Entering Link 1 = C:\G03W\l1.exe PID= 3092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 25-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Anti\Anti1\react_anti1_HF321G_freq .chk Default route: MaxDisk=2000MB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=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 0.43119 0.64536 -0.30847 H 1.08486 0.62921 -1.17667 H 1.05803 0.65083 0.57544 C -0.43119 -0.64536 -0.30847 H -1.05803 -0.65083 0.57544 H -1.08486 -0.62921 -1.17667 C 0.43119 -1.88291 -0.34678 H 1.02831 -2.00547 -1.23472 C -0.43119 1.88291 -0.34678 H -1.02831 2.00547 -1.23472 C -0.5054 2.77578 0.61725 H 0.0745 2.68676 1.51754 H -1.14601 3.63413 0.54647 C 0.5054 -2.77578 0.61725 H -0.0745 -2.68676 1.51754 H 1.14601 -3.63413 0.54647 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 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575438 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575438 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882913 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882913 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 -0.505399 2.775778 0.617246 12 1 0 0.074497 2.686764 1.517542 13 1 0 -1.146010 3.634127 0.546475 14 6 0 0.505399 -2.775778 0.617246 15 1 0 -0.074497 -2.686764 1.517542 16 1 0 1.146010 -3.634127 0.546475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086883 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552309 2.162571 2.163147 0.000000 5 H 2.163147 3.049655 2.484364 1.083632 0.000000 6 H 2.162571 2.508251 3.049655 1.086883 1.752448 7 C 2.528562 2.725207 2.768263 1.508879 2.141566 8 H 2.870775 2.635920 3.214570 2.199540 3.076448 9 C 1.508879 2.135162 2.141566 2.528562 2.768263 10 H 2.199540 2.522493 3.076448 2.870775 3.214570 11 C 2.504565 3.217893 2.638459 3.544946 3.471139 12 H 2.762046 3.537395 2.449474 3.833158 3.648251 13 H 3.485863 4.120142 3.709272 4.422206 4.285960 14 C 3.544946 3.892023 3.471139 2.504565 2.638459 15 H 3.833158 4.427028 3.648251 2.762046 2.449474 16 H 4.422206 4.598804 4.285960 3.485863 3.709272 6 7 8 9 10 6 H 0.000000 7 C 2.135162 0.000000 8 H 2.522493 1.077033 0.000000 9 C 2.725207 3.863308 4.247125 0.000000 10 H 2.635920 4.247125 4.507470 1.077033 0.000000 11 C 3.892023 4.848706 5.351853 1.316079 2.072820 12 H 4.427028 4.948220 5.522836 2.092273 3.042250 13 H 4.598804 5.807169 6.301217 2.091800 2.416410 14 C 3.217893 1.316079 2.072820 4.848706 5.351853 15 H 3.537395 2.092273 3.042250 4.948220 5.522836 16 H 4.120142 2.091800 2.416410 5.807169 6.301217 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642826 5.552979 6.619595 0.000000 15 H 5.552979 5.375594 6.484195 1.074587 0.000000 16 H 6.619595 6.484195 7.621081 1.073385 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431193 0.645359 -0.308474 2 1 0 1.084863 0.629208 -1.176672 3 1 0 1.058033 0.650832 0.575438 4 6 0 -0.431193 -0.645359 -0.308474 5 1 0 -1.058033 -0.650832 0.575438 6 1 0 -1.084863 -0.629208 -1.176672 7 6 0 0.431193 -1.882913 -0.346783 8 1 0 1.028313 -2.005466 -1.234717 9 6 0 -0.431193 1.882913 -0.346783 10 1 0 -1.028313 2.005466 -1.234717 11 6 0 -0.505399 2.775778 0.617246 12 1 0 0.074497 2.686764 1.517542 13 1 0 -1.146010 3.634127 0.546475 14 6 0 0.505399 -2.775778 0.617246 15 1 0 -0.074497 -2.686764 1.517542 16 1 0 1.146010 -3.634127 0.546475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186777 1.4219783 1.3774937 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2983209045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692602352 A.U. after 11 cycles Convg = 0.5980D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 184 with in-core refinement. Isotropic polarizability for W= 0.000000 57.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464922 0.385504 0.389221 0.233623 -0.042670 -0.050106 2 H 0.385504 0.512186 -0.022513 -0.050106 0.003075 -0.000964 3 H 0.389221 -0.022513 0.488030 -0.042670 -0.001123 0.003075 4 C 0.233623 -0.050106 -0.042670 5.464922 0.389221 0.385504 5 H -0.042670 0.003075 -0.001123 0.389221 0.488030 -0.022513 6 H -0.050106 -0.000964 0.003075 0.385504 -0.022513 0.512186 7 C -0.081861 0.000337 0.000413 0.272597 -0.047365 -0.048112 8 H -0.000070 0.001577 0.000191 -0.040287 0.002133 -0.000487 9 C 0.272597 -0.048112 -0.047365 -0.081861 0.000413 0.000337 10 H -0.040287 -0.000487 0.002133 -0.000070 0.000191 0.001577 11 C -0.079775 0.000965 0.001737 0.000822 0.000842 0.000193 12 H -0.001870 0.000058 0.002200 0.000055 0.000054 0.000004 13 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 14 C 0.000822 0.000193 0.000842 -0.079775 0.001737 0.000965 15 H 0.000055 0.000004 0.000054 -0.001870 0.002200 0.000058 16 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 7 8 9 10 11 12 1 C -0.081861 -0.000070 0.272597 -0.040287 -0.079775 -0.001870 2 H 0.000337 0.001577 -0.048112 -0.000487 0.000965 0.000058 3 H 0.000413 0.000191 -0.047365 0.002133 0.001737 0.002200 4 C 0.272597 -0.040287 -0.081861 -0.000070 0.000822 0.000055 5 H -0.047365 0.002133 0.000413 0.000191 0.000842 0.000054 6 H -0.048112 -0.000487 0.000337 0.001577 0.000193 0.000004 7 C 5.269493 0.397888 0.004571 -0.000063 -0.000035 -0.000002 8 H 0.397888 0.460062 -0.000063 0.000002 0.000000 0.000000 9 C 0.004571 -0.000063 5.269493 0.397888 0.545274 -0.054735 10 H -0.000063 0.000002 0.397888 0.460062 -0.040752 0.002314 11 C -0.000035 0.000000 0.545274 -0.040752 5.194373 0.399774 12 H -0.000002 0.000000 -0.054735 0.002314 0.399774 0.468199 13 H 0.000001 0.000000 -0.051330 -0.002133 0.396084 -0.021613 14 C 0.545274 -0.040752 -0.000035 0.000000 0.000000 0.000000 15 H -0.054735 0.002314 -0.000002 0.000000 0.000000 0.000000 16 H -0.051330 -0.002133 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000822 0.000055 -0.000068 2 H -0.000062 0.000193 0.000004 0.000000 3 H 0.000057 0.000842 0.000054 -0.000009 4 C -0.000068 -0.079775 -0.001870 0.002631 5 H -0.000009 0.001737 0.002200 0.000057 6 H 0.000000 0.000965 0.000058 -0.000062 7 C 0.000001 0.545274 -0.054735 -0.051330 8 H 0.000000 -0.040752 0.002314 -0.002133 9 C -0.051330 -0.000035 -0.000002 0.000001 10 H -0.002133 0.000000 0.000000 0.000000 11 C 0.396084 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466466 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.399774 0.396084 15 H 0.000000 0.399774 0.468199 -0.021613 16 H 0.000000 0.396084 -0.021613 0.466466 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.218346 3 H 0.225727 4 C -0.452667 5 H 0.225727 6 H 0.218346 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.205564 13 H 0.209976 14 C -0.419501 15 H 0.205564 16 H 0.209976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.079480 2 H -0.023787 3 H -0.017696 4 C 0.079480 5 H -0.017696 6 H -0.023787 7 C 0.028390 8 H 0.010067 9 C 0.028390 10 H 0.010067 11 C -0.144686 12 H 0.036701 13 H 0.031531 14 C -0.144686 15 H 0.036701 16 H 0.031531 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037997 2 H 0.000000 3 H 0.000000 4 C 0.037997 5 H 0.000000 6 H 0.000000 7 C 0.038457 8 H 0.000000 9 C 0.038457 10 H 0.000000 11 C -0.076454 12 H 0.000000 13 H 0.000000 14 C -0.076454 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 894.9562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2022 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0013 YY= -39.8964 ZZ= -37.1308 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9918 YY= -0.8869 ZZ= 1.8787 XY= -2.0152 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0824 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3107 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3913 XYZ= 3.7342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9265 YYYY= -989.6498 ZZZZ= -120.6124 XXXY= 82.5099 XXXZ= 0.0000 YYYX= 33.8624 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0418 XXZZ= -39.1442 YYZZ= -179.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4255 N-N= 2.132983209045D+02 E-N=-9.647775745406D+02 KE= 2.312831801843D+02 Symmetry A KE= 1.169401333535D+02 Symmetry B KE= 1.143430468308D+02 Exact polarizability: 39.780 -12.505 74.529 0.000 0.000 58.018 Approx polarizability: 34.809 -8.217 52.571 0.000 0.000 54.220 Full mass-weighted force constant matrix: Low frequencies --- -5.8004 -2.1071 -1.4331 0.0011 0.0016 0.0024 Low frequencies --- 76.2904 98.3038 108.9321 Diagonal vibrational polarizability: 3.0940311 2.3597636 1.5879584 Diagonal vibrational hyperpolarizability: -0.0000044 -0.0002699 -35.5464114 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 B Frequencies -- 76.2904 98.3038 108.9321 Red. masses -- 2.8369 2.0429 2.4966 Frc consts -- 0.0097 0.0116 0.0175 IR Inten -- 0.0141 0.0037 0.1355 Raman Activ -- 10.9210 6.8269 2.7180 Depolar (P) -- 0.7334 0.7499 0.7500 Depolar (U) -- 0.8462 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.14 -0.05 0.03 -0.11 -0.09 -0.07 0.16 2 1 0.02 0.00 0.17 -0.13 0.13 -0.17 0.11 0.00 0.30 3 1 -0.07 0.09 0.17 0.04 0.02 -0.17 -0.27 -0.17 0.29 4 6 0.03 -0.02 0.14 0.05 -0.03 -0.11 -0.09 -0.07 -0.16 5 1 0.07 -0.09 0.17 -0.04 -0.02 -0.17 -0.27 -0.17 -0.29 6 1 -0.02 0.00 0.17 0.13 -0.13 -0.17 0.11 0.00 -0.30 7 6 0.06 0.01 0.02 0.13 0.02 0.07 -0.03 -0.03 -0.08 8 1 0.15 0.19 0.05 0.37 0.08 0.22 -0.06 -0.10 -0.09 9 6 -0.06 -0.01 0.02 -0.13 -0.02 0.07 -0.03 -0.03 0.08 10 1 -0.15 -0.19 0.05 -0.37 -0.08 0.22 -0.06 -0.10 0.09 11 6 0.03 0.18 -0.15 0.10 0.02 0.05 0.11 0.10 -0.04 12 1 0.11 0.37 -0.19 0.34 0.08 -0.11 0.15 0.17 -0.06 13 1 0.01 0.16 -0.26 0.05 -0.01 0.18 0.18 0.15 -0.12 14 6 -0.03 -0.18 -0.15 -0.10 -0.02 0.05 0.11 0.10 0.04 15 1 -0.11 -0.37 -0.19 -0.34 -0.08 -0.11 0.15 0.17 0.06 16 1 -0.01 -0.16 -0.26 -0.05 0.01 0.18 0.18 0.15 0.12 4 5 6 B A A Frequencies -- 245.4295 376.8884 467.7825 Red. masses -- 1.8929 2.7018 1.9816 Frc consts -- 0.0672 0.2261 0.2555 IR Inten -- 0.3160 0.0645 0.0029 Raman Activ -- 2.9960 9.6017 5.3024 Depolar (P) -- 0.7500 0.4960 0.3644 Depolar (U) -- 0.8571 0.6631 0.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.02 0.07 -0.08 0.06 -0.09 0.03 0.08 2 1 0.10 0.13 0.00 0.09 -0.16 0.08 0.09 0.03 0.21 3 1 0.14 0.06 0.01 0.03 -0.09 0.09 -0.24 0.17 0.19 4 6 0.13 0.04 -0.02 -0.07 0.08 0.06 0.09 -0.03 0.08 5 1 0.14 0.06 -0.01 -0.03 0.09 0.09 0.24 -0.17 0.19 6 1 0.10 0.13 0.00 -0.09 0.16 0.08 -0.09 -0.03 0.21 7 6 -0.06 -0.08 -0.08 -0.02 0.19 -0.01 0.09 -0.01 -0.10 8 1 -0.27 -0.31 -0.19 0.17 0.40 0.09 0.01 -0.12 -0.14 9 6 -0.06 -0.08 0.08 0.02 -0.19 -0.01 -0.09 0.01 -0.10 10 1 -0.27 -0.31 0.19 -0.17 -0.40 0.09 -0.01 0.12 -0.14 11 6 -0.06 0.03 -0.03 0.03 -0.15 -0.06 0.07 -0.08 -0.01 12 1 0.14 0.29 -0.13 0.23 0.01 -0.17 0.08 -0.37 -0.04 13 1 -0.27 -0.12 -0.02 -0.14 -0.27 0.01 0.27 0.08 0.16 14 6 -0.06 0.03 0.03 -0.03 0.15 -0.06 -0.07 0.08 -0.01 15 1 0.14 0.29 0.13 -0.23 -0.01 -0.17 -0.08 0.37 -0.04 16 1 -0.27 -0.12 0.02 0.14 0.27 0.01 -0.27 -0.08 0.16 7 8 9 B A B Frequencies -- 478.4804 688.5375 741.1669 Red. masses -- 1.8387 1.5076 1.4859 Frc consts -- 0.2480 0.4211 0.4809 IR Inten -- 1.4726 7.3755 28.3231 Raman Activ -- 0.2332 15.0116 7.1879 Depolar (P) -- 0.7500 0.5236 0.7500 Depolar (U) -- 0.8571 0.6873 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.04 0.05 0.04 0.00 0.05 0.04 0.01 2 1 0.22 0.07 0.20 0.21 -0.05 0.13 -0.03 0.21 -0.06 3 1 -0.20 0.19 0.19 -0.13 0.04 0.13 0.12 0.10 -0.04 4 6 0.01 0.09 -0.04 -0.05 -0.04 0.00 0.05 0.04 -0.01 5 1 -0.20 0.19 -0.19 0.13 -0.04 0.13 0.12 0.10 0.04 6 1 0.22 0.07 -0.20 -0.21 0.05 0.13 -0.03 0.21 0.06 7 6 -0.08 0.01 0.10 -0.04 -0.11 -0.07 -0.10 -0.07 -0.04 8 1 -0.18 -0.03 0.04 0.19 0.03 0.07 0.14 0.06 0.11 9 6 -0.08 0.01 -0.10 0.04 0.11 -0.07 -0.10 -0.07 0.04 10 1 -0.18 -0.03 -0.04 -0.19 -0.03 0.07 0.14 0.06 -0.11 11 6 0.05 -0.09 0.00 -0.02 0.02 0.03 0.02 -0.01 -0.02 12 1 0.25 -0.24 -0.14 0.25 0.11 -0.13 -0.20 -0.22 0.10 13 1 0.03 -0.09 0.27 -0.34 -0.20 0.30 0.40 0.27 -0.19 14 6 0.05 -0.09 0.00 0.02 -0.02 0.03 0.02 -0.01 0.02 15 1 0.25 -0.24 0.14 -0.25 -0.11 -0.13 -0.20 -0.22 -0.10 16 1 0.03 -0.09 -0.27 0.34 0.20 0.30 0.40 0.27 0.19 10 11 12 A B A Frequencies -- 859.6959 971.5980 1032.3606 Red. masses -- 1.2352 3.2598 2.0692 Frc consts -- 0.5379 1.8131 1.2993 IR Inten -- 0.7597 0.3430 0.4108 Raman Activ -- 0.3416 0.5491 7.5785 Depolar (P) -- 0.0212 0.7500 0.2219 Depolar (U) -- 0.0415 0.8571 0.3632 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.08 -0.14 0.20 0.03 0.14 -0.10 -0.01 2 1 -0.37 -0.16 -0.21 -0.24 0.22 -0.04 0.15 -0.15 0.00 3 1 0.40 0.19 -0.20 -0.05 0.12 -0.04 0.09 -0.25 0.02 4 6 -0.01 -0.02 0.08 -0.14 0.20 -0.03 -0.14 0.10 -0.01 5 1 -0.40 -0.19 -0.20 -0.05 0.12 0.04 -0.09 0.25 0.02 6 1 0.37 0.16 -0.21 -0.24 0.22 0.04 -0.15 0.15 0.00 7 6 -0.01 -0.03 -0.04 0.12 -0.10 -0.05 0.09 -0.03 -0.01 8 1 0.00 0.06 -0.04 0.11 -0.11 -0.06 0.02 0.10 -0.07 9 6 0.01 0.03 -0.04 0.12 -0.10 0.05 -0.09 0.03 -0.01 10 1 0.00 -0.06 -0.04 0.11 -0.11 0.06 -0.02 -0.10 -0.07 11 6 0.00 -0.01 -0.01 0.05 -0.11 -0.04 -0.06 0.06 0.01 12 1 0.07 -0.10 -0.07 -0.05 0.18 0.05 0.06 -0.27 -0.10 13 1 -0.04 -0.02 0.15 -0.11 -0.26 -0.35 0.25 0.32 0.26 14 6 0.00 0.01 -0.01 0.05 -0.11 0.04 0.06 -0.06 0.01 15 1 -0.07 0.10 -0.07 -0.05 0.18 -0.05 -0.06 0.27 -0.10 16 1 0.04 0.02 0.15 -0.11 -0.26 0.35 -0.25 -0.32 0.26 13 14 15 A B B Frequencies -- 1063.6043 1069.3554 1112.4493 Red. masses -- 3.5419 1.2852 1.2389 Frc consts -- 2.3607 0.8659 0.9034 IR Inten -- 4.9972 7.3852 122.2827 Raman Activ -- 26.6056 0.1175 0.5332 Depolar (P) -- 0.4478 0.7500 0.7500 Depolar (U) -- 0.6186 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.27 -0.01 -0.01 0.01 0.10 0.00 0.00 0.00 2 1 0.20 0.40 -0.01 -0.28 0.10 -0.11 -0.02 0.00 -0.01 3 1 0.13 0.22 0.04 0.26 -0.18 -0.10 0.01 -0.02 0.00 4 6 -0.20 -0.27 -0.01 -0.01 0.01 -0.10 0.00 0.00 0.00 5 1 -0.13 -0.22 0.04 0.26 -0.18 0.10 0.01 -0.02 0.00 6 1 -0.20 -0.40 -0.01 -0.28 0.10 0.11 -0.02 0.00 0.01 7 6 0.00 0.05 0.03 0.02 0.01 0.00 0.01 0.00 0.00 8 1 -0.10 0.14 -0.04 0.13 -0.23 0.11 0.18 0.09 0.10 9 6 0.00 -0.05 0.03 0.02 0.01 0.00 0.01 0.00 0.00 10 1 0.10 -0.14 -0.04 0.13 -0.23 -0.11 0.18 0.09 -0.10 11 6 0.00 -0.03 -0.01 -0.02 0.02 -0.04 -0.08 -0.05 0.04 12 1 0.00 -0.09 -0.03 0.12 -0.25 -0.15 0.44 0.28 -0.26 13 1 0.22 0.12 -0.10 -0.04 0.03 0.31 0.24 0.18 -0.12 14 6 0.00 0.03 -0.01 -0.02 0.02 0.04 -0.08 -0.05 -0.04 15 1 0.00 0.09 -0.03 0.12 -0.25 0.15 0.44 0.28 0.26 16 1 -0.22 -0.12 -0.10 -0.04 0.03 -0.31 0.24 0.18 0.12 16 17 18 A A B Frequencies -- 1112.7672 1160.5037 1167.2038 Red. masses -- 1.2408 1.1656 1.2166 Frc consts -- 0.9052 0.9249 0.9765 IR Inten -- 25.9059 1.1195 4.4764 Raman Activ -- 2.4573 6.0068 2.1115 Depolar (P) -- 0.7077 0.7462 0.7500 Depolar (U) -- 0.8289 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 2 1 0.03 0.03 0.01 0.03 -0.16 0.01 -0.01 -0.06 0.00 3 1 0.01 0.00 0.00 0.01 0.14 0.00 0.02 -0.02 -0.01 4 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 5 1 -0.01 0.00 0.00 -0.01 -0.14 0.00 0.02 -0.02 0.01 6 1 -0.03 -0.03 0.01 -0.03 0.16 0.01 -0.01 -0.06 0.00 7 6 0.01 0.01 0.01 -0.03 -0.04 -0.04 0.07 0.04 0.03 8 1 0.16 0.14 0.09 0.43 0.12 0.24 -0.40 -0.33 -0.23 9 6 -0.01 -0.01 0.01 0.03 0.04 -0.04 0.07 0.04 -0.03 10 1 -0.16 -0.14 0.09 -0.43 -0.12 0.24 -0.40 -0.33 0.23 11 6 0.07 0.06 -0.04 -0.02 -0.04 0.03 -0.04 -0.02 0.02 12 1 -0.43 -0.32 0.24 -0.14 0.05 0.12 -0.09 -0.10 0.04 13 1 -0.22 -0.15 0.15 0.24 0.14 -0.27 0.29 0.22 -0.13 14 6 -0.07 -0.06 -0.04 0.02 0.04 0.03 -0.04 -0.02 -0.02 15 1 0.43 0.32 0.24 0.14 -0.05 0.12 -0.09 -0.10 -0.04 16 1 0.22 0.15 0.15 -0.24 -0.14 -0.27 0.29 0.22 0.13 19 20 21 A B A Frequencies -- 1205.1878 1293.8412 1379.9612 Red. masses -- 1.4977 1.8853 1.3469 Frc consts -- 1.2817 1.8595 1.5112 IR Inten -- 0.3531 3.6077 0.4561 Raman Activ -- 8.8936 4.1871 3.9860 Depolar (P) -- 0.3597 0.7500 0.5753 Depolar (U) -- 0.5291 0.8571 0.7304 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.00 0.03 -0.05 0.13 0.03 -0.01 0.06 2 1 0.08 -0.30 0.00 -0.22 0.08 -0.08 -0.08 0.39 -0.03 3 1 0.06 0.22 0.02 0.31 -0.01 -0.08 0.14 -0.48 -0.01 4 6 -0.09 0.02 0.00 0.03 -0.05 -0.13 -0.03 0.01 0.06 5 1 -0.06 -0.22 0.02 0.31 -0.01 0.08 -0.14 0.48 -0.01 6 1 -0.08 0.30 0.00 -0.22 0.08 0.08 0.08 -0.39 -0.03 7 6 0.10 0.01 -0.01 -0.06 0.07 0.08 0.04 -0.06 -0.05 8 1 -0.06 -0.42 -0.06 -0.20 0.25 -0.04 0.10 -0.07 -0.01 9 6 -0.10 -0.01 -0.01 -0.06 0.07 -0.08 -0.04 0.06 -0.05 10 1 0.06 0.42 -0.06 -0.20 0.25 0.04 -0.10 0.07 -0.01 11 6 0.06 -0.01 0.02 0.05 -0.06 0.02 0.03 -0.05 0.01 12 1 -0.08 0.23 0.12 -0.06 0.25 0.11 -0.03 0.10 0.05 13 1 -0.13 -0.16 -0.16 -0.07 -0.16 -0.28 -0.04 -0.11 -0.19 14 6 -0.06 0.01 0.02 0.05 -0.06 -0.02 -0.03 0.05 0.01 15 1 0.08 -0.23 0.12 -0.06 0.25 -0.11 0.03 -0.10 0.05 16 1 0.13 0.16 -0.16 -0.07 -0.16 0.28 0.04 0.11 -0.19 22 23 24 B B A Frequencies -- 1429.4556 1443.6451 1465.7164 Red. masses -- 1.2779 1.1025 1.2703 Frc consts -- 1.5385 1.3538 1.6079 IR Inten -- 0.1601 0.0112 0.2592 Raman Activ -- 4.3034 48.8952 23.1436 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.01 2 1 0.02 0.52 0.01 -0.08 -0.35 -0.01 0.01 -0.03 0.00 3 1 -0.01 0.41 -0.02 0.08 0.53 -0.02 -0.02 0.05 -0.01 4 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.04 0.01 0.00 -0.01 5 1 -0.01 0.41 0.02 0.08 0.53 0.02 0.02 -0.05 -0.01 6 1 0.02 0.52 -0.01 -0.08 -0.35 0.01 -0.01 0.03 0.00 7 6 0.05 0.00 -0.01 0.00 -0.02 0.01 0.04 -0.01 -0.05 8 1 -0.07 0.12 -0.10 0.10 -0.18 0.10 -0.19 0.51 -0.29 9 6 0.05 0.00 0.01 0.00 -0.02 -0.01 -0.04 0.01 -0.05 10 1 -0.07 0.12 0.10 0.10 -0.18 -0.10 0.19 -0.51 -0.29 11 6 -0.02 0.01 -0.02 0.01 0.02 0.03 0.04 0.01 0.08 12 1 0.04 -0.05 -0.06 -0.03 0.11 0.07 -0.08 0.26 0.18 13 1 -0.01 0.02 0.08 0.02 0.04 0.08 0.01 0.00 0.01 14 6 -0.02 0.01 0.02 0.01 0.02 -0.03 -0.04 -0.01 0.08 15 1 0.04 -0.05 0.06 -0.03 0.11 -0.07 0.08 -0.26 0.18 16 1 -0.01 0.02 -0.08 0.02 0.04 -0.08 -0.01 0.00 0.01 25 26 27 B A A Frequencies -- 1473.9189 1497.8480 1613.7031 Red. masses -- 1.2562 1.3146 1.1779 Frc consts -- 1.6079 1.7377 1.8072 IR Inten -- 0.7562 2.2533 2.8293 Raman Activ -- 3.0418 11.7634 25.8980 Depolar (P) -- 0.7500 0.5593 0.3634 Depolar (U) -- 0.8571 0.7174 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.02 0.11 0.00 0.01 0.02 0.01 2 1 -0.04 -0.32 0.00 -0.07 -0.50 -0.02 -0.13 0.05 -0.09 3 1 0.07 0.09 -0.01 -0.08 -0.46 0.04 -0.09 -0.08 0.08 4 6 0.01 0.02 -0.03 0.02 -0.11 0.00 -0.01 -0.02 0.01 5 1 0.07 0.09 0.01 0.08 0.46 0.04 0.09 0.08 0.08 6 1 -0.04 -0.32 0.00 0.07 0.50 -0.02 0.13 -0.05 -0.09 7 6 0.03 -0.02 -0.06 0.01 0.00 0.01 -0.02 0.06 -0.05 8 1 -0.15 0.46 -0.25 -0.01 0.03 -0.01 0.09 -0.17 0.06 9 6 0.03 -0.02 0.06 -0.01 0.00 0.01 0.02 -0.06 -0.05 10 1 -0.15 0.46 0.25 0.01 -0.03 -0.01 -0.09 0.17 0.06 11 6 -0.03 0.00 -0.06 0.01 0.00 0.00 -0.01 -0.01 -0.02 12 1 0.06 -0.23 -0.15 -0.01 -0.05 0.00 -0.17 0.36 0.14 13 1 0.00 0.02 0.01 0.00 -0.01 -0.06 0.14 0.15 0.43 14 6 -0.03 0.00 0.06 -0.01 0.00 0.00 0.01 0.01 -0.02 15 1 0.06 -0.23 0.15 0.01 0.05 0.00 0.17 -0.36 0.14 16 1 0.00 0.02 -0.01 0.00 0.01 -0.06 -0.14 -0.15 0.43 28 29 30 B A B Frequencies -- 1616.4600 1646.5564 1655.9401 Red. masses -- 1.1780 1.0883 1.0989 Frc consts -- 1.8135 1.7385 1.7755 IR Inten -- 0.0536 2.9658 11.4232 Raman Activ -- 12.7378 21.5377 0.8771 Depolar (P) -- 0.7500 0.7446 0.7500 Depolar (U) -- 0.8571 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.05 -0.02 0.00 -0.06 0.01 0.00 2 1 0.09 -0.04 0.06 -0.37 0.03 -0.30 0.38 -0.01 0.31 3 1 0.06 0.11 -0.05 -0.39 0.07 0.29 0.39 -0.05 -0.30 4 6 -0.01 -0.02 0.01 -0.05 0.02 0.00 -0.06 0.01 0.00 5 1 0.06 0.11 0.05 0.39 -0.07 0.29 0.39 -0.05 0.30 6 1 0.09 -0.04 -0.06 0.37 -0.03 -0.30 0.38 -0.01 -0.31 7 6 -0.02 0.07 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.01 8 1 0.09 -0.17 0.06 -0.01 0.05 -0.01 0.00 0.02 0.00 9 6 -0.02 0.07 0.04 0.00 0.02 0.01 0.00 -0.01 -0.01 10 1 0.09 -0.17 -0.06 0.01 -0.05 -0.01 0.00 0.02 0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.18 -0.36 -0.14 0.04 -0.09 -0.03 -0.03 0.07 0.02 13 1 -0.14 -0.16 -0.44 -0.03 -0.04 -0.11 0.02 0.02 0.08 14 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.18 -0.36 0.14 -0.04 0.09 -0.03 -0.03 0.07 -0.02 16 1 -0.14 -0.16 0.44 0.03 0.04 -0.11 0.02 0.02 -0.08 31 32 33 A B A Frequencies -- 1856.0792 1858.2436 3191.8313 Red. masses -- 3.9992 4.0680 1.0608 Frc consts -- 8.1174 8.2763 6.3673 IR Inten -- 6.4067 10.1668 9.1918 Raman Activ -- 46.1321 7.1628 129.9906 Depolar (P) -- 0.1044 0.7500 0.1050 Depolar (U) -- 0.1891 0.8571 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 -0.03 -0.02 0.04 0.00 -0.02 2 1 0.04 -0.11 0.01 0.04 -0.08 0.01 -0.37 0.01 0.51 3 1 -0.04 0.09 0.02 -0.04 0.12 0.02 -0.17 0.00 -0.27 4 6 0.00 0.02 -0.02 0.01 -0.03 0.02 -0.04 0.00 -0.02 5 1 0.04 -0.09 0.02 -0.04 0.12 -0.02 0.17 0.00 -0.27 6 1 -0.04 0.11 0.01 0.04 -0.08 -0.01 0.37 -0.01 0.51 7 6 0.04 -0.20 0.18 -0.04 0.20 -0.18 0.00 0.00 0.00 8 1 -0.17 0.23 0.02 0.17 -0.23 -0.02 0.02 0.00 -0.02 9 6 -0.04 0.20 0.18 -0.04 0.20 0.18 0.00 0.00 0.00 10 1 0.17 -0.23 0.02 0.17 -0.23 0.02 -0.02 0.00 -0.02 11 6 0.02 -0.17 -0.18 0.02 -0.17 -0.18 0.00 0.00 0.00 12 1 -0.22 0.30 -0.02 -0.22 0.30 -0.02 0.00 0.00 0.01 13 1 0.20 -0.05 0.27 0.19 -0.05 0.27 0.00 0.00 0.00 14 6 -0.02 0.17 -0.18 0.02 -0.17 0.18 0.00 0.00 0.00 15 1 0.22 -0.30 -0.02 -0.22 0.30 0.02 0.00 0.00 0.01 16 1 -0.20 0.05 0.27 0.19 -0.05 -0.27 0.00 0.00 0.00 34 35 36 B B A Frequencies -- 3194.1294 3238.2966 3258.4213 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4224 6.7470 6.8833 IR Inten -- 40.6543 6.9732 17.1550 Raman Activ -- 51.7374 74.4593 9.8860 Depolar (P) -- 0.7500 0.7500 0.2206 Depolar (U) -- 0.8571 0.8571 0.3614 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.02 0.00 -0.06 -0.01 0.00 -0.06 2 1 -0.40 0.01 0.55 -0.11 0.01 0.13 -0.19 0.00 0.23 3 1 -0.09 0.00 -0.16 0.39 0.00 0.56 0.36 0.01 0.51 4 6 0.04 0.00 0.03 -0.02 0.00 0.06 0.01 0.00 -0.06 5 1 -0.09 0.00 0.16 0.39 0.00 -0.56 -0.36 -0.01 0.51 6 1 -0.40 0.01 -0.55 -0.11 0.01 -0.13 0.19 0.00 0.23 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 8 1 0.00 0.00 0.01 -0.05 0.01 0.07 0.08 -0.01 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 10 1 0.00 0.00 -0.01 -0.05 0.01 -0.07 -0.08 0.01 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.02 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 37 38 39 B A B Frequencies -- 3302.5708 3303.5034 3315.6137 Red. masses -- 1.0719 1.0716 1.0817 Frc consts -- 6.8884 6.8903 7.0060 IR Inten -- 7.1821 37.8184 11.6834 Raman Activ -- 13.1471 38.5757 50.3019 Depolar (P) -- 0.7500 0.6698 0.7500 Depolar (U) -- 0.8571 0.8022 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 -0.02 -0.05 0.00 0.06 0.01 0.00 -0.01 3 1 -0.04 0.00 -0.06 0.07 0.00 0.09 -0.01 0.00 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.04 0.00 0.06 -0.07 0.00 0.09 -0.01 0.00 0.02 6 1 0.01 0.00 0.02 0.05 0.00 0.06 0.01 0.00 0.01 7 6 0.03 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.00 -0.03 8 1 -0.31 0.06 0.46 -0.29 0.06 0.44 -0.22 0.04 0.33 9 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.03 10 1 -0.31 0.06 -0.46 0.29 -0.06 0.44 -0.22 0.04 -0.33 11 6 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.01 -0.02 -0.04 12 1 -0.15 0.03 -0.22 0.15 -0.03 0.23 0.27 -0.04 0.41 13 1 0.20 -0.27 0.03 -0.21 0.27 -0.03 -0.18 0.24 -0.03 14 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.02 0.04 15 1 -0.15 0.03 0.22 -0.15 0.03 0.23 0.27 -0.04 -0.41 16 1 0.20 -0.27 -0.03 0.21 -0.27 -0.03 -0.18 0.24 0.03 40 41 42 A B A Frequencies -- 3316.1067 3385.6909 3385.8834 Red. masses -- 1.0829 1.1140 1.1140 Frc consts -- 7.0159 7.5237 7.5243 IR Inten -- 0.4290 34.3284 10.6963 Raman Activ -- 207.2282 8.9031 139.9886 Depolar (P) -- 0.0639 0.7500 0.5723 Depolar (U) -- 0.1201 0.8571 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 0.02 6 1 0.03 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 -0.23 0.05 0.34 -0.06 0.01 0.10 -0.06 0.01 0.10 9 6 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 10 1 0.23 -0.05 0.34 -0.06 0.01 -0.10 0.06 -0.01 0.10 11 6 0.01 0.02 0.04 0.05 -0.04 0.03 -0.05 0.04 -0.03 12 1 -0.26 0.04 -0.40 -0.23 0.03 -0.36 0.23 -0.03 0.36 13 1 0.18 -0.23 0.02 -0.32 0.44 -0.03 0.32 -0.44 0.03 14 6 -0.01 -0.02 0.04 0.05 -0.04 -0.03 0.05 -0.04 -0.03 15 1 0.26 -0.04 -0.40 -0.23 0.03 0.36 -0.23 0.03 0.36 16 1 -0.18 0.23 0.02 -0.32 0.44 0.03 -0.32 0.44 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 145.324751269.176371310.16292 X -0.17390 0.00000 0.98476 Y 0.98476 0.00000 0.17390 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.59600 0.06824 0.06611 Rotational constants (GHZ): 12.41868 1.42198 1.37749 Zero-point vibrational energy 401705.7 (Joules/Mol) 96.00997 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.76 141.44 156.73 353.12 542.26 (Kelvin) 673.03 688.43 990.65 1066.37 1236.91 1397.91 1485.33 1530.29 1538.56 1600.56 1601.02 1669.70 1679.34 1733.99 1861.55 1985.45 2056.67 2077.08 2108.84 2120.64 2155.07 2321.76 2325.72 2369.02 2382.53 2670.48 2673.59 4592.33 4595.63 4659.18 4688.14 4751.66 4753.00 4770.42 4771.13 4871.25 4871.53 Zero-point correction= 0.153002 (Hartree/Particle) Thermal correction to Energy= 0.159958 Thermal correction to Enthalpy= 0.160902 Thermal correction to Gibbs Free Energy= 0.122300 Sum of electronic and zero-point Energies= -231.539601 Sum of electronic and thermal Energies= -231.532644 Sum of electronic and thermal Enthalpies= -231.531700 Sum of electronic and thermal Free Energies= -231.570302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.383 81.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.605 Vibrational 98.598 17.421 16.511 Vibration 1 0.599 1.965 3.984 Vibration 2 0.604 1.950 3.488 Vibration 3 0.606 1.942 3.288 Vibration 4 0.660 1.770 1.763 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.322 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.557147D-56 -56.254030 -129.529691 Total V=0 0.132339D+15 14.121689 32.516390 Vib (Bot) 0.216652D-68 -68.664237 -158.105249 Vib (Bot) 1 0.270098D+01 0.431522 0.993616 Vib (Bot) 2 0.208837D+01 0.319807 0.736383 Vib (Bot) 3 0.188060D+01 0.274297 0.631592 Vib (Bot) 4 0.796934D+00 -0.098578 -0.226983 Vib (Bot) 5 0.480773D+00 -0.318060 -0.732359 Vib (Bot) 6 0.361255D+00 -0.442186 -1.018170 Vib (Bot) 7 0.349992D+00 -0.455942 -1.049844 Vib (V=0) 0.514614D+02 1.711482 3.940832 Vib (V=0) 1 0.324687D+01 0.511465 1.177693 Vib (V=0) 2 0.264739D+01 0.422818 0.973574 Vib (V=0) 3 0.244594D+01 0.388445 0.894428 Vib (V=0) 4 0.144080D+01 0.158604 0.365198 Vib (V=0) 5 0.119364D+01 0.076875 0.177011 Vib (V=0) 6 0.111685D+01 0.047995 0.110513 Vib (V=0) 7 0.111032D+01 0.045449 0.104651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.879852D+05 4.944410 11.384924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027937 0.000058193 -0.000014480 2 1 0.000004794 -0.000001531 0.000000257 3 1 -0.000006831 0.000005599 -0.000006485 4 6 -0.000027937 -0.000058193 -0.000014480 5 1 0.000006831 -0.000005599 -0.000006485 6 1 -0.000004794 0.000001531 0.000000257 7 6 -0.000014238 0.000041848 -0.000007204 8 1 -0.000001865 0.000006809 -0.000001996 9 6 0.000014238 -0.000041848 -0.000007204 10 1 0.000001865 -0.000006809 -0.000001996 11 6 0.000005085 0.000042605 0.000019893 12 1 -0.000005132 -0.000002374 0.000005057 13 1 -0.000003504 -0.000001786 0.000004959 14 6 -0.000005085 -0.000042605 0.000019893 15 1 0.000005132 0.000002374 0.000005057 16 1 0.000003504 0.000001786 0.000004959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058193 RMS 0.000019274 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) 0.000058( 17) -0.000014( 33) 2 H 0.000005( 2) -0.000002( 18) 0.000000( 34) 3 H -0.000007( 3) 0.000006( 19) -0.000006( 35) 4 C -0.000028( 4) -0.000058( 20) -0.000014( 36) 5 H 0.000007( 5) -0.000006( 21) -0.000006( 37) 6 H -0.000005( 6) 0.000002( 22) 0.000000( 38) 7 C -0.000014( 7) 0.000042( 23) -0.000007( 39) 8 H -0.000002( 8) 0.000007( 24) -0.000002( 40) 9 C 0.000014( 9) -0.000042( 25) -0.000007( 41) 10 H 0.000002( 10) -0.000007( 26) -0.000002( 42) 11 C 0.000005( 11) 0.000043( 27) 0.000020( 43) 12 H -0.000005( 12) -0.000002( 28) 0.000005( 44) 13 H -0.000004( 13) -0.000002( 29) 0.000005( 45) 14 C -0.000005( 14) -0.000043( 30) 0.000020( 46) 15 H 0.000005( 15) 0.000002( 31) 0.000005( 47) 16 H 0.000004( 16) 0.000002( 32) 0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000058193 RMS 0.000019274 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. Eigenvalues --- 0.00059 0.00079 0.00115 0.00454 0.01387 Eigenvalues --- 0.01610 0.01668 0.03395 0.03535 0.04278 Eigenvalues --- 0.05704 0.05937 0.07271 0.07545 0.08203 Eigenvalues --- 0.08702 0.09926 0.10528 0.11983 0.13151 Eigenvalues --- 0.16524 0.16993 0.17483 0.20864 0.21217 Eigenvalues --- 0.24917 0.26310 0.29646 0.35197 0.47984 Eigenvalues --- 0.56122 0.62361 0.65685 0.75321 0.83868 Eigenvalues --- 0.85533 0.93171 0.93715 1.06722 1.07289 Eigenvalues --- 1.70299 1.70355 Angle between quadratic step and forces= 83.53 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000007 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.81484 0.00003 0.00000 0.00009 0.00010 0.81493 Y1 1.21955 0.00006 0.00000 0.00010 0.00010 1.21965 Z1 -0.58293 -0.00001 0.00000 -0.00063 -0.00064 -0.58357 X2 2.05009 0.00000 0.00000 -0.00015 -0.00015 2.04995 Y2 1.18903 0.00000 0.00000 0.00024 0.00023 1.18926 Z2 -2.22359 0.00000 0.00000 -0.00081 -0.00082 -2.22440 X3 1.99939 -0.00001 0.00000 0.00028 0.00029 1.99968 Y3 1.22989 0.00001 0.00000 -0.00017 -0.00017 1.22972 Z3 1.08742 -0.00001 0.00000 -0.00079 -0.00080 1.08662 X4 -0.81484 -0.00003 0.00000 -0.00009 -0.00010 -0.81493 Y4 -1.21955 -0.00006 0.00000 -0.00010 -0.00010 -1.21965 Z4 -0.58293 -0.00001 0.00000 -0.00063 -0.00064 -0.58357 X5 -1.99939 0.00001 0.00000 -0.00028 -0.00029 -1.99968 Y5 -1.22989 -0.00001 0.00000 0.00017 0.00017 -1.22972 Z5 1.08742 -0.00001 0.00000 -0.00079 -0.00080 1.08662 X6 -2.05009 0.00000 0.00000 0.00015 0.00015 -2.04995 Y6 -1.18903 0.00000 0.00000 -0.00024 -0.00023 -1.18926 Z6 -2.22359 0.00000 0.00000 -0.00081 -0.00082 -2.22440 X7 0.81484 -0.00001 0.00000 -0.00005 -0.00007 0.81477 Y7 -3.55819 0.00004 0.00000 -0.00001 -0.00001 -3.55820 Z7 -0.65532 -0.00001 0.00000 0.00010 0.00009 -0.65523 X8 1.94323 0.00000 0.00000 0.00012 0.00011 1.94334 Y8 -3.78978 0.00001 0.00000 -0.00026 -0.00027 -3.79005 Z8 -2.33328 0.00000 0.00000 0.00025 0.00025 -2.33303 X9 -0.81484 0.00001 0.00000 0.00005 0.00007 -0.81477 Y9 3.55819 -0.00004 0.00000 0.00001 0.00001 3.55820 Z9 -0.65532 -0.00001 0.00000 0.00010 0.00009 -0.65523 X10 -1.94323 0.00000 0.00000 -0.00012 -0.00011 -1.94334 Y10 3.78978 -0.00001 0.00000 0.00026 0.00027 3.79005 Z10 -2.33328 0.00000 0.00000 0.00025 0.00025 -2.33303 X11 -0.95507 0.00001 0.00000 0.00010 0.00013 -0.95494 Y11 5.24546 0.00004 0.00000 -0.00031 -0.00031 5.24515 Z11 1.16643 0.00002 0.00000 0.00049 0.00048 1.16691 X12 0.14078 -0.00001 0.00000 0.00013 0.00015 0.14093 Y12 5.07725 0.00000 0.00000 -0.00067 -0.00067 5.07658 Z12 2.86774 0.00001 0.00000 0.00044 0.00044 2.86818 X13 -2.16565 0.00000 0.00000 -0.00014 -0.00011 -2.16575 Y13 6.86751 0.00000 0.00000 -0.00045 -0.00044 6.86706 Z13 1.03269 0.00000 0.00000 0.00100 0.00099 1.03368 X14 0.95507 -0.00001 0.00000 -0.00010 -0.00013 0.95494 Y14 -5.24546 -0.00004 0.00000 0.00031 0.00031 -5.24515 Z14 1.16643 0.00002 0.00000 0.00049 0.00048 1.16691 X15 -0.14078 0.00001 0.00000 -0.00013 -0.00015 -0.14093 Y15 -5.07725 0.00000 0.00000 0.00067 0.00067 -5.07658 Z15 2.86774 0.00001 0.00000 0.00044 0.00044 2.86818 X16 2.16565 0.00000 0.00000 0.00014 0.00011 2.16575 Y16 -6.86751 0.00000 0.00000 0.00045 0.00044 -6.86706 Z16 1.03269 0.00000 0.00000 0.00100 0.00099 1.03368 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-2.203029D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|25-Nov-2015|0||# FREQ RHF/3-2 1G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.43119282,0.645359,- 0.3084738309|H,1.08486334,0.62920804,-1.1766717409|H,1.05803292,0.6508 3176,0.5754375291|C,-0.43119282,-0.645359,-0.3084738309|H,-1.05803292, -0.65083176,0.5754375291|H,-1.08486334,-0.62920804,-1.1766717409|C,0.4 3119282,-1.8829126,-0.3467826009|H,1.02831302,-2.00546574,-1.234717080 9|C,-0.43119282,1.8829126,-0.3467826009|H,-1.02831302,2.00546574,-1.23 47170809|C,-0.50539945,2.77577761,0.6172455291|H,0.07449712,2.6867644, 1.5175417191|H,-1.14601013,3.6341272,0.5464749891|C,0.50539945,-2.7757 7761,0.6172455291|H,-0.07449712,-2.6867644,1.5175417191|H,1.14601013,- 3.6341272,0.5464749891||Version=IA32W-G03RevC.01|State=1-A|HF=-231.692 6024|RMSD=5.980e-009|RMSF=1.927e-005|Dipole=0.,0.,-0.079563|DipoleDeri v=0.103902,0.0634574,-0.1257894,0.0263394,0.0202262,0.0008399,-0.04489 09,-0.0222032,0.1143108,-0.0274982,0.0280329,0.1025539,0.0165523,0.018 0195,-0.0444966,0.1238652,0.0079195,-0.0618832,-0.0174467,0.0098207,-0 .0608989,-0.0058133,0.0194193,-0.0199264,-0.114215,-0.0005873,-0.05505 93,0.103902,0.0634574,0.1257894,0.0263394,0.0202261,-0.00084,0.0448909 ,0.0222032,0.1143108,-0.0174467,0.0098207,0.0608989,-0.0058133,0.01941 93,0.0199265,0.114215,0.0005873,-0.0550593,-0.0274982,0.028033,-0.1025 539,0.0165523,0.0180196,0.0444967,-0.1238652,-0.0079194,-0.0618832,-0. 054906,-0.2732765,-0.1114125,-0.1223454,0.0618025,-0.1183137,-0.125258 4,-0.0310994,0.0782725,0.0358073,0.0853699,0.1050754,0.0502787,0.04611 2,0.0234716,0.1047229,0.0088035,-0.051717,-0.054906,-0.2732765,0.11141 25,-0.1223455,0.0618027,0.1183137,0.1252584,0.0310995,0.0782725,0.0358 073,0.0853698,-0.1050754,0.0502787,0.046112,-0.0234716,-0.1047229,-0.0 088036,-0.051717,-0.1625682,-0.1049704,0.1588832,-0.1562598,-0.2030931 ,0.0160151,0.1641548,0.0197232,-0.0683965,0.0608796,0.0418651,-0.11586 28,0.0671504,0.0796529,0.011274,-0.0972062,-0.0217493,-0.0304286,0.061 8303,0.1497008,-0.0385785,0.1240978,-0.0421395,-0.0309114,-0.0474064,- 0.0353811,0.0749013,-0.1625682,-0.1049703,-0.1588831,-0.1562598,-0.203 0932,-0.0160151,-0.1641547,-0.0197232,-0.0683965,0.0608796,0.0418652,0 .1158628,0.0671504,0.0796529,-0.011274,0.0972062,0.0217492,-0.0304285, 0.0618303,0.1497007,0.0385785,0.1240978,-0.0421394,0.0309114,0.0474064 ,0.0353811,0.0749013|Polar=39.7803338,-12.5047515,74.5286253,0.0000002 ,-0.0000003,58.0184262|PolarDeriv=-2.3865021,1.1609783,9.8413685,0.911 1979,-0.9477367,-4.3943114,-0.0488627,2.9547225,11.3369638,-0.3148479, 1.2751577,0.0420763,0.1347628,-0.5298535,0.3676252,-5.8186832,0.813590 5,0.5892529,4.4687032,-0.2583991,-0.6571454,-3.0482989,0.1855688,2.096 7598,-0.0362474,1.1427322,-1.2972226,-0.0231249,-2.4265418,0.1173952,- 1.671424,0.3001601,-1.6364204,3.5627979,-0.3049648,-5.1373217,3.863247 3,0.1231592,-0.662522,1.8157998,0.1328652,1.0083036,-0.0267774,0.66673 79,-0.2968536,-0.0239447,1.5226691,-0.0289541,1.4755657,-0.110925,1.11 91567,2.5884281,0.10009,3.0844248,2.3865021,-1.1609796,-9.841363,0.911 1965,-0.9477353,4.394313,0.0488626,-2.9547228,-11.3369658,-0.3148475,1 .2751539,-0.042077,0.1347627,-0.5298531,0.3676248,5.8186824,-0.8135901 ,0.5892504,-3.8632473,-0.123159,0.6625218,1.8158002,0.1328652,-1.00830 45,0.0267775,-0.6667382,0.2968549,-0.0239451,1.5226695,0.0289546,1.475 5656,-0.1109242,1.1191565,-2.5884276,-0.10009,3.0844239,-4.4687032,0.2 583994,0.6571452,-3.0482989,0.1855698,-2.0967607,0.0362473,-1.1427315, 1.2972219,-0.023125,-2.4265405,-0.117395,-1.671424,0.3001595,-1.636420 6,-3.5627982,0.3049648,-5.1373219,-1.3049082,3.1729731,4.273288,-1.840 1511,0.5187311,-5.3505858,-0.8844948,1.6741773,9.9949443,-1.3166305,-5 .4845328,0.9830643,0.5553237,2.2590367,-4.3846879,-4.6883009,4.7194009 ,-2.8653035,2.9440316,-0.8409318,-0.9162522,-2.3181176,0.3875781,2.490 5338,0.1248301,0.2969108,-0.1789547,0.7107252,-1.8438858,-0.5100917,-1 .2629728,0.3422477,-1.4910835,2.7978043,-0.8026217,-5.5982642,1.304908 6,-3.1729745,-4.2732894,-1.8401512,0.5187328,5.3505874,0.8844948,-1.67 41771,-9.9949482,-1.3166309,-5.4845329,-0.9830646,0.5553235,2.2590382, -4.3846778,4.6883011,-4.7193973,-2.8653032,-2.9440316,0.840932,0.91625 4,-2.318118,0.3875794,-2.490535,-0.1248299,-0.2969112,0.1789551,0.7107 253,-1.8438863,0.5100921,-1.2629727,0.3422466,-1.4910844,-2.7978039,0. 8026194,-5.5982645,-0.8544159,2.6091628,6.6405664,2.3982794,-0.5235485 ,-4.9054629,-1.6058014,2.9871611,8.5026808,1.7180319,4.6719985,1.26954 69,0.0693949,-3.0929596,4.7551378,-4.0170507,5.191537,3.4907244,2.3633 404,0.382156,-0.6877627,2.0161496,0.5799871,2.2220564,0.3691832,-0.013 4204,0.9641411,-0.3631332,1.7287913,-0.1073822,0.7037658,0.3906578,1.2 419246,2.1925209,1.1409898,5.8266146,-3.3245518,3.1763812,-4.13906,0.0 651414,-0.3334491,0.5376338,1.4354831,-3.7187624,7.7169647,-0.3870757, 0.5563447,0.7307645,-0.0044146,0.4416356,0.0283403,-0.398861,1.9533127 ,0.6098749,0.8544156,-2.6091608,-6.6405674,2.3982794,-0.5235476,4.9054 64,1.605801,-2.9871602,-8.5026777,1.7180323,4.6719991,-1.2695465,0.069 3948,-3.0929602,4.7551477,4.0170508,-5.1915377,3.4907261,-2.3633404,-0 .3821559,0.6877598,2.0161496,0.5799875,-2.2220578,-0.369183,0.0134199, -0.964141,-0.3631334,1.7287915,0.1073819,0.703766,0.3906575,1.2419245, -2.1925212,-1.1409896,5.8266147,3.3245518,-3.1763814,4.1390585,0.06514 13,-0.3334486,-0.5376336,-1.435483,3.718762,-7.7169631,-0.3870756,0.55 63449,-0.7307647,-0.0044146,0.441636,0.0283405,0.3988612,-1.9533137,0. 609875|HyperPolar=0.0000017,0.0000099,-0.000005,-0.000008,-13.1169596, 7.1199806,7.1578776,0.0000064,0.0000165,-12.7378148|PG=C02 [X(C6H10)]| NImag=0||0.57567060,-0.03075044,0.46520699,0.01878238,0.00906925,0.677 69039,-0.15477917,0.00398890,0.12826586,0.16836092,0.00535172,-0.05414 936,-0.00341245,-0.00388978,0.06804711,0.12810343,-0.00191629,-0.23736 076,-0.14518706,0.00408168,0.25577664,-0.14990430,0.00093950,-0.129619 50,0.01516119,0.00041510,0.01938413,0.16284646,-0.00017675,-0.05665367 ,-0.00298296,-0.00027616,-0.00058850,-0.00052314,-0.00026324,0.0685203 8,-0.13196049,-0.00131980,-0.25159461,-0.01812504,-0.00024673,-0.02555 757,0.14590537,0.00211332,0.27089192,-0.11862254,-0.03534958,-0.001156 17,-0.01509942,-0.02252625,-0.00053084,-0.01324634,-0.02018389,0.00114 059,0.57567060,-0.03534958,-0.12699344,0.00040572,-0.00216571,-0.00324 539,-0.00031332,-0.00196011,-0.00429465,0.00066036,-0.03075044,0.46520 699,0.00115617,-0.00040572,-0.09041763,0.01890636,0.02857333,0.0004419 3,-0.01850898,-0.02798799,0.00126612,-0.01878238,-0.00906925,0.6776903 9,-0.01324634,-0.00196011,0.01850898,-0.00169471,-0.00369785,-0.000382 70,-0.00010965,0.00087559,-0.00018143,-0.14990430,0.00093950,0.1296195 0,0.16284646,-0.02018389,-0.00429465,0.02798799,-0.00367652,-0.0052682 7,-0.00033013,0.00087559,0.00152407,-0.00046125,-0.00017675,-0.0566536 7,0.00298296,-0.00026324,0.06852038,-0.00114059,-0.00066036,0.00126612 ,-0.00060495,-0.00061723,0.00144724,0.00018143,0.00046125,0.00100499,0 .13196049,0.00131980,-0.25159461,-0.14590537,-0.00211332,0.27089192,-0 .01509942,-0.00216571,-0.01890636,0.00007493,0.00087025,0.00019596,-0. 00169471,-0.00367652,0.00060495,-0.15477917,0.00398890,-0.12826586,0.0 1516119,-0.00027616,0.01812504,0.16836092,-0.02252625,-0.00324539,-0.0 2857333,0.00087025,0.00143991,0.00048484,-0.00369785,-0.00526827,0.000 61723,0.00535172,-0.05414936,0.00341245,0.00041510,-0.00058850,0.00024 673,-0.00388978,0.06804711,0.00053084,0.00031332,0.00044193,-0.0001959 6,-0.00048484,0.00097663,0.00038270,0.00033013,0.00144724,-0.12810343, 0.00191629,-0.23736076,-0.01938413,0.00052314,-0.02555757,0.14518706,- 0.00408168,0.25577664,0.01754923,-0.01700274,-0.00094982,0.00063289,-0 .00032756,0.00007716,0.00058162,-0.00038003,0.00029638,-0.13918512,0.0 5537310,0.01342316,-0.01424587,0.02152091,-0.00052422,-0.01248720,0.02 213164,0.00248164,0.39178933,0.01919785,-0.03846078,0.00136415,0.00157 464,0.00200129,-0.00023347,0.00153514,0.00238017,0.00000101,0.05825841 ,-0.16338560,-0.00632888,0.00039391,-0.00283936,0.00032413,0.00179713, -0.00390480,0.00201997,-0.15155900,0.64522548,-0.00124820,0.00315906,- 0.00058637,-0.00025602,0.00138581,-0.00013122,0.00043903,-0.00140165,0 .00008182,0.00789694,0.00084280,-0.10634771,0.02023425,-0.02971255,-0. 00137973,-0.01970461,0.03134376,0.00252807,-0.15338022,-0.27121986,0.7 9114361,-0.00002525,-0.00012282,-0.00008897,0.00059901,0.00040950,-0.0 0027484,-0.00004336,-0.00008892,-0.00008322,-0.00819682,0.00232488,0.0 1882828,-0.00101707,0.00371567,-0.00008330,0.00027968,-0.00085851,-0.0 0050962,-0.14987760,0.02369678,0.13970989,0.14623823,0.00037967,0.0020 3041,-0.00074384,-0.00066437,-0.00058233,0.00059439,-0.00012483,-0.000 14418,-0.00006768,0.01794898,-0.00159792,-0.02411907,0.00333982,-0.004 08770,0.00053883,-0.00014829,0.00081559,0.00067872,0.02617377,-0.06946 011,-0.02775024,-0.03429519,0.06558224,-0.00002799,-0.00014042,-0.0001 0677,-0.00023655,-0.00049560,0.00029382,0.00002344,-0.00009700,-0.0001 2491,0.00002768,0.00316904,0.00203341,-0.00012071,0.00067329,0.0013923 2,0.00074544,-0.00082031,0.00061235,0.13584243,-0.02255348,-0.26368501 ,-0.15564714,0.02010433,0.27967692,-0.13918512,0.05537310,-0.01342316, -0.01248720,0.02213164,-0.00248164,-0.01424587,0.02152091,0.00052422,0 .01754923,-0.01700274,0.00094982,0.00058162,-0.00038003,-0.00029638,0. 00063289,-0.00032756,-0.00007716,-0.00477725,-0.00400130,0.00051574,0. 00033147,-0.00013616,-0.00031538,0.39178933,0.05825841,-0.16338560,0.0 0632888,0.00179713,-0.00390480,-0.00201997,0.00039391,-0.00283936,-0.0 0032413,0.01919785,-0.03846078,-0.00136415,0.00153514,0.00238017,-0.00 000101,0.00157464,0.00200129,0.00023347,-0.00400130,-0.00426662,0.0007 0200,0.00018030,-0.00001505,-0.00023902,-0.15155900,0.64522548,-0.0078 9694,-0.00084280,-0.10634771,0.01970461,-0.03134376,0.00252807,-0.0202 3425,0.02971255,-0.00137973,0.00124820,-0.00315906,-0.00058637,-0.0004 3903,0.00140165,0.00008182,0.00025602,-0.00138581,-0.00013122,-0.00051 574,-0.00070200,0.00044522,-0.00022145,0.00041782,0.00020019,0.1533802 2,0.27121986,0.79114361,-0.00819682,0.00232488,-0.01882828,0.00027968, -0.00085851,0.00050962,-0.00101707,0.00371567,0.00008330,-0.00002525,- 0.00012282,0.00008897,-0.00004336,-0.00008892,0.00008322,0.00059901,0. 00040950,0.00027484,0.00033147,0.00018030,0.00022145,-0.00006415,0.000 00386,-0.00000757,-0.14987760,0.02369678,-0.13970989,0.14623823,0.0179 4898,-0.00159792,0.02411907,-0.00014829,0.00081559,-0.00067872,0.00333 982,-0.00408770,-0.00053883,0.00037967,0.00203041,0.00074384,-0.000124 83,-0.00014418,0.00006768,-0.00066437,-0.00058233,-0.00059439,-0.00013 616,-0.00001505,-0.00041782,0.00000386,0.00010070,0.00005763,0.0261737 7,-0.06946011,0.02775024,-0.03429519,0.06558224,-0.00002768,-0.0031690 4,0.00203341,-0.00074544,0.00082031,0.00061235,0.00012071,-0.00067329, 0.00139232,0.00002799,0.00014042,-0.00010677,-0.00002344,0.00009700,-0 .00012491,0.00023655,0.00049560,0.00029382,0.00031538,0.00023902,0.000 20019,0.00000757,-0.00005763,-0.00001648,-0.13584243,0.02255348,-0.263 68501,0.15564714,-0.02010433,0.27967692,0.00623306,0.02163995,0.017922 10,-0.00186134,0.00248943,0.00045896,0.00068834,-0.00069739,0.00136037 ,-0.00395077,0.00120737,0.00019826,0.00042484,0.00046124,-0.00034675,0 .00025758,0.00021303,0.00039908,0.00144123,0.00070514,-0.00028540,0.00 003332,-0.00021320,-0.00003135,-0.10452890,0.04334559,-0.00306621,0.00 848735,-0.01353014,-0.02027428,0.40700273,0.00522535,-0.02125263,-0.02 894633,0.00204787,-0.00325305,0.00039382,-0.00137133,0.00128414,-0.000 31952,0.00340434,0.00025296,-0.00033652,-0.00026702,0.00008699,0.00037 462,-0.00024144,-0.00008847,-0.00022295,-0.00124880,-0.00044108,0.0001 6116,0.00001366,0.00006226,0.00002000,0.04389461,-0.35858582,-0.271477 13,0.00413050,0.00800775,0.00388416,-0.23238530,0.69695002,-0.00154678 ,-0.00177111,0.00616768,-0.00159294,0.00218886,0.00062756,0.00020476,0 .00131040,0.00134189,-0.00004259,0.00270893,-0.00000418,-0.00032278,-0 .00084377,0.00026656,0.00012967,0.00009660,0.00016984,0.00003505,0.000 25903,0.00040115,-0.00004447,0.00002062,-0.00005828,-0.00190388,-0.272 99631,-0.40893822,0.00150821,-0.02680009,-0.02004240,0.16695190,0.2636 1868,0.76128510,-0.00509023,-0.00398999,0.00477486,-0.00026651,0.00114 509,0.00038039,0.00042619,-0.00021840,-0.00008245,0.00101023,-0.000804 09,-0.00043315,-0.00002298,-0.00016702,0.00000179,-0.00010046,0.000020 18,-0.00007529,-0.00043244,-0.00024173,0.00006323,0.00000765,0.0000231 0,-0.00001027,0.00747017,0.00386964,0.00093108,0.00817580,0.00550116,- 0.00339287,-0.14660155,0.02164328,-0.14405496,0.14164533,-0.00555490,- 0.00143794,0.00172011,-0.00024804,0.00090358,0.00038894,0.00056967,-0. 00011399,0.00023135,0.00049927,-0.00062327,-0.00024751,-0.00001939,-0. 00008527,0.00001127,0.00005990,0.00006638,0.00007812,-0.00018189,-0.00 016188,0.00004142,-0.00000034,-0.00000254,-0.00001555,-0.01336951,0.00 763530,-0.02609006,0.00552736,0.00111550,-0.00621211,0.02554360,-0.067 63086,0.02158203,-0.02802445,0.05899605,0.00273389,0.00379664,-0.00108 825,0.00029452,-0.00057364,0.00010787,0.00104886,-0.00115216,0.0007309 6,-0.00027521,0.00037974,0.00037712,-0.00007760,-0.00003258,-0.0000123 8,0.00016682,0.00024478,0.00011509,0.00017328,0.00008016,0.00004461,-0 .00001594,0.00000079,0.00000623,-0.02015774,0.00387359,-0.02050072,-0. 00346339,-0.00614713,0.00055039,-0.13903172,0.01500439,-0.27241845,0.1 5930399,-0.01386935,0.29058474,0.00927047,0.00496781,-0.00505849,0.000 88142,-0.00175489,0.00015263,0.00030858,-0.00038639,0.00016513,-0.0016 3364,0.00170398,0.00045833,-0.00015294,-0.00005871,-0.00000735,0.00004 119,0.00000890,0.00008142,0.00063978,0.00035006,-0.00009728,-0.0000656 9,0.00003405,0.00005352,0.00509866,0.00089742,-0.00375608,-0.00486257, -0.00429224,0.00396269,-0.16727935,0.15478571,-0.01928104,-0.00632714, 0.01514306,-0.00067274,0.16427629,0.00468811,0.00370713,-0.00685281,0. 00100359,-0.00210693,-0.00011380,-0.00025996,0.00033480,0.00011613,-0. 00041188,0.00089715,0.00006748,-0.00010502,-0.00005497,0.00007557,-0.0 0003198,-0.00008676,-0.00004035,0.00002450,0.00006757,0.00001761,-0.00 001666,0.00006760,0.00004337,0.01908846,-0.01578871,0.00471868,-0.0046 2007,-0.00189222,0.00203424,0.15087275,-0.25502328,0.01061970,0.001332 47,0.00137746,-0.00160755,-0.17154480,0.26852484,-0.00619881,-0.004330 26,-0.00034089,0.00006555,0.00053681,0.00002393,0.00025610,-0.00001228 ,0.00022692,0.00157703,-0.00130623,-0.00012948,-0.00001582,-0.00002645 ,0.00001845,-0.00000354,0.00007116,-0.00007141,-0.00061882,-0.00036919 ,0.00010243,0.00003247,0.00001501,-0.00002403,0.01871728,-0.02799670,0 .00662189,0.00356444,0.00257927,-0.00070775,-0.02413492,0.01771276,-0. 06866900,-0.01740758,0.02237613,0.00150271,0.02398995,-0.00909077,0.06 141586,-0.00395077,0.00120737,-0.00019826,0.00025758,0.00021303,-0.000 39908,0.00042484,0.00046124,0.00034675,0.00623306,0.02163995,-0.017922 10,0.00068834,-0.00069739,-0.00136037,-0.00186134,0.00248943,-0.000458 96,-0.10452890,0.04334559,0.00306621,0.00848735,-0.01353014,0.02027428 ,0.00144123,0.00070514,0.00028540,0.00003332,-0.00021320,0.00003135,-0 .00029208,0.00030747,-0.00003802,0.00010531,0.00008046,-0.00000270,-0. 00015978,-0.00003998,0.00016077,0.40700273,0.00340434,0.00025296,0.000 33652,-0.00024144,-0.00008847,0.00022295,-0.00026702,0.00008699,-0.000 37462,0.00522535,-0.02125263,0.02894633,-0.00137133,0.00128414,0.00031 952,0.00204787,-0.00325305,-0.00039382,0.04389461,-0.35858582,0.271477 13,0.00413050,0.00800775,-0.00388416,-0.00124880,-0.00044108,-0.000161 16,0.00001366,0.00006226,-0.00002000,0.00030747,-0.00032333,-0.0000189 2,-0.00007581,-0.00002379,0.00002158,0.00013693,-0.00002182,-0.0001355 2,-0.23238530,0.69695002,0.00004259,-0.00270893,-0.00000418,-0.0001296 7,-0.00009660,0.00016984,0.00032278,0.00084377,0.00026656,0.00154678,0 .00177111,0.00616768,-0.00020476,-0.00131040,0.00134189,0.00159294,-0. 00218886,0.00062756,0.00190388,0.27299631,-0.40893822,-0.00150821,0.02 680009,-0.02004240,-0.00003505,-0.00025903,0.00040115,0.00004447,-0.00 002062,-0.00005828,0.00003802,0.00001892,-0.00011050,-0.00005048,-0.00 002018,0.00000768,0.00005261,-0.00000517,-0.00002641,-0.16695190,-0.26 361868,0.76128510,0.00101023,-0.00080409,0.00043315,-0.00010046,0.0000 2018,0.00007529,-0.00002298,-0.00016702,-0.00000179,-0.00509023,-0.003 98999,-0.00477486,0.00042619,-0.00021840,0.00008245,-0.00026651,0.0011 4509,-0.00038039,0.00747017,0.00386964,-0.00093108,0.00817580,0.005501 16,0.00339287,-0.00043244,-0.00024173,-0.00006323,0.00000765,0.0000231 0,0.00001027,0.00010531,-0.00007581,0.00005048,-0.00004006,-0.00003214 ,0.00000135,0.00004069,0.00001871,-0.00005305,-0.14660155,0.02164328,0 .14405496,0.14164533,0.00049927,-0.00062327,0.00024751,0.00005990,0.00 006638,-0.00007812,-0.00001939,-0.00008527,-0.00001127,-0.00555490,-0. 00143794,-0.00172011,0.00056967,-0.00011399,-0.00023135,-0.00024804,0. 00090358,-0.00038894,-0.01336951,0.00763530,0.02609006,0.00552736,0.00 111550,0.00621211,-0.00018189,-0.00016188,-0.00004142,-0.00000034,-0.0 0000254,0.00001555,0.00008046,-0.00002379,0.00002018,-0.00003214,-0.00 002711,-0.00000145,0.00000734,0.00001237,-0.00002392,0.02554360,-0.067 63086,-0.02158203,-0.02802445,0.05899605,0.00027521,-0.00037974,0.0003 7712,-0.00016682,-0.00024478,0.00011509,0.00007760,0.00003258,-0.00001 238,-0.00273389,-0.00379664,-0.00108825,-0.00104886,0.00115216,0.00073 096,-0.00029452,0.00057364,0.00010787,0.02015774,-0.00387359,-0.020500 72,0.00346339,0.00614713,0.00055039,-0.00017328,-0.00008016,0.00004461 ,0.00001594,-0.00000079,0.00000623,0.00000270,-0.00002158,0.00000768,- 0.00000135,0.00000145,0.00000663,0.00002566,0.00001783,-0.00001421,0.1 3903172,-0.01500439,-0.27241845,-0.15930399,0.01386935,0.29058474,-0.0 0163364,0.00170398,-0.00045833,0.00004119,0.00000890,-0.00008142,-0.00 015294,-0.00005871,0.00000735,0.00927047,0.00496781,0.00505849,0.00030 858,-0.00038639,-0.00016513,0.00088142,-0.00175489,-0.00015263,0.00509 866,0.00089742,0.00375608,-0.00486257,-0.00429224,-0.00396269,0.000639 78,0.00035006,0.00009728,-0.00006569,0.00003405,-0.00005352,-0.0001597 8,0.00013693,-0.00005261,0.00004069,0.00000734,-0.00002566,-0.00007596 ,0.00000176,0.00006895,-0.16727935,0.15478571,0.01928104,-0.00632714,0 .01514306,0.00067274,0.16427629,-0.00041188,0.00089715,-0.00006748,-0. 00003198,-0.00008676,0.00004035,-0.00010502,-0.00005497,-0.00007557,0. 00468811,0.00370713,0.00685281,-0.00025996,0.00033480,-0.00011613,0.00 100359,-0.00210693,0.00011380,0.01908846,-0.01578871,-0.00471868,-0.00 462007,-0.00189222,-0.00203424,0.00002450,0.00006757,-0.00001761,-0.00 001666,0.00006760,-0.00004337,-0.00003998,-0.00002182,0.00000517,0.000 01871,0.00001237,-0.00001783,0.00000176,-0.00001423,0.00000018,0.15087 275,-0.25502328,-0.01061970,0.00133247,0.00137746,0.00160755,-0.171544 80,0.26852484,-0.00157703,0.00130623,-0.00012948,0.00000354,-0.0000711 6,-0.00007141,0.00001582,0.00002645,0.00001845,0.00619881,0.00433026,- 0.00034089,-0.00025610,0.00001228,0.00022692,-0.00006555,-0.00053681,0 .00002393,-0.01871728,0.02799670,0.00662189,-0.00356444,-0.00257927,-0 .00070775,0.00061882,0.00036919,0.00010243,-0.00003247,-0.00001501,-0. 00002403,-0.00016077,0.00013552,-0.00002641,0.00005305,0.00002392,-0.0 0001421,-0.00006895,-0.00000018,0.00007101,0.02413492,-0.01771276,-0.0 6866900,0.01740758,-0.02237613,0.00150271,-0.02398995,0.00909077,0.061 41586||-0.00002794,-0.00005819,0.00001448,-0.00000479,0.00000153,-0.00 000026,0.00000683,-0.00000560,0.00000649,0.00002794,0.00005819,0.00001 448,-0.00000683,0.00000560,0.00000649,0.00000479,-0.00000153,-0.000000 26,0.00001424,-0.00004185,0.00000720,0.00000186,-0.00000681,0.00000200 ,-0.00001424,0.00004185,0.00000720,-0.00000186,0.00000681,0.00000200,- 0.00000508,-0.00004261,-0.00001989,0.00000513,0.00000237,-0.00000506,0 .00000350,0.00000179,-0.00000496,0.00000508,0.00004261,-0.00001989,-0. 00000513,-0.00000237,-0.00000506,-0.00000350,-0.00000179,-0.00000496|| |@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:56:01 2015.