Entering Link 1 = C:\G09W\l1.exe PID= 2132. 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 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\chair boat\chair_631g_frequency.chk --------------------------------------------------- # freq rb3lyp/6-31g(d) guess=read geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=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; -------------------- chair_631g_frequency -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.95069 1.21857 -0.25422 C 1.43143 -0.00018 0.26012 H 1.31245 2.14507 0.19136 H 0.81445 1.29968 -1.33118 C 0.95006 -1.21882 -0.25418 H 1.8247 -0.00026 1.27725 H 1.31172 -2.1454 0.19133 H 0.814 -1.29991 -1.33117 C -0.95036 1.21881 0.25422 C -1.43143 0.0002 -0.26013 H -1.31188 2.14542 -0.19134 H -0.81408 1.29988 1.33118 C -0.95039 -1.21857 0.25418 H -1.82466 0.00023 -1.27727 H -1.31227 -2.14505 -0.19136 H -0.81442 -1.29969 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 0.950688 1.218566 -0.254218 2 6 0 1.431434 -0.000181 0.260120 3 1 0 1.312454 2.145069 0.191355 4 1 0 0.814445 1.299679 -1.331183 5 6 0 0.950059 -1.218819 -0.254175 6 1 0 1.824696 -0.000260 1.277251 7 1 0 1.311719 -2.145402 0.191333 8 1 0 0.814002 -1.299909 -1.331173 9 6 0 -0.950362 1.218813 0.254220 10 6 0 -1.431430 0.000198 -0.260126 11 1 0 -1.311881 2.145418 -0.191340 12 1 0 -0.814080 1.299881 1.331184 13 6 0 -0.950391 -1.218570 0.254182 14 1 0 -1.824660 0.000229 -1.277270 15 1 0 -1.312269 -2.145053 -0.191356 16 1 0 -0.814416 -1.299693 1.331186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407482 0.000000 3 H 1.089871 2.149647 0.000000 4 H 1.088575 2.145357 1.811303 0.000000 5 C 2.437385 1.407587 3.412561 2.742475 0.000000 6 H 2.143554 1.090509 2.458454 3.084538 2.143628 7 H 3.412498 2.149660 4.290471 3.799200 1.089877 8 H 2.742486 2.145397 3.799266 2.599588 1.088582 9 C 1.967867 2.675618 2.445861 2.373728 3.132430 10 C 2.675620 2.909750 3.511866 2.807093 2.675356 11 H 2.445859 3.511864 2.652092 2.556517 4.054431 12 H 2.373714 2.807075 2.556501 3.120944 3.459682 13 C 3.132444 2.675369 4.054440 3.459712 1.967266 14 H 3.198990 3.600794 4.074148 2.942168 3.198729 15 H 4.054486 3.511725 5.043886 4.205746 2.445401 16 H 3.459874 2.807090 4.205850 4.061789 2.373454 6 7 8 9 10 6 H 0.000000 7 H 2.458454 0.000000 8 H 3.084553 1.811244 0.000000 9 C 3.199012 4.054492 3.459828 0.000000 10 C 3.600817 3.511735 2.807024 1.407480 0.000000 11 H 4.074164 5.043893 4.205815 1.089870 2.149649 12 H 2.942178 4.205741 4.061737 1.088575 2.145359 13 C 3.198759 2.445426 2.373405 2.437383 1.407589 14 H 4.454591 4.073991 2.942074 2.143550 1.090510 15 H 4.074002 2.651747 2.556263 3.412493 2.149658 16 H 2.942167 2.556353 3.120881 2.742482 2.145390 11 12 13 14 15 11 H 0.000000 12 H 1.811303 0.000000 13 C 3.412562 2.742464 0.000000 14 H 2.458459 3.084542 2.143633 0.000000 15 H 4.290471 3.799196 1.089876 2.458452 0.000000 16 H 3.799256 2.599574 1.088581 3.084547 1.811250 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 0.950689 -1.218565 0.254218 2 6 0 1.431434 0.000182 -0.260120 3 1 0 1.312456 -2.145068 -0.191355 4 1 0 0.814446 -1.299678 1.331183 5 6 0 0.950058 1.218820 0.254175 6 1 0 1.824696 0.000261 -1.277251 7 1 0 1.311717 2.145403 -0.191333 8 1 0 0.814001 1.299910 1.331173 9 6 0 -0.950361 -1.218814 -0.254220 10 6 0 -1.431430 -0.000199 0.260126 11 1 0 -1.311879 -2.145419 0.191340 12 1 0 -0.814079 -1.299882 -1.331184 13 6 0 -0.950392 1.218569 -0.254182 14 1 0 -1.824660 -0.000230 1.277270 15 1 0 -1.312271 2.145052 0.191356 16 1 0 -0.814417 1.299692 -1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147519 4.0704162 2.4589599 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6203536767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: \\ic.ac.uk\homes\ny210\Desktop\Module 3\chair boat\chair_631g_frequency.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 1.000000 0.000000 0.000000 Ang= 180.00 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=19758005. SCF Done: E(RB3LYP) = -234.556982826 A.U. after 2 cycles Convg = 0.5197D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.74D-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= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-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 -10.18653 -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 -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11181 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22327 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 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80639 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94242 0.96057 0.97651 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17989 1.22249 1.24485 1.37511 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56345 1.58474 1.71491 Alpha virt. eigenvalues -- 1.73401 1.74574 1.80051 1.80934 1.89227 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09170 2.24237 2.24535 2.26417 2.27451 Alpha virt. eigenvalues -- 2.28712 2.29586 2.30972 2.47290 2.51665 Alpha virt. eigenvalues -- 2.58643 2.59396 2.76191 2.79152 2.81318 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25299 4.26638 4.42179 Alpha virt. eigenvalues -- 4.42275 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.552952 0.359557 0.375423 -0.047588 -0.053262 2 C 0.552952 4.831710 -0.028102 -0.033095 0.552719 0.377859 3 H 0.359557 -0.028102 0.577370 -0.041732 0.005477 -0.007271 4 H 0.375423 -0.033095 -0.041732 0.575603 -0.008055 0.005619 5 C -0.047588 0.552719 0.005477 -0.008055 5.092028 -0.053267 6 H -0.053262 0.377859 -0.007271 0.005619 -0.053267 0.616880 7 H 0.005477 -0.028100 -0.000204 -0.000122 0.359558 -0.007268 8 H -0.008053 -0.033092 -0.000122 0.004809 0.375415 0.005618 9 C 0.148640 -0.040049 -0.009356 -0.023410 -0.021639 -0.001117 10 C -0.040050 -0.055246 0.002172 -0.007673 -0.040071 -0.000544 11 H -0.009356 0.002172 -0.000787 -0.002087 0.000564 -0.000048 12 H -0.023410 -0.007673 -0.002087 0.002409 -0.000151 0.001518 13 C -0.021640 -0.040070 0.000564 -0.000151 0.148954 -0.001116 14 H -0.001117 -0.000544 -0.000048 0.001518 -0.001116 0.000026 15 H 0.000564 0.002174 -0.000002 -0.000044 -0.009388 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023437 0.001519 7 8 9 10 11 12 1 C 0.005477 -0.008053 0.148640 -0.040050 -0.009356 -0.023410 2 C -0.028100 -0.033092 -0.040049 -0.055246 0.002172 -0.007673 3 H -0.000204 -0.000122 -0.009356 0.002172 -0.000787 -0.002087 4 H -0.000122 0.004809 -0.023410 -0.007673 -0.002087 0.002409 5 C 0.359558 0.375415 -0.021639 -0.040071 0.000564 -0.000151 6 H -0.007268 0.005618 -0.001117 -0.000544 -0.000048 0.001518 7 H 0.577385 -0.041723 0.000564 0.002174 -0.000002 -0.000044 8 H -0.041723 0.575632 -0.000151 -0.007674 -0.000044 0.000066 9 C 0.000564 -0.000151 5.092029 0.552953 0.359558 0.375422 10 C 0.002174 -0.007674 0.552953 4.831715 -0.028102 -0.033096 11 H -0.000002 -0.000044 0.359558 -0.028102 0.577368 -0.041732 12 H -0.000044 0.000066 0.375422 -0.033096 -0.041732 0.575605 13 C -0.009387 -0.023440 -0.047588 0.552717 0.005477 -0.008055 14 H -0.000048 0.001519 -0.053262 0.377859 -0.007270 0.005619 15 H -0.000787 -0.002090 0.005477 -0.028101 -0.000204 -0.000122 16 H -0.002089 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021640 -0.001117 0.000564 -0.000151 2 C -0.040070 -0.000544 0.002174 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001518 -0.000044 0.000066 5 C 0.148954 -0.001116 -0.009388 -0.023437 6 H -0.001116 0.000026 -0.000048 0.001519 7 H -0.009387 -0.000048 -0.000787 -0.002089 8 H -0.023440 0.001519 -0.002090 0.002412 9 C -0.047588 -0.053262 0.005477 -0.008053 10 C 0.552717 0.377859 -0.028101 -0.033092 11 H 0.005477 -0.007270 -0.000204 -0.000122 12 H -0.008055 0.005619 -0.000122 0.004809 13 C 5.092031 -0.053267 0.359558 0.375415 14 H -0.053267 0.616881 -0.007268 0.005618 15 H 0.359558 -0.007268 0.577385 -0.041722 16 H 0.375415 0.005618 -0.041722 0.575626 Mulliken atomic charges: 1 1 C -0.330021 2 C -0.045942 3 H 0.144614 4 H 0.150922 5 C -0.330004 6 H 0.114900 7 H 0.144615 8 H 0.150916 9 C -0.330019 10 C -0.045943 11 H 0.144615 12 H 0.150921 13 C -0.330004 14 H 0.114899 15 H 0.144616 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034486 2 C 0.068958 5 C -0.034473 9 C -0.034483 10 C 0.068956 13 C -0.034472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126236 2 C -0.199553 3 H -0.001731 4 H -0.029321 5 C 0.126286 6 H 0.009221 7 H -0.001790 8 H -0.029350 9 C 0.126241 10 C -0.199559 11 H -0.001730 12 H -0.029320 13 C 0.126287 14 H 0.009222 15 H -0.001792 16 H -0.029348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095185 2 C -0.190332 3 H 0.000000 4 H 0.000000 5 C 0.095146 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095191 10 C -0.190337 11 H 0.000000 12 H 0.000000 13 C 0.095148 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1120 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= -42.3869 YY= -35.5155 ZZ= -36.3867 XY= -0.0009 XZ= -1.6728 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2906 YY= 2.5809 ZZ= 1.7097 XY= -0.0009 XZ= -1.6728 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0023 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0011 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0003 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0206 YYYY= -319.8463 ZZZZ= -91.2810 XXXY= -0.0061 XXXZ= -10.2349 YYYX= -0.0011 YYYZ= -0.0011 ZZZX= -1.4129 ZZZY= -0.0003 XXYY= -111.4077 XXZZ= -73.1146 YYZZ= -70.6304 XXYZ= -0.0006 YYXZ= -3.3157 ZZXY= -0.0004 N-N= 2.306203536767D+02 E-N=-1.003376056619D+03 KE= 2.321954031198D+02 Exact polarizability: 72.877 -0.001 75.900 -6.021 -0.001 53.219 Approx polarizability: 136.613 0.002 119.571 -14.521 -0.002 78.953 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 --- -565.7216 -0.0008 -0.0005 -0.0003 22.1256 27.3899 Low frequencies --- 39.7918 194.5076 267.7946 ****** 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 -- -565.7216 194.5076 267.7617 Red. masses -- 10.4679 2.1448 7.9641 Frc consts -- 1.9739 0.0478 0.3364 IR Inten -- 0.0803 0.8650 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 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 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 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 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 -- 375.5495 387.7111 439.3001 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 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 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 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 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 -- 487.0501 518.3554 780.0508 Red. masses -- 1.5353 2.7519 1.3929 Frc consts -- 0.2146 0.4356 0.4994 IR Inten -- 1.2352 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 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 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 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 -- 791.4112 828.4629 882.7086 Red. masses -- 1.7485 1.1727 1.1205 Frc consts -- 0.6452 0.4742 0.5144 IR Inten -- 168.1548 0.0007 30.3139 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 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 4 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 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 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 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 -- 940.4943 988.6829 989.7846 Red. masses -- 1.2571 1.6865 1.1774 Frc consts -- 0.6551 0.9713 0.6796 IR Inten -- 1.1097 0.0000 18.7985 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 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 4 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -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 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.19 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -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 -0.32 0.00 -0.16 -0.43 0.00 -0.14 15 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.19 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 -- 1002.1101 1036.6655 1053.3055 Red. masses -- 1.0373 1.6542 1.2825 Frc consts -- 0.6138 1.0474 0.8384 IR Inten -- 0.0000 0.2403 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 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 -0.08 -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 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 12 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 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 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.9512 1127.1097 1127.3573 Red. masses -- 1.0491 1.2298 1.2093 Frc consts -- 0.6892 0.9205 0.9056 IR Inten -- 1.4611 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.02 -0.03 0.05 2 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 3 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.08 -0.04 0.01 4 1 0.41 0.12 0.09 0.34 0.06 0.04 0.43 -0.02 0.12 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 -0.41 0.12 -0.09 -0.32 0.06 -0.04 0.44 0.02 0.12 9 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.04 10 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 11 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 12 1 -0.41 0.12 -0.09 0.32 -0.06 0.04 -0.44 -0.02 -0.12 13 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.02 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 0.08 0.04 -0.01 16 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.7972 1259.8818 1271.6671 Red. masses -- 1.3811 1.4096 1.8633 Frc consts -- 1.0965 1.3183 1.7753 IR Inten -- 0.5091 1.4939 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 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 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -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 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 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 0.00 -0.16 15 1 -0.18 0.06 -0.15 -0.09 -0.08 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 -- 1297.0100 1301.6558 1439.4845 Red. masses -- 1.2889 2.0178 1.4090 Frc consts -- 1.2775 2.0143 1.7202 IR Inten -- 0.0001 1.7113 0.5842 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 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 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 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -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 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 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 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -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 -- 1472.5308 1549.4655 1550.4567 Red. masses -- 1.2274 1.2599 1.2369 Frc consts -- 1.5681 1.7822 1.7519 IR Inten -- 0.0000 7.3307 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 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 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 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 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 -- 1555.9738 1609.4012 3127.9489 Red. masses -- 1.6149 2.9385 1.0583 Frc consts -- 2.3036 4.4844 6.1009 IR Inten -- 0.0022 0.0000 0.0306 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 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.29 0.15 4 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.33 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -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 0.31 -0.16 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.35 9 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.29 0.15 12 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.33 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 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 -0.31 -0.16 16 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.35 34 35 36 A A A Frequencies -- 3129.0025 3132.1473 3132.7249 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1060 6.1114 6.1295 IR Inten -- 25.2303 52.6109 0.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.12 -0.32 -0.16 0.11 -0.28 -0.14 -0.12 0.31 0.16 4 1 -0.05 -0.02 0.31 -0.05 -0.02 0.33 0.05 0.02 -0.30 5 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.20 0.01 0.00 -0.02 0.11 0.00 -0.27 7 1 0.11 0.30 -0.15 -0.12 -0.31 0.16 -0.11 -0.28 0.14 8 1 -0.04 0.01 0.28 0.06 -0.02 -0.37 0.04 -0.01 -0.26 9 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 0.12 0.32 -0.16 -0.11 -0.28 0.14 0.12 0.31 -0.16 12 1 -0.05 0.02 0.31 0.05 -0.02 -0.33 -0.05 0.02 0.30 13 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 14 1 -0.08 0.00 0.20 -0.01 0.00 0.02 -0.11 0.00 0.28 15 1 0.11 -0.30 -0.15 0.12 -0.31 -0.16 0.11 -0.28 -0.14 16 1 -0.04 -0.01 0.28 -0.06 -0.02 0.37 -0.04 -0.01 0.26 37 38 39 A A A Frequencies -- 3143.9434 3145.1973 3196.4958 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3396 6.3307 6.7115 IR Inten -- 21.7858 0.0001 11.2044 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 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.11 -0.30 -0.14 4 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 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 0.58 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 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.11 -0.30 0.14 12 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 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 -- 3199.8240 3200.6211 3202.8551 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7225 6.7233 6.7213 IR Inten -- 0.0026 0.0273 62.0212 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.11 -0.29 -0.14 4 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 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 0.00 0.06 0.00 -0.16 7 1 -0.11 -0.29 0.14 0.11 0.30 -0.14 0.10 0.28 -0.13 8 1 -0.05 0.03 0.33 0.05 -0.03 -0.36 0.05 -0.03 -0.34 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.29 -0.14 12 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 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 0.00 0.06 0.00 -0.16 15 1 0.11 -0.29 -0.14 0.11 -0.30 -0.14 0.10 -0.28 -0.13 16 1 0.05 0.03 -0.33 0.05 0.03 -0.36 0.05 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 399.74316 443.38002 733.94496 X 0.99990 -0.00010 -0.01410 Y 0.00010 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 4.07042 2.45896 1 imaginary frequencies ignored. Zero-point vibrational energy 372956.2 (Joules/Mol) 89.13868 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.85 385.25 540.33 557.83 632.05 (Kelvin) 700.76 745.80 1122.32 1138.66 1191.97 1270.02 1353.16 1422.49 1424.08 1441.81 1491.53 1515.47 1519.28 1621.66 1622.01 1670.13 1812.69 1829.64 1866.11 1872.79 2071.09 2118.64 2229.33 2230.76 2238.70 2315.57 4500.42 4501.93 4506.46 4507.29 4523.43 4525.23 4599.04 4603.83 4604.97 4608.19 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 0.885988D-52 -52.052572 -119.855477 Total V=0 0.193400D+14 13.286456 30.593196 Vib (Bot) 0.234787D-64 -64.629326 -148.814523 Vib (Bot) 1 0.102725D+01 0.011678 0.026890 Vib (Bot) 2 0.722588D+00 -0.141109 -0.324916 Vib (Bot) 3 0.482935D+00 -0.316111 -0.727873 Vib (Bot) 4 0.463811D+00 -0.333659 -0.768278 Vib (Bot) 5 0.393734D+00 -0.404797 -0.932079 Vib (Bot) 6 0.341304D+00 -0.466858 -1.074981 Vib (Bot) 7 0.311865D+00 -0.506033 -1.165184 Vib (V=0) 0.512510D+01 0.709702 1.634150 Vib (V=0) 1 0.164248D+01 0.215499 0.496205 Vib (V=0) 2 0.137871D+01 0.139473 0.321149 Vib (V=0) 3 0.119514D+01 0.077421 0.178267 Vib (V=0) 4 0.118200D+01 0.072617 0.167206 Vib (V=0) 5 0.113642D+01 0.055538 0.127880 Vib (V=0) 6 0.110538D+01 0.043513 0.100192 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129109D+06 5.110957 11.768413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050902 -0.000036504 -0.000017215 2 6 0.000062550 0.000020254 -0.000025462 3 1 -0.000016109 0.000004907 0.000007009 4 1 -0.000018273 0.000014612 0.000005034 5 6 -0.000027255 0.000013993 -0.000009102 6 1 -0.000055860 -0.000000026 0.000024822 7 1 -0.000015426 -0.000004960 0.000005868 8 1 -0.000007316 -0.000012149 0.000002111 9 6 -0.000050492 -0.000035849 0.000018381 10 6 -0.000062101 0.000019381 0.000025726 11 1 0.000016129 0.000004968 -0.000007513 12 1 0.000016833 0.000014341 -0.000005231 13 6 0.000026309 0.000016005 0.000005608 14 1 0.000055543 -0.000000244 -0.000024395 15 1 0.000014223 -0.000005396 -0.000004412 16 1 0.000010343 -0.000013333 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062550 RMS 0.000025198 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 0.04982 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 0.80469 Eigenvalues --- 0.90082 0.90441 0.90917 1.02073 1.08374 Eigenvalues --- 1.09677 1.19424 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X1 X5 X13 Z9 1 0.48156 -0.48155 0.48144 -0.48143 -0.08758 Z1 Z5 Z13 Y2 Y10 1 0.08758 -0.08755 0.08754 -0.07128 -0.07128 Angle between quadratic step and forces= 49.00 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000007 -0.000001 0.000000 0.000052 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79654 0.00005 0.00000 0.00024 0.00022 1.79676 Y1 2.30276 -0.00004 0.00000 -0.00013 -0.00013 2.30262 Z1 -0.48040 -0.00002 0.00000 -0.00041 -0.00050 -0.48090 X2 2.70502 0.00006 0.00000 0.00003 0.00006 2.70508 Y2 -0.00034 0.00002 0.00000 0.00006 0.00005 -0.00029 Z2 0.49156 -0.00003 0.00000 -0.00034 -0.00048 0.49108 X3 2.48018 -0.00002 0.00000 -0.00082 -0.00080 2.47938 Y3 4.05359 0.00000 0.00000 0.00008 0.00007 4.05366 Z3 0.36161 0.00001 0.00000 -0.00004 -0.00017 0.36143 X4 1.53908 -0.00002 0.00000 -0.00044 -0.00057 1.53851 Y4 2.45604 0.00001 0.00000 0.00023 0.00022 2.45626 Z4 -2.51557 0.00001 0.00000 -0.00028 -0.00036 -2.51594 X5 1.79535 -0.00003 0.00000 -0.00032 -0.00035 1.79501 Y5 -2.30323 0.00001 0.00000 0.00001 0.00001 -2.30323 Z5 -0.48032 -0.00001 0.00000 -0.00029 -0.00038 -0.48071 X6 3.44818 -0.00006 0.00000 -0.00240 -0.00227 3.44591 Y6 -0.00049 0.00000 0.00000 0.00003 0.00003 -0.00047 Z6 2.41365 0.00002 0.00000 0.00063 0.00045 2.41410 X7 2.47879 -0.00002 0.00000 -0.00064 -0.00062 2.47817 Y7 -4.05422 0.00000 0.00000 -0.00004 -0.00005 -4.05427 Z7 0.36157 0.00001 0.00000 -0.00007 -0.00020 0.36136 X8 1.53824 -0.00001 0.00000 -0.00018 -0.00031 1.53793 Y8 -2.45647 -0.00001 0.00000 -0.00023 -0.00024 -2.45671 Z8 -2.51555 0.00000 0.00000 -0.00031 -0.00039 -2.51594 X9 -1.79592 -0.00005 0.00000 -0.00025 -0.00022 -1.79614 Y9 2.30322 -0.00004 0.00000 -0.00011 -0.00012 2.30310 Z9 0.48041 0.00002 0.00000 0.00041 0.00050 0.48091 X10 -2.70501 -0.00006 0.00000 -0.00004 -0.00007 -2.70508 Y10 0.00037 0.00002 0.00000 0.00007 0.00007 0.00044 Z10 -0.49157 0.00003 0.00000 0.00035 0.00049 -0.49108 X11 -2.47910 0.00002 0.00000 0.00083 0.00081 -2.47829 Y11 4.05425 0.00000 0.00000 0.00008 0.00008 4.05433 Z11 -0.36158 -0.00001 0.00000 0.00003 0.00015 -0.36143 X12 -1.53839 0.00002 0.00000 0.00041 0.00054 -1.53784 Y12 2.45642 0.00001 0.00000 0.00025 0.00025 2.45666 Z12 2.51557 -0.00001 0.00000 0.00029 0.00037 2.51594 X13 -1.79598 0.00003 0.00000 0.00034 0.00036 -1.79562 Y13 -2.30276 0.00002 0.00000 0.00002 0.00002 -2.30275 Z13 0.48033 0.00001 0.00000 0.00027 0.00036 0.48069 X14 -3.44811 0.00006 0.00000 0.00233 0.00220 -3.44590 Y14 0.00043 0.00000 0.00000 0.00004 0.00004 0.00047 Z14 -2.41369 -0.00002 0.00000 -0.00059 -0.00041 -2.41410 X15 -2.47983 0.00001 0.00000 0.00060 0.00058 -2.47925 Y15 -4.05356 -0.00001 0.00000 -0.00004 -0.00004 -4.05360 Z15 -0.36161 0.00000 0.00000 0.00010 0.00023 -0.36138 X16 -1.53902 0.00001 0.00000 0.00030 0.00043 -1.53859 Y16 -2.45606 -0.00001 0.00000 -0.00023 -0.00024 -2.45630 Z16 2.51558 0.00000 0.00000 0.00028 0.00036 2.51593 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-2.714651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP87|Freq|RB3LYP|6-31G(d)|C6H10|NY210|25-Oct-2012|0||# freq rb3lyp/6-31g(d) guess=read geom=connectivity||chair_631g_frequenc y||0,1|C,0.950688,1.218566,-0.254218|C,1.431434,-0.000181,0.26012|H,1. 312454,2.145069,0.191355|H,0.814445,1.299679,-1.331183|C,0.950059,-1.2 18819,-0.254175|H,1.824696,-0.00026,1.277251|H,1.311719,-2.145402,0.19 1333|H,0.814002,-1.299909,-1.331173|C,-0.950362,1.218813,0.25422|C,-1. 43143,0.000198,-0.260126|H,-1.311881,2.145418,-0.19134|H,-0.81408,1.29 9881,1.331184|C,-0.950391,-1.21857,0.254182|H,-1.82466,0.000229,-1.277 27|H,-1.312269,-2.145053,-0.191356|H,-0.814416,-1.299693,1.331186||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-234.5569828|RMSD=5.197e-009|RMSF=2 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 15:52:38 2012.