Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/23448/Gau-30793.inp -scrdir=/home/scan-user-1/run/23448/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 33104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3261935.cx1/rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------------------------ boat postopt6-31G frequency analysis ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17701 1.22006 1.1025 C -0.41182 0. 1.42845 C 0.17701 -1.22004 1.10292 C 0.17701 -1.22004 -1.10292 C -0.41182 0. -1.42845 C 0.17701 1.22006 -1.1025 H 1.26088 1.29989 1.11247 H -0.34392 2.14711 1.3278 H -1.48696 -0.00006 1.61448 H -0.34406 -2.14705 1.32807 H 1.26087 -1.30002 1.11285 H 1.26087 -1.30002 -1.11285 H -0.34406 -2.14705 -1.32807 H -1.48696 -0.00006 -1.61448 H -0.34392 2.14711 -1.3278 H 1.26088 1.29989 -1.11247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177007 1.220062 1.102501 2 6 0 -0.411817 -0.000001 1.428452 3 6 0 0.177007 -1.220040 1.102916 4 6 0 0.177007 -1.220040 -1.102916 5 6 0 -0.411817 -0.000001 -1.428452 6 6 0 0.177007 1.220062 -1.102501 7 1 0 1.260884 1.299892 1.112468 8 1 0 -0.343923 2.147108 1.327803 9 1 0 -1.486957 -0.000061 1.614484 10 1 0 -0.344063 -2.147045 1.328068 11 1 0 1.260870 -1.300021 1.112846 12 1 0 1.260870 -1.300021 -1.112846 13 1 0 -0.344063 -2.147045 -1.328068 14 1 0 -1.486957 -0.000061 -1.614484 15 1 0 -0.343923 2.147108 -1.327803 16 1 0 1.260884 1.299892 -1.112468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393382 0.000000 3 C 2.440102 1.393263 0.000000 4 C 3.289067 2.871068 2.205832 0.000000 5 C 2.870713 2.856904 2.871068 1.393263 0.000000 6 C 2.205002 2.870713 3.289067 2.440102 1.393382 7 H 1.086858 2.141844 2.743161 3.526013 3.308160 8 H 1.086988 2.150539 3.414619 4.185385 3.494515 9 H 2.125936 1.091116 2.125753 3.411948 3.227288 10 H 3.414646 2.150457 1.086990 2.653401 3.494681 11 H 2.743299 2.141854 1.086855 2.467945 3.308493 12 H 3.526094 3.308493 2.467945 1.086855 2.141854 13 H 4.185283 3.494681 2.653401 1.086990 2.150457 14 H 3.411669 3.227288 3.411948 2.125753 1.091116 15 H 2.652765 3.494515 4.185385 3.414619 2.150539 16 H 2.467235 3.308160 3.526013 2.743161 2.141844 6 7 8 9 10 6 C 0.000000 7 H 2.467235 0.000000 8 H 2.652765 1.827443 0.000000 9 H 3.411669 3.080995 2.449296 0.000000 10 H 4.185283 3.808375 4.294154 2.449037 0.000000 11 H 3.526094 2.599914 3.808447 3.080924 1.827452 12 H 2.743299 3.422217 4.518277 4.083966 3.041598 13 H 3.414646 4.518124 5.049100 3.817638 2.656136 14 H 2.125936 4.083721 3.817580 3.228969 3.817638 15 H 1.086988 3.041069 2.655606 3.817580 5.049100 16 H 1.086858 2.224935 3.041069 4.083721 4.518124 11 12 13 14 15 11 H 0.000000 12 H 2.225691 0.000000 13 H 3.041598 1.827452 0.000000 14 H 4.083966 3.080924 2.449037 0.000000 15 H 4.518277 3.808447 4.294154 2.449296 0.000000 16 H 3.422217 2.599914 3.808375 3.080995 1.827443 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177007 1.220062 1.102501 2 6 0 -0.411817 -0.000001 1.428452 3 6 0 0.177007 -1.220040 1.102916 4 6 0 0.177007 -1.220040 -1.102916 5 6 0 -0.411817 -0.000001 -1.428452 6 6 0 0.177007 1.220062 -1.102501 7 1 0 1.260884 1.299892 1.112468 8 1 0 -0.343923 2.147108 1.327803 9 1 0 -1.486957 -0.000061 1.614484 10 1 0 -0.344063 -2.147045 1.328068 11 1 0 1.260870 -1.300021 1.112846 12 1 0 1.260870 -1.300021 -1.112846 13 1 0 -0.344063 -2.147045 -1.328068 14 1 0 -1.486957 -0.000061 -1.614484 15 1 0 -0.343923 2.147108 -1.327803 16 1 0 1.260884 1.299892 -1.112468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426285 3.5689996 2.2812398 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1698658692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092923 A.U. after 12 cycles Convg = 0.8499D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.38D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.06D+01 1.29D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.28D+00 1.97D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 9.47D-03 1.72D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.85D-05 9.87D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.25D-08 3.58D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.30D-11 1.41D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.76D-14 4.93D-08. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 69.65 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') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (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 -- -10.18445 -10.18445 -10.18442 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79552 -0.75754 -0.68443 -0.63883 Alpha occ. eigenvalues -- -0.56264 -0.52544 -0.47617 -0.44910 -0.43519 Alpha occ. eigenvalues -- -0.39877 -0.37906 -0.36760 -0.35429 -0.34042 Alpha occ. eigenvalues -- -0.33396 -0.22880 -0.21267 Alpha virt. eigenvalues -- 0.00163 0.00863 0.09661 0.11578 0.12928 Alpha virt. eigenvalues -- 0.13501 0.14038 0.17726 0.18736 0.19107 Alpha virt. eigenvalues -- 0.19583 0.23226 0.23472 0.26867 0.32832 Alpha virt. eigenvalues -- 0.36271 0.40847 0.48513 0.49964 0.54642 Alpha virt. eigenvalues -- 0.55118 0.55854 0.58262 0.60947 0.62015 Alpha virt. eigenvalues -- 0.64527 0.64800 0.67157 0.70496 0.72828 Alpha virt. eigenvalues -- 0.78186 0.79559 0.83963 0.85400 0.87101 Alpha virt. eigenvalues -- 0.87695 0.88165 0.89959 0.91142 0.92629 Alpha virt. eigenvalues -- 0.94169 0.95475 0.98041 1.01355 1.09356 Alpha virt. eigenvalues -- 1.13668 1.21490 1.21876 1.27740 1.42538 Alpha virt. eigenvalues -- 1.52998 1.53150 1.53264 1.60738 1.64537 Alpha virt. eigenvalues -- 1.73584 1.78151 1.81266 1.86663 1.89427 Alpha virt. eigenvalues -- 1.96344 2.01965 2.05488 2.05763 2.06487 Alpha virt. eigenvalues -- 2.07130 2.13740 2.17941 2.25923 2.25949 Alpha virt. eigenvalues -- 2.30154 2.31322 2.35439 2.50886 2.51886 Alpha virt. eigenvalues -- 2.56677 2.58141 2.76019 2.81146 2.85050 Alpha virt. eigenvalues -- 2.89299 4.11761 4.27097 4.29073 4.38726 Alpha virt. eigenvalues -- 4.42738 4.53549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092739 0.566356 -0.042827 -0.021228 -0.023389 0.107981 2 C 0.566356 4.724207 0.566606 -0.023357 -0.041640 -0.023389 3 C -0.042827 0.566606 5.092664 0.107678 -0.023357 -0.021228 4 C -0.021228 -0.023357 0.107678 5.092664 0.566606 -0.042827 5 C -0.023389 -0.041640 -0.023357 0.566606 4.724207 0.566356 6 C 0.107981 -0.023389 -0.021228 -0.042827 0.566356 5.092739 7 H 0.370471 -0.035405 -0.008932 0.001186 -0.001342 -0.013176 8 H 0.364830 -0.025877 0.005213 0.000208 0.000376 -0.007228 9 H -0.054232 0.377126 -0.054230 0.000339 -0.001132 0.000338 10 H 0.005213 -0.025876 0.364832 -0.007198 0.000375 0.000207 11 H -0.008935 -0.035407 0.370479 -0.013134 -0.001343 0.001184 12 H 0.001184 -0.001343 -0.013134 0.370479 -0.035407 -0.008935 13 H 0.000207 0.000375 -0.007198 0.364832 -0.025876 0.005213 14 H 0.000338 -0.001132 0.000339 -0.054230 0.377126 -0.054232 15 H -0.007228 0.000376 0.000208 0.005213 -0.025877 0.364830 16 H -0.013176 -0.001342 0.001186 -0.008932 -0.035405 0.370471 7 8 9 10 11 12 1 C 0.370471 0.364830 -0.054232 0.005213 -0.008935 0.001184 2 C -0.035405 -0.025877 0.377126 -0.025876 -0.035407 -0.001343 3 C -0.008932 0.005213 -0.054230 0.364832 0.370479 -0.013134 4 C 0.001186 0.000208 0.000339 -0.007198 -0.013134 0.370479 5 C -0.001342 0.000376 -0.001132 0.000375 -0.001343 -0.035407 6 C -0.013176 -0.007228 0.000338 0.000207 0.001184 -0.008935 7 H 0.575659 -0.041523 0.005749 -0.000054 0.005001 -0.000175 8 H -0.041523 0.567547 -0.007031 -0.000208 -0.000054 -0.000008 9 H 0.005749 -0.007031 0.617612 -0.007038 0.005751 -0.000052 10 H -0.000054 -0.000208 -0.007038 0.567555 -0.041538 0.000864 11 H 0.005001 -0.000054 0.005751 -0.041538 0.575643 -0.003872 12 H -0.000175 -0.000008 -0.000052 0.000864 -0.003872 0.575643 13 H -0.000008 -0.000002 0.000054 -0.001477 0.000864 -0.041538 14 H -0.000052 0.000054 -0.000316 0.000054 -0.000052 0.005751 15 H 0.000867 -0.001480 0.000054 -0.000002 -0.000008 -0.000054 16 H -0.003884 0.000867 -0.000052 -0.000008 -0.000175 0.005001 13 14 15 16 1 C 0.000207 0.000338 -0.007228 -0.013176 2 C 0.000375 -0.001132 0.000376 -0.001342 3 C -0.007198 0.000339 0.000208 0.001186 4 C 0.364832 -0.054230 0.005213 -0.008932 5 C -0.025876 0.377126 -0.025877 -0.035405 6 C 0.005213 -0.054232 0.364830 0.370471 7 H -0.000008 -0.000052 0.000867 -0.003884 8 H -0.000002 0.000054 -0.001480 0.000867 9 H 0.000054 -0.000316 0.000054 -0.000052 10 H -0.001477 0.000054 -0.000002 -0.000008 11 H 0.000864 -0.000052 -0.000008 -0.000175 12 H -0.041538 0.005751 -0.000054 0.005001 13 H 0.567555 -0.007038 -0.000208 -0.000054 14 H -0.007038 0.617612 -0.007031 0.005749 15 H -0.000208 -0.007031 0.567547 -0.041523 16 H -0.000054 0.005749 -0.041523 0.575659 Mulliken atomic charges: 1 1 C -0.338305 2 C -0.020280 3 C -0.338297 4 C -0.338297 5 C -0.020280 6 C -0.338305 7 H 0.145615 8 H 0.144315 9 H 0.117059 10 H 0.144297 11 H 0.145596 12 H 0.145596 13 H 0.144297 14 H 0.117059 15 H 0.144315 16 H 0.145615 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048375 2 C 0.096779 3 C -0.048404 4 C -0.048404 5 C 0.096779 6 C -0.048375 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081693 2 C -0.122481 3 C 0.081574 4 C 0.081574 5 C -0.122481 6 C 0.081693 7 H -0.013946 8 H -0.008616 9 H 0.004242 10 H -0.008558 11 H -0.013908 12 H -0.013908 13 H -0.008558 14 H 0.004242 15 H -0.008616 16 H -0.013946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059130 2 C -0.118239 3 C 0.059109 4 C 0.059109 5 C -0.118239 6 C 0.059130 7 H 0.000000 8 H 0.000000 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): = 605.3626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0618 Y= 0.0003 Z= 0.0000 Tot= 0.0618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6122 YY= -35.5688 ZZ= -42.4893 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2779 YY= 2.3213 ZZ= -4.5992 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2134 YYY= -0.0001 ZZZ= 0.0000 XYY= -1.5447 XXY= -0.0010 XXZ= 0.0000 XZZ= -2.5240 YZZ= 0.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8323 YYYY= -319.0868 ZZZZ= -435.9248 XXXY= -0.0013 XXXZ= 0.0000 YYYX= -0.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2658 XXZZ= -78.9872 YYZZ= -119.4443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.251698658692D+02 E-N=-9.924871473574D+02 KE= 2.321694938342D+02 Symmetry A' KE= 1.160485903852D+02 Symmetry A" KE= 1.161209034490D+02 Exact polarizability: 55.245 -0.004 80.938 0.000 0.000 72.770 Approx polarizability: 81.674 -0.018 140.057 0.000 0.000 124.838 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.9157 -8.0452 -0.0003 0.0005 0.0007 15.2241 Low frequencies --- 17.3787 135.5200 261.9044 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5197736 1.2075215 4.5909316 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 -- -530.9157 135.4655 261.9044 Red. masses -- 9.1620 2.2427 6.7733 Frc consts -- 1.5216 0.0242 0.2737 IR Inten -- 0.3269 0.0000 0.2887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 3 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 4 6 0.01 -0.03 0.43 0.16 0.04 0.01 0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 7 1 -0.02 -0.04 -0.15 0.17 -0.22 -0.11 0.01 -0.02 0.13 8 1 -0.02 0.01 0.20 0.33 0.04 0.04 0.01 0.02 0.28 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 10 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 11 1 0.02 -0.04 0.15 -0.17 -0.22 0.11 0.01 0.02 0.14 12 1 0.02 -0.04 -0.15 0.17 0.22 0.11 0.01 0.02 -0.14 13 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 14 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.20 15 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 0.01 0.02 -0.28 16 1 -0.02 -0.04 0.15 -0.17 0.22 -0.11 0.01 -0.02 -0.13 4 5 6 A" A" A" Frequencies -- 339.5750 385.1903 401.5668 Red. masses -- 4.4926 2.0937 1.7245 Frc consts -- 0.3052 0.1830 0.1638 IR Inten -- 0.0001 6.3574 1.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.21 0.09 0.00 0.07 -0.03 0.09 0.02 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 3 6 -0.05 0.16 -0.21 0.09 0.00 0.07 -0.03 -0.09 0.02 4 6 0.05 -0.16 -0.21 -0.09 0.00 0.07 0.03 0.09 0.02 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 6 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 0.03 -0.09 0.02 7 1 0.05 0.16 0.21 0.09 -0.06 0.25 -0.05 0.37 0.09 8 1 0.04 0.15 0.24 0.08 0.00 0.02 -0.27 -0.04 -0.02 9 1 0.00 0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 10 1 -0.04 0.15 -0.24 0.08 0.00 0.02 -0.27 0.04 -0.02 11 1 -0.05 0.16 -0.21 0.09 0.06 0.25 -0.05 -0.37 0.09 12 1 0.05 -0.16 -0.21 -0.09 -0.06 0.25 0.05 0.37 0.09 13 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 0.27 -0.04 -0.02 14 1 0.00 -0.17 0.00 0.08 0.00 -0.53 -0.10 0.00 -0.11 15 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 0.27 0.04 -0.02 16 1 -0.05 -0.16 0.21 -0.09 0.06 0.25 0.05 -0.37 0.09 7 8 9 A' A' A' Frequencies -- 404.1685 437.2625 747.7177 Red. masses -- 2.0928 1.8406 1.4068 Frc consts -- 0.2014 0.2073 0.4634 IR Inten -- 0.1481 0.0656 0.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 0.02 -0.09 -0.03 0.01 -0.03 0.00 2 6 0.12 0.00 0.16 -0.08 0.00 0.12 0.00 0.00 0.13 3 6 -0.05 -0.04 -0.04 0.02 0.09 -0.03 0.01 0.03 0.00 4 6 -0.05 -0.04 0.04 0.02 0.09 0.03 0.01 0.03 0.00 5 6 0.12 0.00 -0.16 -0.08 0.00 -0.12 0.00 0.00 -0.13 6 6 -0.05 0.04 0.04 0.02 -0.09 0.03 0.01 -0.03 0.00 7 1 -0.06 0.20 -0.17 0.04 -0.32 -0.11 0.01 0.08 0.22 8 1 -0.12 -0.02 0.07 0.25 0.03 0.01 -0.13 -0.02 -0.38 9 1 0.17 0.00 0.49 -0.05 0.00 0.30 -0.06 0.00 -0.23 10 1 -0.12 0.02 0.07 0.25 -0.03 0.01 -0.13 0.02 -0.38 11 1 -0.06 -0.20 -0.17 0.04 0.32 -0.11 0.01 -0.08 0.22 12 1 -0.06 -0.20 0.17 0.04 0.32 0.11 0.01 -0.08 -0.22 13 1 -0.12 0.02 -0.07 0.25 -0.03 -0.01 -0.13 0.02 0.38 14 1 0.17 0.00 -0.49 -0.05 0.00 -0.30 -0.06 0.00 0.23 15 1 -0.12 -0.02 -0.07 0.25 0.03 -0.01 -0.13 -0.02 0.38 16 1 -0.06 0.20 0.17 0.04 -0.32 0.11 0.01 0.08 -0.22 10 11 12 A" A' A' Frequencies -- 769.6158 783.3790 832.0031 Red. masses -- 1.4522 1.1068 1.0969 Frc consts -- 0.5068 0.4002 0.4474 IR Inten -- 40.0169 1.7111 23.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 2 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 4 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 5 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 7 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 8 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 11 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 12 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 15 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 16 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 14 15 A" A" A' Frequencies -- 865.2053 960.7745 982.2159 Red. masses -- 1.1898 1.0630 1.2370 Frc consts -- 0.5248 0.5781 0.7031 IR Inten -- 0.0000 0.0000 2.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.03 -0.01 -0.01 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.08 3 6 0.06 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.04 4 6 -0.06 -0.02 0.00 0.03 0.01 0.01 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.08 6 6 0.06 -0.03 0.00 -0.03 0.01 -0.01 -0.01 0.02 0.04 7 1 -0.05 -0.16 -0.29 0.01 0.28 -0.22 0.00 -0.02 0.28 8 1 0.17 0.08 0.30 -0.16 -0.17 0.20 0.07 -0.02 0.35 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.06 0.00 -0.28 10 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 0.08 0.02 0.35 11 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 0.03 0.28 12 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 0.03 -0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 0.08 0.02 -0.35 14 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.06 0.00 0.28 15 1 -0.17 -0.08 0.30 0.16 0.17 0.20 0.07 -0.02 -0.35 16 1 0.05 0.16 -0.29 -0.01 -0.28 -0.22 0.00 -0.02 -0.28 16 17 18 A' A" A" Frequencies -- 989.5711 1013.3679 1020.6496 Red. masses -- 1.0828 1.3884 1.2412 Frc consts -- 0.6247 0.8400 0.7618 IR Inten -- 0.0940 0.2511 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 0.01 0.27 -0.24 0.01 0.01 -0.24 0.01 -0.01 0.36 8 1 -0.16 -0.17 0.16 0.03 0.15 -0.36 0.03 -0.07 0.34 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.06 -0.33 11 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.35 12 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.35 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.06 -0.33 14 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 15 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.36 -0.03 0.07 0.34 16 1 0.01 0.27 0.24 -0.01 -0.01 -0.24 -0.01 0.01 0.36 19 20 21 A' A" A' Frequencies -- 1037.4233 1040.7327 1080.0600 Red. masses -- 1.4357 1.4145 1.3453 Frc consts -- 0.9104 0.9027 0.9246 IR Inten -- 0.1722 42.6542 0.0335 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 -0.03 0.08 -0.01 0.01 0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.06 -0.05 0.00 -0.03 3 6 0.02 0.09 -0.01 -0.03 -0.08 -0.01 0.01 -0.08 -0.01 4 6 0.02 0.09 0.01 0.03 0.08 -0.01 0.01 -0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 0.06 -0.05 0.00 0.03 6 6 0.02 -0.09 0.01 0.03 -0.08 -0.01 0.01 0.08 0.01 7 1 0.00 0.08 0.24 -0.01 -0.07 -0.20 0.03 -0.03 0.31 8 1 -0.21 -0.25 0.12 0.20 0.18 0.14 0.10 0.16 -0.13 9 1 0.07 0.00 0.34 -0.09 0.00 -0.45 0.03 0.00 0.43 10 1 -0.21 0.25 0.12 0.20 -0.18 0.14 0.10 -0.16 -0.13 11 1 0.00 -0.08 0.24 -0.01 0.07 -0.20 0.03 0.03 0.31 12 1 0.00 -0.08 -0.24 0.01 -0.07 -0.20 0.03 0.03 -0.31 13 1 -0.21 0.25 -0.12 -0.20 0.18 0.14 0.10 -0.16 0.13 14 1 0.07 0.00 -0.34 0.09 0.00 -0.45 0.03 0.00 -0.43 15 1 -0.21 -0.25 -0.12 -0.20 -0.18 0.14 0.10 0.16 0.13 16 1 0.00 0.08 -0.24 0.01 0.07 -0.20 0.03 -0.03 -0.31 22 23 24 A" A' A" Frequencies -- 1081.4773 1284.7202 1286.6609 Red. masses -- 1.3300 1.3794 2.1733 Frc consts -- 0.9165 1.3414 2.1198 IR Inten -- 7.2769 0.8738 0.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 3 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 4 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 6 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 7 1 -0.02 0.09 -0.37 -0.05 -0.21 0.18 0.07 0.43 -0.04 8 1 -0.16 -0.17 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.16 0.17 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 11 1 -0.02 -0.09 -0.37 0.04 -0.20 -0.17 0.07 -0.43 -0.04 12 1 0.02 0.09 -0.37 0.04 -0.20 0.17 -0.07 0.43 -0.04 13 1 0.16 -0.17 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 15 1 0.16 0.17 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 16 1 0.02 -0.09 -0.37 -0.05 -0.21 -0.18 -0.07 -0.43 -0.04 25 26 27 A' A" A' Frequencies -- 1293.9548 1305.0813 1447.6073 Red. masses -- 2.0184 1.2590 1.3215 Frc consts -- 1.9912 1.2634 1.6316 IR Inten -- 0.5634 0.0000 3.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 2 6 0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.09 0.03 0.02 0.05 -0.04 -0.02 -0.03 -0.01 0.01 4 6 -0.09 0.03 -0.02 -0.05 0.04 -0.02 -0.03 -0.01 -0.01 5 6 0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.09 -0.02 -0.02 0.05 0.04 0.02 0.03 -0.01 0.01 7 1 -0.06 -0.41 0.16 -0.05 -0.19 0.04 0.03 -0.20 -0.02 8 1 0.02 0.04 -0.09 -0.05 -0.03 -0.01 -0.27 -0.20 0.06 9 1 0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 0.01 -0.04 -0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 11 1 -0.06 0.42 0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 12 1 -0.06 0.42 -0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 13 1 0.01 -0.04 0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 14 1 0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.02 0.04 0.09 0.05 0.03 -0.01 -0.27 -0.20 -0.06 16 1 -0.06 -0.41 -0.16 0.05 0.19 0.04 0.03 -0.20 0.02 28 29 30 A" A" A' Frequencies -- 1460.0773 1542.4435 1556.7006 Red. masses -- 1.1883 1.3404 1.2920 Frc consts -- 1.4925 1.8789 1.8447 IR Inten -- 0.0000 0.3429 5.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.04 -0.07 0.01 0.04 0.06 -0.01 2 6 0.00 0.08 0.00 0.04 0.00 -0.02 -0.03 0.00 0.02 3 6 -0.02 0.01 -0.01 -0.04 0.07 0.01 0.04 -0.06 -0.01 4 6 0.02 -0.01 -0.01 0.04 -0.07 0.01 0.04 -0.06 0.01 5 6 0.00 -0.08 0.00 -0.04 0.00 -0.02 -0.03 0.00 -0.02 6 6 -0.02 -0.01 0.01 0.04 0.07 0.01 0.04 0.06 0.01 7 1 0.03 -0.28 -0.05 -0.07 0.31 0.05 0.06 -0.31 -0.07 8 1 -0.31 -0.19 0.03 0.34 0.16 -0.03 -0.33 -0.16 0.02 9 1 0.00 -0.24 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 10 1 0.31 -0.19 -0.03 0.34 -0.16 -0.03 -0.33 0.15 0.02 11 1 -0.03 -0.28 0.05 -0.07 -0.31 0.05 0.06 0.31 -0.07 12 1 0.03 0.28 0.05 0.07 0.31 0.05 0.06 0.31 0.07 13 1 -0.31 0.19 -0.03 -0.34 0.16 -0.03 -0.33 0.15 -0.02 14 1 0.00 0.24 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 15 1 0.31 0.19 0.03 -0.34 -0.16 -0.03 -0.33 -0.16 -0.02 16 1 -0.03 0.28 -0.05 0.07 -0.31 0.05 0.06 -0.31 0.07 31 32 33 A' A" A" Frequencies -- 1575.0574 1639.0010 3135.1569 Red. masses -- 1.8767 3.4665 1.0843 Frc consts -- 2.7431 5.4865 6.2792 IR Inten -- 0.2009 0.0000 8.4931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.06 0.00 0.01 3 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 0.01 0.00 4 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.06 0.00 0.01 6 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 0.01 0.00 7 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 0.03 0.00 0.00 8 1 0.26 0.05 0.05 -0.20 0.01 -0.01 -0.06 0.10 0.02 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.67 0.00 -0.12 10 1 -0.26 0.05 -0.05 0.20 0.01 0.01 -0.06 -0.10 0.02 11 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 0.03 0.00 0.00 12 1 0.06 0.33 0.09 0.09 0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 0.06 0.10 0.02 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.67 0.00 -0.12 15 1 0.26 0.05 -0.05 0.20 -0.01 -0.01 0.06 -0.10 0.02 16 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 -0.03 0.00 0.00 34 35 36 A' A" A" Frequencies -- 3138.3674 3147.7174 3151.6996 Red. masses -- 1.0856 1.0583 1.0616 Frc consts -- 6.2996 6.1778 6.2128 IR Inten -- 33.3533 0.0007 10.8047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 4 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 7 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 8 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 11 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 12 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 15 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 16 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 37 38 39 A' A' A" Frequencies -- 3157.2232 3162.8573 3226.0346 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1976 6.2455 6.8464 IR Inten -- 31.6039 5.2394 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 0.02 -0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 0.02 -0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 0.02 0.03 0.00 -0.04 0.03 -0.01 7 1 -0.37 -0.02 0.00 -0.36 -0.02 0.01 -0.31 -0.03 0.00 8 1 0.17 -0.29 -0.07 0.17 -0.28 -0.06 -0.19 0.34 0.08 9 1 0.00 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 0.00 10 1 -0.17 -0.28 0.07 0.17 0.28 -0.07 0.18 0.33 -0.08 11 1 0.36 -0.02 0.00 -0.36 0.02 0.01 0.31 -0.02 0.00 12 1 0.36 -0.02 0.00 -0.36 0.02 -0.01 -0.31 0.02 0.00 13 1 -0.17 -0.28 -0.07 0.17 0.28 0.07 -0.18 -0.33 -0.08 14 1 0.00 0.00 0.00 0.10 0.00 0.02 0.00 0.00 0.00 15 1 0.17 -0.29 0.07 0.17 -0.28 0.06 0.19 -0.34 0.08 16 1 -0.37 -0.02 0.00 -0.36 -0.02 -0.01 0.31 0.03 0.00 40 41 42 A" A' A' Frequencies -- 3227.1348 3237.3730 3241.1541 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8452 6.8840 6.8969 IR Inten -- 1.2148 14.6258 48.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 7 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 8 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 9 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 0.18 0.33 -0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 11 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 12 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 13 1 -0.18 -0.33 -0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 15 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 16 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 406.23275 505.67146 791.12295 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21321 0.17128 0.10948 Rotational constants (GHZ): 4.44263 3.56900 2.28124 1 imaginary frequencies ignored. Zero-point vibrational energy 369558.4 (Joules/Mol) 88.32659 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.90 376.82 488.57 554.20 577.76 (Kelvin) 581.51 629.12 1075.80 1107.30 1127.11 1197.07 1244.84 1382.34 1413.19 1423.77 1458.01 1468.49 1492.62 1497.38 1553.96 1556.00 1848.42 1851.22 1861.71 1877.72 2082.78 2100.72 2219.23 2239.74 2266.15 2358.15 4510.79 4515.41 4528.86 4534.59 4542.53 4550.64 4641.54 4643.12 4657.85 4663.29 Zero-point correction= 0.140757 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111349 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396003 Sum of electronic and thermal Enthalpies= -234.395059 Sum of electronic and thermal Free Energies= -234.431744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.513 77.211 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.588 Vibrational 90.523 18.551 11.493 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.596 1.214 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.947 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.606880D-51 -51.216897 -117.931263 Total V=0 0.336407D+14 13.526866 31.146759 Vib (Bot) 0.143885D-63 -63.841984 -147.001602 Vib (Bot) 1 0.150282D+01 0.176908 0.407345 Vib (Bot) 2 0.740917D+00 -0.130231 -0.299867 Vib (Bot) 3 0.546963D+00 -0.262042 -0.603374 Vib (Bot) 4 0.467682D+00 -0.330049 -0.759966 Vib (Bot) 5 0.443343D+00 -0.353260 -0.813412 Vib (Bot) 6 0.439646D+00 -0.356897 -0.821786 Vib (Bot) 7 0.396209D+00 -0.402076 -0.925814 Vib (V=0) 0.797587D+01 0.901778 2.076421 Vib (V=0) 1 0.208382D+01 0.318859 0.734201 Vib (V=0) 2 0.139384D+01 0.144214 0.332065 Vib (V=0) 3 0.124106D+01 0.093792 0.215965 Vib (V=0) 4 0.118464D+01 0.073585 0.169436 Vib (V=0) 5 0.116825D+01 0.067534 0.155504 Vib (V=0) 6 0.116580D+01 0.066624 0.153407 Vib (V=0) 7 0.113795D+01 0.056124 0.129229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144308D+06 5.159290 11.879704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009848 -0.000015817 0.000009016 2 6 0.000040497 -0.000021692 -0.000084139 3 6 -0.000017866 0.000019663 0.000095772 4 6 -0.000017866 0.000019663 -0.000095772 5 6 0.000040497 -0.000021692 0.000084139 6 6 -0.000009848 -0.000015817 -0.000009016 7 1 -0.000005667 0.000006718 0.000023475 8 1 -0.000002816 -0.000001020 0.000002898 9 1 0.000000480 0.000009450 0.000026183 10 1 -0.000001883 0.000002314 0.000001236 11 1 -0.000002898 0.000000383 -0.000007174 12 1 -0.000002898 0.000000383 0.000007174 13 1 -0.000001883 0.000002314 -0.000001236 14 1 0.000000480 0.000009450 -0.000026183 15 1 -0.000002816 -0.000001020 -0.000002898 16 1 -0.000005667 0.000006718 -0.000023475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095772 RMS 0.000029572 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. Eigenvalues --- -0.11741 0.00153 0.01008 0.01018 0.01233 Eigenvalues --- 0.01235 0.01589 0.01693 0.02780 0.02866 Eigenvalues --- 0.03295 0.03489 0.03538 0.04669 0.05033 Eigenvalues --- 0.06886 0.07027 0.07815 0.07985 0.08412 Eigenvalues --- 0.08817 0.12742 0.14289 0.15690 0.15957 Eigenvalues --- 0.16072 0.20240 0.20623 0.28383 0.30121 Eigenvalues --- 0.42196 0.48828 0.61709 0.63523 0.80025 Eigenvalues --- 0.91232 0.93047 0.93328 1.06614 1.11569 Eigenvalues --- 1.12756 1.25165 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Z6 Z1 Z4 Z3 Y5 1 -0.48852 0.48852 0.48804 -0.48804 0.06701 Y2 Z10 Z13 Z15 Z8 1 0.06701 -0.06266 0.06266 -0.06261 0.06261 Angle between quadratic step and forces= 59.80 degrees. ClnCor: largest displacement from symmetrization is 7.15D-13 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.05D-20 for atom 14. TrRot= 0.000034 -0.000010 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.33450 -0.00001 0.00000 0.00007 0.00011 0.33461 Y1 2.30558 -0.00002 0.00000 0.00017 0.00016 2.30575 Z1 2.08343 0.00001 0.00000 0.00093 0.00093 2.08436 X2 -0.77822 0.00004 0.00000 0.00012 0.00015 -0.77807 Y2 0.00000 -0.00002 0.00000 -0.00010 -0.00011 -0.00011 Z2 2.69938 -0.00008 0.00000 0.00009 0.00009 2.69948 X3 0.33450 -0.00002 0.00000 0.00000 0.00003 0.33453 Y3 -2.30554 0.00002 0.00000 -0.00013 -0.00014 -2.30568 Z3 2.08421 0.00010 0.00000 0.00165 0.00165 2.08586 X4 0.33450 -0.00002 0.00000 0.00000 0.00003 0.33453 Y4 -2.30554 0.00002 0.00000 -0.00013 -0.00014 -2.30568 Z4 -2.08421 -0.00010 0.00000 -0.00165 -0.00165 -2.08586 X5 -0.77822 0.00004 0.00000 0.00012 0.00015 -0.77807 Y5 0.00000 -0.00002 0.00000 -0.00010 -0.00011 -0.00011 Z5 -2.69938 0.00008 0.00000 -0.00009 -0.00009 -2.69948 X6 0.33450 -0.00001 0.00000 0.00007 0.00011 0.33461 Y6 2.30558 -0.00002 0.00000 0.00017 0.00016 2.30575 Z6 -2.08343 -0.00001 0.00000 -0.00093 -0.00093 -2.08436 X7 2.38273 -0.00001 0.00000 0.00003 0.00007 2.38279 Y7 2.45644 0.00001 0.00000 0.00054 0.00052 2.45696 Z7 2.10226 0.00002 0.00000 0.00107 0.00107 2.10333 X8 -0.64992 0.00000 0.00000 -0.00038 -0.00034 -0.65026 Y8 4.05745 0.00000 0.00000 -0.00014 -0.00015 4.05729 Z8 2.50918 0.00000 0.00000 0.00127 0.00127 2.51045 X9 -2.80994 0.00000 0.00000 0.00026 0.00029 -2.80965 Y9 -0.00012 0.00001 0.00000 0.00014 0.00013 0.00001 Z9 3.05093 0.00003 0.00000 0.00097 0.00097 3.05190 X10 -0.65019 0.00000 0.00000 -0.00033 -0.00031 -0.65049 Y10 -4.05733 0.00000 0.00000 -0.00005 -0.00005 -4.05738 Z10 2.50969 0.00000 0.00000 0.00096 0.00096 2.51065 X11 2.38270 0.00000 0.00000 -0.00004 -0.00001 2.38269 Y11 -2.45668 0.00000 0.00000 -0.00035 -0.00036 -2.45705 Z11 2.10297 -0.00001 0.00000 0.00022 0.00022 2.10319 X12 2.38270 0.00000 0.00000 -0.00004 -0.00001 2.38269 Y12 -2.45668 0.00000 0.00000 -0.00035 -0.00036 -2.45705 Z12 -2.10297 0.00001 0.00000 -0.00022 -0.00022 -2.10319 X13 -0.65019 0.00000 0.00000 -0.00033 -0.00031 -0.65049 Y13 -4.05733 0.00000 0.00000 -0.00005 -0.00005 -4.05738 Z13 -2.50969 0.00000 0.00000 -0.00096 -0.00096 -2.51065 X14 -2.80994 0.00000 0.00000 0.00026 0.00029 -2.80965 Y14 -0.00012 0.00001 0.00000 0.00014 0.00013 0.00001 Z14 -3.05093 -0.00003 0.00000 -0.00097 -0.00097 -3.05190 X15 -0.64992 0.00000 0.00000 -0.00038 -0.00034 -0.65026 Y15 4.05745 0.00000 0.00000 -0.00014 -0.00015 4.05729 Z15 -2.50918 0.00000 0.00000 -0.00127 -0.00127 -2.51045 X16 2.38273 -0.00001 0.00000 0.00003 0.00007 2.38279 Y16 2.45644 0.00001 0.00000 0.00054 0.00052 2.45696 Z16 -2.10226 -0.00002 0.00000 -0.00107 -0.00107 -2.10333 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-2.899468D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 18:39:55 2009.