Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64258/Gau-8394.inp -scrdir=/home/scan-user-1/run/64258/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8395. 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 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2796131.cx1b/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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2515 1.54332 -0.10449 C -0.51428 2.19684 -0.9783 C 0.51428 -2.19684 -0.9783 C -0.2515 -1.54332 -0.10449 C 0.2515 -0.73214 1.05843 C -0.2515 0.73214 1.05843 H 0.08878 -2.77241 -1.79609 H -1.60042 2.18216 -0.9091 H -0.08878 2.77241 -1.79609 H 1.33673 1.5838 -0.21795 H -1.33673 -1.5838 -0.21795 H -0.07745 -1.20052 1.99821 H 1.34954 -0.74554 1.07107 H -1.34954 0.74554 1.07107 H 0.07745 1.20052 1.99821 H 1.60042 -2.18216 -0.9091 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 0.251503 1.543319 -0.104486 2 6 0 -0.514277 2.196839 -0.978297 3 6 0 0.514277 -2.196839 -0.978297 4 6 0 -0.251503 -1.543319 -0.104486 5 6 0 0.251503 -0.732141 1.058427 6 6 0 -0.251503 0.732141 1.058427 7 1 0 0.088779 -2.772414 -1.796088 8 1 0 -1.600422 2.182155 -0.909103 9 1 0 -0.088779 2.772414 -1.796088 10 1 0 1.336730 1.583798 -0.217951 11 1 0 -1.336730 -1.583798 -0.217951 12 1 0 -0.077454 -1.200517 1.998214 13 1 0 1.349544 -0.745539 1.071066 14 1 0 -1.349544 0.745539 1.071066 15 1 0 0.077454 1.200517 1.998214 16 1 0 1.600422 -2.182155 -0.909103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333062 0.000000 3 C 3.849854 4.512464 0.000000 4 C 3.127355 3.849854 1.333062 0.000000 5 C 2.555403 3.648779 2.522426 1.504457 0.000000 6 C 1.504457 2.522426 3.648779 2.555403 1.548269 7 H 4.638270 5.072074 1.086792 2.118486 3.512470 8 H 2.117816 1.088446 4.863366 4.043037 3.974157 9 H 2.118486 1.086792 5.072074 4.638270 4.532764 10 H 1.091893 2.092886 3.943066 3.509162 2.858397 11 H 3.509162 3.943066 2.092886 1.091893 2.208381 12 H 3.472491 4.537892 3.194123 2.137558 1.100358 13 H 2.797586 4.041201 2.646475 2.140497 1.098195 14 H 2.140497 2.646475 4.041201 2.797586 2.178772 15 H 2.137558 3.194123 4.537892 3.472491 2.156075 16 H 4.043037 4.863366 1.088446 2.117816 2.791648 6 7 8 9 10 6 C 0.000000 7 H 4.532764 0.000000 8 H 2.791648 5.309227 0.000000 9 H 3.512470 5.547670 1.849382 0.000000 10 H 2.208381 4.798383 3.076131 2.436268 0.000000 11 H 2.858397 2.436268 3.837920 4.798383 4.145003 12 H 2.156075 4.110380 4.713215 5.493727 3.829323 13 H 2.178772 3.730727 4.603777 4.760813 2.662243 14 H 1.098195 4.760813 2.459243 3.730727 3.095208 15 H 1.100358 5.493727 3.497338 4.110380 2.577609 16 H 3.974157 1.849382 5.412264 5.309227 3.837920 11 12 13 14 15 11 H 0.000000 12 H 2.577609 0.000000 13 H 3.095208 1.761514 0.000000 14 H 2.662243 2.502988 3.083568 0.000000 15 H 3.829323 2.406026 2.502988 1.761514 0.000000 16 H 3.076131 3.497338 2.459243 4.603777 4.713215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251503 1.543319 -0.104486 2 6 0 -0.514277 2.196839 -0.978297 3 6 0 0.514277 -2.196839 -0.978297 4 6 0 -0.251503 -1.543319 -0.104486 5 6 0 0.251503 -0.732141 1.058427 6 6 0 -0.251503 0.732141 1.058427 7 1 0 0.088779 -2.772414 -1.796088 8 1 0 -1.600422 2.182155 -0.909103 9 1 0 -0.088779 2.772414 -1.796088 10 1 0 1.336730 1.583798 -0.217951 11 1 0 -1.336730 -1.583798 -0.217951 12 1 0 -0.077454 -1.200517 1.998214 13 1 0 1.349544 -0.745539 1.071066 14 1 0 -1.349544 0.745539 1.071066 15 1 0 0.077454 1.200517 1.998214 16 1 0 1.600422 -2.182155 -0.909103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8163393 2.0894238 1.7279792 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 B 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 216.6560326669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=19758713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610707637 A.U. after 12 cycles Convg = 0.6978D-08 -V/T = 2.0103 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=19463297. 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= 5.39D+01 4.12D+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= 8.70D+00 8.64D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-01 4.75D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 7.25D-04 3.08D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.45D-06 2.10D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.76D-09 5.89D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.41D-12 2.19D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 3.09D-15 7.77D-09. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 61.43 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76347 -0.70966 -0.62942 Alpha occ. eigenvalues -- -0.55323 -0.54868 -0.46614 -0.45447 -0.42899 Alpha occ. eigenvalues -- -0.42846 -0.39377 -0.36676 -0.35618 -0.33402 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24811 Alpha virt. eigenvalues -- 0.02500 0.02676 0.11237 0.11336 0.12986 Alpha virt. eigenvalues -- 0.14321 0.15283 0.17497 0.17979 0.18976 Alpha virt. eigenvalues -- 0.19552 0.19992 0.23965 0.29268 0.31384 Alpha virt. eigenvalues -- 0.36540 0.38767 0.48945 0.49535 0.51489 Alpha virt. eigenvalues -- 0.53728 0.53892 0.58336 0.62173 0.63053 Alpha virt. eigenvalues -- 0.65148 0.66101 0.68100 0.68230 0.71038 Alpha virt. eigenvalues -- 0.75276 0.77486 0.80885 0.85459 0.85729 Alpha virt. eigenvalues -- 0.85971 0.87881 0.89523 0.91408 0.92686 Alpha virt. eigenvalues -- 0.93915 0.95258 0.98153 0.98489 1.10933 Alpha virt. eigenvalues -- 1.12399 1.16392 1.23993 1.33576 1.34324 Alpha virt. eigenvalues -- 1.38606 1.48550 1.49221 1.61258 1.62559 Alpha virt. eigenvalues -- 1.66835 1.71073 1.75773 1.86717 1.88740 Alpha virt. eigenvalues -- 1.89362 1.95086 1.98684 1.98720 2.02321 Alpha virt. eigenvalues -- 2.12197 2.16639 2.20105 2.22312 2.25638 Alpha virt. eigenvalues -- 2.32524 2.36234 2.44817 2.46321 2.50966 Alpha virt. eigenvalues -- 2.59577 2.60967 2.76732 2.80200 2.87475 Alpha virt. eigenvalues -- 2.89943 4.08527 4.14686 4.18861 4.35840 Alpha virt. eigenvalues -- 4.38770 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751726 0.686503 0.001451 0.002722 -0.046758 0.398282 2 C 0.686503 5.005912 -0.000156 0.001451 -0.000671 -0.032937 3 C 0.001451 -0.000156 5.005912 0.686503 -0.032937 -0.000671 4 C 0.002722 0.001451 0.686503 4.751726 0.398282 -0.046758 5 C -0.046758 -0.000671 -0.032937 0.398282 5.065681 0.338008 6 C 0.398282 -0.032937 -0.000671 -0.046758 0.338008 5.065681 7 H -0.000024 0.000010 0.364672 -0.023812 0.005053 -0.000134 8 H -0.035091 0.368445 0.000006 -0.000007 0.000213 -0.012913 9 H -0.023812 0.364672 0.000010 -0.000024 -0.000134 0.005053 10 H 0.367076 -0.046722 0.000217 -0.000464 -0.001728 -0.059238 11 H -0.000464 0.000217 -0.046722 0.367076 -0.059238 -0.001728 12 H 0.004965 -0.000105 0.000313 -0.035505 0.361429 -0.037190 13 H -0.005590 0.000153 -0.006564 -0.039818 0.367774 -0.037223 14 H -0.039818 -0.006564 0.000153 -0.005590 -0.037223 0.367774 15 H -0.035505 0.000313 -0.000105 0.004965 -0.037190 0.361429 16 H -0.000007 0.000006 0.368445 -0.035091 -0.012913 0.000213 7 8 9 10 11 12 1 C -0.000024 -0.035091 -0.023812 0.367076 -0.000464 0.004965 2 C 0.000010 0.368445 0.364672 -0.046722 0.000217 -0.000105 3 C 0.364672 0.000006 0.000010 0.000217 -0.046722 0.000313 4 C -0.023812 -0.000007 -0.000024 -0.000464 0.367076 -0.035505 5 C 0.005053 0.000213 -0.000134 -0.001728 -0.059238 0.361429 6 C -0.000134 -0.012913 0.005053 -0.059238 -0.001728 -0.037190 7 H 0.569672 0.000000 0.000000 0.000001 -0.008360 -0.000211 8 H 0.000000 0.577624 -0.044168 0.006196 0.000017 -0.000008 9 H 0.000000 -0.044168 0.569672 -0.008360 0.000001 0.000003 10 H 0.000001 0.006196 -0.008360 0.613481 0.000039 -0.000055 11 H -0.008360 0.000017 0.000001 0.000039 0.613481 -0.001375 12 H -0.000211 -0.000008 0.000003 -0.000055 -0.001375 0.603632 13 H 0.000050 0.000015 0.000004 0.003978 0.005467 -0.034725 14 H 0.000004 0.007172 0.000050 0.005467 0.003978 -0.002670 15 H 0.000003 0.000179 -0.000211 -0.001375 -0.000055 -0.003251 16 H -0.044168 0.000000 0.000000 0.000017 0.006196 0.000179 13 14 15 16 1 C -0.005590 -0.039818 -0.035505 -0.000007 2 C 0.000153 -0.006564 0.000313 0.000006 3 C -0.006564 0.000153 -0.000105 0.368445 4 C -0.039818 -0.005590 0.004965 -0.035091 5 C 0.367774 -0.037223 -0.037190 -0.012913 6 C -0.037223 0.367774 0.361429 0.000213 7 H 0.000050 0.000004 0.000003 -0.044168 8 H 0.000015 0.007172 0.000179 0.000000 9 H 0.000004 0.000050 -0.000211 0.000000 10 H 0.003978 0.005467 -0.001375 0.000017 11 H 0.005467 0.003978 -0.000055 0.006196 12 H -0.034725 -0.002670 -0.003251 0.000179 13 H 0.598502 0.005251 -0.002670 0.007172 14 H 0.005251 0.598502 -0.034725 0.000015 15 H -0.002670 -0.034725 0.603632 -0.000008 16 H 0.007172 0.000015 -0.000008 0.577624 Mulliken atomic charges: 1 1 C -0.025655 2 C -0.340528 3 C -0.340528 4 C -0.025655 5 C -0.307649 6 C -0.307649 7 H 0.137245 8 H 0.132320 9 H 0.137245 10 H 0.121469 11 H 0.121469 12 H 0.144573 13 H 0.138225 14 H 0.138225 15 H 0.144573 16 H 0.132320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095814 2 C -0.070963 3 C -0.070963 4 C 0.095814 5 C -0.024851 6 C -0.024851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.048622 2 C -0.093375 3 C -0.093375 4 C 0.048622 5 C 0.129621 6 C 0.129621 7 H 0.017764 8 H 0.016729 9 H 0.017764 10 H -0.010875 11 H -0.010875 12 H -0.067261 13 H -0.041224 14 H -0.041224 15 H -0.067261 16 H 0.016729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037747 2 C -0.058883 3 C -0.058883 4 C 0.037747 5 C 0.021136 6 C 0.021136 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): = 754.0001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4390 Tot= 0.4390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8755 YY= -40.4227 ZZ= -37.5827 XY= 0.3184 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0848 YY= -2.4624 ZZ= 0.3776 XY= 0.3184 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6812 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6143 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9564 XYZ= 0.3995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7687 YYYY= -711.7700 ZZZZ= -247.5878 XXXY= 37.1060 XXXZ= 0.0000 YYYX= 44.2543 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9043 XXZZ= -62.3623 YYZZ= -139.0234 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4259 N-N= 2.166560326669D+02 E-N=-9.753427789553D+02 KE= 2.322191739016D+02 Symmetry A KE= 1.172009116838D+02 Symmetry B KE= 1.150182622177D+02 Exact polarizability: 60.289 -8.082 60.193 0.000 0.000 63.814 Approx polarizability: 91.783 -13.874 73.631 0.000 0.000 92.357 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 --- -7.0733 -2.1865 0.0009 0.0012 0.0013 14.8395 Low frequencies --- 69.0824 105.2403 111.4105 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 B A Frequencies -- 69.0738 105.2287 111.4091 Red. masses -- 2.8083 2.2226 1.9695 Frc consts -- 0.0079 0.0145 0.0144 IR Inten -- 0.0229 0.0267 0.0179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.07 -0.01 -0.12 -0.12 -0.01 0.12 0.08 2 6 -0.06 0.23 0.12 0.03 0.13 0.03 0.06 0.08 -0.01 3 6 0.06 -0.23 0.12 0.03 0.13 -0.03 -0.06 -0.08 -0.01 4 6 0.03 -0.01 -0.07 -0.01 -0.12 0.12 0.01 -0.12 0.08 5 6 -0.01 0.00 -0.06 -0.03 -0.03 0.07 0.09 0.03 -0.06 6 6 0.01 0.00 -0.06 -0.03 -0.03 -0.07 -0.09 -0.03 -0.06 7 1 0.09 -0.26 0.12 0.06 0.08 -0.01 -0.14 -0.21 0.11 8 1 -0.05 0.41 0.28 0.04 0.40 0.19 0.05 -0.07 -0.22 9 1 -0.09 0.26 0.12 0.06 0.08 0.01 0.14 0.21 0.11 10 1 -0.04 -0.15 -0.23 -0.01 -0.38 -0.27 0.00 0.28 0.28 11 1 0.04 0.15 -0.23 -0.01 -0.38 0.27 0.00 -0.28 0.28 12 1 -0.05 0.00 -0.07 -0.03 0.05 0.10 0.29 0.04 0.01 13 1 -0.01 -0.02 -0.01 -0.03 -0.01 0.07 0.10 0.17 -0.22 14 1 0.01 0.02 -0.01 -0.03 -0.01 -0.07 -0.10 -0.17 -0.22 15 1 0.05 0.00 -0.07 -0.03 0.05 -0.10 -0.29 -0.04 0.01 16 1 0.05 -0.41 0.28 0.04 0.40 -0.19 -0.05 0.07 -0.22 4 5 6 A B A Frequencies -- 264.8323 346.0790 423.2953 Red. masses -- 2.1308 1.7007 2.1013 Frc consts -- 0.0881 0.1200 0.2218 IR Inten -- 0.1368 1.9707 0.3606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.00 0.06 0.03 -0.06 0.12 -0.06 -0.01 2 6 0.06 0.00 -0.02 -0.05 0.02 0.02 -0.01 -0.08 0.11 3 6 -0.06 0.00 -0.02 -0.05 0.02 -0.02 0.01 0.08 0.11 4 6 0.08 0.14 0.00 0.06 0.03 0.06 -0.12 0.06 -0.01 5 6 0.13 0.05 0.03 0.02 -0.07 0.13 0.03 0.04 -0.10 6 6 -0.13 -0.05 0.03 0.02 -0.07 -0.13 -0.03 -0.04 -0.10 7 1 -0.21 0.14 -0.04 -0.16 0.27 -0.14 0.23 -0.02 0.07 8 1 0.06 0.27 -0.03 -0.05 -0.25 -0.02 0.00 -0.22 0.31 9 1 0.21 -0.14 -0.04 -0.16 0.27 0.14 -0.23 0.02 0.07 10 1 -0.08 -0.38 -0.05 0.06 0.28 0.05 0.12 -0.06 -0.02 11 1 0.08 0.38 -0.05 0.06 0.28 -0.05 -0.12 0.06 -0.02 12 1 0.28 -0.06 0.03 -0.22 0.04 0.09 0.29 0.02 -0.02 13 1 0.13 0.23 -0.07 0.02 -0.17 0.33 0.04 0.11 -0.37 14 1 -0.13 -0.23 -0.07 0.02 -0.17 -0.33 -0.04 -0.11 -0.37 15 1 -0.28 0.06 0.03 -0.22 0.04 -0.09 -0.29 -0.02 -0.02 16 1 -0.06 -0.27 -0.03 -0.05 -0.25 0.02 0.00 0.22 0.31 7 8 9 B A B Frequencies -- 437.8841 624.1523 664.3474 Red. masses -- 1.9845 1.4722 1.3993 Frc consts -- 0.2242 0.3379 0.3639 IR Inten -- 0.0613 5.8375 9.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 0.03 0.12 0.05 -0.01 0.09 0.04 2 6 -0.01 -0.08 0.09 -0.01 0.00 -0.03 -0.02 0.01 -0.04 3 6 -0.01 -0.08 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.04 4 6 0.11 -0.01 -0.02 -0.03 -0.12 0.05 -0.01 0.09 -0.04 5 6 -0.06 0.11 0.01 0.02 -0.04 0.01 0.05 -0.06 0.00 6 6 -0.06 0.11 -0.01 -0.02 0.04 0.01 0.05 -0.06 0.00 7 1 -0.23 -0.20 0.10 0.07 0.38 -0.33 0.03 -0.30 0.24 8 1 0.00 -0.06 0.40 0.00 0.25 0.21 -0.01 0.27 0.06 9 1 -0.23 -0.20 -0.10 -0.07 -0.38 -0.33 0.03 -0.30 -0.24 10 1 0.10 -0.18 -0.10 0.01 -0.16 -0.18 -0.03 -0.09 -0.18 11 1 0.10 -0.18 0.10 -0.01 0.16 -0.18 -0.03 -0.09 0.18 12 1 -0.23 0.07 -0.06 0.15 0.07 0.11 -0.25 -0.08 -0.12 13 1 -0.07 0.14 0.23 0.02 0.01 -0.13 0.04 -0.28 0.22 14 1 -0.07 0.14 -0.23 -0.02 -0.01 -0.13 0.04 -0.28 -0.22 15 1 -0.23 0.07 0.06 -0.15 -0.07 0.11 -0.25 -0.08 0.12 16 1 0.00 -0.06 -0.40 0.00 -0.25 0.21 -0.01 0.27 -0.06 10 11 12 A B B Frequencies -- 833.7714 878.7674 936.7379 Red. masses -- 2.2793 1.7582 1.3425 Frc consts -- 0.9336 0.8000 0.6940 IR Inten -- 0.0881 1.0557 52.5247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.10 0.07 0.08 -0.03 0.01 0.03 0.01 2 6 0.01 -0.05 0.06 0.02 0.04 -0.06 0.00 -0.09 -0.08 3 6 -0.01 0.05 0.06 0.02 0.04 0.06 0.00 -0.09 0.08 4 6 0.06 0.00 0.10 0.07 0.08 0.03 0.01 0.03 -0.01 5 6 -0.03 0.09 -0.17 -0.08 -0.10 0.00 0.00 0.00 -0.02 6 6 0.03 -0.09 -0.17 -0.08 -0.10 0.00 0.00 0.00 0.02 7 1 -0.20 0.25 0.02 -0.30 0.01 0.25 -0.01 0.42 -0.28 8 1 0.00 0.13 -0.03 0.03 -0.11 0.22 0.01 0.38 0.29 9 1 0.20 -0.25 0.02 -0.30 0.01 -0.25 -0.01 0.42 0.28 10 1 -0.07 -0.12 0.06 0.08 -0.04 0.01 0.00 -0.01 -0.01 11 1 0.07 0.12 0.06 0.08 -0.04 -0.01 0.00 -0.01 0.01 12 1 -0.36 0.35 -0.15 0.25 -0.28 0.03 -0.02 -0.03 -0.03 13 1 -0.04 -0.01 0.16 -0.07 0.18 -0.25 0.00 -0.01 0.00 14 1 0.04 0.01 0.16 -0.07 0.18 0.25 0.00 -0.01 0.00 15 1 0.36 -0.35 -0.15 0.25 -0.28 -0.03 -0.02 -0.03 0.03 16 1 0.00 -0.13 -0.03 0.03 -0.11 -0.22 0.01 0.38 -0.29 13 14 15 A A B Frequencies -- 938.1391 950.0033 992.6852 Red. masses -- 1.3512 1.2880 1.9010 Frc consts -- 0.7006 0.6849 1.1037 IR Inten -- 21.3861 3.8087 1.0373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 0.00 -0.02 0.04 0.07 2 6 0.01 0.10 0.07 -0.04 -0.01 0.04 -0.01 -0.05 0.04 3 6 -0.01 -0.10 0.07 0.04 0.01 0.04 -0.01 -0.05 -0.04 4 6 0.00 0.03 -0.02 0.00 0.02 0.00 -0.02 0.04 -0.07 5 6 0.01 0.00 0.00 -0.09 0.00 0.01 -0.01 -0.03 0.17 6 6 -0.01 0.00 0.00 0.09 0.00 0.01 -0.01 -0.03 -0.17 7 1 0.05 0.39 -0.31 -0.30 0.13 0.13 0.21 -0.26 -0.02 8 1 -0.01 -0.41 -0.25 -0.07 0.14 -0.31 -0.02 0.29 0.04 9 1 -0.05 -0.39 -0.31 0.30 -0.13 0.13 0.21 -0.26 0.02 10 1 0.01 0.00 0.03 -0.03 0.15 -0.23 -0.02 0.10 0.06 11 1 -0.01 0.00 0.03 0.03 -0.15 -0.23 -0.02 0.10 -0.06 12 1 -0.02 -0.01 -0.02 0.20 -0.02 0.10 0.29 0.06 0.31 13 1 0.01 0.00 0.03 -0.09 0.00 -0.32 0.00 0.26 -0.06 14 1 -0.01 0.00 0.03 0.09 0.00 -0.32 0.00 0.26 0.06 15 1 0.02 0.01 -0.02 -0.20 0.02 0.10 0.29 0.06 -0.31 16 1 0.01 0.41 -0.25 0.07 -0.14 -0.31 -0.02 0.29 -0.04 16 17 18 A B A Frequencies -- 1033.6506 1034.1742 1044.0402 Red. masses -- 1.5298 1.1244 1.5889 Frc consts -- 0.9630 0.7085 1.0205 IR Inten -- 4.8155 8.7207 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 0.02 0.05 0.03 0.01 -0.03 -0.05 2 6 0.00 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.02 -0.03 3 6 0.00 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 -0.02 -0.03 4 6 -0.02 -0.05 0.01 0.02 0.05 -0.03 -0.01 0.03 -0.05 5 6 -0.05 0.12 0.04 -0.01 -0.01 0.01 -0.05 0.13 0.05 6 6 0.05 -0.12 0.04 -0.01 -0.01 -0.01 0.05 -0.13 0.05 7 1 0.10 -0.21 0.04 0.12 0.13 -0.18 0.10 0.12 -0.19 8 1 0.00 -0.25 -0.13 -0.04 -0.16 -0.28 0.01 0.22 0.20 9 1 -0.10 0.21 0.04 0.12 0.13 0.18 -0.10 -0.12 -0.19 10 1 0.00 -0.36 -0.32 -0.01 -0.33 -0.41 0.03 0.42 0.22 11 1 0.00 0.36 -0.32 -0.01 -0.33 0.41 -0.03 -0.42 0.22 12 1 0.04 0.22 0.12 0.01 -0.11 -0.03 0.01 0.17 0.09 13 1 -0.04 0.18 0.05 0.00 0.17 0.04 -0.05 0.25 0.02 14 1 0.04 -0.18 0.05 0.00 0.17 -0.04 0.05 -0.25 0.02 15 1 -0.04 -0.22 0.12 0.01 -0.11 0.03 -0.01 -0.17 0.09 16 1 0.00 0.25 -0.13 -0.04 -0.16 0.28 -0.01 -0.22 0.20 19 20 21 B A A Frequencies -- 1061.9200 1203.7634 1250.9974 Red. masses -- 1.3180 2.1100 1.1779 Frc consts -- 0.8757 1.8014 1.0861 IR Inten -- 12.5751 0.0343 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.06 0.13 0.04 -0.07 -0.01 -0.05 -0.02 2 6 0.04 0.00 -0.02 -0.05 -0.03 0.04 0.00 0.01 -0.01 3 6 0.04 0.00 0.02 0.05 0.03 0.04 0.00 -0.01 -0.01 4 6 -0.06 0.03 -0.06 -0.13 -0.04 -0.07 0.01 0.05 -0.02 5 6 0.02 0.02 0.05 0.14 0.04 0.03 0.03 -0.07 0.00 6 6 0.02 0.02 -0.05 -0.14 -0.04 0.03 -0.03 0.07 0.00 7 1 -0.18 0.12 0.05 -0.22 0.10 0.13 0.04 -0.07 0.01 8 1 0.06 -0.24 0.15 -0.06 0.16 -0.22 -0.01 -0.02 -0.03 9 1 -0.18 0.12 -0.05 0.22 -0.10 0.13 -0.04 0.07 0.01 10 1 -0.04 -0.41 0.12 0.10 0.19 -0.26 0.00 0.03 0.05 11 1 -0.04 -0.41 -0.12 -0.10 -0.19 -0.26 0.00 -0.03 0.05 12 1 0.03 0.24 0.16 -0.14 0.12 -0.03 0.02 0.59 0.32 13 1 0.02 -0.26 -0.11 0.14 0.02 0.36 0.03 -0.17 -0.08 14 1 0.02 -0.26 0.11 -0.14 -0.02 0.36 -0.03 0.17 -0.08 15 1 0.03 0.24 -0.16 0.14 -0.12 -0.03 -0.02 -0.59 0.32 16 1 0.06 -0.24 -0.15 0.06 -0.16 -0.22 0.01 0.02 -0.03 22 23 24 B B A Frequencies -- 1260.8739 1335.7305 1336.2485 Red. masses -- 1.3931 1.2056 1.2613 Frc consts -- 1.3049 1.2674 1.3269 IR Inten -- 2.6261 3.0082 0.1865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.05 -0.05 0.01 0.01 0.06 0.01 -0.01 2 6 0.03 0.02 -0.03 0.07 -0.01 0.02 -0.08 0.01 -0.01 3 6 0.03 0.02 0.03 0.07 -0.01 -0.02 0.08 -0.01 -0.01 4 6 -0.08 -0.04 -0.05 -0.05 0.01 -0.01 -0.06 -0.01 -0.01 5 6 0.06 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.00 0.00 6 6 0.06 -0.01 -0.01 -0.02 -0.02 0.02 0.02 0.00 0.00 7 1 -0.16 0.07 0.10 0.02 -0.01 0.00 0.01 0.00 0.01 8 1 0.04 -0.08 0.12 0.09 -0.15 0.21 -0.10 0.17 -0.24 9 1 -0.16 0.07 -0.10 0.02 -0.01 0.00 -0.01 0.00 0.01 10 1 -0.08 0.00 0.04 -0.11 0.34 -0.48 0.14 -0.36 0.49 11 1 -0.08 0.00 -0.04 -0.11 0.34 0.48 -0.14 0.36 0.49 12 1 -0.03 -0.14 -0.09 -0.03 0.20 0.09 0.02 -0.01 0.02 13 1 0.06 0.49 0.37 -0.03 -0.03 -0.08 -0.02 0.06 0.00 14 1 0.06 0.49 -0.37 -0.03 -0.03 0.08 0.02 -0.06 0.00 15 1 -0.03 -0.14 0.09 -0.03 0.20 -0.09 -0.02 0.01 0.02 16 1 0.04 -0.08 -0.12 0.09 -0.15 -0.21 0.10 -0.17 -0.24 25 26 27 A B A Frequencies -- 1366.7223 1380.8303 1473.8467 Red. masses -- 1.3079 1.3725 1.1708 Frc consts -- 1.4395 1.5418 1.4985 IR Inten -- 1.2702 6.6657 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.04 -0.01 -0.02 0.02 -0.04 0.06 2 6 -0.01 0.01 -0.02 0.03 -0.01 0.01 0.02 -0.01 0.01 3 6 0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.02 0.01 0.01 4 6 -0.01 0.01 0.03 -0.04 -0.01 0.02 -0.02 0.04 0.06 5 6 0.03 0.10 0.02 0.00 0.08 0.08 0.01 -0.03 0.00 6 6 -0.03 -0.10 0.02 0.00 0.08 -0.08 -0.01 0.03 0.00 7 1 0.13 -0.03 -0.08 0.10 -0.01 -0.05 0.42 -0.12 -0.14 8 1 -0.02 0.09 -0.08 0.04 -0.13 0.15 -0.02 0.23 -0.33 9 1 -0.13 0.03 -0.08 0.10 -0.01 0.05 -0.42 0.12 -0.14 10 1 0.01 0.01 0.01 -0.06 0.06 -0.06 -0.01 0.09 -0.15 11 1 -0.01 -0.01 0.01 -0.06 0.06 0.06 0.01 -0.09 -0.15 12 1 0.00 -0.07 -0.07 0.06 -0.56 -0.21 -0.19 -0.01 -0.07 13 1 0.03 -0.64 -0.18 0.00 -0.22 -0.08 0.01 0.20 -0.11 14 1 -0.03 0.64 -0.18 0.00 -0.22 0.08 -0.01 -0.20 -0.11 15 1 0.00 0.07 -0.07 0.06 -0.56 0.21 0.19 0.01 -0.07 16 1 0.02 -0.09 -0.08 0.04 -0.13 -0.15 0.02 -0.23 -0.33 28 29 30 B B A Frequencies -- 1478.7128 1505.6743 1516.1701 Red. masses -- 1.2018 1.0975 1.1225 Frc consts -- 1.5483 1.4659 1.5203 IR Inten -- 1.7823 10.2889 0.1702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.02 2 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 -0.02 0.04 0.06 0.00 0.01 0.01 0.00 0.02 0.02 5 6 0.01 -0.03 -0.02 -0.04 0.01 -0.05 -0.04 0.00 -0.06 6 6 0.01 -0.03 0.02 -0.04 0.01 0.05 0.04 0.00 -0.06 7 1 0.45 -0.13 -0.15 0.07 -0.02 -0.03 0.15 -0.03 -0.05 8 1 0.01 -0.24 0.34 0.00 -0.05 0.05 0.00 0.09 -0.11 9 1 0.45 -0.13 0.15 0.07 -0.02 0.03 -0.15 0.03 -0.05 10 1 0.01 -0.11 0.17 0.00 -0.02 -0.01 -0.01 0.05 -0.04 11 1 0.01 -0.11 -0.17 0.00 -0.02 0.01 0.01 -0.05 -0.04 12 1 -0.11 0.07 -0.02 0.47 -0.02 0.13 0.45 -0.05 0.10 13 1 0.01 0.14 0.00 -0.03 -0.20 0.46 -0.03 -0.12 0.46 14 1 0.01 0.14 0.00 -0.03 -0.20 -0.46 0.03 0.12 0.46 15 1 -0.11 0.07 0.02 0.47 -0.02 -0.13 -0.45 0.05 0.10 16 1 0.01 -0.24 -0.34 0.00 -0.05 -0.05 0.00 -0.09 -0.11 31 32 33 A B B Frequencies -- 1734.5688 1734.6349 3014.0762 Red. masses -- 4.5326 4.4821 1.0637 Frc consts -- 8.0350 7.9460 5.6934 IR Inten -- 7.1050 6.7227 14.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.16 0.22 0.13 -0.16 0.21 0.00 0.00 0.00 2 6 -0.14 0.13 -0.18 -0.14 0.13 -0.18 0.00 0.00 0.00 3 6 0.14 -0.13 -0.18 -0.14 0.13 0.18 0.00 0.00 0.00 4 6 -0.13 0.16 0.22 0.13 -0.16 -0.21 0.00 0.00 0.00 5 6 0.01 -0.02 -0.04 -0.01 0.03 0.03 -0.01 0.02 -0.04 6 6 -0.01 0.02 -0.04 -0.01 0.03 -0.03 -0.01 0.02 0.04 7 1 -0.32 -0.02 -0.05 0.32 0.02 0.05 0.00 0.00 0.00 8 1 -0.14 -0.19 0.27 -0.14 -0.19 0.27 -0.01 0.00 0.00 9 1 0.32 0.02 -0.05 0.32 0.02 -0.05 0.00 0.00 0.00 10 1 0.10 0.15 -0.22 0.10 0.16 -0.23 0.00 0.00 0.00 11 1 -0.10 -0.15 -0.22 0.10 0.16 0.23 0.00 0.00 0.00 12 1 0.00 -0.06 -0.06 0.04 0.05 0.05 -0.20 -0.27 0.55 13 1 0.00 0.07 0.11 -0.01 -0.10 -0.08 0.28 0.00 -0.01 14 1 0.00 -0.07 0.11 -0.01 -0.10 0.08 0.28 0.00 0.01 15 1 0.00 0.06 -0.06 0.04 0.05 -0.05 -0.20 -0.27 -0.55 16 1 0.14 0.19 0.27 -0.14 -0.19 -0.27 -0.01 0.00 0.00 34 35 36 A A B Frequencies -- 3025.3560 3058.1822 3073.3260 Red. masses -- 1.0629 1.0995 1.0978 Frc consts -- 5.7317 6.0586 6.1091 IR Inten -- 62.0014 5.7374 36.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 -0.02 0.04 -0.06 -0.01 0.02 0.06 0.01 -0.02 6 6 -0.01 0.02 0.04 0.06 0.01 0.02 0.06 0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 0.01 0.00 0.00 0.05 0.00 -0.01 0.10 0.00 -0.01 11 1 -0.01 0.00 0.00 -0.05 0.00 -0.01 0.10 0.00 0.01 12 1 0.19 0.26 -0.52 0.09 0.14 -0.29 -0.07 -0.12 0.23 13 1 -0.35 0.00 0.01 0.61 0.00 0.01 -0.64 0.01 -0.01 14 1 0.35 0.00 0.01 -0.61 0.00 0.01 -0.64 0.01 0.01 15 1 -0.19 -0.26 -0.52 -0.09 -0.14 -0.29 -0.07 -0.12 -0.23 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A B B Frequencies -- 3135.0824 3136.4547 3155.8540 Red. masses -- 1.0832 1.0838 1.0660 Frc consts -- 6.2728 6.2818 6.2550 IR Inten -- 0.1046 52.3377 8.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.04 0.02 -0.03 3 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.02 0.03 4 6 0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.09 0.12 -0.07 -0.08 -0.12 -0.17 -0.21 -0.30 8 1 0.10 0.00 -0.01 0.08 0.00 -0.01 0.55 0.01 -0.04 9 1 -0.07 -0.09 0.12 -0.07 -0.08 0.12 -0.17 -0.21 0.30 10 1 0.67 0.03 -0.07 0.67 0.03 -0.07 -0.15 0.00 0.01 11 1 -0.67 -0.03 -0.07 0.67 0.03 0.07 -0.15 0.00 -0.01 12 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 0.00 0.01 13 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 -0.01 16 1 -0.10 0.00 -0.01 0.08 0.00 0.01 0.55 0.01 0.04 40 41 42 A A B Frequencies -- 3156.1421 3233.9264 3234.1488 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2593 6.8734 6.8743 IR Inten -- 4.0934 10.3452 32.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.02 -0.03 0.05 0.03 -0.04 -0.05 -0.03 0.04 3 6 0.04 -0.02 -0.03 -0.05 -0.03 -0.04 -0.05 -0.03 -0.04 4 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.17 0.21 0.30 0.22 0.30 0.42 0.21 0.29 0.42 8 1 0.55 0.01 -0.04 -0.42 0.00 0.02 0.43 0.00 -0.02 9 1 -0.17 -0.21 0.30 -0.22 -0.30 0.42 0.21 0.29 -0.42 10 1 -0.17 -0.01 0.02 -0.07 0.00 0.01 0.08 0.00 -0.01 11 1 0.17 0.01 0.02 0.07 0.00 0.01 0.08 0.00 0.01 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.55 -0.01 -0.04 0.42 0.00 0.02 0.43 0.00 0.02 ------------------- - 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 -- 310.28815 863.750651044.42300 X -0.13414 0.00000 0.99096 Y 0.99096 0.00000 0.13414 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27914 0.10028 0.08293 Rotational constants (GHZ): 5.81634 2.08942 1.72798 Zero-point vibrational energy 374141.1 (Joules/Mol) 89.42188 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.38 151.40 160.29 381.03 497.93 (Kelvin) 609.03 630.02 898.01 955.85 1199.61 1264.35 1347.76 1349.77 1366.84 1428.25 1487.19 1487.94 1502.14 1527.86 1731.94 1799.90 1814.11 1921.82 1922.56 1966.41 1986.70 2120.53 2127.54 2166.33 2181.43 2495.65 2495.75 4336.58 4352.81 4400.04 4421.83 4510.68 4512.65 4540.56 4540.98 4652.89 4653.21 Zero-point correction= 0.142503 (Hartree/Particle) Thermal correction to Energy= 0.149769 Thermal correction to Enthalpy= 0.150713 Thermal correction to Gibbs Free Energy= 0.111610 Sum of electronic and zero-point Energies= -234.468205 Sum of electronic and thermal Energies= -234.460939 Sum of electronic and thermal Enthalpies= -234.459995 Sum of electronic and thermal Free Energies= -234.499097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.981 25.412 82.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.751 Vibrational 92.204 19.451 17.417 Vibration 1 0.598 1.969 4.180 Vibration 2 0.605 1.945 3.355 Vibration 3 0.607 1.940 3.244 Vibration 4 0.671 1.737 1.630 Vibration 5 0.724 1.583 1.184 Vibration 6 0.785 1.420 0.881 Vibration 7 0.798 1.388 0.833 Q Log10(Q) Ln(Q) Total Bot 0.460164D-51 -51.337087 -118.208012 Total V=0 0.162004D+15 14.209526 32.718643 Vib (Bot) 0.166258D-63 -63.779216 -146.857072 Vib (Bot) 1 0.298620D+01 0.475120 1.094003 Vib (Bot) 2 0.194828D+01 0.289652 0.666947 Vib (Bot) 3 0.183782D+01 0.264304 0.608581 Vib (Bot) 4 0.731658D+00 -0.135692 -0.312442 Vib (Bot) 5 0.534465D+00 -0.272080 -0.626488 Vib (Bot) 6 0.413768D+00 -0.383243 -0.882449 Vib (Bot) 7 0.395452D+00 -0.402907 -0.927727 Vib (V=0) 0.585326D+02 1.767397 4.069583 Vib (V=0) 1 0.352777D+01 0.547501 1.260667 Vib (V=0) 2 0.251142D+01 0.399919 0.920847 Vib (V=0) 3 0.240462D+01 0.381047 0.877393 Vib (V=0) 4 0.138618D+01 0.141821 0.326555 Vib (V=0) 5 0.123188D+01 0.090570 0.208544 Vib (V=0) 6 0.114900D+01 0.060321 0.138894 Vib (V=0) 7 0.113748D+01 0.055944 0.128816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.946960D+05 4.976331 11.458427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017469 0.000007315 0.000002528 2 6 -0.000020522 0.000000460 0.000002700 3 6 0.000020522 -0.000000460 0.000002700 4 6 -0.000017469 -0.000007315 0.000002528 5 6 0.000010800 -0.000003673 0.000011782 6 6 -0.000010800 0.000003673 0.000011782 7 1 -0.000001869 0.000000769 -0.000004711 8 1 -0.000001612 -0.000002265 -0.000002452 9 1 0.000001869 -0.000000769 -0.000004711 10 1 -0.000005816 0.000001668 -0.000000277 11 1 0.000005816 -0.000001668 -0.000000277 12 1 -0.000003017 -0.000000896 -0.000004703 13 1 -0.000003614 0.000001021 -0.000004867 14 1 0.000003614 -0.000001021 -0.000004867 15 1 0.000003017 0.000000896 -0.000004703 16 1 0.000001612 0.000002265 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020522 RMS 0.000007098 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 --- 0.00047 0.00092 0.00109 0.00552 0.00858 Eigenvalues --- 0.01389 0.01468 0.02723 0.02791 0.04650 Eigenvalues --- 0.04759 0.04952 0.05484 0.06107 0.06402 Eigenvalues --- 0.07150 0.08074 0.09530 0.09586 0.10218 Eigenvalues --- 0.12046 0.14376 0.15470 0.16938 0.18408 Eigenvalues --- 0.19428 0.22343 0.23318 0.31693 0.39652 Eigenvalues --- 0.52623 0.58347 0.59048 0.68956 0.76072 Eigenvalues --- 0.76195 0.80822 0.86755 0.94055 0.96464 Eigenvalues --- 1.48400 1.48547 Angle between quadratic step and forces= 84.82 degrees. ClnCor: largest displacement from symmetrization is 8.35D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.34D-15 for atom 12. TrRot= 0.000000 0.000000 0.000031 -0.000009 0.000000 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47527 0.00002 0.00000 0.00034 0.00040 0.47567 Y1 2.91645 0.00001 0.00000 0.00004 0.00003 2.91648 Z1 -0.19745 0.00000 0.00000 0.00038 0.00041 -0.19704 X2 -0.97184 -0.00002 0.00000 0.00033 0.00040 -0.97144 Y2 4.15142 0.00000 0.00000 -0.00119 -0.00117 4.15025 Z2 -1.84871 0.00000 0.00000 -0.00056 -0.00052 -1.84924 X3 0.97184 0.00002 0.00000 -0.00033 -0.00040 0.97144 Y3 -4.15142 0.00000 0.00000 0.00119 0.00117 -4.15025 Z3 -1.84871 0.00000 0.00000 -0.00056 -0.00052 -1.84924 X4 -0.47527 -0.00002 0.00000 -0.00034 -0.00040 -0.47567 Y4 -2.91645 -0.00001 0.00000 -0.00004 -0.00003 -2.91648 Z4 -0.19745 0.00000 0.00000 0.00038 0.00041 -0.19704 X5 0.47527 0.00001 0.00000 -0.00013 -0.00016 0.47511 Y5 -1.38355 0.00000 0.00000 -0.00008 -0.00009 -1.38364 Z5 2.00014 0.00001 0.00000 0.00035 0.00038 2.00052 X6 -0.47527 -0.00001 0.00000 0.00013 0.00016 -0.47511 Y6 1.38355 0.00000 0.00000 0.00008 0.00009 1.38364 Z6 2.00014 0.00001 0.00000 0.00035 0.00038 2.00052 X7 0.16777 0.00000 0.00000 -0.00042 -0.00051 0.16726 Y7 -5.23910 0.00000 0.00000 0.00138 0.00137 -5.23773 Z7 -3.39411 0.00000 0.00000 -0.00066 -0.00063 -3.39474 X8 -3.02436 0.00000 0.00000 0.00029 0.00037 -3.02399 Y8 4.12368 0.00000 0.00000 -0.00219 -0.00214 4.12154 Z8 -1.71796 0.00000 0.00000 -0.00138 -0.00135 -1.71930 X9 -0.16777 0.00000 0.00000 0.00042 0.00051 -0.16726 Y9 5.23910 0.00000 0.00000 -0.00138 -0.00137 5.23773 Z9 -3.39411 0.00000 0.00000 -0.00066 -0.00063 -3.39474 X10 2.52605 -0.00001 0.00000 0.00037 0.00042 2.52648 Y10 2.99294 0.00000 0.00000 0.00094 0.00089 2.99384 Z10 -0.41187 0.00000 0.00000 0.00110 0.00113 -0.41074 X11 -2.52605 0.00001 0.00000 -0.00037 -0.00042 -2.52648 Y11 -2.99294 0.00000 0.00000 -0.00094 -0.00089 -2.99384 Z11 -0.41187 0.00000 0.00000 0.00110 0.00113 -0.41074 X12 -0.14637 0.00000 0.00000 -0.00019 -0.00023 -0.14660 Y12 -2.26865 0.00000 0.00000 0.00000 0.00000 -2.26865 Z12 3.77608 0.00000 0.00000 0.00035 0.00038 3.77646 X13 2.55027 0.00000 0.00000 -0.00015 -0.00018 2.55009 Y13 -1.40886 0.00000 0.00000 -0.00026 -0.00030 -1.40917 Z13 2.02402 0.00000 0.00000 0.00017 0.00020 2.02422 X14 -2.55027 0.00000 0.00000 0.00015 0.00018 -2.55009 Y14 1.40886 0.00000 0.00000 0.00026 0.00030 1.40917 Z14 2.02402 0.00000 0.00000 0.00017 0.00020 2.02422 X15 0.14637 0.00000 0.00000 0.00019 0.00023 0.14660 Y15 2.26865 0.00000 0.00000 0.00000 0.00000 2.26865 Z15 3.77608 0.00000 0.00000 0.00035 0.00038 3.77646 X16 3.02436 0.00000 0.00000 -0.00029 -0.00037 3.02399 Y16 -4.12368 0.00000 0.00000 0.00219 0.00214 -4.12154 Z16 -1.71796 0.00000 0.00000 -0.00138 -0.00135 -1.71930 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:58:01 2012.