Entering Link 1 = C:\G09W\l1.exe PID= 4324. 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: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairhighfreq.chk ---------------------------------------------------------------- # freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95065 1.2187 0.25422 H 1.31223 2.14525 -0.19139 H 0.81428 1.29981 1.33117 C 1.43144 0.00002 -0.26011 C 0.95008 -1.21869 0.25417 H 1.82472 -0.00003 -1.27723 H 1.31193 -2.14521 -0.19132 H 0.81417 -1.2998 1.33119 C -0.95067 1.21868 -0.25422 H -1.31226 2.14523 0.19139 H -0.8143 1.2998 -1.33117 C -1.43143 0. 0.26011 C -0.95006 -1.2187 -0.25417 H -1.82472 -0.00006 1.27724 H -1.31189 -2.14523 0.19132 H -0.81415 -1.29981 -1.33119 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 0.950650 1.218699 0.254223 2 1 0 1.312227 2.145253 -0.191393 3 1 0 0.814276 1.299814 1.331168 4 6 0 1.431436 0.000022 -0.260110 5 6 0 0.950080 -1.218691 0.254172 6 1 0 1.824723 -0.000035 -1.277232 7 1 0 1.311928 -2.145215 -0.191317 8 1 0 0.814167 -1.299801 1.331189 9 6 0 -0.950670 1.218685 -0.254224 10 1 0 -1.312256 2.145233 0.191394 11 1 0 -0.814300 1.299801 -1.331169 12 6 0 -1.431435 0.000000 0.260111 13 6 0 -0.950063 -1.218705 -0.254173 14 1 0 -1.824716 -0.000062 1.277235 15 1 0 -1.311893 -2.145234 0.191318 16 1 0 -0.814151 -1.299810 -1.331191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089868 0.000000 3 H 1.088572 1.811329 0.000000 4 C 1.407433 2.149639 2.145347 0.000000 5 C 2.437390 3.412594 2.742487 1.407640 0.000000 6 H 2.143517 2.458446 3.084535 1.090510 2.143670 7 H 3.412469 4.290468 3.799190 2.149664 1.089881 8 H 2.742503 3.799304 2.599615 2.145412 1.088585 9 C 1.968130 2.446053 2.373833 2.675743 3.132430 10 H 2.446049 2.652250 2.556551 3.511927 4.054392 11 H 2.373835 2.556559 3.120945 2.807120 3.459645 12 C 2.675741 3.511928 2.807115 2.909752 2.675230 13 C 3.132429 4.054393 3.459644 2.675232 1.966967 14 H 3.199154 4.074267 2.942255 3.600827 3.198626 15 H 4.054516 5.043882 4.205735 3.511661 2.445190 16 H 3.459906 4.205839 4.061770 2.807033 2.373282 6 7 8 9 10 6 H 0.000000 7 H 2.458448 0.000000 8 H 3.084554 1.811220 0.000000 9 C 3.199160 4.054519 3.459906 0.000000 10 H 4.074269 5.043883 4.205837 1.089868 0.000000 11 H 2.942264 4.205739 4.061771 1.088571 1.811330 12 C 3.600831 3.511663 2.807030 1.407433 2.149640 13 C 3.198631 2.445194 2.373280 2.437390 3.412593 14 H 4.454627 4.073925 2.942097 2.143517 2.458446 15 H 4.073926 2.651574 2.556207 3.412468 4.290468 16 H 2.942105 2.556214 3.120847 2.742501 3.799303 11 12 13 14 15 11 H 0.000000 12 C 2.145346 0.000000 13 C 2.742485 1.407640 0.000000 14 H 3.084535 1.090510 2.143670 0.000000 15 H 3.799189 2.149664 1.089881 2.458448 0.000000 16 H 2.599611 2.145411 1.088585 3.084554 1.811221 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 0.950650 1.218699 0.254223 2 1 0 1.312227 2.145253 -0.191393 3 1 0 0.814276 1.299814 1.331168 4 6 0 1.431436 0.000022 -0.260110 5 6 0 0.950080 -1.218691 0.254172 6 1 0 1.824723 -0.000035 -1.277232 7 1 0 1.311928 -2.145215 -0.191317 8 1 0 0.814167 -1.299801 1.331189 9 6 0 -0.950670 1.218685 -0.254224 10 1 0 -1.312255 2.145233 0.191394 11 1 0 -0.814299 1.299801 -1.331169 12 6 0 -1.431435 0.000000 0.260111 13 6 0 -0.950063 -1.218705 -0.254173 14 1 0 -1.824716 -0.000062 1.277235 15 1 0 -1.311893 -2.145234 0.191318 16 1 0 -0.814151 -1.299810 -1.331191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147455 4.0704418 2.4589595 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.6204636844 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 Initial guess read from the checkpoint file: F:\Computational Lab\3rdyearlab\Mod3\chairhighfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000007 Ang= 0.00 deg. 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) 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=19751055. SCF Done: E(RB3LYP) = -234.556982881 A.U. after 7 cycles Convg = 0.4240D-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=19461484. 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 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-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= 1.10D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.09D-08. Inverted reduced A of dimension 263 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 -10.18655 -10.18654 -10.18652 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44893 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33443 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15208 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22328 0.30421 0.31677 Alpha virt. eigenvalues -- 0.35227 0.35280 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57509 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66899 0.74324 0.74744 Alpha virt. eigenvalues -- 0.79547 0.80638 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86125 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94241 0.96057 0.97651 1.04807 1.16514 Alpha virt. eigenvalues -- 1.17989 1.22247 1.24485 1.37512 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56346 1.58473 1.71491 Alpha virt. eigenvalues -- 1.73401 1.74574 1.80051 1.80934 1.89228 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09170 2.24236 2.24535 2.26418 2.27451 Alpha virt. eigenvalues -- 2.28713 2.29586 2.30972 2.47290 2.51664 Alpha virt. eigenvalues -- 2.58644 2.59397 2.76190 2.79151 2.81318 Alpha virt. eigenvalues -- 2.84713 4.14461 4.25299 4.26638 4.42179 Alpha virt. eigenvalues -- 4.42277 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092031 0.359556 0.375427 0.553061 -0.047588 -0.053259 2 H 0.359556 0.577364 -0.041736 -0.028103 0.005478 -0.007272 3 H 0.375427 -0.041736 0.575592 -0.033096 -0.008055 0.005619 4 C 0.553061 -0.028103 -0.033096 4.831722 0.552606 0.377859 5 C -0.047588 0.005478 -0.008055 0.552606 5.092029 -0.053269 6 H -0.053259 -0.007272 0.005619 0.377859 -0.053269 0.616880 7 H 0.005477 -0.000204 -0.000122 -0.028100 0.359558 -0.007267 8 H -0.008051 -0.000122 0.004808 -0.033090 0.375412 0.005618 9 C 0.148497 -0.009341 -0.023398 -0.040041 -0.021640 -0.001117 10 H -0.009342 -0.000787 -0.002087 0.002171 0.000564 -0.000048 11 H -0.023398 -0.002087 0.002407 -0.007673 -0.000151 0.001517 12 C -0.040041 0.002171 -0.007673 -0.055246 -0.040082 -0.000544 13 C -0.021640 0.000564 -0.000151 -0.040082 0.149105 -0.001115 14 H -0.001117 -0.000048 0.001518 -0.000544 -0.001115 0.000026 15 H 0.000565 -0.000002 -0.000044 0.002176 -0.009402 -0.000048 16 H -0.000151 -0.000044 0.000066 -0.007674 -0.023452 0.001520 7 8 9 10 11 12 1 C 0.005477 -0.008051 0.148497 -0.009342 -0.023398 -0.040041 2 H -0.000204 -0.000122 -0.009341 -0.000787 -0.002087 0.002171 3 H -0.000122 0.004808 -0.023398 -0.002087 0.002407 -0.007673 4 C -0.028100 -0.033090 -0.040041 0.002171 -0.007673 -0.055246 5 C 0.359558 0.375412 -0.021640 0.000564 -0.000151 -0.040082 6 H -0.007267 0.005618 -0.001117 -0.000048 0.001517 -0.000544 7 H 0.577394 -0.041718 0.000565 -0.000002 -0.000044 0.002176 8 H -0.041718 0.575641 -0.000151 -0.000044 0.000066 -0.007674 9 C 0.000565 -0.000151 5.092031 0.359557 0.375427 0.553060 10 H -0.000002 -0.000044 0.359557 0.577364 -0.041736 -0.028103 11 H -0.000044 0.000066 0.375427 -0.041736 0.575591 -0.033096 12 C 0.002176 -0.007674 0.553060 -0.028103 -0.033096 4.831721 13 C -0.009402 -0.023453 -0.047588 0.005478 -0.008056 0.552606 14 H -0.000048 0.001520 -0.053259 -0.007272 0.005619 0.377859 15 H -0.000788 -0.002091 0.005477 -0.000204 -0.000122 -0.028100 16 H -0.002091 0.002414 -0.008051 -0.000122 0.004809 -0.033090 13 14 15 16 1 C -0.021640 -0.001117 0.000565 -0.000151 2 H 0.000564 -0.000048 -0.000002 -0.000044 3 H -0.000151 0.001518 -0.000044 0.000066 4 C -0.040082 -0.000544 0.002176 -0.007674 5 C 0.149105 -0.001115 -0.009402 -0.023452 6 H -0.001115 0.000026 -0.000048 0.001520 7 H -0.009402 -0.000048 -0.000788 -0.002091 8 H -0.023453 0.001520 -0.002091 0.002414 9 C -0.047588 -0.053259 0.005477 -0.008051 10 H 0.005478 -0.007272 -0.000204 -0.000122 11 H -0.008056 0.005619 -0.000122 0.004809 12 C 0.552606 0.377859 -0.028100 -0.033090 13 C 5.092029 -0.053269 0.359558 0.375412 14 H -0.053269 0.616880 -0.007267 0.005618 15 H 0.359558 -0.007267 0.577394 -0.041718 16 H 0.375412 0.005618 -0.041718 0.575641 Mulliken atomic charges: 1 1 C -0.330027 2 H 0.144613 3 H 0.150925 4 C -0.045945 5 C -0.329996 6 H 0.114900 7 H 0.144616 8 H 0.150915 9 C -0.330027 10 H 0.144613 11 H 0.150925 12 C -0.045944 13 C -0.329996 14 H 0.114900 15 H 0.144616 16 H 0.150915 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068955 5 C -0.034466 9 C -0.034489 12 C 0.068955 13 C -0.034465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126218 2 H -0.001705 3 H -0.029307 4 C -0.199556 5 C 0.126312 6 H 0.009221 7 H -0.001820 8 H -0.029363 9 C 0.126218 10 H -0.001705 11 H -0.029307 12 C -0.199557 13 C 0.126312 14 H 0.009221 15 H -0.001820 16 H -0.029363 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095206 2 H 0.000000 3 H 0.000000 4 C -0.190336 5 C 0.095129 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095207 10 H 0.000000 11 H 0.000000 12 C -0.190336 13 C 0.095129 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3868 YY= -35.5155 ZZ= -36.3867 XY= -0.0001 XZ= -1.6729 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2905 YY= 2.5808 ZZ= 1.7096 XY= -0.0001 XZ= -1.6729 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0023 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0185 YYYY= -319.8486 ZZZZ= -91.2801 XXXY= -0.0004 XXXZ= -10.2357 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4129 ZZZY= 0.0000 XXYY= -111.4082 XXZZ= -73.1142 YYZZ= -70.6302 XXYZ= 0.0000 YYXZ= -3.3158 ZZXY= 0.0000 N-N= 2.306204636844D+02 E-N=-1.003376270740D+03 KE= 2.321953951698D+02 Exact polarizability: 72.878 0.000 75.900 -6.022 0.000 53.218 Approx polarizability: 136.616 0.000 119.570 -14.521 0.000 78.952 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 --- -565.7195 -0.0006 0.0003 0.0005 22.1442 27.3884 Low frequencies --- 39.7885 194.5069 267.8008 ****** 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 -- -565.7195 194.5068 267.7679 Red. masses -- 10.4676 2.1448 7.9643 Frc consts -- 1.9738 0.0478 0.3364 IR Inten -- 0.0803 0.8649 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 0.14 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 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 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 -0.14 -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 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.5472 387.7149 439.2959 Red. masses -- 1.9543 4.2983 1.7816 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2859 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 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 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 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 487.0558 518.3571 780.0494 Red. masses -- 1.5353 2.7519 1.3929 Frc consts -- 0.2146 0.4356 0.4994 IR Inten -- 1.2350 0.0000 0.0001 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 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 7 1 0.00 -0.03 0.23 -0.06 -0.01 0.04 -0.27 0.01 -0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 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 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.06 -0.01 -0.04 0.27 0.01 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4142 828.4686 882.7235 Red. masses -- 1.7485 1.1727 1.1205 Frc consts -- 0.6452 0.4742 0.5144 IR Inten -- 168.1596 0.0028 30.3119 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 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 6 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 7 1 0.33 0.03 0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 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 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 15 1 0.33 -0.03 0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.4961 988.6844 989.7844 Red. masses -- 1.2571 1.6866 1.1774 Frc consts -- 0.6551 0.9713 0.6796 IR Inten -- 1.1100 0.0000 18.7941 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 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.24 -0.07 0.05 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 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.19 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.24 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1169 1036.6649 1053.3105 Red. masses -- 1.0373 1.6542 1.2825 Frc consts -- 0.6138 1.0474 0.8383 IR Inten -- 0.0000 0.2402 0.0002 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 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.38 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.07 -0.04 -0.01 0.19 -0.01 0.02 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 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.38 0.25 0.05 16 1 -0.24 0.23 -0.03 0.07 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.9578 1127.1180 1127.3582 Red. masses -- 1.0491 1.2298 1.2093 Frc consts -- 0.6892 0.9205 0.9056 IR Inten -- 1.4612 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.06 0.02 -0.02 -0.03 0.03 0.05 2 1 0.20 -0.09 -0.02 0.34 -0.08 0.09 -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 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 8 1 0.40 0.12 0.09 -0.33 -0.06 -0.04 0.44 -0.02 0.12 9 6 0.01 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 0.34 0.08 0.09 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 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 -0.44 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8070 1259.8807 1271.6653 Red. masses -- 1.3811 1.4096 1.8632 Frc consts -- 1.0965 1.3183 1.7752 IR Inten -- 0.5092 1.4937 0.0002 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 -0.40 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 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.01 0.16 7 1 -0.18 0.06 -0.15 -0.09 -0.07 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.22 0.02 0.20 0.39 -0.02 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 -0.40 -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 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.01 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.07 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.22 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.0097 1301.6555 1439.4856 Red. masses -- 1.2889 2.0176 1.4091 Frc consts -- 1.2775 2.0141 1.7203 IR Inten -- 0.0002 1.7112 0.5841 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 -0.39 -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 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.05 0.01 0.17 0.00 -0.46 0.00 7 1 0.06 -0.01 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 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 0.39 -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 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 -0.01 0.17 0.00 -0.46 0.00 15 1 0.06 0.01 0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5325 1549.4647 1550.4559 Red. masses -- 1.2274 1.2599 1.2369 Frc consts -- 1.5681 1.7822 1.7519 IR Inten -- 0.0000 7.3306 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 -0.03 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 0.31 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.03 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 0.31 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1555.9721 1609.3968 3127.9392 Red. masses -- 1.6148 2.9385 1.0583 Frc consts -- 2.3035 4.4843 6.1009 IR Inten -- 0.0022 0.0000 0.1222 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 -0.28 0.15 3 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.32 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 -0.01 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.01 7 1 -0.01 0.07 -0.28 0.03 0.01 -0.22 0.12 -0.32 -0.17 8 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.36 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 0.28 0.15 11 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.32 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 -0.01 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.01 15 1 0.01 0.07 0.28 0.03 -0.01 -0.22 0.12 0.32 -0.17 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.36 34 35 36 A A A Frequencies -- 3128.9998 3132.1361 3132.7254 Red. masses -- 1.0585 1.0573 1.0600 Frc consts -- 6.1060 6.1115 6.1294 IR Inten -- 25.1345 52.0945 0.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.02 -0.02 0.01 0.03 0.01 2 1 0.13 0.33 -0.17 0.10 0.26 -0.13 -0.13 -0.33 0.17 3 1 -0.05 0.02 0.32 -0.05 0.02 0.32 0.05 -0.02 -0.32 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 6 1 -0.08 0.00 0.20 0.01 0.00 -0.03 0.11 0.00 -0.27 7 1 0.11 -0.29 -0.15 -0.13 0.33 0.17 -0.10 0.26 0.13 8 1 -0.04 -0.01 0.27 0.06 0.02 -0.38 0.04 0.01 -0.24 9 6 -0.01 0.03 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.01 10 1 0.13 -0.33 -0.17 -0.10 0.26 0.13 0.13 -0.33 -0.17 11 1 -0.05 -0.02 0.32 0.05 0.02 -0.32 -0.05 -0.02 0.32 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.01 14 1 -0.08 0.00 0.20 -0.01 0.00 0.03 -0.11 0.00 0.27 15 1 0.11 0.29 -0.15 0.13 0.33 -0.17 0.10 0.26 -0.13 16 1 -0.04 0.01 0.27 -0.06 0.02 0.38 -0.04 0.01 0.24 37 38 39 A A A Frequencies -- 3143.9430 3145.1966 3196.4872 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3396 6.3307 6.7115 IR Inten -- 21.7866 0.0004 11.1939 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 0.11 0.30 -0.14 3 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.33 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.31 0.15 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.35 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 -0.11 0.30 0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.33 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.31 -0.15 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.35 40 41 42 A A A Frequencies -- 3199.8201 3200.6126 3202.8526 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7225 6.7232 6.7213 IR Inten -- 0.0099 0.1103 61.9423 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 -0.28 0.13 0.11 0.30 -0.14 3 1 -0.05 0.03 0.35 -0.04 0.02 0.34 0.05 -0.03 -0.36 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 -0.01 0.06 0.00 -0.16 7 1 -0.11 0.29 0.14 0.12 -0.31 -0.14 0.10 -0.27 -0.13 8 1 -0.05 -0.03 0.33 0.05 0.03 -0.37 0.04 0.03 -0.33 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 0.28 0.13 0.11 -0.30 -0.14 11 1 0.05 0.03 -0.35 -0.04 -0.02 0.34 0.05 0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 -0.01 0.06 0.00 -0.16 15 1 0.11 0.29 -0.14 0.12 0.31 -0.14 0.10 0.27 -0.13 16 1 0.05 -0.03 -0.33 0.05 -0.03 -0.37 0.04 -0.03 -0.33 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 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 -- 399.74373 443.37723 733.94508 X 0.99990 -0.00001 -0.01410 Y 0.00001 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11801 Rotational constants (GHZ): 4.51475 4.07044 2.45896 1 imaginary frequencies ignored. Zero-point vibrational energy 372956.3 (Joules/Mol) 89.13870 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.85 385.26 540.33 557.83 632.05 (Kelvin) 700.76 745.80 1122.32 1138.67 1191.98 1270.04 1353.16 1422.49 1424.08 1441.82 1491.53 1515.48 1519.29 1621.67 1622.01 1670.14 1812.69 1829.64 1866.11 1872.79 2071.10 2118.64 2229.33 2230.76 2238.69 2315.56 4500.40 4501.93 4506.44 4507.29 4523.43 4525.23 4599.03 4603.82 4604.96 4608.18 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147973 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414931 Sum of electronic and thermal Energies= -234.409010 Sum of electronic and thermal Enthalpies= -234.408066 Sum of electronic and thermal Free Energies= -234.443817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.281 75.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.320 9.748 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.611 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 0.885938D-52 -52.052597 -119.855533 Total V=0 0.193397D+14 13.286449 30.593180 Vib (Bot) 0.234774D-64 -64.629350 -148.814577 Vib (Bot) 1 0.102726D+01 0.011680 0.026894 Vib (Bot) 2 0.722569D+00 -0.141121 -0.324943 Vib (Bot) 3 0.482939D+00 -0.316108 -0.727865 Vib (Bot) 4 0.463805D+00 -0.333664 -0.768291 Vib (Bot) 5 0.393739D+00 -0.404791 -0.932067 Vib (Bot) 6 0.341299D+00 -0.466865 -1.074998 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512503D+01 0.709696 1.634136 Vib (V=0) 1 0.164248D+01 0.215500 0.496207 Vib (V=0) 2 0.137870D+01 0.139468 0.321138 Vib (V=0) 3 0.119515D+01 0.077422 0.178270 Vib (V=0) 4 0.118199D+01 0.072615 0.167202 Vib (V=0) 5 0.113642D+01 0.055539 0.127883 Vib (V=0) 6 0.110538D+01 0.043512 0.100189 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129109D+06 5.110956 11.768410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087677 -0.000046320 0.000022846 2 1 -0.000016358 0.000004648 -0.000007404 3 1 -0.000021318 0.000014859 -0.000006381 4 6 0.000062376 0.000038573 0.000025955 5 6 -0.000062308 0.000005238 0.000002556 6 1 -0.000056971 -0.000000330 -0.000024947 7 1 -0.000014360 -0.000004712 -0.000003743 8 1 -0.000004815 -0.000011930 -0.000000290 9 6 -0.000087349 -0.000046598 -0.000022470 10 1 0.000016132 0.000004688 0.000007240 11 1 0.000021330 0.000014977 0.000006342 12 6 -0.000062588 0.000039221 -0.000026099 13 6 0.000062663 0.000004901 -0.000002391 14 1 0.000056903 -0.000000378 0.000024980 15 1 0.000014148 -0.000004785 0.000003556 16 1 0.000004837 -0.000012052 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087677 RMS 0.000032717 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 --- -0.13820 0.00299 0.00951 0.01196 0.01294 Eigenvalues --- 0.01680 0.01963 0.02363 0.03261 0.03548 Eigenvalues --- 0.03835 0.04352 0.04706 0.04983 0.05140 Eigenvalues --- 0.06648 0.06960 0.07656 0.08582 0.08921 Eigenvalues --- 0.08999 0.14200 0.15228 0.15232 0.15895 Eigenvalues --- 0.16168 0.19142 0.21006 0.27680 0.32600 Eigenvalues --- 0.41573 0.49403 0.61266 0.64823 0.80468 Eigenvalues --- 0.90081 0.90440 0.90917 1.02072 1.08374 Eigenvalues --- 1.09677 1.19423 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X1 X9 X13 X5 Z1 1 0.48161 -0.48161 0.48138 -0.48138 0.08759 Z9 Z5 Z13 Y4 Y12 1 -0.08759 -0.08753 0.08753 0.07128 0.07128 Angle between quadratic step and forces= 50.21 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000011 0.000000 0.000000 -0.000052 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79647 0.00009 0.00000 0.00052 0.00050 1.79697 Y1 2.30301 -0.00005 0.00000 -0.00018 -0.00019 2.30282 Z1 0.48041 0.00002 0.00000 0.00051 0.00061 0.48102 X2 2.47975 -0.00002 0.00000 -0.00091 -0.00089 2.47886 Y2 4.05394 0.00000 0.00000 0.00012 0.00011 4.05405 Z2 -0.36168 -0.00001 0.00000 0.00011 0.00024 -0.36144 X3 1.53876 -0.00002 0.00000 -0.00053 -0.00066 1.53810 Y3 2.45629 0.00001 0.00000 0.00017 0.00016 2.45645 Z3 2.51554 -0.00001 0.00000 0.00033 0.00041 2.51595 X4 2.70502 0.00006 0.00000 0.00003 0.00006 2.70508 Y4 0.00004 0.00004 0.00000 0.00014 0.00013 0.00017 Z4 -0.49154 0.00003 0.00000 0.00033 0.00048 -0.49106 X5 1.79539 -0.00006 0.00000 -0.00057 -0.00060 1.79479 Y5 -2.30299 0.00001 0.00000 -0.00003 -0.00004 -2.30303 Z5 0.48032 0.00000 0.00000 0.00021 0.00030 0.48062 X6 3.44823 -0.00006 0.00000 -0.00243 -0.00230 3.44592 Y6 -0.00007 0.00000 0.00000 0.00011 0.00010 0.00003 Z6 -2.41362 -0.00002 0.00000 -0.00064 -0.00046 -2.41408 X7 2.47918 -0.00001 0.00000 -0.00052 -0.00050 2.47869 Y7 -4.05387 0.00000 0.00000 -0.00001 -0.00002 -4.05389 Z7 -0.36154 0.00000 0.00000 0.00008 0.00021 -0.36133 X8 1.53855 0.00000 0.00000 -0.00012 -0.00025 1.53830 Y8 -2.45627 -0.00001 0.00000 -0.00023 -0.00024 -2.45651 Z8 2.51558 0.00000 0.00000 0.00029 0.00037 2.51595 X9 -1.79651 -0.00009 0.00000 -0.00052 -0.00049 -1.79700 Y9 2.30298 -0.00005 0.00000 -0.00018 -0.00019 2.30279 Z9 -0.48041 -0.00002 0.00000 -0.00051 -0.00060 -0.48102 X10 -2.47980 0.00002 0.00000 0.00090 0.00088 -2.47892 Y10 4.05390 0.00000 0.00000 0.00012 0.00011 4.05401 Z10 0.36168 0.00001 0.00000 -0.00011 -0.00024 0.36144 X11 -1.53880 0.00002 0.00000 0.00054 0.00067 -1.53813 Y11 2.45627 0.00001 0.00000 0.00017 0.00016 2.45643 Z11 -2.51555 0.00001 0.00000 -0.00032 -0.00040 -2.51595 X12 -2.70502 -0.00006 0.00000 -0.00004 -0.00006 -2.70508 Y12 0.00000 0.00004 0.00000 0.00014 0.00013 0.00013 Z12 0.49154 -0.00003 0.00000 -0.00034 -0.00048 0.49106 X13 -1.79536 0.00006 0.00000 0.00058 0.00060 -1.79476 Y13 -2.30302 0.00000 0.00000 -0.00003 -0.00004 -2.30306 Z13 -0.48032 0.00000 0.00000 -0.00020 -0.00030 -0.48062 X14 -3.44821 0.00006 0.00000 0.00242 0.00229 -3.44592 Y14 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 Z14 2.41362 0.00002 0.00000 0.00063 0.00045 2.41408 X15 -2.47912 0.00001 0.00000 0.00051 0.00049 -2.47862 Y15 -4.05391 0.00000 0.00000 -0.00001 -0.00002 -4.05393 Z15 0.36154 0.00000 0.00000 -0.00008 -0.00021 0.36133 X16 -1.53852 0.00000 0.00000 0.00013 0.00026 -1.53826 Y16 -2.45629 -0.00001 0.00000 -0.00024 -0.00025 -2.45653 Z16 -2.51559 0.00000 0.00000 -0.00028 -0.00036 -2.51595 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-4.826075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RB3LYP|6-31G(d)|C6H10|JC808|22-Mar-2011|0||# freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity||Title Card Required||0,1|C,0.95065023,1.2186989,0.25422288|H,1.3122265,2.145 25268,-0.19139259|H,0.81427606,1.29981431,1.33116784|C,1.43143591,0.00 002157,-0.26010981|C,0.95008001,-1.21869147,0.25417208|H,1.82472272,-0 .00003451,-1.2772316|H,1.31192792,-2.14521497,-0.19131721|H,0.81416655 ,-1.29980066,1.33118938|C,-0.95066976,1.21868467,-0.25422385|H,-1.3122 5553,2.14523336,0.19139412|H,-0.81429952,1.2998009,-1.33116914|C,-1.43 143462,-0.000000041,0.26011131|C,-0.95006273,-1.21870487,-0.25417317|H ,-1.82471576,-0.00006168,1.27723518|H,-1.31189264,-2.14523422,0.191318 19|H,-0.81415057,-1.29981043,-1.33119079||Version=IA32W-G09RevB.01|Sta te=1-A|HF=-234.5569829|RMSD=4.240e-009|RMSF=3.272e-005|ZeroPoint=0.142 0516|Thermal=0.1479728|Dipole=-0.000001,-0.0000551,0.0000001|DipoleDer iv=0.2135843,0.045517,-0.0457103,0.1372313,0.0522224,-0.064257,0.07943 7,0.0783532,0.1128486,0.0579811,-0.1229654,0.0114112,-0.0583389,-0.081 982,0.034335,0.0191523,0.0298076,0.0188861,0.0095821,-0.009883,0.02745 48,-0.0290296,0.0119762,0.0128441,-0.0185571,-0.0425352,-0.1094796,-0. 6926808,0.0004206,-0.0276693,0.0003482,0.0230522,0.000045,-0.2981322,- 0.0000335,0.0709594,0.213607,-0.0459446,-0.0456188,-0.1371716,0.052365 6,0.06424,0.0797012,-0.0786038,0.1129639,0.130646,-0.0000635,0.0413488 ,-0.0000348,0.0124919,-0.0000111,0.1379632,-0.0000216,-0.1154752,0.057 704,0.1230355,0.0113866,0.0583802,-0.0820606,-0.0343366,0.0191025,-0.0 298326,0.0188966,0.0095763,0.0098042,0.027398,0.02899,0.0119335,-0.012 8261,-0.0186675,0.0426151,-0.1095999,0.2135862,-0.0455135,-0.0457114,- 0.1372277,0.0522199,0.0642563,0.0794384,-0.0783507,0.1128488,0.0579789 ,0.1229663,0.0114115,0.0583406,-0.0819791,-0.0343347,0.0191526,-0.0298 081,0.0188857,0.0095822,0.0098832,0.0274542,0.0290293,0.0119772,-0.012 8441,-0.0185578,0.0425345,-0.1094791,-0.6926827,-0.0004315,-0.0276676, -0.0003589,0.0230522,-0.0000454,-0.2981297,0.0000289,0.0709602,0.21360 36,0.0459458,-0.0456179,0.1371729,0.0523686,-0.0642406,0.0797004,0.078 6038,0.1129639,0.1306471,0.0000654,0.0413474,0.0000366,0.0124918,0.000 0117,0.1379619,0.0000236,-0.1154761,0.0577073,-0.1230321,0.0113858,-0. 0583778,-0.0820631,0.0343365,0.019102,0.0298337,0.0188963,0.0095774,-0 .0098044,0.0273971,-0.0289898,0.0119333,0.012827,-0.018667,-0.0426151, -0.1095995|Polar=72.8779143,-0.0000292,75.9001769,-6.0215998,-0.000047 7,53.2184845|PG=C01 [X(C6H10)]|NImag=1||0.11910488,0.04016535,0.672293 54,-0.14236020,0.01995875,0.60358458,-0.06301195,-0.08795778,0.0466699 4,0.06959350,-0.07656780,-0.25290446,0.09649341,0.08396530,0.27007822, 0.04723099,0.09615355,-0.10333193,-0.04692998,-0.10529874,0.10325156,- 0.02801467,-0.00604919,0.03659965,-0.00108492,0.00156702,0.01055438,0. 04748508,0.00224663,-0.05783748,-0.01459228,-0.00237361,0.00388820,0.0 2631268,-0.00328386,0.05521775,0.04601680,-0.01825323,-0.32790362,0.00 108665,-0.00178920,-0.00979329,-0.04498834,0.01984740,0.34595314,-0.07 386406,0.07498593,0.05319864,0.00657916,-0.01276475,-0.00604600,-0.004 04046,0.00390342,0.00140834,0.28043426,0.01735132,-0.27562392,-0.08534 211,0.01682297,-0.01882616,-0.00862863,0.01022356,0.00172607,0.0023323 4,0.00001931,0.65354849,0.04799399,-0.09239447,-0.14152020,-0.00654217 ,0.01385530,0.00622848,0.01596929,-0.02855815,-0.00889318,-0.20781529, 0.00017117,0.56887216,0.05188263,-0.02076588,-0.00856161,0.00018279,0. 00344979,0.00053371,-0.00746852,0.00074175,-0.00175879,-0.07390997,-0. 01735331,0.04796095,0.11921296,0.02074963,-0.05259295,0.00610943,0.000 92293,-0.00384282,-0.00276310,-0.00412667,0.00132713,0.00001844,-0.074 97895,-0.27526195,0.09224333,-0.04020859,0.67199862,-0.00855674,-0.006 10979,0.01229469,0.00337499,-0.00349034,0.00058342,-0.00068380,-0.0006 0118,0.00078567,0.05316745,0.08518810,-0.14141433,-0.14222236,-0.01984 326,0.60354792,-0.00083085,-0.00037478,0.01034317,-0.00328869,0.000412 71,-0.00186515,0.00447136,0.00087849,0.00126725,-0.06958016,-0.0000043 7,0.09279578,-0.00083123,0.00037771,0.01034930,0.06762618,0.00853873,0 .00154355,-0.02905172,-0.00061746,0.00127293,0.00027585,0.00322977,-0. 00422627,-0.00166796,-0.00000326,-0.05763354,-0.00000994,-0.00853503,0 .00154415,0.02904556,0.00000171,0.06016882,0.00341297,0.00113411,-0.00 980182,-0.00192924,-0.00005016,0.00045218,0.00310720,-0.00222594,0.001 10647,0.10371085,-0.00001579,-0.28869791,0.00340863,-0.00113642,-0.009 79984,-0.11247893,0.00001753,0.30463788,0.00016467,-0.00092727,0.00337 073,0.00036943,-0.00057802,0.00028193,-0.00007344,0.00030150,0.0005644 4,0.00657804,-0.01683468,-0.00655002,-0.06305919,0.08799400,0.04667401 ,-0.00327744,0.00061926,-0.00192405,0.06967751,-0.00344552,-0.00384683 ,0.00349236,0.00057517,-0.00132143,-0.00073709,0.00002375,0.00018871,- 0.00001503,0.01276782,-0.01882796,-0.01385106,0.07661075,-0.25285831,- 0.09644917,-0.00041314,0.00127310,0.00005005,-0.08400945,0.27003598,0. 00052758,0.00276270,0.00058183,0.00028291,0.00073607,0.00073945,0.0000 7352,0.00058286,0.00045780,-0.00605022,0.00862538,0.00621985,0.0472365 2,-0.09611168,-0.10329053,-0.00186084,-0.00027558,0.00045375,-0.046931 08,0.10525196,0.10321769,-0.00745399,0.00412760,-0.00067883,-0.0000752 6,-0.00002331,0.00007257,0.00145287,0.00000117,-0.00067402,-0.00403928 ,-0.01021104,0.01598048,-0.02800735,0.00604874,0.03646992,0.00445497,- 0.00323315,0.00310165,-0.00108332,-0.00156817,0.01056645,0.04748040,-0 .00074365,0.00132632,0.00059950,-0.00030211,0.00018881,-0.00058316,-0. 00000072,-0.00039195,-0.00076367,-0.00388636,0.00172075,0.02855830,-0. 00223909,-0.05782788,0.01459332,-0.00087904,-0.00422517,0.00222539,0.0 0235767,0.00388628,-0.02631845,0.00327893,0.05521222,-0.00175576,-0.00 001808,0.00078675,0.00056551,0.00001527,0.00045843,-0.00067506,0.00076 385,0.00008912,0.00140640,-0.00232592,-0.00889333,0.04587738,0.0182460 6,-0.32789343,0.00126172,0.00166735,0.00110373,0.00108021,0.00178621,- 0.00979621,-0.04483364,-0.01984214,0.34595946,0.09767086,-0.04200201,0 .00585039,-0.01117334,0.00093039,-0.00582358,-0.01619996,-0.00176073,- 0.00413184,-0.02704192,0.07801901,0.00472879,-0.04822432,-0.02663643,0 .00384203,0.00046509,0.00020939,-0.00047373,0.00195524,-0.00041643,0.0 0186803,0.00457171,-0.00004806,0.00163018,0.11910446,0.04200403,-0.043 43600,0.00149593,-0.01186072,0.00072245,-0.00526086,-0.00594706,-0.000 65293,-0.00167690,0.00112330,0.02607727,0.00672711,-0.02664215,-0.0161 5444,0.00009362,-0.00002265,0.00028823,-0.00011330,0.00144872,0.000608 68,0.00093942,0.00310101,0.00018926,0.00102855,-0.04017349,0.67229244, 0.00585025,-0.00149577,-0.03313800,0.00465982,0.00025853,0.00161082,-0 .01741621,-0.00016455,-0.00372663,0.00364928,-0.00093310,0.00061239,0. 00385331,0.00009645,-0.00010735,0.00042568,-0.00000311,-0.00029935,0.0 0023968,-0.00005293,0.00007167,0.00015664,-0.00003823,0.00028614,-0.14 235849,-0.01995990,0.60358638,-0.01117372,0.01186065,0.00465980,0.0005 8746,-0.00023694,0.00065249,0.00127533,0.00039509,-0.00001964,-0.00134 432,-0.00215473,-0.00198457,0.00195553,0.00144449,0.00023865,0.0000148 0,-0.00019779,0.00005307,-0.00027466,-0.00004150,-0.00006376,-0.000304 78,-0.00003397,-0.00011467,-0.06301353,0.08795980,0.04667114,0.0695953 3,-0.00093053,0.00072258,-0.00025850,0.00023694,0.00025791,0.00003264, 0.00019747,-0.00000613,0.00037581,0.00039986,-0.00009206,0.00039621,-0 .00041421,0.00060899,-0.00005266,-0.00001701,0.00002881,0.00000527,-0. 00004172,-0.00000755,0.00000683,0.00002999,-0.00004572,-0.00003398,0.0 7656990,-0.25290246,-0.09649340,-0.08396748,0.27007615,-0.00582367,0.0 0526075,0.00161079,0.00065249,-0.00003263,0.00005258,0.00045767,0.0003 0887,0.00031454,-0.00064157,-0.00183172,-0.00069944,0.00186778,0.00093 726,0.00007149,-0.00003205,0.00007565,0.00021760,-0.00006394,0.0000069 3,-0.00004522,-0.00024925,0.00000618,-0.00011066,0.04723223,-0.0961536 4,-0.10333261,-0.04693125,0.10529875,0.10325218,-0.01619996,0.00594680 ,-0.01741617,0.00127533,-0.00019746,0.00045769,-0.00270533,0.00018736, -0.00042621,0.00120387,-0.00768799,-0.00276595,0.00457567,0.00310409,0 .00015784,0.00000751,0.00022225,0.00040579,-0.00030591,0.00002999,-0.0 0024984,-0.00057845,-0.00002162,-0.00011994,-0.02801457,0.00604969,0.0 3659871,-0.00108491,-0.00156710,0.01055467,0.04748458,0.00176047,-0.00 065282,0.00016427,-0.00039506,-0.00000614,-0.00030885,-0.00018740,0.00 008901,0.00021081,0.00155469,0.00042611,0.00173971,-0.00004843,0.00018 828,-0.00003811,-0.00021355,0.00009225,-0.00018061,-0.00003381,-0.0000 4579,0.00000623,-0.00002167,0.00001699,-0.00006451,-0.00224609,-0.0578 3741,0.01459256,0.00237344,0.00388824,-0.02631250,0.00328372,0.0552177 8,-0.00413177,0.00167680,-0.00372658,-0.00001965,-0.00037581,0.0003145 3,-0.00042621,-0.00021082,0.00028325,0.00078117,-0.00245661,0.00104475 ,0.00162855,0.00102901,0.00028647,-0.00051977,0.00014505,0.00015164,-0 .00011508,-0.00003409,-0.00011082,-0.00011953,-0.00006451,-0.00004534, 0.04601573,0.01825366,-0.32790418,0.00108658,0.00178925,-0.00979325,-0 .04498726,-0.01984783,0.34595374,-0.02704085,-0.00112403,0.00364924,-0 .00134437,-0.00039988,-0.00064160,0.00120379,-0.00155471,0.00078115,-0 .01448805,-0.00000435,-0.00038930,-0.02706672,0.00117126,0.00365929,0. 00072086,0.00000068,-0.00017455,-0.00135130,0.00039914,-0.00064470,0.0 0120894,0.00155449,0.00078026,-0.07386222,-0.07498238,0.05319712,0.006 57914,0.01276503,-0.00604614,-0.00404015,-0.00390341,0.00140836,0.2804 3239,-0.07801990,0.02607601,0.00093300,0.00215463,-0.00009205,0.001831 71,0.00768800,0.00042619,0.00245667,0.00000511,-0.06314203,-0.00000485 ,0.07802762,0.02606118,-0.00092020,-0.00000201,-0.00048719,0.00000006, -0.00215637,-0.00008981,-0.00183360,-0.00768413,0.00042564,-0.00245815 ,-0.01734779,-0.27562489,0.08534297,-0.01682261,-0.01882618,0.00862861 ,-0.01022361,0.00172590,-0.00233230,-0.00002566,0.65354913,0.00472893, -0.00672706,0.00061240,-0.00198456,-0.00039624,-0.00069944,-0.00276593 ,-0.00173976,0.00104476,-0.00038934,0.00000483,0.00575211,0.00472480,0 .00673618,0.00061872,0.00064615,-0.00000018,0.00042679,-0.00198974,0.0 0039545,-0.00070004,-0.00276328,0.00174125,0.00104315,0.04799233,0.092 39534,-0.14152070,-0.00654198,-0.01385546,0.00622855,0.01596885,0.0285 5839,-0.00889328,-0.20781388,-0.00017343,0.56887480,-0.04822515,0.0266 4160,0.00385320,0.00195549,0.00041423,0.00186779,0.00457572,0.00004848 ,0.00162860,-0.02706557,-0.07802831,0.00472478,0.09769301,0.04200579,0 .00589404,0.00046104,-0.00021008,-0.00047409,-0.01120288,-0.00093069,- 0.00583502,-0.01619358,0.00175939,-0.00413375,0.05188253,0.02076765,-0 .00856161,0.00018285,-0.00344971,0.00053368,-0.00746858,-0.00074188,-0 .00175876,-0.07391083,0.01735645,0.04796241,0.11921015,0.02663605,-0.0 1615366,-0.00009632,-0.00144445,0.00060898,-0.00093724,-0.00310402,0.0 0018825,-0.00102901,-0.00117187,0.02606015,-0.00673611,-0.04200413,-0. 04354856,-0.00150565,0.00002562,0.00028751,0.00011453,0.01190059,0.000 72350,0.00527532,0.00594131,-0.00065216,0.00167738,-0.02074806,-0.0525 9313,-0.00610962,-0.00092282,-0.00384290,0.00276312,0.00412652,0.00132 717,-0.00001849,0.07498187,-0.27526143,-0.09224351,0.04019994,0.672001 20,0.00384213,-0.00009364,-0.00010735,0.00023864,0.00005267,0.00007148 ,0.00015783,0.00003812,0.00028647,0.00365933,0.00092043,0.00061871,0.0 0589384,0.00150558,-0.03325890,0.00042481,0.00000283,-0.00030002,0.004 67470,-0.00025769,0.00161462,-0.01746413,0.00016494,-0.00373861,-0.008 55693,0.00610968,0.01229476,0.00337493,0.00349041,0.00058338,-0.000683 78,0.00060118,0.00078568,0.05316882,-0.08518814,-0.14141512,-0.1422216 7,0.01984111,0.60354989,0.00046511,0.00002266,0.00042570,0.00001480,0. 00001701,-0.00003205,0.00000751,0.00021355,-0.00051977,0.00072087,0.00 000203,0.00064616,0.00046107,-0.00002561,0.00042482,-0.00043560,0.0000 0010,-0.00020527,0.00001510,-0.00001705,-0.00003194,0.00000706,-0.0002 1338,-0.00051995,-0.00083069,0.00037470,0.01034269,-0.00328871,-0.0004 1277,-0.00186512,0.00447145,-0.00087836,0.00126723,-0.06957914,0.00000 423,0.09279459,-0.00083130,-0.00037774,0.01034971,0.06762498,-0.000209 39,0.00028823,0.00000312,0.00019779,0.00002881,-0.00007565,-0.00022225 ,0.00009226,-0.00014506,-0.00000066,-0.00048719,0.00000019,0.00021007, 0.00028752,-0.00000282,-0.00000011,-0.00004806,-0.00000006,-0.00019764 ,0.00002871,0.00007615,0.00022277,0.00009216,0.00014524,-0.00853864,0. 00154343,0.02905194,0.00061740,0.00127293,-0.00027588,-0.00322963,-0.0 0422633,0.00166799,0.00000311,-0.05763356,0.00001127,0.00853486,0.0015 4430,-0.02904547,-0.00000163,0.06016881,-0.00047373,0.00011328,-0.0002 9936,0.00005307,-0.00000527,0.00021760,0.00040578,0.00018062,0.0001516 4,-0.00017454,-0.00000006,0.00042679,-0.00047409,-0.00011452,-0.000300 02,-0.00020526,0.00000006,-0.00002089,0.00005376,0.00000522,0.00021794 ,0.00040597,-0.00018057,0.00015188,0.00341296,-0.00113407,-0.00980190, -0.00192922,0.00005014,0.00045220,0.00310715,0.00222599,0.00110645,0.1 0370969,0.00001728,-0.28869919,0.00340855,0.00113650,-0.00979992,-0.11 247771,-0.00001916,0.30463931,0.00195532,-0.00144872,0.00023968,-0.000 27466,0.00004171,-0.00006394,-0.00030591,0.00003381,-0.00011509,-0.001 35131,0.00215644,-0.00198974,-0.01120297,-0.01190089,0.00467466,0.0000 1510,0.00019764,0.00005377,0.00059007,0.00023757,0.00065391,0.00127809 ,-0.00039476,-0.00001944,0.00016458,0.00092727,0.00337078,0.00036944,0 .00057804,0.00028192,-0.00007343,-0.00030150,0.00056444,0.00657790,0.0 1683512,-0.00655024,-0.06305580,-0.08799044,0.04667230,-0.00327746,-0. 00061933,-0.00192403,0.06967432,0.00041645,0.00060867,0.00005293,0.000 04149,-0.00000755,-0.00000694,-0.00003000,-0.00004579,0.00003408,-0.00 039916,-0.00008977,-0.00039549,0.00093048,0.00072331,0.00025779,0.0000 1704,0.00002872,-0.00000523,-0.00023756,0.00025855,-0.00003287,-0.0001 9773,-0.00000584,-0.00037599,0.00344555,-0.00384677,-0.00349233,-0.000 57514,-0.00132143,0.00073710,-0.00002376,0.00018870,0.00001504,-0.0127 6735,-0.01882791,0.01385101,-0.07660721,-0.25286128,0.09645044,0.00041 306,0.00127310,-0.00005008,0.08400570,0.27003901,0.00186805,-0.0009393 9,0.00007167,-0.00006376,-0.00000684,-0.00004522,-0.00024984,-0.000006 23,-0.00011082,-0.00064473,0.00183360,-0.00070003,-0.00583497,-0.00527 538,0.00161459,-0.00003193,-0.00007615,0.00021794,0.00065391,0.0000328 8,0.00005310,0.00045845,-0.00030925,0.00031511,0.00052761,-0.00276271, 0.00058180,0.00028292,-0.00073607,0.00073945,0.00007353,-0.00058285,0. 00045780,-0.00605010,-0.00862554,0.00621992,0.04723488,0.09611304,-0.1 0329111,-0.00186083,0.00027556,0.00045377,-0.04692917,-0.10525325,0.10 321818,0.00457173,-0.00310093,0.00015665,-0.00030477,-0.00002999,-0.00 024925,-0.00057845,0.00002166,-0.00011953,0.00120890,0.00768412,-0.002 76319,-0.01619339,-0.00594149,-0.01746412,0.00000705,-0.00022277,0.000 40596,0.00127808,0.00019775,0.00045847,-0.00271804,-0.00018773,-0.0004 2946,-0.00745393,-0.00412772,-0.00067880,-0.00007526,0.00002331,0.0000 7257,0.00145286,-0.00000116,-0.00067403,-0.00403941,0.01021092,0.01598 090,-0.02800712,-0.00604838,0.03646947,0.00445495,0.00323327,0.0031016 6,-0.00108329,0.00156811,0.01056596,0.04748009,0.00004813,0.00018921,0 .00003823,0.00003397,-0.00004571,-0.00000618,0.00002161,0.00001699,0.0 0006451,-0.00155443,0.00042574,-0.00174125,-0.00175964,-0.00065228,-0. 00016522,0.00021338,0.00009216,0.00018058,0.00039477,-0.00000583,0.000 30925,0.00018769,0.00009029,-0.00021112,0.00074350,0.00132627,-0.00059 952,0.00030210,0.00018881,0.00058315,0.00000074,-0.00039195,0.00076365 ,0.00388617,0.00172100,-0.02855808,0.00223949,-0.05782794,-0.01459243, 0.00087918,-0.00422511,-0.00222534,-0.00235766,0.00388628,0.02631859,- 0.00327899,0.05521206,0.00163016,-0.00102850,0.00028614,-0.00011466,0. 00003398,-0.00011066,-0.00011994,0.00006451,-0.00004534,0.00078022,0.0 0245811,0.00104317,-0.00413365,-0.00167739,-0.00373856,-0.00051994,-0. 00014524,0.00015187,-0.00001946,0.00037598,0.00031510,-0.00042946,0.00 021111,0.00028380,-0.00175572,0.00001809,0.00078676,0.00056551,-0.0000 1526,0.00045843,-0.00067507,-0.00076388,0.00008913,0.00140635,0.002325 91,-0.00889343,0.04587695,-0.01824505,-0.32789398,0.00126175,-0.001667 34,0.00110371,0.00108019,-0.00178622,-0.00979616,-0.04483325,0.0198412 0,0.34596003||-0.00008768,0.00004632,-0.00002285,0.00001636,-0.0000046 5,0.00000740,0.00002132,-0.00001486,0.00000638,-0.00006238,-0.00003857 ,-0.00002596,0.00006231,-0.00000524,-0.00000256,0.00005697,0.00000033, 0.00002495,0.00001436,0.00000471,0.00000374,0.00000482,0.00001193,0.00 000029,0.00008735,0.00004660,0.00002247,-0.00001613,-0.00000469,-0.000 00724,-0.00002133,-0.00001498,-0.00000634,0.00006259,-0.00003922,0.000 02610,-0.00006266,-0.00000490,0.00000239,-0.00005690,0.00000038,-0.000 02498,-0.00001415,0.00000478,-0.00000356,-0.00000484,0.00001205,-0.000 00025|||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 17 minutes 57.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:15:05 2011.