000601 -0.000008 14 H -0.042815 0.003818 -0.047787 0.390124 -0.000069 0.000001 15 H -0.048020 0.380945 0.003067 -0.005521 -0.011948 -0.001025 16 H -0.005520 0.003068 0.380945 -0.048018 -0.003996 0.000155 7 8 9 10 11 12 1 C -0.002059 -0.017292 0.000128 0.000364 0.004207 -0.041565 2 C -0.005838 -0.010458 0.000764 0.000547 0.000184 0.374318 3 C 0.000547 0.049882 -0.006613 -0.005842 0.374316 0.000184 4 C 0.000364 -0.018634 0.000306 -0.002059 -0.041566 0.004207 5 C 0.384097 0.478759 -0.047469 -0.044464 0.000388 -0.003284 6 H -0.031875 -0.047468 -0.004776 0.003111 -0.000007 0.000150 7 H 0.504715 -0.044465 0.003111 -0.004788 -0.000009 -0.000267 8 C -0.044465 5.245193 0.378760 0.384095 -0.003285 0.000388 9 H 0.003111 0.378760 0.522361 -0.031875 0.000151 -0.000007 10 H -0.004788 0.384095 -0.031875 0.504720 -0.000267 -0.000009 11 H -0.000009 -0.003285 0.000151 -0.000267 0.518411 -0.000002 12 H -0.000267 0.000388 -0.000007 -0.000009 -0.000002 0.518410 13 H 0.000176 -0.000069 0.000001 0.000001 -0.000062 -0.004626 14 H 0.000001 0.000601 -0.000008 0.000176 -0.004625 -0.000062 15 H 0.000454 -0.003994 0.000154 0.000008 -0.000072 -0.031485 16 H 0.000008 -0.011953 -0.001026 0.000454 -0.031483 -0.000072 13 14 15 16 1 C 0.390124 -0.042815 -0.048020 -0.005520 2 C -0.047788 0.003818 0.380945 0.003068 3 C 0.003817 -0.047787 0.003067 0.380945 4 C -0.042814 0.390124 -0.005521 -0.048018 5 C 0.000601 -0.000069 -0.011948 -0.003996 6 H -0.000008 0.000001 -0.001025 0.000155 7 H 0.000176 0.000001 0.000454 0.000008 8 C -0.000069 0.000601 -0.003994 -0.011953 9 H 0.000001 -0.000008 0.000154 -0.001026 10 H 0.000001 0.000176 0.000008 0.000454 11 H -0.000062 -0.004625 -0.000072 -0.031483 12 H -0.004626 -0.000062 -0.031485 -0.000072 13 H 0.524309 -0.003922 0.003080 0.000043 14 H -0.003922 0.524309 0.000043 0.003080 15 H 0.003080 0.000043 0.507924 0.006829 16 H 0.000043 0.003080 0.006829 0.507920 Mulliken atomic charges: 1 1 C -0.186382 2 C -0.375839 3 C -0.375851 4 C -0.186369 5 C -0.380064 6 H 0.186029 7 H 0.195828 8 C -0.380061 9 H 0.186039 10 H 0.195827 11 H 0.183723 12 H 0.183721 13 H 0.177137 14 H 0.177137 15 H 0.199560 16 H 0.199566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009245 2 C 0.007443 3 C 0.007438 4 C -0.009232 5 C 0.001793 8 C 0.001804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.084047 2 C 0.034535 3 C 0.034535 4 C -0.084057 5 C -0.045905 6 H 0.024141 7 H 0.013508 8 C -0.045850 9 H 0.024149 10 H 0.013484 11 H 0.019958 12 H 0.019955 13 H 0.024323 14 H 0.024322 15 H 0.013476 16 H 0.013472 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059723 2 C 0.067965 3 C 0.067966 4 C -0.059735 5 C -0.008256 6 H 0.000000 7 H 0.000000 8 C -0.008217 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 614.1324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4395 Y= -0.0001 Z= 0.0074 Tot= 0.4395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3881 YY= -35.3975 ZZ= -36.8621 XY= 0.0003 XZ= -2.9795 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5055 YY= 2.4851 ZZ= 1.0205 XY= 0.0003 XZ= -2.9795 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0562 YYY= 0.0000 ZZZ= 0.1798 XYY= -1.3931 XXY= -0.0007 XXZ= -2.2416 XZZ= -1.0928 YZZ= 0.0003 YYZ= -1.0731 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.1566 YYYY= -306.4961 ZZZZ= -100.9745 XXXY= 0.0020 XXXZ= -19.4856 YYYX= 0.0008 YYYZ= -0.0010 ZZZX= -4.0780 ZZZY= 0.0010 XXYY= -121.4607 XXZZ= -82.1373 YYZZ= -70.7068 XXYZ= 0.0000 YYXZ= -5.0641 ZZXY= -0.0003 N-N= 2.242276205049D+02 E-N=-9.877190962470D+02 KE= 2.311065626263D+02 Exact polarizability: 68.276 0.000 76.802 -8.477 0.000 46.831 Approx polarizability: 113.415 -0.002 132.134 -17.301 0.001 67.335 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 --- -480.6077 -12.2005 -5.2043 0.0012 0.0012 0.0012 Low frequencies --- 21.7095 136.3436 220.7358 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -480.6069 136.3109 220.7306 Red. masses -- 8.4903 2.0730 4.1495 Frc consts -- 1.1555 0.0227 0.1191 IR Inten -- 8.4073 0.5735 1.1669 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 0.02 -0.02 -0.04 0.11 0.05 0.06 2 6 0.36 0.12 0.11 0.07 0.05 -0.06 0.23 0.14 0.09 3 6 0.36 -0.12 0.11 -0.07 0.05 0.06 -0.23 0.14 -0.09 4 6 0.01 -0.07 0.02 -0.02 -0.02 0.04 -0.11 0.05 -0.06 5 6 -0.39 -0.10 -0.13 -0.08 -0.03 0.17 -0.05 -0.18 -0.09 6 1 0.06 0.04 0.04 -0.06 -0.28 0.35 -0.02 -0.08 -0.14 7 1 0.10 0.03 0.03 -0.20 0.22 0.30 0.07 -0.27 -0.12 8 6 -0.39 0.10 -0.13 0.08 -0.03 -0.17 0.05 -0.18 0.09 9 1 0.06 -0.04 0.04 0.06 -0.28 -0.35 0.02 -0.08 0.14 10 1 0.10 -0.03 0.03 0.20 0.22 -0.30 -0.07 -0.27 0.12 11 1 0.27 -0.11 0.07 -0.07 0.04 0.14 -0.35 0.15 -0.13 12 1 0.27 0.11 0.07 0.07 0.04 -0.14 0.35 0.15 0.13 13 1 -0.07 -0.01 -0.08 0.02 -0.09 -0.09 0.23 0.03 0.13 14 1 -0.07 0.01 -0.08 -0.02 -0.09 0.09 -0.23 0.03 -0.13 15 1 -0.16 -0.01 -0.14 0.09 0.12 -0.02 0.02 0.10 0.00 16 1 -0.16 0.01 -0.14 -0.09 0.12 0.02 -0.02 0.10 0.00 4 5 6 A A A Frequencies -- 282.1139 381.8839 404.6720 Red. masses -- 2.8081 2.5520 2.6227 Frc consts -- 0.1317 0.2193 0.2531 IR Inten -- 0.4735 0.1550 2.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 -0.09 0.00 0.06 -0.04 0.05 -0.06 2 6 -0.05 0.03 -0.16 0.01 0.22 -0.04 0.04 0.03 0.03 3 6 -0.05 -0.03 -0.16 0.01 -0.22 -0.04 -0.04 0.03 -0.03 4 6 0.17 0.00 0.09 -0.09 0.00 0.06 0.04 0.05 0.06 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.23 -0.08 0.07 6 1 -0.01 0.00 0.14 0.05 -0.01 0.00 0.30 -0.02 0.07 7 1 -0.25 0.00 0.05 0.08 -0.01 0.01 0.32 -0.07 0.09 8 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.23 -0.08 -0.07 9 1 -0.01 0.00 0.14 0.05 0.01 0.00 -0.30 -0.02 -0.07 10 1 -0.25 0.00 0.05 0.08 0.01 0.01 -0.33 -0.07 -0.09 11 1 -0.04 -0.03 -0.26 0.05 -0.20 -0.34 0.13 0.01 0.07 12 1 -0.04 0.03 -0.26 0.05 0.20 -0.34 -0.13 0.01 -0.07 13 1 0.39 -0.02 0.22 -0.14 -0.12 -0.06 -0.20 0.02 -0.19 14 1 0.39 0.02 0.22 -0.14 0.12 -0.06 0.20 0.02 0.19 15 1 -0.15 0.12 -0.16 -0.01 0.47 0.06 0.30 0.08 0.14 16 1 -0.15 -0.12 -0.16 -0.01 -0.47 0.06 -0.30 0.08 -0.14 7 8 9 A A A Frequencies -- 494.2714 613.9746 623.1317 Red. masses -- 2.6002 1.9932 1.0807 Frc consts -- 0.3743 0.4427 0.2472 IR Inten -- 0.1117 0.0681 1.9074 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.13 -0.09 -0.11 0.12 -0.01 0.00 0.01 2 6 -0.09 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 3 6 0.09 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 4 6 -0.14 0.01 -0.13 0.09 -0.11 -0.12 -0.02 0.00 0.01 5 6 0.12 -0.03 0.06 0.00 0.00 0.00 0.02 0.00 -0.05 6 1 0.13 -0.06 0.08 -0.02 0.00 -0.02 0.45 -0.06 0.24 7 1 0.08 0.00 0.08 0.02 0.00 0.00 -0.47 0.06 -0.09 8 6 -0.12 -0.03 -0.06 0.00 0.00 0.00 0.02 0.00 -0.05 9 1 -0.13 -0.06 -0.08 0.02 0.00 0.02 0.45 0.06 0.24 10 1 -0.08 0.00 -0.08 -0.02 0.00 0.00 -0.47 -0.06 -0.09 11 1 -0.04 0.03 0.08 -0.11 0.04 0.34 0.01 0.00 0.04 12 1 0.04 0.03 -0.08 0.11 0.04 -0.34 0.01 0.00 0.04 13 1 0.40 0.04 0.32 -0.19 -0.02 0.10 -0.04 -0.01 -0.01 14 1 -0.40 0.04 -0.32 0.19 -0.02 -0.10 -0.04 0.01 -0.01 15 1 -0.30 0.07 -0.15 -0.08 0.47 0.21 -0.01 -0.02 0.01 16 1 0.30 0.07 0.15 0.08 0.47 -0.21 -0.01 0.02 0.01 10 11 12 A A A Frequencies -- 693.6381 794.6773 838.3277 Red. masses -- 1.2009 1.5232 1.1156 Frc consts -- 0.3404 0.5668 0.4619 IR Inten -- 35.4381 0.5563 1.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.13 0.03 0.06 -0.02 0.03 0.01 2 6 0.00 -0.04 0.01 0.02 -0.04 0.01 0.00 -0.01 -0.02 3 6 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.00 0.01 -0.02 4 6 0.07 0.00 0.04 -0.13 0.03 -0.06 -0.02 -0.03 0.01 5 6 -0.02 0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.04 0.02 6 1 0.00 0.01 -0.01 -0.09 0.01 -0.04 0.34 0.10 0.10 7 1 0.00 0.00 -0.01 -0.02 -0.01 -0.03 0.33 -0.04 0.08 8 6 -0.02 0.00 -0.01 0.03 0.01 0.01 0.02 0.04 0.02 9 1 0.00 -0.01 -0.01 0.09 0.01 0.04 0.34 -0.10 0.10 10 1 0.00 0.00 -0.01 0.02 -0.01 0.03 0.33 0.04 0.08 11 1 -0.35 0.09 -0.28 0.46 -0.10 0.31 -0.29 0.04 -0.06 12 1 -0.35 -0.09 -0.28 -0.46 -0.10 -0.31 -0.29 -0.04 -0.06 13 1 -0.37 -0.04 -0.28 -0.11 -0.01 -0.13 -0.01 0.03 0.01 14 1 -0.37 0.04 -0.28 0.11 -0.01 0.13 -0.01 -0.03 0.01 15 1 0.19 0.10 0.14 0.28 0.10 0.17 -0.31 -0.15 -0.19 16 1 0.19 -0.10 0.14 -0.28 0.10 -0.17 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 887.1974 943.8529 963.0212 Red. masses -- 1.0315 1.1710 1.5592 Frc consts -- 0.4784 0.6146 0.8519 IR Inten -- 0.8925 6.6071 21.3557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.00 0.01 0.06 0.09 0.01 2 6 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.03 0.11 -0.02 3 6 0.00 0.00 0.00 0.04 0.00 0.02 -0.03 -0.11 -0.02 4 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.06 -0.09 0.01 5 6 0.01 -0.01 -0.03 0.06 0.01 0.02 0.02 0.01 0.01 6 1 -0.14 -0.43 0.18 -0.30 -0.09 -0.13 -0.13 -0.02 -0.05 7 1 0.06 0.43 0.25 -0.35 -0.10 -0.11 -0.11 -0.04 -0.04 8 6 0.01 0.01 -0.03 -0.06 0.01 -0.02 0.02 -0.01 0.01 9 1 -0.14 0.43 0.18 0.30 -0.09 0.13 -0.13 0.02 -0.05 10 1 0.06 -0.43 0.25 0.35 -0.10 0.11 -0.11 0.04 -0.04 11 1 -0.07 0.01 -0.02 -0.28 0.04 -0.17 -0.15 -0.15 0.45 12 1 -0.07 -0.01 -0.02 0.28 0.04 0.17 -0.15 0.15 0.45 13 1 0.00 0.01 0.00 -0.05 -0.03 -0.06 -0.19 -0.03 -0.24 14 1 0.00 -0.01 0.00 0.05 -0.03 0.06 -0.19 0.03 -0.24 15 1 -0.06 -0.02 -0.04 0.30 0.06 0.14 0.01 -0.28 -0.15 16 1 -0.06 0.02 -0.04 -0.30 0.06 -0.14 0.01 0.28 -0.15 16 17 18 A A A Frequencies -- 983.3105 1007.5148 1016.5381 Red. masses -- 1.2747 1.3318 1.1292 Frc consts -- 0.7262 0.7965 0.6875 IR Inten -- 1.5367 2.0780 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 -0.05 -0.01 -0.06 0.00 0.00 -0.01 2 6 -0.02 -0.05 -0.06 0.05 0.00 0.04 -0.04 -0.01 -0.02 3 6 -0.02 0.05 -0.06 -0.05 0.00 -0.04 0.04 -0.01 0.02 4 6 0.01 0.05 0.06 0.05 -0.01 0.06 0.00 0.00 0.01 5 6 0.00 0.00 0.01 0.05 0.02 0.03 -0.05 0.00 0.03 6 1 0.05 0.00 0.03 -0.38 -0.06 -0.17 -0.28 0.06 -0.15 7 1 0.10 0.03 0.05 -0.12 -0.07 -0.05 0.54 -0.01 0.12 8 6 0.00 0.00 0.01 -0.05 0.02 -0.03 0.05 0.00 -0.03 9 1 0.05 0.00 0.03 0.38 -0.06 0.17 0.28 0.06 0.15 10 1 0.10 -0.03 0.05 0.12 -0.07 0.05 -0.54 -0.01 -0.12 11 1 0.48 0.00 0.08 0.28 -0.05 0.18 -0.13 0.01 -0.04 12 1 0.48 0.00 0.08 -0.28 -0.05 -0.18 0.13 0.01 0.04 13 1 -0.35 -0.10 -0.21 0.32 0.04 0.23 0.12 0.00 0.07 14 1 -0.35 0.10 -0.21 -0.32 0.04 -0.23 -0.12 0.00 -0.07 15 1 -0.21 0.00 -0.11 -0.13 0.00 -0.03 0.21 0.05 0.09 16 1 -0.21 0.00 -0.11 0.12 0.00 0.03 -0.21 0.05 -0.09 19 20 21 A A A Frequencies -- 1027.2908 1032.6657 1126.0474 Red. masses -- 1.1950 1.1197 1.5624 Frc consts -- 0.7430 0.7035 1.1673 IR Inten -- 64.7964 6.3124 0.9565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 0.07 0.09 -0.07 2 6 0.06 -0.02 0.03 0.02 0.02 0.00 -0.06 0.01 0.06 3 6 0.06 0.02 0.03 -0.02 0.02 0.00 -0.06 -0.01 0.06 4 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 0.07 -0.09 -0.07 5 6 0.05 0.00 0.02 0.03 0.01 0.04 -0.01 0.00 0.00 6 1 -0.28 -0.07 -0.12 -0.30 -0.03 -0.13 0.06 0.02 0.02 7 1 -0.32 -0.11 -0.10 0.13 -0.03 0.03 0.04 0.02 0.01 8 6 0.05 0.00 0.02 -0.03 0.01 -0.04 -0.01 0.00 0.00 9 1 -0.28 0.07 -0.12 0.30 -0.03 0.13 0.06 -0.02 0.02 10 1 -0.32 0.11 -0.10 -0.13 -0.03 -0.03 0.04 -0.02 0.01 11 1 -0.10 0.05 -0.17 0.01 0.02 -0.05 0.19 -0.03 -0.07 12 1 -0.10 -0.05 -0.17 -0.01 0.02 0.05 0.19 0.03 -0.07 13 1 -0.08 0.02 -0.02 -0.35 -0.07 -0.27 -0.15 0.51 0.04 14 1 -0.08 -0.02 -0.02 0.35 -0.07 0.27 -0.15 -0.51 0.04 15 1 -0.44 -0.02 -0.16 -0.35 -0.10 -0.19 -0.23 0.28 0.11 16 1 -0.44 0.02 -0.16 0.35 -0.10 0.19 -0.23 -0.28 0.11 22 23 24 A A A Frequencies -- 1143.9157 1287.5392 1288.4431 Red. masses -- 1.5418 1.4295 1.9698 Frc consts -- 1.1887 1.3962 1.9266 IR Inten -- 1.5311 0.0307 0.2146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.04 -0.02 0.00 0.02 0.04 -0.05 -0.04 2 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.03 0.05 3 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.03 0.05 4 6 0.01 -0.08 -0.04 0.02 0.00 -0.02 0.04 0.05 -0.04 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.18 -0.01 6 1 0.01 0.01 0.00 0.15 0.45 -0.08 0.09 0.37 -0.04 7 1 0.01 0.00 0.00 -0.09 -0.44 -0.15 0.03 0.38 0.10 8 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.18 -0.01 9 1 -0.01 0.00 0.00 -0.14 0.45 0.08 0.10 -0.37 -0.04 10 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.03 -0.38 0.10 11 1 0.38 0.13 -0.32 0.01 0.00 0.01 -0.09 -0.02 0.02 12 1 -0.38 0.13 0.32 -0.01 0.00 -0.01 -0.09 0.02 0.02 13 1 0.12 -0.32 -0.02 -0.06 0.10 0.06 0.07 -0.23 -0.14 14 1 -0.12 -0.32 0.02 0.06 0.10 -0.06 0.07 0.23 -0.14 15 1 0.20 -0.22 -0.04 0.04 -0.08 -0.05 -0.25 0.06 -0.02 16 1 -0.20 -0.22 0.04 -0.04 -0.08 0.05 -0.25 -0.06 -0.02 25 26 27 A A A Frequencies -- 1311.7756 1356.9624 1491.2530 Red. masses -- 1.5463 1.5165 1.2167 Frc consts -- 1.5677 1.6452 1.5941 IR Inten -- 0.1012 0.9822 2.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.08 -0.05 0.02 0.06 -0.05 0.06 0.05 2 6 0.07 0.00 -0.09 0.06 -0.01 -0.07 -0.01 0.00 0.02 3 6 -0.07 0.00 0.09 0.06 0.01 -0.07 0.01 0.00 -0.02 4 6 0.06 -0.01 -0.08 -0.05 -0.02 0.06 0.05 0.06 -0.05 5 6 0.02 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 6 1 -0.09 -0.13 0.00 -0.04 0.18 -0.07 -0.01 0.00 0.00 7 1 0.02 0.11 0.03 -0.06 0.19 0.04 -0.01 0.00 0.00 8 6 -0.02 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 9 1 0.09 -0.13 0.00 -0.04 -0.18 -0.07 0.01 0.00 0.00 10 1 -0.02 0.11 -0.03 -0.06 -0.19 0.04 0.01 0.00 0.00 11 1 0.05 -0.01 0.04 -0.01 0.02 -0.07 -0.21 -0.04 0.39 12 1 -0.05 -0.01 -0.04 -0.01 -0.02 -0.07 0.21 -0.04 -0.39 13 1 -0.22 0.41 0.24 -0.21 0.44 0.23 0.12 -0.35 -0.09 14 1 0.22 0.41 -0.24 -0.21 -0.44 0.23 -0.12 -0.35 0.09 15 1 0.25 -0.28 -0.15 0.19 -0.21 -0.11 0.10 -0.35 -0.10 16 1 -0.25 -0.28 0.15 0.19 0.21 -0.11 -0.10 -0.35 0.10 28 29 30 A A A Frequencies -- 1516.8461 1528.9889 1579.9054 Red. masses -- 1.9263 1.1085 1.3072 Frc consts -- 2.6113 1.5268 1.9224 IR Inten -- 7.9624 3.1337 3.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.19 0.02 0.00 0.00 0.00 -0.02 0.03 0.01 2 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.03 -0.05 -0.05 3 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.03 0.05 -0.05 4 6 -0.04 -0.19 0.02 0.00 0.00 0.00 -0.02 -0.03 0.01 5 6 0.02 -0.01 0.01 -0.01 0.07 0.00 0.02 -0.08 0.01 6 1 -0.03 0.14 -0.12 0.00 -0.39 0.30 -0.01 0.24 -0.23 7 1 -0.10 0.14 0.07 0.17 -0.41 -0.24 -0.15 0.24 0.17 8 6 0.02 0.01 0.01 0.01 0.07 0.00 0.02 0.08 0.01 9 1 -0.03 -0.14 -0.12 0.00 -0.39 -0.30 -0.01 -0.24 -0.23 10 1 -0.10 -0.14 0.07 -0.17 -0.41 0.24 -0.15 -0.24 0.17 11 1 0.26 0.07 -0.35 0.00 0.00 0.00 -0.14 0.01 0.32 12 1 0.26 -0.07 -0.35 0.00 0.00 0.00 -0.14 -0.01 0.32 13 1 0.19 -0.31 -0.16 0.00 -0.01 0.00 0.02 -0.02 0.01 14 1 0.19 0.31 -0.16 0.00 -0.01 0.00 0.02 0.02 0.01 15 1 0.07 -0.18 -0.02 -0.01 0.00 0.00 -0.05 0.36 0.10 16 1 0.07 0.18 -0.02 0.01 0.00 0.00 -0.05 -0.36 0.10 31 32 33 A A A Frequencies -- 1609.6414 1622.5006 3154.4384 Red. masses -- 1.8853 2.1853 1.0800 Frc consts -- 2.8780 3.3894 6.3318 IR Inten -- 2.4568 0.7960 3.1037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.03 -0.10 0.10 0.10 -0.03 -0.03 0.04 2 6 0.05 -0.07 -0.06 0.09 -0.09 -0.09 0.00 0.02 0.00 3 6 0.05 0.07 -0.06 -0.09 -0.09 0.09 0.00 0.02 0.00 4 6 -0.04 -0.10 0.03 0.10 0.10 -0.10 0.03 -0.03 -0.04 5 6 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.25 0.24 -0.01 0.00 -0.01 -0.03 0.03 0.05 7 1 0.13 -0.25 -0.21 -0.01 0.00 0.00 0.01 0.02 -0.04 8 6 -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.25 0.24 0.01 0.00 0.01 0.03 0.03 -0.05 10 1 0.13 0.25 -0.21 0.01 0.00 0.00 -0.01 0.02 0.04 11 1 -0.10 0.05 0.24 0.15 -0.07 -0.33 -0.01 -0.22 -0.03 12 1 -0.10 -0.05 0.24 -0.15 -0.07 0.33 0.01 -0.22 0.03 13 1 0.05 -0.09 -0.02 0.09 -0.38 -0.06 0.33 0.31 -0.48 14 1 0.05 0.09 -0.02 -0.09 -0.38 0.06 -0.33 0.31 0.48 15 1 -0.07 0.35 0.07 -0.06 0.39 0.05 0.02 0.03 -0.06 16 1 -0.07 -0.35 0.07 0.06 0.38 -0.05 -0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3161.0749 3163.4350 3170.0557 Red. masses -- 1.0545 1.0617 1.0614 Frc consts -- 6.2080 6.2598 6.2841 IR Inten -- 1.4098 13.6454 17.9395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 5 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 6 1 0.24 -0.27 -0.42 -0.05 0.05 0.08 -0.08 0.10 0.15 7 1 -0.06 -0.17 0.31 0.01 0.03 -0.06 0.02 0.07 -0.12 8 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.24 -0.28 0.42 -0.04 -0.05 0.08 0.09 0.10 -0.15 10 1 0.06 -0.17 -0.31 0.01 -0.03 -0.06 -0.02 0.07 0.12 11 1 0.01 0.15 0.02 0.03 0.50 0.06 0.03 0.50 0.06 12 1 -0.01 0.14 -0.02 0.03 -0.50 0.06 -0.03 0.50 -0.06 13 1 0.07 0.06 -0.10 0.16 0.15 -0.24 0.09 0.08 -0.13 14 1 -0.07 0.06 0.10 0.16 -0.15 -0.24 -0.09 0.08 0.13 15 1 -0.05 -0.06 0.13 0.11 0.14 -0.30 -0.13 -0.15 0.34 16 1 0.05 -0.06 -0.13 0.11 -0.14 -0.30 0.13 -0.15 -0.34 37 38 39 A A A Frequencies -- 3174.3150 3179.4178 3237.6364 Red. masses -- 1.0653 1.0855 1.1107 Frc consts -- 6.3243 6.4654 6.8600 IR Inten -- 7.8615 7.7702 0.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.01 3 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.01 4 6 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 5 6 0.02 -0.05 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.06 6 1 -0.24 0.27 0.42 -0.04 0.05 0.07 -0.16 0.19 0.26 7 1 0.06 0.19 -0.35 0.01 0.04 -0.07 -0.08 -0.29 0.48 8 6 0.02 0.05 -0.01 0.00 0.01 0.00 -0.02 0.01 0.06 9 1 -0.24 -0.27 0.42 -0.04 -0.05 0.07 0.16 0.19 -0.26 10 1 0.06 -0.19 -0.35 0.01 -0.04 -0.07 0.08 -0.29 -0.48 11 1 0.00 -0.06 -0.01 -0.01 -0.22 -0.03 0.01 0.14 0.01 12 1 0.00 0.06 -0.01 -0.01 0.22 -0.03 -0.01 0.14 -0.01 13 1 -0.08 -0.08 0.12 0.29 0.28 -0.43 0.01 0.01 -0.02 14 1 -0.08 0.08 0.12 0.29 -0.28 -0.43 -0.01 0.01 0.02 15 1 0.00 0.00 0.00 -0.09 -0.11 0.25 0.05 0.06 -0.14 16 1 0.00 0.00 0.00 -0.09 0.11 0.25 -0.05 0.06 0.14 40 41 42 A A A Frequencies -- 3247.0486 3248.5879 3267.3917 Red. masses -- 1.1131 1.1125 1.1156 Frc consts -- 6.9147 6.9174 7.0168 IR Inten -- 5.9939 13.8407 18.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 6 1 0.02 -0.02 -0.03 0.06 -0.07 -0.10 0.18 -0.21 -0.30 7 1 0.01 0.05 -0.08 0.02 0.09 -0.15 0.08 0.29 -0.48 8 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 9 1 0.02 0.02 -0.03 -0.06 -0.07 0.10 0.18 0.21 -0.30 10 1 0.01 -0.05 -0.08 -0.02 0.09 0.15 0.08 -0.29 -0.48 11 1 0.03 0.42 0.04 0.03 0.38 0.03 0.00 -0.05 0.00 12 1 0.03 -0.42 0.04 -0.03 0.39 -0.03 0.00 0.06 0.00 13 1 -0.05 -0.05 0.08 0.04 0.04 -0.06 0.01 0.00 -0.01 14 1 -0.05 0.05 0.08 -0.04 0.03 0.06 0.01 0.00 -0.01 15 1 -0.17 -0.19 0.47 0.18 0.19 -0.47 0.03 0.03 -0.08 16 1 -0.18 0.19 0.48 -0.17 0.19 0.47 0.03 -0.03 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.83492 521.22906 797.25202 X 0.99975 0.00001 -0.02252 Y -0.00001 1.00000 0.00000 Z 0.02252 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20779 0.16617 0.10864 Rotational constants (GHZ): 4.32963 3.46247 2.26370 1 imaginary frequencies ignored. Zero-point vibrational energy 372112.4 (Joules/Mol) 88.93701 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.12 317.58 405.90 549.45 582.23 (Kelvin) 711.15 883.37 896.55 997.99 1143.36 1206.17 1276.48 1357.99 1385.57 1414.76 1449.59 1462.57 1478.04 1485.77 1620.13 1645.84 1852.48 1853.78 1887.35 1952.36 2145.58 2182.40 2199.87 2273.13 2315.91 2334.41 4538.53 4548.08 4551.47 4561.00 4567.13 4574.47 4658.23 4671.77 4673.99 4701.04 Zero-point correction= 0.141730 (Hartree/Particle) Thermal correction to Energy= 0.148056 Thermal correction to Enthalpy= 0.149000 Thermal correction to Gibbs Free Energy= 0.112231 Sum of electronic and zero-point Energies= -233.132998 Sum of electronic and thermal Energies= -233.126671 Sum of electronic and thermal Enthalpies= -233.125727 Sum of electronic and thermal Free Energies= -233.162497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.907 24.346 77.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.652 Vibrational 91.129 18.385 11.607 Vibration 1 0.614 1.917 2.855 Vibration 2 0.647 1.810 1.953 Vibration 3 0.681 1.707 1.521 Vibration 4 0.751 1.509 1.032 Vibration 5 0.770 1.460 0.946 Vibration 6 0.850 1.263 0.673 Vibration 7 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.238432D-51 -51.622635 -118.865511 Total V=0 0.370312D+14 13.568567 31.242781 Vib (Bot) 0.547554D-64 -64.261573 -147.967741 Vib (Bot) 1 0.149317D+01 0.174110 0.400902 Vib (Bot) 2 0.895857D+00 -0.047761 -0.109974 Vib (Bot) 3 0.680742D+00 -0.167017 -0.384572 Vib (Bot) 4 0.472832D+00 -0.325293 -0.749014 Vib (Bot) 5 0.438935D+00 -0.357600 -0.823404 Vib (Bot) 6 0.334203D+00 -0.475990 -1.096007 Vib (Bot) 7 0.239700D+00 -0.620332 -1.428366 Vib (V=0) 0.850412D+01 0.929629 2.140551 Vib (V=0) 1 0.207466D+01 0.316947 0.729798 Vib (V=0) 2 0.152594D+01 0.183538 0.422613 Vib (V=0) 3 0.134464D+01 0.128605 0.296123 Vib (V=0) 4 0.118816D+01 0.074877 0.172410 Vib (V=0) 5 0.116533D+01 0.066449 0.153004 Vib (V=0) 6 0.110141D+01 0.041948 0.096589 Vib (V=0) 7 0.105449D+01 0.023041 0.053055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.148984D+06 5.173141 11.911596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008980 -0.000013029 -0.000020656 2 6 0.000016615 -0.000002648 0.000022568 3 6 0.000025792 0.000011935 0.000011733 4 6 -0.000008628 0.000005845 -0.000012446 5 6 0.000007815 0.000000335 -0.000009718 6 1 -0.000001755 -0.000000412 -0.000002676 7 1 0.000002309 0.000000086 -0.000000732 8 6 -0.000006840 -0.000001530 -0.000008065 9 1 0.000002887 -0.000000579 -0.000001488 10 1 0.000001410 0.000000602 -0.000001116 11 1 -0.000007108 -0.000002100 0.000003649 12 1 -0.000004854 0.000004798 0.000002274 13 1 0.000004215 -0.000001498 0.000002501 14 1 0.000003280 0.000000300 0.000002602 15 1 -0.000014521 0.000000536 0.000006308 16 1 -0.000011637 -0.000002641 0.000005263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025792 RMS 0.000008617 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 --- -0.09164 0.00146 0.00701 0.00739 0.01200 Eigenvalues --- 0.01372 0.01955 0.02087 0.02727 0.03073 Eigenvalues --- 0.03280 0.03423 0.03561 0.04242 0.05739 Eigenvalues --- 0.06250 0.07146 0.07850 0.08832 0.09478 Eigenvalues --- 0.12028 0.13947 0.14712 0.14838 0.15792 Eigenvalues --- 0.16309 0.17869 0.23725 0.25503 0.30217 Eigenvalues --- 0.39987 0.52499 0.57377 0.72687 0.78019 Eigenvalues --- 0.88128 0.91806 1.00127 1.03931 1.06621 Eigenvalues --- 1.22660 1.25682 Eigenvalue 1 is -9.16D-02 should be greater than 0.000000 Eigenvector: X5 X8 X3 X2 Z8 1 0.47026 0.47026 -0.41318 -0.41316 0.15202 Z5 Z3 Z2 Y3 Y2 1 0.15198 -0.13977 -0.13972 0.12120 -0.12116 Angle between quadratic step and forces= 68.26 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000001 -0.000009 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.47661 -0.00001 0.00000 -0.00025 -0.00025 2.47637 Y1 1.33488 -0.00001 0.00000 0.00003 0.00003 1.33492 Z1 -0.56533 -0.00002 0.00000 -0.00013 -0.00015 -0.56548 X2 0.86999 0.00002 0.00000 0.00011 0.00011 0.87010 Y2 2.71455 0.00000 0.00000 -0.00012 -0.00012 2.71443 Z2 0.94531 0.00002 0.00000 0.00035 0.00034 0.94565 X3 0.86960 0.00003 0.00000 0.00027 0.00027 0.86987 Y3 -2.71455 0.00001 0.00000 0.00005 0.00005 -2.71450 Z3 0.94546 0.00001 0.00000 0.00018 0.00017 0.94563 X4 2.47644 -0.00001 0.00000 -0.00019 -0.00019 2.47625 Y4 -1.33514 0.00001 0.00000 0.00002 0.00002 -1.33512 Z4 -0.56524 -0.00001 0.00000 -0.00023 -0.00025 -0.56549 X5 -2.98714 0.00001 0.00000 0.00016 0.00016 -2.98699 Y5 1.30280 0.00000 0.00000 -0.00001 -0.00001 1.30279 Z5 -0.43311 -0.00001 0.00000 -0.00027 -0.00027 -0.43338 X6 -3.89871 0.00000 0.00000 0.00009 0.00010 -3.89861 Y6 2.33970 0.00000 0.00000 0.00024 0.00024 2.33993 Z6 1.08357 0.00000 0.00000 -0.00048 -0.00048 1.08309 X7 -2.72800 0.00000 0.00000 0.00053 0.00053 -2.72747 Y7 2.33760 0.00000 0.00000 -0.00019 -0.00019 2.33741 Z7 -2.17881 0.00000 0.00000 -0.00031 -0.00032 -2.17912 X8 -2.98705 -0.00001 0.00000 -0.00006 -0.00005 -2.98710 Y8 -1.30258 0.00000 0.00000 0.00005 0.00005 -1.30253 Z8 -0.43339 -0.00001 0.00000 0.00000 0.00000 -0.43339 X9 -3.89887 0.00000 0.00000 0.00004 0.00005 -3.89882 Y9 -2.33981 0.00000 0.00000 0.00022 0.00022 -2.33959 Z9 1.08291 0.00000 0.00000 0.00017 0.00017 1.08309 X10 -2.72778 0.00000 0.00000 0.00010 0.00010 -2.72767 Y10 -2.33697 0.00000 0.00000 -0.00020 -0.00020 -2.33717 Z10 -2.17931 0.00000 0.00000 0.00018 0.00018 -2.17913 X11 0.74402 -0.00001 0.00000 -0.00002 -0.00001 0.74402 Y11 -4.75234 0.00000 0.00000 0.00006 0.00006 -4.75228 Z11 0.74170 0.00000 0.00000 0.00027 0.00025 0.74196 X12 0.74454 0.00000 0.00000 -0.00011 -0.00011 0.74443 Y12 4.75232 0.00000 0.00000 -0.00011 -0.00011 4.75222 Z12 0.74143 0.00000 0.00000 0.00057 0.00056 0.74199 X13 3.48514 0.00000 0.00000 -0.00037 -0.00038 3.48476 Y13 2.29304 0.00000 0.00000 0.00016 0.00017 2.29321 Z13 -2.07681 0.00000 0.00000 -0.00013 -0.00015 -2.07696 X14 3.48490 0.00000 0.00000 -0.00034 -0.00034 3.48456 Y14 -2.29352 0.00000 0.00000 0.00002 0.00003 -2.29349 Z14 -2.07663 0.00000 0.00000 -0.00033 -0.00035 -2.07698 X15 0.24223 -0.00001 0.00000 -0.00012 -0.00012 0.24211 Y15 1.98069 0.00000 0.00000 -0.00037 -0.00037 1.98032 Z15 2.74983 0.00001 0.00000 0.00019 0.00018 2.75002 X16 0.24182 -0.00001 0.00000 0.00011 0.00012 0.24194 Y16 -1.98050 0.00000 0.00000 0.00014 0.00014 -1.98035 Z16 2.74991 0.00001 0.00000 0.00010 0.00009 2.75001 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.092648D-08 Optimization completed. -- Stationary point found. 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DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 2 minutes 40.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 16:06:52 2012.