Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51161/Gau-11979.inp -scrdir=/home/scan-user-1/run/51161/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 9-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.403459.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; ----------------------------------- TS frequency (chair) B3LYP/6-31G(d) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95037 1.21861 -0.2542 H 1.31165 2.14523 0.19154 H 0.81426 1.29987 -1.33119 C 1.4314 -0.00003 0.26017 H 1.82319 -0.00003 1.2779 C 0.95032 -1.21864 -0.2542 H 0.81421 -1.2999 -1.33119 H 1.31157 -2.14528 0.19153 C -0.95032 1.21864 0.2542 H -1.31157 2.14528 -0.19153 H -0.81421 1.2999 1.33119 C -1.4314 0.00003 -0.26017 H -1.82319 0.00003 -1.2779 C -0.95037 -1.21861 0.2542 H -0.81426 -1.29987 1.33119 H -1.31165 -2.14523 -0.19154 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 0.950369 1.218607 -0.254202 2 1 0 1.311651 2.145233 0.191535 3 1 0 0.814261 1.299872 -1.331185 4 6 0 1.431399 -0.000027 0.260172 5 1 0 1.823188 -0.000034 1.277903 6 6 0 0.950321 -1.218642 -0.254202 7 1 0 0.814213 -1.299901 -1.331185 8 1 0 1.311571 -2.145282 0.191533 9 6 0 -0.950321 1.218643 0.254202 10 1 0 -1.311572 2.145282 -0.191534 11 1 0 -0.814213 1.299902 1.331185 12 6 0 -1.431399 0.000027 -0.260172 13 1 0 -1.823188 0.000033 -1.277903 14 6 0 -0.950368 -1.218607 0.254202 15 1 0 -0.814260 -1.299874 1.331185 16 1 0 -1.311650 -2.145234 -0.191536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407494 2.149696 2.145464 0.000000 5 H 2.143419 2.458462 3.084644 1.090539 0.000000 6 C 2.437249 3.412462 2.742502 1.407494 2.143420 7 H 2.742501 3.799351 2.599773 2.145462 3.084643 8 H 3.412462 4.290515 3.799352 2.149695 2.458463 9 C 1.967510 2.445202 2.373563 2.675403 3.197732 10 H 2.445206 2.651045 2.555912 3.511450 4.072879 11 H 2.373565 2.555912 3.120920 2.807073 2.940843 12 C 2.675405 3.511449 2.807072 2.909703 3.599724 13 H 3.197734 4.072879 2.940843 3.599724 4.452887 14 C 3.132298 4.054143 3.459784 2.675404 3.197733 15 H 3.459785 4.205599 4.061893 2.807072 2.940843 16 H 4.054144 5.043467 4.205598 3.511449 4.072879 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811271 0.000000 9 C 3.132295 3.459783 4.054143 0.000000 10 H 4.054143 4.205598 5.043467 1.089882 0.000000 11 H 3.459783 4.061891 4.205598 1.088587 1.811272 12 C 2.675403 2.807072 3.511449 1.407495 2.149695 13 H 3.197731 2.940842 4.072878 2.143421 2.458463 14 C 1.967509 2.373564 2.445204 2.437250 3.412462 15 H 2.373562 3.120919 2.555911 2.742505 3.799354 16 H 2.445202 2.555911 2.651043 3.412464 4.290516 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084644 1.090539 0.000000 14 C 2.742502 1.407494 2.143419 0.000000 15 H 2.599776 2.145465 3.084645 1.088587 0.000000 16 H 3.799353 2.149697 2.458462 1.089883 1.811273 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 -0.950363 -1.218611 -0.254202 2 1 0 -1.311641 -2.145239 0.191535 3 1 0 -0.814255 -1.299876 -1.331185 4 6 0 -1.431399 0.000021 0.260172 5 1 0 -1.823188 0.000026 1.277903 6 6 0 -0.950326 1.218638 -0.254202 7 1 0 -0.814219 1.299897 -1.331185 8 1 0 -1.311580 2.145276 0.191533 9 6 0 0.950327 -1.218639 0.254202 10 1 0 1.311582 -2.145276 -0.191534 11 1 0 0.814219 -1.299898 1.331185 12 6 0 1.431399 -0.000020 -0.260172 13 1 0 1.823188 -0.000025 -1.277903 14 6 0 0.950363 1.218611 0.254202 15 1 0 0.814254 1.299878 1.331185 16 1 0 1.311641 2.145240 -0.191536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148375 4.0709611 2.4592882 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 230.6289492804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 12 cycles Convg = 0.8500D-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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.08D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552865 -0.053272 -0.047611 2 H 0.359563 0.577365 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552865 -0.028095 -0.033089 4.831600 0.377857 0.552865 5 H -0.053272 -0.007270 0.005619 0.377857 0.616933 -0.053272 6 C -0.047611 0.005478 -0.008052 0.552865 -0.053272 5.092115 7 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 9 C 0.148789 -0.009393 -0.023418 -0.040064 -0.001121 -0.021659 10 H -0.009393 -0.000789 -0.002091 0.002173 -0.000048 0.000565 11 H -0.023418 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.000547 -0.040064 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021659 0.000565 -0.000150 -0.040064 -0.001121 0.148789 15 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023418 16 H 0.000565 -0.000002 -0.000044 0.002173 -0.000048 -0.009394 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148789 -0.009393 -0.023418 -0.040064 2 H -0.000122 -0.000204 -0.009393 -0.000789 -0.002091 0.002173 3 H 0.004809 -0.000122 -0.023418 -0.002091 0.002412 -0.007663 4 C -0.033089 -0.028095 -0.040064 0.002173 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.375396 0.359563 -0.021659 0.000565 -0.000150 -0.040064 7 H 0.575623 -0.041723 -0.000150 -0.000044 0.000066 -0.007663 8 H -0.041723 0.577365 0.000565 -0.000002 -0.000044 0.002173 9 C -0.000150 0.000565 5.092115 0.359563 0.375396 0.552864 10 H -0.000044 -0.000002 0.359563 0.577365 -0.041723 -0.028095 11 H 0.000066 -0.000044 0.375396 -0.041723 0.575623 -0.033089 12 C -0.007663 0.002173 0.552864 -0.028095 -0.033089 4.831600 13 H 0.001524 -0.000048 -0.053272 -0.007270 0.005619 0.377857 14 C -0.023418 -0.009393 -0.047611 0.005478 -0.008052 0.552864 15 H 0.002412 -0.002091 -0.008052 -0.000122 0.004809 -0.033089 16 H -0.002091 -0.000789 0.005478 -0.000204 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 -0.021659 -0.000150 0.000565 2 H -0.000048 0.000565 -0.000044 -0.000002 3 H 0.001524 -0.000150 0.000066 -0.000044 4 C -0.000547 -0.040064 -0.007663 0.002173 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 0.148789 -0.023418 -0.009394 7 H 0.001524 -0.023418 0.002412 -0.002091 8 H -0.000048 -0.009393 -0.002091 -0.000789 9 C -0.053272 -0.047611 -0.008052 0.005478 10 H -0.007270 0.005478 -0.000122 -0.000204 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377857 0.552864 -0.033089 -0.028095 13 H 0.616932 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092115 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.045887 5 H 0.114867 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.330029 10 H 0.144637 11 H 0.150902 12 C -0.045887 13 H 0.114867 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068980 6 C -0.034490 9 C -0.034490 12 C 0.068980 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 H -0.001759 3 H -0.029317 4 C -0.199729 5 H 0.009252 6 C 0.126315 7 H -0.029317 8 H -0.001759 9 C 0.126314 10 H -0.001759 11 H -0.029317 12 C -0.199729 13 H 0.009252 14 C 0.126315 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C -0.190476 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 H 0.000000 11 H 0.000000 12 C -0.190476 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0006 XXXZ= -10.2052 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306289492804D+02 E-N=-1.003393094466D+03 KE= 2.321957749194D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.563 -14.515 0.000 78.977 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 --- -565.5347 0.0002 0.0005 0.0007 21.8405 27.2451 Low frequencies --- 39.6915 194.4976 267.9712 ****** 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 -- -565.5347 194.4976 267.9380 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 11 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 16 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.6127 387.7326 439.3663 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9913 518.3559 780.3195 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2471 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 2 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 7 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4986 828.5255 882.7238 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4223 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 3 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 8 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 16 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.5645 988.7923 990.0062 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 2 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 8 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 17 18 A A A Frequencies -- 1002.1488 1036.7496 1053.4063 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 2 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 3 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 7 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 8 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 15 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0572 1127.1795 1127.5263 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 2 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 3 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 7 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 8 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 9 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 15 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 16 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8369 1260.0162 1271.6603 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 3 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 9 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1184 1301.6560 1439.5469 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 3 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5582 1549.5187 1550.5102 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 3 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 6 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 7 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 8 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0672 1609.5403 3127.8845 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 3 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 7 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 8 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 15 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.9191 3132.0891 3132.6208 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1112 6.1299 IR Inten -- 25.2922 52.7863 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 3 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 6 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 7 1 0.05 0.01 -0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 8 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 9 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 11 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 12 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3143.6741 3144.9548 3196.4111 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3289 6.7111 IR Inten -- 21.8231 0.0000 11.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 3 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 8 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 16 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3199.7270 3200.5422 3202.7682 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 3 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.33 -0.05 -0.03 0.36 -0.05 -0.03 0.35 8 1 0.11 -0.29 -0.14 -0.11 0.30 0.14 -0.11 0.28 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 11 1 -0.05 -0.03 0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.73558 443.32067 733.84698 X 0.99990 0.00001 -0.01409 Y -0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.70 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.14 4523.04 4524.88 4598.92 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882891D-52 -52.054093 -119.858978 Total V=0 0.193282D+14 13.286191 30.592586 Vib (Bot) 0.234000D-64 -64.630785 -148.817882 Vib (Bot) 1 0.102731D+01 0.011702 0.026945 Vib (Bot) 2 0.722048D+00 -0.141434 -0.325664 Vib (Bot) 3 0.482833D+00 -0.316203 -0.728084 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393654D+00 -0.404885 -0.932283 Vib (Bot) 6 0.341363D+00 -0.466784 -1.074809 Vib (Bot) 7 0.311865D+00 -0.506033 -1.165185 Vib (V=0) 0.512270D+01 0.709499 1.633682 Vib (V=0) 1 0.164253D+01 0.215513 0.496236 Vib (V=0) 2 0.137827D+01 0.139333 0.320827 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001319 0.000028991 -0.000011724 2 1 -0.000000874 -0.000004705 0.000000518 3 1 0.000004466 -0.000000024 0.000003728 4 6 0.000012790 0.000000227 0.000037254 5 1 -0.000004293 -0.000000064 -0.000007834 6 6 -0.000000474 -0.000029289 -0.000011569 7 1 0.000004181 0.000000031 0.000003416 8 1 -0.000001174 0.000004917 0.000000550 9 6 0.000000159 0.000028424 0.000011201 10 1 0.000001239 -0.000004797 -0.000000504 11 1 -0.000004185 0.000000022 -0.000003452 12 6 -0.000012415 0.000000110 -0.000036774 13 1 0.000004302 0.000000149 0.000007866 14 6 0.000000982 -0.000029597 0.000011349 15 1 -0.000004508 0.000000186 -0.000003812 16 1 0.000001123 0.000005417 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037254 RMS 0.000012383 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 --- -0.13815 0.00299 0.00952 0.01197 0.01294 Eigenvalues --- 0.01682 0.01963 0.02364 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04706 0.04983 0.05140 Eigenvalues --- 0.06650 0.06966 0.07657 0.08584 0.08922 Eigenvalues --- 0.08997 0.14202 0.15228 0.15233 0.15897 Eigenvalues --- 0.16168 0.19146 0.20999 0.27684 0.32604 Eigenvalues --- 0.41573 0.49399 0.61260 0.64809 0.80464 Eigenvalues --- 0.90079 0.90441 0.90916 1.02092 1.08374 Eigenvalues --- 1.09676 1.19446 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X6 X1 X14 Z1 1 -0.48154 -0.48154 0.48153 0.48153 -0.08756 Z14 Z6 Z9 Y12 Y4 1 -0.08756 0.08756 0.08756 0.07123 0.07123 Angle between quadratic step and forces= 71.33 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79594 0.00000 0.00000 0.00009 0.00008 1.79602 Y1 2.30283 0.00003 0.00000 0.00006 0.00006 2.30289 Z1 -0.48037 -0.00001 0.00000 -0.00004 -0.00004 -0.48041 X2 2.47866 0.00000 0.00000 0.00010 0.00010 2.47876 Y2 4.05390 0.00000 0.00000 0.00002 0.00002 4.05392 Z2 0.36195 0.00000 0.00000 0.00000 0.00000 0.36195 X3 1.53873 0.00000 0.00000 0.00008 0.00008 1.53881 Y3 2.45640 0.00000 0.00000 0.00005 0.00005 2.45646 Z3 -2.51558 0.00000 0.00000 -0.00002 -0.00002 -2.51560 X4 2.70495 0.00001 0.00000 0.00002 0.00002 2.70497 Y4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Z4 0.49165 0.00004 0.00000 0.00002 0.00002 0.49167 X5 3.44533 0.00000 0.00000 0.00005 0.00005 3.44538 Y5 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Z5 2.41489 -0.00001 0.00000 -0.00003 -0.00003 2.41485 X6 1.79585 0.00000 0.00000 0.00009 0.00009 1.79594 Y6 -2.30290 -0.00003 0.00000 -0.00006 -0.00006 -2.30296 Z6 -0.48037 -0.00001 0.00000 -0.00004 -0.00004 -0.48041 X7 1.53864 0.00000 0.00000 0.00008 0.00008 1.53872 Y7 -2.45646 0.00000 0.00000 -0.00006 -0.00006 -2.45651 Z7 -2.51558 0.00000 0.00000 -0.00002 -0.00003 -2.51560 X8 2.47851 0.00000 0.00000 0.00010 0.00010 2.47861 Y8 -4.05400 0.00000 0.00000 -0.00002 -0.00002 -4.05401 Z8 0.36194 0.00000 0.00000 0.00000 0.00000 0.36194 X9 -1.79585 0.00000 0.00000 -0.00009 -0.00009 -1.79594 Y9 2.30290 0.00003 0.00000 0.00006 0.00006 2.30296 Z9 0.48037 0.00001 0.00000 0.00004 0.00004 0.48041 X10 -2.47851 0.00000 0.00000 -0.00010 -0.00010 -2.47861 Y10 4.05400 0.00000 0.00000 0.00002 0.00002 4.05401 Z10 -0.36195 0.00000 0.00000 0.00000 0.00000 -0.36195 X11 -1.53864 0.00000 0.00000 -0.00008 -0.00008 -1.53872 Y11 2.45646 0.00000 0.00000 0.00005 0.00005 2.45651 Z11 2.51558 0.00000 0.00000 0.00002 0.00002 2.51560 X12 -2.70495 -0.00001 0.00000 -0.00002 -0.00002 -2.70497 Y12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Z12 -0.49165 -0.00004 0.00000 -0.00002 -0.00002 -0.49167 X13 -3.44533 0.00000 0.00000 -0.00005 -0.00005 -3.44538 Y13 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Z13 -2.41489 0.00001 0.00000 0.00003 0.00003 -2.41485 X14 -1.79594 0.00000 0.00000 -0.00008 -0.00008 -1.79602 Y14 -2.30283 -0.00003 0.00000 -0.00006 -0.00006 -2.30289 Z14 0.48037 0.00001 0.00000 0.00003 0.00003 0.48041 X15 -1.53873 0.00000 0.00000 -0.00008 -0.00008 -1.53881 Y15 -2.45641 0.00000 0.00000 -0.00005 -0.00005 -2.45646 Z15 2.51558 0.00000 0.00000 0.00002 0.00002 2.51560 X16 -2.47866 0.00000 0.00000 -0.00010 -0.00010 -2.47876 Y16 -4.05390 0.00001 0.00000 -0.00002 -0.00002 -4.05392 Z16 -0.36195 0.00000 0.00000 0.00000 0.00000 -0.36195 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.099292D-09 Optimization completed. -- Stationary point found. 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THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 5 minutes 29.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 9 12:54:26 2011.