Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Allyl Fragment\Chair TS\CHAIR_T S_OPT_AG_321G_ACTUAL_V3_with_chk.chk ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; --------------------------- chair_TS_opt_AG_321G_actual --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97719 -1.20605 -0.25679 H -0.82293 -1.27787 -1.31747 H -1.30105 -2.12562 0.19846 C -1.41248 0.00016 0.27768 H -1.8043 0.00018 1.27964 C -0.9769 1.20629 -0.25674 H -1.30049 2.12592 0.19859 H -0.82271 1.27812 -1.31742 C 0.97689 -1.20628 0.2568 H 0.82266 -1.27804 1.31748 H 1.30051 -2.12593 -0.19846 C 1.41247 -0.00018 -0.27768 H 1.80425 -0.00025 -1.27966 C 0.97721 1.20605 0.25674 H 1.30104 2.12559 -0.1986 H 0.82307 1.27791 1.31743 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 -0.977194 -1.206048 -0.256793 2 1 0 -0.822925 -1.277874 -1.317470 3 1 0 -1.301054 -2.125624 0.198457 4 6 0 -1.412478 0.000161 0.277677 5 1 0 -1.804301 0.000181 1.279639 6 6 0 -0.976900 1.206290 -0.256738 7 1 0 -1.300493 2.125924 0.198588 8 1 0 -0.822706 1.278115 -1.317424 9 6 0 0.976891 -1.206277 0.256795 10 1 0 0.822661 -1.278041 1.317482 11 1 0 1.300507 -2.125934 -0.198461 12 6 0 1.412469 -0.000175 -0.277678 13 1 0 1.804246 -0.000251 -1.279658 14 6 0 0.977205 1.206050 0.256740 15 1 0 1.301040 2.125591 -0.198596 16 1 0 0.823070 1.277906 1.317427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075992 1.801478 0.000000 4 C 1.389270 2.127308 2.130177 0.000000 5 H 2.121254 3.056387 2.437470 1.075850 0.000000 6 C 2.412338 2.705537 3.378451 1.389271 2.121260 7 H 3.378451 3.756640 4.251548 2.130179 2.437474 8 H 2.705526 2.555989 3.756614 2.127286 3.056367 9 C 2.020451 2.392232 2.457160 2.676754 3.199497 10 H 2.392280 3.106594 2.545737 2.776840 2.921680 11 H 2.457135 2.545653 2.631666 3.479551 4.042892 12 C 2.676762 2.776809 3.479575 2.879018 3.573912 13 H 3.199470 2.921605 4.042885 3.573878 4.423982 14 C 3.146682 3.447968 4.036572 2.676788 3.199565 15 H 4.036528 4.164935 5.000137 3.479579 4.042980 16 H 3.448064 4.022933 4.165095 2.776938 2.921829 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074239 1.801486 0.000000 9 C 3.146664 4.036512 3.448031 0.000000 10 H 3.447969 4.164935 4.022921 1.074241 0.000000 11 H 4.036545 5.000115 4.165052 1.075990 1.801483 12 C 2.676767 3.479553 2.776888 1.389270 2.127287 13 H 3.199512 4.042924 2.921733 2.121250 3.056369 14 C 2.020442 2.457124 2.392251 2.412327 2.705507 15 H 2.457134 2.631678 2.545641 3.378431 3.756601 16 H 2.392283 2.545674 3.106609 2.705507 2.555947 11 12 13 14 15 11 H 0.000000 12 C 2.130179 0.000000 13 H 2.437472 1.075850 0.000000 14 C 3.378439 1.389257 2.121244 0.000000 15 H 4.251525 2.130153 2.437440 1.075991 0.000000 16 H 3.756593 2.127262 3.056345 1.074234 1.801486 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 0.977196 -1.206046 0.256793 2 1 0 0.822927 -1.277872 1.317470 3 1 0 1.301058 -2.125622 -0.198457 4 6 0 1.412478 0.000164 -0.277677 5 1 0 1.804301 0.000184 -1.279639 6 6 0 0.976898 1.206292 0.256738 7 1 0 1.300489 2.125926 -0.198588 8 1 0 0.822704 1.278117 1.317424 9 6 0 -0.976889 -1.206279 -0.256795 10 1 0 -0.822659 -1.278042 -1.317482 11 1 0 -1.300503 -2.125936 0.198461 12 6 0 -1.412469 -0.000178 0.277678 13 1 0 -1.804246 -0.000254 1.279658 14 6 0 -0.977207 1.206048 -0.256740 15 1 0 -1.301044 2.125589 0.198596 16 1 0 -0.823072 1.277905 -1.317427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907277 4.0337488 2.4716860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7604072894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322477 A.U. after 10 cycles Convg = 0.7343D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-12 6.82D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-13 1.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-14 3.97D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48857 1.61264 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77719 1.95841 2.00061 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373137 0.397083 0.387643 0.438455 -0.042376 -0.112854 2 H 0.397083 0.474393 -0.024077 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024077 0.471753 -0.044479 -0.002378 0.003385 4 C 0.438455 -0.049728 -0.044479 5.303751 0.407689 0.438451 5 H -0.042376 0.002274 -0.002378 0.407689 0.468726 -0.042374 6 C -0.112854 0.000555 0.003385 0.438451 -0.042374 5.373138 7 H 0.003385 -0.000042 -0.000062 -0.044479 -0.002378 0.387643 8 H 0.000555 0.001855 -0.000042 -0.049732 0.002274 0.397085 9 C 0.093315 -0.021005 -0.010549 -0.055811 0.000216 -0.018450 10 H -0.021002 0.000959 -0.000563 -0.006388 0.000398 0.000461 11 H -0.010550 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055810 -0.006388 0.001083 -0.052660 0.000010 -0.055811 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018449 0.000461 0.000187 -0.055806 0.000217 0.093317 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010550 16 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021001 7 8 9 10 11 12 1 C 0.003385 0.000555 0.093315 -0.021002 -0.010550 -0.055810 2 H -0.000042 0.001855 -0.021005 0.000959 -0.000563 -0.006388 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000292 0.001083 4 C -0.044479 -0.049732 -0.055811 -0.006388 0.001083 -0.052660 5 H -0.002378 0.002274 0.000216 0.000398 -0.000016 0.000010 6 C 0.387643 0.397085 -0.018450 0.000461 0.000187 -0.055811 7 H 0.471755 -0.024076 0.000187 -0.000011 0.000000 0.001083 8 H -0.024076 0.474393 0.000461 -0.000005 -0.000011 -0.006387 9 C 0.000187 0.000461 5.373147 0.397083 0.387643 0.438456 10 H -0.000011 -0.000005 0.397083 0.474395 -0.024076 -0.049732 11 H 0.000000 -0.000011 0.387643 -0.024076 0.471753 -0.044479 12 C 0.001083 -0.006387 0.438456 -0.049732 -0.044479 5.303762 13 H -0.000016 0.000398 -0.042377 0.002274 -0.002378 0.407690 14 C -0.010550 -0.021003 -0.112858 0.000555 0.003386 0.438447 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044482 16 H -0.000563 0.000959 0.000554 0.001855 -0.000042 -0.049734 13 14 15 16 1 C 0.000216 -0.018449 0.000187 0.000461 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055806 0.001083 -0.006387 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093317 -0.010550 -0.021001 7 H -0.000016 -0.010550 -0.000292 -0.000563 8 H 0.000398 -0.021003 -0.000563 0.000959 9 C -0.042377 -0.112858 0.003386 0.000554 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003386 -0.000062 -0.000042 12 C 0.407690 0.438447 -0.044482 -0.049734 13 H 0.468733 -0.042377 -0.002378 0.002274 14 C -0.042377 5.373144 0.387645 0.397085 15 H -0.002378 0.387645 0.471756 -0.024075 16 H 0.002274 0.397085 -0.024075 0.474392 Mulliken atomic charges: 1 1 C -0.433396 2 H 0.223841 3 H 0.218416 4 C -0.225050 5 H 0.207333 6 C -0.433397 7 H 0.218416 8 H 0.223840 9 C -0.433398 10 H 0.223837 11 H 0.218417 12 C -0.225045 13 H 0.207329 14 C -0.433399 15 H 0.218416 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008861 4 C -0.017718 6 C 0.008859 9 C 0.008857 12 C -0.017717 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084207 2 H -0.009722 3 H 0.018027 4 C -0.212463 5 H 0.027452 6 C 0.084198 7 H 0.018026 8 H -0.009722 9 C 0.084199 10 H -0.009724 11 H 0.018028 12 C -0.212470 13 H 0.027449 14 C 0.084213 15 H 0.018024 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092513 2 H 0.000000 3 H 0.000000 4 C -0.185011 5 H 0.000000 6 C 0.092502 7 H 0.000000 8 H 0.000000 9 C 0.092503 10 H 0.000000 11 H 0.000000 12 C -0.185021 13 H 0.000000 14 C 0.092515 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8816 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= -44.3752 YY= -35.6418 ZZ= -36.8765 XY= -0.0012 XZ= -2.0253 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3227 ZZ= 2.0880 XY= -0.0012 XZ= -2.0253 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0005 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6412 YYYY= -308.2134 ZZZZ= -86.4977 XXXY= -0.0083 XXXZ= -13.2361 YYYX= -0.0026 YYYZ= -0.0018 ZZZX= -2.6544 ZZZY= -0.0004 XXYY= -111.4799 XXZZ= -73.4625 YYZZ= -68.8254 XXYZ= -0.0006 YYXZ= -4.0254 ZZXY= -0.0003 N-N= 2.317604072894D+02 E-N=-1.001861666195D+03 KE= 2.312267771244D+02 Exact polarizability: 64.160 -0.001 70.939 -5.802 -0.001 49.764 Approx polarizability: 63.867 -0.001 69.190 -7.399 -0.001 45.877 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 --- -817.9335 -1.4579 -0.6656 0.0004 0.0005 0.0008 Low frequencies --- 0.8761 209.5440 396.0021 ****** 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 -- -817.9335 209.5440 396.0021 Red. masses -- 9.8858 2.2190 6.7655 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8593 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9149 Depolar (P) -- 0.4917 0.4806 0.3839 Depolar (U) -- 0.6593 0.6492 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2035 422.0274 497.0803 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3565 0.0000 Raman Activ -- 17.2188 0.0001 3.8800 Depolar (P) -- 0.7500 0.7489 0.5424 Depolar (U) -- 0.8571 0.8564 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0826 574.8046 876.1897 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2920 0.0000 171.8024 Raman Activ -- 0.0000 36.2118 0.0000 Depolar (P) -- 0.7237 0.7495 0.7251 Depolar (U) -- 0.8397 0.8568 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6548 905.2412 909.6457 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0005 30.2098 0.0000 Raman Activ -- 9.7516 0.0000 0.7405 Depolar (P) -- 0.7222 0.5624 0.7500 Depolar (U) -- 0.8387 0.7199 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 3 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 16 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1561 1087.1600 1097.1224 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4792 0.0000 38.4000 Raman Activ -- 0.0000 36.4153 0.0000 Depolar (P) -- 0.5157 0.1282 0.1100 Depolar (U) -- 0.6805 0.2273 0.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4238 1135.3459 1137.3092 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2942 2.7763 Raman Activ -- 3.5593 0.0000 0.0000 Depolar (P) -- 0.7500 0.7455 0.6112 Depolar (U) -- 0.8571 0.8542 0.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.10 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9283 1221.9763 1247.3555 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9827 12.6061 7.7123 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1464 1367.8397 1391.5482 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2021 2.9396 0.0000 Raman Activ -- 0.0000 0.0000 23.8868 Depolar (P) -- 0.4818 0.3720 0.2107 Depolar (U) -- 0.6503 0.5423 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8735 1414.4122 1575.2165 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3127 2.0477 IR Inten -- 0.0000 1.1722 4.9096 Raman Activ -- 26.1130 0.0002 0.0000 Depolar (P) -- 0.7500 0.7411 0.7030 Depolar (U) -- 0.8571 0.8513 0.8256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9540 1677.7092 1679.4501 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1983 11.5283 Raman Activ -- 18.3143 0.0000 0.0000 Depolar (P) -- 0.7500 0.7463 0.7456 Depolar (U) -- 0.8571 0.8547 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6956 1731.9885 3299.2083 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0280 4.4480 6.8007 IR Inten -- 0.0000 0.0000 19.0078 Raman Activ -- 18.7529 3.3290 0.0020 Depolar (P) -- 0.7470 0.7500 0.5837 Depolar (U) -- 0.8552 0.8571 0.7371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.16 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 34 35 36 A A A Frequencies -- 3299.6969 3304.0051 3306.0612 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0007 0.0001 42.1528 Raman Activ -- 48.6896 148.9528 0.0005 Depolar (P) -- 0.7500 0.2691 0.6318 Depolar (U) -- 0.8571 0.4241 0.7744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 3 1 -0.11 0.32 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 11 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.8910 3319.4742 3372.5112 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4694 IR Inten -- 26.5748 0.0000 6.2398 Raman Activ -- 0.0002 320.1769 0.0010 Depolar (P) -- 0.2860 0.1413 0.6078 Depolar (U) -- 0.4448 0.2476 0.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1411 3378.5003 3383.0186 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0003 0.0004 43.2919 Raman Activ -- 124.8063 93.2203 0.0015 Depolar (P) -- 0.6437 0.7499 0.7039 Depolar (U) -- 0.7832 0.8571 0.8262 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 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 3 1 0.09 -0.28 -0.13 0.10 -0.28 -0.14 -0.09 0.27 0.13 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 -0.16 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 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.06 0.03 0.36 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 11 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 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 0.16 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 -0.09 0.28 0.13 -0.10 0.28 0.14 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.37 ------------------- - 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 -- 393.12748 447.41041 730.16606 X 0.99990 -0.00008 -0.01382 Y 0.00008 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59073 4.03375 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.7 (Joules/Mol) 95.77215 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.76 603.14 607.20 715.19 (Kelvin) 759.79 827.01 1260.64 1261.31 1302.44 1308.78 1466.34 1564.18 1578.51 1593.33 1633.51 1636.33 1676.07 1758.15 1794.66 1823.14 1968.01 2002.12 2031.37 2035.02 2266.38 2310.61 2413.85 2416.35 2418.14 2491.94 4746.82 4747.52 4753.72 4756.68 4772.26 4775.98 4852.29 4860.39 4860.90 4867.40 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813532D-57 -57.089626 -131.453721 Total V=0 0.129350D+14 13.111765 30.190955 Vib (Bot) 0.216970D-69 -69.663600 -160.406367 Vib (Bot) 1 0.948023D+00 -0.023181 -0.053376 Vib (Bot) 2 0.451403D+00 -0.345436 -0.795396 Vib (Bot) 3 0.419119D+00 -0.377662 -0.869600 Vib (Bot) 4 0.415416D+00 -0.381517 -0.878474 Vib (Bot) 5 0.331493D+00 -0.479526 -1.104149 Vib (Bot) 6 0.303389D+00 -0.518000 -1.192740 Vib (Bot) 7 0.266481D+00 -0.574334 -1.322454 Vib (V=0) 0.344978D+01 0.537791 1.238309 Vib (V=0) 1 0.157180D+01 0.196396 0.452219 Vib (V=0) 2 0.117362D+01 0.069528 0.160093 Vib (V=0) 3 0.115243D+01 0.061613 0.141870 Vib (V=0) 4 0.115005D+01 0.060718 0.139809 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027993 0.064456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108177 11.762012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003445 0.000002592 0.000000466 2 1 -0.000003657 0.000001623 0.000000176 3 1 0.000000185 0.000000729 0.000001985 4 6 -0.000000013 -0.000000042 -0.000001970 5 1 0.000000309 -0.000000033 -0.000000096 6 6 0.000002535 -0.000002291 0.000001815 7 1 -0.000002087 -0.000001788 -0.000000550 8 1 0.000000776 0.000001665 -0.000000872 9 6 0.000000603 0.000003759 0.000002553 10 1 -0.000000247 -0.000001508 -0.000000426 11 1 0.000001208 -0.000000142 -0.000001525 12 6 0.000001204 -0.000013354 -0.000007248 13 1 0.000001035 -0.000000165 -0.000000189 14 6 -0.000001262 0.000003891 0.000000335 15 1 0.000000179 0.000001421 0.000000798 16 1 -0.000004214 0.000003644 0.000004746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013354 RMS 0.000002902 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 --- -0.28939 0.00359 0.01204 0.01544 0.01582 Eigenvalues --- 0.02347 0.02414 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05556 0.06031 0.06081 Eigenvalues --- 0.08185 0.09063 0.10241 0.10573 0.10631 Eigenvalues --- 0.11347 0.17519 0.17941 0.18299 0.19030 Eigenvalues --- 0.19107 0.24830 0.25957 0.31222 0.36056 Eigenvalues --- 0.45859 0.54200 0.68505 0.72705 0.90148 Eigenvalues --- 1.01485 1.01907 1.02344 1.11827 1.23947 Eigenvalues --- 1.24663 1.36215 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X6 X9 X14 X1 Y4 1 0.47670 0.47669 -0.47668 -0.47667 -0.13422 Y12 Z1 Z9 Z6 Z14 1 -0.13421 -0.07261 0.07260 0.07259 -0.07258 Angle between quadratic step and forces= 74.75 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84663 0.00000 0.00000 0.00000 0.00000 -1.84663 Y1 -2.27910 0.00000 0.00000 0.00000 0.00000 -2.27910 Z1 -0.48527 0.00000 0.00000 0.00005 0.00005 -0.48522 X2 -1.55510 0.00000 0.00000 -0.00013 -0.00013 -1.55523 Y2 -2.41483 0.00000 0.00000 -0.00006 -0.00006 -2.41489 Z2 -2.48966 0.00000 0.00000 0.00004 0.00004 -2.48962 X3 -2.45864 0.00000 0.00000 0.00003 0.00003 -2.45861 Y3 -4.01685 0.00000 0.00000 0.00004 0.00004 -4.01680 Z3 0.37503 0.00000 0.00000 0.00016 0.00016 0.37518 X4 -2.66920 0.00000 0.00000 0.00002 0.00002 -2.66918 Y4 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 Z4 0.52473 0.00000 0.00000 0.00000 -0.00001 0.52473 X5 -3.40963 0.00000 0.00000 0.00004 0.00004 -3.40959 Y5 0.00034 0.00000 0.00000 0.00008 0.00008 0.00042 Z5 2.41817 0.00000 0.00000 0.00001 0.00000 2.41817 X6 -1.84607 0.00000 0.00000 0.00003 0.00003 -1.84604 Y6 2.27956 0.00000 0.00000 0.00000 0.00000 2.27956 Z6 -0.48516 0.00000 0.00000 -0.00005 -0.00005 -0.48522 X7 -2.45758 0.00000 0.00000 -0.00004 -0.00004 -2.45761 Y7 4.01741 0.00000 0.00000 0.00000 0.00000 4.01741 Z7 0.37528 0.00000 0.00000 -0.00010 -0.00010 0.37518 X8 -1.55469 0.00000 0.00000 0.00005 0.00006 -1.55463 Y8 2.41529 0.00000 0.00000 -0.00002 -0.00002 2.41527 Z8 -2.48957 0.00000 0.00000 -0.00005 -0.00005 -2.48962 X9 1.84606 0.00000 0.00000 0.00001 0.00001 1.84607 Y9 -2.27953 0.00000 0.00000 -0.00002 -0.00002 -2.27956 Z9 0.48527 0.00000 0.00000 -0.00006 -0.00006 0.48522 X10 1.55460 0.00000 0.00000 0.00003 0.00004 1.55464 Y10 -2.41515 0.00000 0.00000 -0.00012 -0.00012 -2.41527 Z10 2.48968 0.00000 0.00000 -0.00006 -0.00006 2.48962 X11 2.45760 0.00000 0.00000 0.00002 0.00002 2.45762 Y11 -4.01743 0.00000 0.00000 0.00002 0.00002 -4.01741 Z11 -0.37504 0.00000 0.00000 -0.00014 -0.00014 -0.37518 X12 2.66918 0.00000 0.00000 0.00001 0.00001 2.66919 Y12 -0.00033 -0.00001 0.00000 0.00000 0.00000 -0.00033 Z12 -0.52474 -0.00001 0.00000 0.00000 0.00000 -0.52473 X13 3.40953 0.00000 0.00000 0.00007 0.00007 3.40960 Y13 -0.00047 0.00000 0.00000 0.00005 0.00005 -0.00043 Z13 -2.41820 0.00000 0.00000 0.00003 0.00003 -2.41818 X14 1.84665 0.00000 0.00000 -0.00004 -0.00003 1.84662 Y14 2.27910 0.00000 0.00000 0.00000 0.00000 2.27910 Z14 0.48517 0.00000 0.00000 0.00004 0.00004 0.48521 X15 2.45861 0.00000 0.00000 0.00000 0.00001 2.45862 Y15 4.01678 0.00000 0.00000 0.00002 0.00002 4.01680 Z15 -0.37529 0.00000 0.00000 0.00011 0.00010 -0.37519 X16 1.55538 0.00000 0.00000 -0.00014 -0.00014 1.55524 Y16 2.41489 0.00000 0.00000 0.00000 0.00000 2.41489 Z16 2.48958 0.00000 0.00000 0.00004 0.00004 2.48962 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.117771D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RHF|3-21G|C6H10|AJG110|04-Mar-2013|0||# freq rh f/3-21g geom=connectivity||chair_TS_opt_AG_321G_actual||0,1|C,-0.97719 4,-1.206048,-0.256793|H,-0.822925,-1.277874,-1.31747|H,-1.301054,-2.12 5624,0.198457|C,-1.412478,0.000161,0.277677|H,-1.804301,0.000181,1.279 639|C,-0.9769,1.20629,-0.256738|H,-1.300493,2.125924,0.198588|H,-0.822 706,1.278115,-1.317424|C,0.976891,-1.206277,0.256795|H,0.822661,-1.278 041,1.317482|H,1.300507,-2.125934,-0.198461|C,1.412469,-0.000175,-0.27 7678|H,1.804246,-0.000251,-1.279658|C,0.977205,1.20605,0.25674|H,1.301 04,2.125591,-0.198596|H,0.82307,1.277906,1.317427||Version=EM64W-G09Re vC.01|State=1-A|HF=-231.6193225|RMSD=7.343e-009|RMSF=2.902e-006|ZeroPo int=0.1526226|Thermal=0.157982|Dipole=0.0000016,-0.0000167,0.0000012|D ipoleDeriv=0.1430974,0.123176,-0.0552582,0.1159441,0.0131913,-0.087882 2,0.0929226,0.103272,0.0963336,0.0395329,-0.0082833,0.0297172,-0.02612 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COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:47:04 2013.