Entering Link 1 = C:\G03W\l1.exe PID= 3984. 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. 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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 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\Gauche\Gauche5\react_guache5_HF321 G_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 -0.65582 1.09069 -0.20655 H -0.25451 1.3846 -1.17155 H -1.06672 1.99113 0.24543 C 0.50694 0.57373 0.67089 H 1.14772 1.41047 0.9266 H 0.11071 0.17952 1.60134 C 1.32459 -0.48021 -0.03809 H 0.78518 -1.34874 -0.36919 C 2.61459 -0.38011 -0.28036 H 3.15367 -1.15011 -0.79885 H 3.18713 0.47522 0.02922 C -1.79826 0.11982 -0.42849 H -2.48362 0.41571 -1.20455 C -2.03846 -0.99232 0.23408 H -1.40518 -1.3496 1.02282 H -2.89589 -1.59784 0.00973 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 -0.655815 1.090689 -0.206551 2 1 0 -0.254508 1.384599 -1.171552 3 1 0 -1.066716 1.991128 0.245433 4 6 0 0.506941 0.573731 0.670894 5 1 0 1.147716 1.410471 0.926603 6 1 0 0.110712 0.179516 1.601340 7 6 0 1.324591 -0.480205 -0.038087 8 1 0 0.785179 -1.348736 -0.369188 9 6 0 2.614590 -0.380106 -0.280356 10 1 0 3.153670 -1.150109 -0.798853 11 1 0 3.187128 0.475220 0.029221 12 6 0 -1.798262 0.119821 -0.428486 13 1 0 -2.483623 0.415713 -1.204552 14 6 0 -2.038460 -0.992325 0.234085 15 1 0 -1.405180 -1.349595 1.022821 16 1 0 -2.895890 -1.597836 0.009735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085659 0.000000 3 H 1.088081 1.742242 0.000000 4 C 1.545690 2.152189 2.160192 0.000000 5 H 2.153840 2.523718 2.388486 1.084487 0.000000 6 H 2.164779 3.045412 2.550835 1.085418 1.745249 7 C 2.533396 2.693657 3.450539 1.510625 2.129922 8 H 2.837905 3.032467 3.868070 2.203422 3.069809 9 C 3.586674 3.484269 4.410353 2.501373 2.610486 10 H 4.459167 4.263721 5.363726 3.483813 3.682067 11 H 3.899052 3.756818 4.521052 2.757689 2.416442 12 C 1.515594 2.129551 2.119226 2.593961 3.490105 13 H 2.189173 2.430799 2.567492 3.533517 4.326429 14 C 2.538663 3.287562 3.137739 3.020331 4.050275 15 H 2.833353 3.689869 3.446639 2.734821 3.760918 16 H 3.506120 4.155388 4.035107 4.090488 5.122627 6 7 8 9 10 6 H 0.000000 7 C 2.143934 0.000000 8 H 2.583300 1.074681 0.000000 9 C 3.181723 1.316363 2.071927 0.000000 10 H 4.097367 2.091188 2.415329 1.073476 0.000000 11 H 3.467468 2.094377 3.042188 1.074812 1.824423 12 C 2.787102 3.203849 2.972262 4.443549 5.125575 13 H 3.828758 4.082376 3.807384 5.242064 5.864764 14 C 2.803843 3.412690 2.909278 4.721264 5.296231 15 H 2.229528 3.054998 2.595257 4.335520 4.913390 16 H 3.838208 4.366215 3.708894 5.650876 6.119758 11 12 13 14 15 11 H 0.000000 12 C 5.018956 0.000000 13 H 5.803719 1.076824 0.000000 14 C 5.431613 1.316648 2.061654 0.000000 15 H 5.040485 2.102376 3.039825 1.072748 0.000000 16 H 6.426589 2.084986 2.387223 1.073388 1.819390 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 -0.655815 1.090689 -0.206551 2 1 0 -0.254508 1.384599 -1.171552 3 1 0 -1.066716 1.991128 0.245433 4 6 0 0.506941 0.573731 0.670894 5 1 0 1.147716 1.410471 0.926603 6 1 0 0.110712 0.179516 1.601340 7 6 0 1.324591 -0.480205 -0.038087 8 1 0 0.785179 -1.348736 -0.369188 9 6 0 2.614590 -0.380106 -0.280356 10 1 0 3.153670 -1.150109 -0.798853 11 1 0 3.187128 0.475220 0.029221 12 6 0 -1.798262 0.119821 -0.428486 13 1 0 -2.483623 0.415713 -1.204552 14 6 0 -2.038460 -0.992325 0.234085 15 1 0 -1.405180 -1.349595 1.022821 16 1 0 -2.895890 -1.597836 0.009735 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3703884 1.9586100 1.7382040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 219.2123081087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.689615698 A.U. after 12 cycles Convg = 0.3933D-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= 4252182. 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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 9.39D-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= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 309 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16842 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10018 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66513 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52492 -0.50018 -0.47583 Alpha occ. eigenvalues -- -0.46446 -0.36535 -0.35640 Alpha virt. eigenvalues -- 0.18846 0.19533 0.27460 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32084 0.33600 0.35591 0.37049 0.38341 Alpha virt. eigenvalues -- 0.38585 0.40855 0.41999 0.51304 0.51742 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84391 0.91480 0.93318 Alpha virt. eigenvalues -- 0.96474 0.98613 1.01180 1.03128 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10384 1.11517 1.12185 1.13778 Alpha virt. eigenvalues -- 1.18130 1.20419 1.30083 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39151 1.39466 1.40807 1.43768 Alpha virt. eigenvalues -- 1.45597 1.47230 1.59947 1.64422 1.66550 Alpha virt. eigenvalues -- 1.73582 1.75849 1.99739 2.06052 2.29492 Alpha virt. eigenvalues -- 2.54703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452463 0.381809 0.384885 0.254605 -0.039825 -0.046599 2 H 0.381809 0.505628 -0.026782 -0.042946 -0.000658 0.003361 3 H 0.384885 -0.026782 0.502849 -0.039094 -0.002523 -0.000846 4 C 0.254605 -0.042946 -0.039094 5.435371 0.396053 0.384662 5 H -0.039825 -0.000658 -0.002523 0.396053 0.491194 -0.023896 6 H -0.046599 0.003361 -0.000846 0.384662 -0.023896 0.507697 7 C -0.092517 -0.001034 0.003914 0.270632 -0.051087 -0.047963 8 H -0.001417 0.000056 0.000018 -0.037763 0.002105 -0.000476 9 C 0.000542 0.000798 -0.000017 -0.080320 0.001763 0.000437 10 H -0.000076 -0.000012 0.000001 0.002684 0.000067 -0.000063 11 H 0.000034 0.000054 -0.000002 -0.001778 0.002423 0.000082 12 C 0.264583 -0.047602 -0.049767 -0.071690 0.003141 -0.002218 13 H -0.040838 -0.001428 0.000128 0.002176 -0.000028 0.000005 14 C -0.069952 0.001864 -0.000079 -0.004271 -0.000040 0.000829 15 H -0.002593 0.000039 0.000066 -0.000063 0.000021 0.001451 16 H 0.002439 -0.000046 -0.000059 0.000041 0.000000 -0.000023 7 8 9 10 11 12 1 C -0.092517 -0.001417 0.000542 -0.000076 0.000034 0.264583 2 H -0.001034 0.000056 0.000798 -0.000012 0.000054 -0.047602 3 H 0.003914 0.000018 -0.000017 0.000001 -0.000002 -0.049767 4 C 0.270632 -0.037763 -0.080320 0.002684 -0.001778 -0.071690 5 H -0.051087 0.002105 0.001763 0.000067 0.002423 0.003141 6 H -0.047963 -0.000476 0.000437 -0.000063 0.000082 -0.002218 7 C 5.292547 0.396216 0.543253 -0.051674 -0.054729 0.001985 8 H 0.396216 0.440897 -0.039344 -0.001927 0.002184 0.002491 9 C 0.543253 -0.039344 5.197633 0.396615 0.399626 0.000151 10 H -0.051674 -0.001927 0.396615 0.467618 -0.021929 0.000001 11 H -0.054729 0.002184 0.399626 -0.021929 0.472499 -0.000001 12 C 0.001985 0.002491 0.000151 0.000001 -0.000001 5.257881 13 H -0.000077 -0.000002 0.000000 0.000000 0.000000 0.403750 14 C -0.000784 0.001917 0.000082 0.000000 0.000000 0.543296 15 H -0.000087 0.000118 0.000026 0.000000 0.000000 -0.051217 16 H -0.000007 0.000035 0.000000 0.000000 0.000000 -0.051105 13 14 15 16 1 C -0.040838 -0.069952 -0.002593 0.002439 2 H -0.001428 0.001864 0.000039 -0.000046 3 H 0.000128 -0.000079 0.000066 -0.000059 4 C 0.002176 -0.004271 -0.000063 0.000041 5 H -0.000028 -0.000040 0.000021 0.000000 6 H 0.000005 0.000829 0.001451 -0.000023 7 C -0.000077 -0.000784 -0.000087 -0.000007 8 H -0.000002 0.001917 0.000118 0.000035 9 C 0.000000 0.000082 0.000026 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.403750 0.543296 -0.051217 -0.051105 13 H 0.460161 -0.045091 0.002263 -0.002686 14 C -0.045091 5.213230 0.398281 0.397769 15 H 0.002263 0.398281 0.465363 -0.022113 16 H -0.002686 0.397769 -0.022113 0.463648 Mulliken atomic charges: 1 1 C -0.447543 2 H 0.226898 3 H 0.227308 4 C -0.468298 5 H 0.221289 6 H 0.223560 7 C -0.208589 8 H 0.234895 9 C -0.421244 10 H 0.208694 11 H 0.201538 12 C -0.203678 13 H 0.221666 14 C -0.437051 15 H 0.208447 16 H 0.212108 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006663 2 H 0.000000 3 H 0.000000 4 C -0.023449 5 H 0.000000 6 H 0.000000 7 C 0.026306 8 H 0.000000 9 C -0.011012 10 H 0.000000 11 H 0.000000 12 C 0.017988 13 H 0.000000 14 C -0.016497 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092629 2 H -0.016113 3 H -0.042920 4 C 0.066522 5 H -0.022330 6 H -0.016490 7 C 0.014050 8 H 0.030212 9 C -0.130712 10 H 0.028417 11 H 0.032692 12 C 0.044891 13 H 0.000458 14 C -0.159547 15 H 0.047787 16 H 0.030452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033596 2 H 0.000000 3 H 0.000000 4 C 0.027702 5 H 0.000000 6 H 0.000000 7 C 0.044262 8 H 0.000000 9 C -0.069603 10 H 0.000000 11 H 0.000000 12 C 0.045349 13 H 0.000000 14 C -0.081307 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 750.5711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2286 Y= 0.3789 Z= -0.0435 Tot= 0.4446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7204 YY= -37.6438 ZZ= -40.0093 XY= 0.8801 XZ= 0.6966 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0708 YY= 1.1474 ZZ= -1.2182 XY= 0.8801 XZ= 0.6966 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4440 YYY= 0.5222 ZZZ= 0.6864 XYY= -1.0275 XXY= -1.1171 XXZ= -6.7569 XZZ= -2.3362 YZZ= 0.7171 YYZ= 0.3002 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0498 YYYY= -195.5206 ZZZZ= -100.9006 XXXY= 13.6841 XXXZ= 6.6244 YYYX= 2.3408 YYYZ= 2.2337 ZZZX= 2.7072 ZZZY= -2.5321 XXYY= -146.2651 XXZZ= -145.7314 YYZZ= -49.1459 XXYZ= 6.1556 YYXZ= -3.9367 ZZXY= -1.4508 N-N= 2.192123081087D+02 E-N=-9.766125688599D+02 KE= 2.312733504668D+02 Exact polarizability: 71.344 6.001 56.135 -2.345 -3.523 40.665 Approx polarizability: 54.373 5.813 49.548 -2.042 -4.510 37.234 Full mass-weighted force constant matrix: Low frequencies --- -3.7797 -2.0049 -1.9051 0.0006 0.0009 0.0011 Low frequencies --- 80.2801 119.9269 136.0870 Diagonal vibrational polarizability: 2.1540327 1.7777798 3.5681231 Diagonal vibrational hyperpolarizability: -16.9524256 12.9624253 -7.9208972 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 -- 80.2801 119.9269 136.0870 Red. masses -- 2.2539 2.4663 1.9492 Frc consts -- 0.0086 0.0209 0.0213 IR Inten -- 0.0328 0.0331 0.3051 Raman Activ -- 14.0234 7.9403 4.3548 Depolar (P) -- 0.7463 0.7482 0.7500 Depolar (U) -- 0.8547 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.02 0.01 -0.06 0.01 0.05 -0.07 -0.09 2 1 0.14 -0.02 0.06 0.02 0.00 0.03 0.08 -0.30 -0.15 3 1 0.02 -0.04 -0.01 0.00 -0.09 0.05 0.20 0.07 -0.25 4 6 0.00 -0.03 0.10 0.00 -0.11 -0.01 -0.01 -0.08 -0.01 5 1 0.00 -0.03 0.10 -0.05 -0.11 0.12 -0.04 -0.07 0.04 6 1 -0.05 0.01 0.10 0.00 -0.25 -0.08 -0.08 -0.08 -0.04 7 6 0.00 -0.06 0.16 0.08 0.03 -0.12 0.08 -0.05 0.06 8 1 0.06 -0.21 0.46 0.12 0.09 -0.33 0.18 -0.15 0.14 9 6 -0.08 0.10 -0.17 0.11 0.09 0.05 0.06 0.10 0.00 10 1 -0.07 0.08 -0.15 0.18 0.19 -0.04 0.15 0.14 0.04 11 1 -0.14 0.25 -0.48 0.07 0.03 0.27 -0.05 0.21 -0.09 12 6 0.08 -0.03 -0.09 0.01 -0.05 -0.06 -0.12 0.09 0.09 13 1 0.23 -0.11 -0.25 0.18 -0.16 -0.25 -0.30 0.30 0.33 14 6 -0.06 0.05 -0.01 -0.20 0.10 0.12 -0.06 0.00 -0.03 15 1 -0.21 0.13 0.16 -0.38 0.22 0.32 0.12 -0.21 -0.28 16 1 -0.03 0.04 -0.09 -0.20 0.11 0.07 -0.20 0.14 0.10 4 5 6 A A A Frequencies -- 274.1368 352.3606 474.8577 Red. masses -- 2.3559 2.0068 2.1960 Frc consts -- 0.1043 0.1468 0.2917 IR Inten -- 0.3853 1.1561 0.8438 Raman Activ -- 2.1205 2.4357 3.3004 Depolar (P) -- 0.4926 0.6300 0.4837 Depolar (U) -- 0.6601 0.7730 0.6520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.09 0.09 -0.07 -0.04 0.09 -0.02 0.02 2 1 -0.22 0.18 0.09 0.18 -0.34 -0.09 0.04 -0.06 -0.02 3 1 -0.12 -0.10 0.25 0.07 0.06 -0.33 0.10 0.00 -0.01 4 6 0.11 0.11 -0.07 0.03 0.10 0.13 0.10 0.03 -0.07 5 1 0.10 0.20 -0.30 -0.02 0.13 0.14 0.27 -0.01 -0.37 6 1 0.29 0.23 0.06 0.00 0.05 0.09 0.22 0.27 0.08 7 6 0.11 0.02 0.05 -0.02 0.15 0.01 -0.12 -0.10 -0.06 8 1 0.11 -0.08 0.29 -0.18 0.33 -0.21 -0.12 -0.08 -0.12 9 6 0.11 -0.06 -0.01 -0.02 -0.05 -0.05 -0.12 0.10 0.08 10 1 0.07 -0.20 0.17 -0.24 -0.04 -0.30 0.14 0.29 0.09 11 1 0.14 0.01 -0.25 0.21 -0.26 0.12 -0.38 0.21 0.25 12 6 -0.07 -0.02 0.01 0.03 -0.05 0.04 0.10 -0.02 0.07 13 1 -0.01 0.05 -0.01 0.04 0.04 0.07 0.13 0.04 0.06 14 6 -0.18 -0.06 -0.08 -0.10 -0.07 -0.03 -0.06 -0.05 -0.02 15 1 -0.25 -0.14 -0.05 -0.15 -0.22 -0.06 -0.17 -0.20 0.01 16 1 -0.19 0.01 -0.20 -0.18 0.07 -0.09 -0.12 0.09 -0.16 7 8 9 A A A Frequencies -- 590.5675 623.8667 738.3027 Red. masses -- 1.7198 1.2553 1.6738 Frc consts -- 0.3534 0.2879 0.5375 IR Inten -- 1.0623 14.5208 9.1185 Raman Activ -- 4.5399 13.6098 9.0717 Depolar (P) -- 0.7499 0.7499 0.4600 Depolar (U) -- 0.8571 0.8571 0.6302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.04 0.03 -0.01 -0.02 0.03 -0.12 0.07 2 1 0.06 -0.03 0.10 -0.02 0.34 0.07 0.15 -0.25 0.08 3 1 -0.04 -0.15 0.08 -0.19 -0.22 0.23 0.06 -0.02 -0.10 4 6 0.07 0.00 0.07 -0.02 0.01 -0.02 0.02 -0.01 0.02 5 1 0.08 0.12 -0.33 -0.04 -0.01 0.09 -0.04 0.03 0.02 6 1 0.28 0.26 0.26 -0.11 -0.06 -0.09 0.23 -0.20 0.03 7 6 0.00 -0.03 0.04 -0.01 0.03 0.01 -0.06 0.12 -0.12 8 1 -0.06 0.09 -0.18 -0.01 0.01 0.04 -0.01 -0.04 0.24 9 6 -0.01 0.02 0.00 -0.02 0.00 0.01 -0.04 0.00 0.03 10 1 -0.04 0.19 -0.28 -0.04 -0.05 0.06 0.05 -0.32 0.60 11 1 0.00 -0.08 0.24 0.00 0.01 -0.05 -0.09 0.17 -0.35 12 6 -0.10 0.01 -0.13 0.10 -0.06 -0.06 -0.01 0.01 -0.03 13 1 -0.16 0.12 -0.04 -0.14 0.16 0.24 0.03 0.10 -0.03 14 6 0.03 0.07 -0.01 -0.02 0.01 0.03 0.02 0.03 -0.01 15 1 0.30 0.25 -0.14 0.17 -0.27 -0.25 0.10 0.13 -0.04 16 1 0.01 -0.03 0.34 -0.36 0.36 0.38 0.04 -0.03 0.09 10 11 12 A A A Frequencies -- 858.3540 900.8678 1029.0625 Red. masses -- 2.7054 2.1815 1.5761 Frc consts -- 1.1744 1.0431 0.9834 IR Inten -- 3.0893 1.4460 4.2735 Raman Activ -- 11.9101 6.6296 2.9761 Depolar (P) -- 0.1854 0.3533 0.6359 Depolar (U) -- 0.3128 0.5221 0.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.20 -0.04 0.13 -0.07 -0.04 0.07 0.12 0.04 2 1 0.12 0.13 -0.04 -0.16 0.29 -0.04 0.28 -0.01 0.08 3 1 0.00 0.20 -0.10 0.25 -0.24 0.42 0.20 0.20 -0.02 4 6 0.17 0.04 0.11 0.11 -0.07 -0.14 -0.08 -0.10 -0.03 5 1 0.28 -0.14 0.45 0.01 -0.07 0.14 0.11 -0.12 -0.44 6 1 -0.02 -0.19 -0.06 -0.12 -0.18 -0.28 0.15 0.22 0.20 7 6 -0.02 -0.04 -0.05 -0.03 0.11 0.11 -0.01 0.04 0.01 8 1 -0.11 -0.02 0.07 -0.09 0.17 0.07 0.26 -0.09 -0.10 9 6 -0.01 -0.01 0.00 -0.09 0.04 0.04 0.00 0.06 0.02 10 1 0.21 0.04 0.17 -0.34 -0.03 -0.11 -0.35 -0.20 0.04 11 1 -0.22 0.13 -0.01 0.10 -0.08 0.01 0.35 -0.13 -0.13 12 6 -0.16 -0.09 -0.09 -0.09 0.02 0.02 -0.02 -0.04 -0.03 13 1 -0.22 -0.11 -0.05 0.01 -0.01 -0.07 -0.06 -0.09 -0.03 14 6 -0.07 -0.10 0.02 -0.01 -0.02 0.00 -0.03 -0.06 0.01 15 1 0.13 0.09 -0.05 -0.01 0.16 0.08 0.03 -0.05 -0.02 16 1 -0.04 -0.25 0.32 0.18 -0.27 -0.08 -0.09 -0.03 0.16 13 14 15 A A A Frequencies -- 1070.5164 1101.5717 1109.7800 Red. masses -- 2.2939 1.4161 1.2505 Frc consts -- 1.5489 1.0125 0.9074 IR Inten -- 1.2496 33.4957 89.8233 Raman Activ -- 6.6604 1.1369 0.5021 Depolar (P) -- 0.7491 0.1719 0.7371 Depolar (U) -- 0.8565 0.2933 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.04 0.07 -0.02 0.02 0.10 0.00 0.00 0.00 2 1 0.19 0.14 0.13 -0.03 -0.27 0.00 0.01 -0.02 0.00 3 1 0.17 -0.12 0.21 0.07 0.17 -0.15 -0.01 0.01 -0.02 4 6 -0.18 0.13 -0.03 0.00 0.03 -0.09 0.00 0.00 0.00 5 1 -0.23 0.17 -0.01 -0.03 -0.02 0.11 0.02 -0.02 0.00 6 1 -0.35 0.27 -0.04 -0.01 -0.14 -0.17 0.02 0.00 0.01 7 6 0.01 -0.05 -0.04 0.00 0.00 0.02 0.00 0.01 -0.01 8 1 -0.03 -0.01 -0.08 -0.03 0.02 0.02 -0.03 0.10 -0.23 9 6 0.05 -0.04 -0.04 0.01 -0.03 0.06 0.02 -0.05 0.11 10 1 0.30 0.07 0.05 -0.09 0.18 -0.35 -0.10 0.17 -0.35 11 1 -0.13 0.06 0.03 -0.06 0.10 -0.19 -0.12 0.30 -0.61 12 6 -0.04 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 13 1 0.11 0.19 -0.05 0.05 0.16 0.03 0.07 -0.07 -0.10 14 6 -0.07 -0.04 0.00 0.03 -0.06 -0.09 -0.04 0.04 0.05 15 1 0.16 0.22 -0.05 -0.15 0.36 0.26 0.23 -0.23 -0.29 16 1 0.14 -0.40 0.15 -0.26 0.15 0.46 0.14 -0.13 -0.18 16 17 18 A A A Frequencies -- 1122.1037 1167.7202 1174.7119 Red. masses -- 1.3511 1.1691 1.2608 Frc consts -- 1.0023 0.9392 1.0251 IR Inten -- 30.4957 1.8359 1.2588 Raman Activ -- 2.7954 1.4946 4.8443 Depolar (P) -- 0.4710 0.7222 0.7450 Depolar (U) -- 0.6404 0.8387 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.10 0.00 -0.01 0.00 0.03 0.00 -0.02 2 1 0.04 0.29 0.01 -0.09 0.00 -0.03 0.13 0.11 0.05 3 1 -0.04 -0.18 0.17 0.11 0.00 0.07 0.13 -0.03 0.12 4 6 -0.02 -0.02 0.09 0.00 0.00 0.01 -0.02 -0.01 0.02 5 1 0.00 0.03 -0.11 -0.01 0.01 0.01 -0.13 0.11 -0.10 6 1 0.01 0.16 0.17 -0.06 0.06 0.01 0.09 -0.03 0.05 7 6 0.00 0.00 -0.03 0.01 -0.02 0.05 -0.01 0.06 -0.07 8 1 -0.05 0.10 -0.23 -0.11 0.21 -0.37 0.02 -0.20 0.56 9 6 0.02 -0.02 0.04 0.00 0.01 -0.04 0.02 -0.05 0.03 10 1 0.03 -0.01 0.02 0.09 -0.12 0.27 0.07 0.23 -0.33 11 1 -0.07 0.19 -0.37 -0.05 0.07 -0.10 -0.10 -0.01 0.16 12 6 -0.03 0.02 0.02 -0.05 0.04 0.05 -0.06 0.03 0.02 13 1 -0.25 0.03 0.21 0.33 -0.35 -0.43 0.07 -0.34 -0.24 14 6 0.06 -0.04 -0.04 0.03 -0.02 -0.03 0.04 -0.02 0.00 15 1 -0.40 0.17 0.43 0.08 -0.11 -0.11 -0.04 -0.21 -0.02 16 1 -0.06 0.15 -0.06 -0.24 0.25 0.27 -0.14 0.23 0.04 19 20 21 A A A Frequencies -- 1206.0143 1269.8491 1354.5229 Red. masses -- 1.4246 1.8266 1.1714 Frc consts -- 1.2208 1.7354 1.2662 IR Inten -- 3.1404 2.9682 2.4936 Raman Activ -- 3.0051 2.1518 8.2703 Depolar (P) -- 0.7174 0.6009 0.6237 Depolar (U) -- 0.8354 0.7507 0.7682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 -0.04 0.07 -0.08 0.02 0.00 -0.04 2 1 -0.27 0.10 -0.13 -0.07 0.09 -0.09 0.45 0.20 0.20 3 1 -0.25 -0.16 -0.01 -0.03 0.02 0.01 -0.42 -0.12 -0.17 4 6 0.02 0.03 0.08 -0.02 -0.14 0.02 -0.02 0.04 -0.03 5 1 0.21 -0.13 0.08 -0.10 0.02 -0.29 -0.18 0.15 0.03 6 1 -0.16 0.14 0.05 0.26 -0.03 0.18 0.45 -0.41 -0.03 7 6 -0.02 -0.03 -0.09 0.01 0.10 0.05 0.02 -0.06 0.02 8 1 0.28 -0.30 0.12 -0.24 0.23 0.14 0.02 -0.01 -0.11 9 6 0.00 0.04 0.05 0.01 -0.07 -0.04 -0.02 0.02 0.01 10 1 -0.27 -0.05 -0.10 0.30 0.11 0.01 -0.13 -0.03 -0.02 11 1 0.25 -0.09 -0.07 -0.29 0.10 0.08 0.05 -0.03 0.01 12 6 0.03 0.03 0.08 0.10 0.01 0.06 -0.02 0.04 0.05 13 1 0.33 0.11 -0.16 0.22 0.20 0.02 0.08 -0.02 -0.06 14 6 -0.04 -0.02 -0.05 -0.08 -0.04 -0.03 -0.01 -0.02 0.00 15 1 0.15 0.25 -0.08 0.18 0.28 -0.09 0.00 0.03 0.01 16 1 -0.01 -0.14 0.24 0.04 -0.30 0.26 0.02 -0.07 0.03 22 23 24 A A A Frequencies -- 1410.7285 1466.9739 1480.1339 Red. masses -- 1.2335 1.2638 1.2572 Frc consts -- 1.4463 1.6024 1.6228 IR Inten -- 1.2190 0.4286 1.5113 Raman Activ -- 11.9177 34.1216 23.1878 Depolar (P) -- 0.7500 0.4176 0.4890 Depolar (U) -- 0.8571 0.5891 0.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 -0.02 2 1 0.12 0.00 0.08 -0.10 0.00 -0.05 -0.09 0.04 -0.05 3 1 -0.51 -0.13 -0.23 0.07 0.00 0.04 0.05 0.05 -0.02 4 6 -0.04 -0.02 -0.05 -0.01 0.03 0.01 0.01 -0.01 0.02 5 1 0.53 -0.46 -0.04 0.06 -0.03 0.05 -0.11 0.10 -0.04 6 1 -0.12 0.13 -0.02 0.15 -0.08 0.03 0.02 -0.02 0.02 7 6 -0.01 0.07 0.04 0.04 0.07 0.04 0.01 0.00 -0.01 8 1 -0.04 0.08 0.07 0.76 -0.23 -0.31 0.03 -0.01 -0.01 9 6 0.03 -0.03 -0.02 -0.08 -0.08 -0.02 -0.01 0.00 0.00 10 1 0.19 0.08 -0.02 0.01 0.00 -0.01 -0.03 -0.02 0.00 11 1 -0.06 0.02 0.04 -0.41 0.08 0.14 -0.02 0.01 0.00 12 6 -0.06 0.01 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.07 13 1 0.07 0.07 -0.08 -0.02 -0.02 0.01 0.41 0.72 -0.22 14 6 0.03 0.00 0.01 0.00 0.00 0.00 0.05 -0.06 0.08 15 1 -0.05 -0.07 0.04 0.00 0.03 0.00 -0.18 -0.37 0.14 16 1 0.00 0.07 -0.07 -0.01 0.03 -0.02 0.01 -0.01 0.03 25 26 27 A A A Frequencies -- 1493.2551 1517.6749 1613.3160 Red. masses -- 1.2773 1.3851 1.1828 Frc consts -- 1.6780 1.8796 1.8138 IR Inten -- 1.9349 5.4155 0.3327 Raman Activ -- 5.8432 6.3559 17.6618 Depolar (P) -- 0.6905 0.4641 0.5090 Depolar (U) -- 0.8169 0.6340 0.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.14 0.05 0.07 0.01 -0.03 0.02 2 1 -0.48 -0.02 -0.24 -0.51 -0.10 -0.25 -0.13 0.07 -0.01 3 1 0.19 -0.01 0.12 -0.50 -0.07 -0.26 -0.03 0.04 -0.13 4 6 -0.11 0.07 0.02 0.02 -0.07 0.01 0.02 0.01 0.02 5 1 0.26 -0.22 0.04 -0.39 0.28 -0.12 0.03 0.05 -0.20 6 1 0.56 -0.35 0.13 -0.01 0.05 0.04 -0.10 -0.17 -0.12 7 6 -0.02 -0.03 0.02 0.03 -0.01 -0.01 -0.04 0.01 0.02 8 1 -0.16 0.04 0.05 -0.03 0.02 0.01 0.12 -0.06 -0.07 9 6 0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 10 1 0.07 0.05 -0.02 -0.11 -0.06 0.00 0.25 0.15 0.02 11 1 0.15 -0.05 -0.03 -0.09 0.03 0.03 0.20 -0.10 -0.10 12 6 -0.01 -0.02 -0.02 -0.04 -0.02 -0.01 0.04 0.09 -0.03 13 1 -0.02 0.02 0.00 -0.08 -0.10 -0.01 -0.17 -0.21 0.03 14 6 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.02 15 1 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.31 -0.39 0.06 16 1 -0.01 0.06 -0.04 -0.01 0.08 -0.07 0.14 -0.39 0.42 28 29 30 A A A Frequencies -- 1618.5520 1644.6163 1660.6072 Red. masses -- 1.1977 1.0788 1.0899 Frc consts -- 1.8486 1.7191 1.7707 IR Inten -- 3.4228 7.2555 14.7787 Raman Activ -- 17.3182 13.3430 11.3184 Depolar (P) -- 0.6538 0.6914 0.6543 Depolar (U) -- 0.7907 0.8176 0.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.07 0.03 0.00 0.01 -0.01 2 1 0.05 -0.09 -0.02 -0.18 0.64 0.14 0.03 -0.14 -0.03 3 1 -0.06 -0.05 0.07 0.20 0.34 -0.54 -0.07 -0.09 0.10 4 6 0.04 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.07 5 1 -0.15 0.13 -0.03 -0.06 -0.02 0.16 -0.18 -0.08 0.62 6 1 -0.01 -0.05 -0.04 0.07 0.14 0.08 0.32 0.47 0.31 7 6 -0.10 0.02 0.03 -0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.20 -0.12 -0.11 0.01 -0.01 0.00 0.03 -0.03 0.00 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.53 0.32 0.05 0.06 0.04 0.00 0.08 0.05 0.00 11 1 0.44 -0.23 -0.22 0.05 -0.03 -0.02 0.07 -0.04 -0.03 12 6 -0.02 -0.05 0.02 0.00 -0.01 0.00 0.01 0.03 -0.01 13 1 0.08 0.11 -0.02 0.00 -0.01 0.01 -0.04 -0.05 0.00 14 6 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 15 1 0.15 0.20 -0.03 0.08 0.09 -0.01 -0.11 -0.15 0.02 16 1 -0.07 0.20 -0.21 -0.04 0.07 -0.08 0.05 -0.13 0.14 31 32 33 A A A Frequencies -- 1854.7156 1857.7151 3181.3985 Red. masses -- 3.9704 3.8459 1.0647 Frc consts -- 8.0471 7.8201 6.3489 IR Inten -- 10.5565 5.7891 24.7883 Raman Activ -- 13.4211 23.6596 99.0051 Depolar (P) -- 0.3122 0.0639 0.2615 Depolar (U) -- 0.4758 0.1201 0.4146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.03 0.02 0.02 -0.07 -0.01 2 1 -0.03 -0.08 -0.02 -0.12 -0.16 -0.07 0.14 0.07 -0.31 3 1 -0.04 -0.03 0.03 -0.12 -0.09 0.03 -0.34 0.74 0.40 4 6 -0.04 0.01 0.01 0.02 0.01 0.00 0.01 0.01 0.01 5 1 0.14 -0.10 -0.04 -0.01 0.01 0.03 -0.11 -0.14 -0.04 6 1 -0.08 0.08 0.02 0.01 -0.05 -0.03 0.04 0.04 -0.08 7 6 0.34 -0.02 -0.09 -0.14 0.01 0.04 0.00 0.00 0.00 8 1 -0.18 0.26 0.19 0.09 -0.11 -0.07 0.00 0.01 0.00 9 6 -0.32 -0.02 0.06 0.13 0.00 -0.03 0.00 0.00 0.00 10 1 0.21 0.36 0.14 -0.08 -0.14 -0.06 0.00 0.00 0.00 11 1 0.25 -0.35 -0.24 -0.10 0.14 0.10 0.00 0.00 0.00 12 6 0.04 0.12 -0.06 0.10 0.30 -0.14 0.00 0.00 0.00 13 1 -0.11 -0.09 -0.03 -0.29 -0.22 -0.07 0.03 -0.02 0.03 14 6 -0.03 -0.11 0.06 -0.07 -0.27 0.15 0.00 0.00 0.00 15 1 0.17 0.12 0.04 0.39 0.30 0.09 0.00 0.00 0.00 16 1 -0.11 0.05 -0.13 -0.27 0.13 -0.32 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3205.3215 3222.0698 3243.2595 Red. masses -- 1.0640 1.0905 1.1013 Frc consts -- 6.4410 6.6704 6.8256 IR Inten -- 10.5480 32.8298 24.9863 Raman Activ -- 126.6633 68.7734 43.4687 Depolar (P) -- 0.1884 0.6649 0.6148 Depolar (U) -- 0.3170 0.7987 0.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.04 -0.01 -0.07 -0.01 -0.01 0.02 2 1 0.17 0.11 -0.39 -0.29 -0.21 0.69 0.10 0.07 -0.25 3 1 -0.01 0.00 0.01 -0.14 0.33 0.15 0.00 -0.01 0.00 4 6 0.00 0.00 -0.06 -0.02 -0.02 -0.02 -0.05 -0.07 0.03 5 1 0.26 0.34 0.08 0.26 0.34 0.10 0.45 0.58 0.18 6 1 -0.30 -0.30 0.66 -0.08 -0.08 0.16 0.21 0.20 -0.50 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.07 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 11 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 0.03 -0.03 0.01 -0.03 0.02 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3303.9990 3307.9732 3327.4985 Red. masses -- 1.0798 1.0612 1.0730 Frc consts -- 6.9448 6.8421 6.9995 IR Inten -- 21.3767 12.1835 6.3474 Raman Activ -- 58.9263 70.8587 138.9420 Depolar (P) -- 0.5954 0.0995 0.1313 Depolar (U) -- 0.7464 0.1810 0.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.02 0.06 0.00 0.00 0.01 0.01 0.01 -0.03 3 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.05 0.03 0.05 0.02 9 6 0.00 0.00 0.00 0.07 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 -0.02 -0.01 -0.31 0.46 0.31 0.00 0.00 0.00 11 1 0.02 0.03 0.01 -0.39 -0.60 -0.22 -0.01 -0.02 -0.01 12 6 -0.05 0.02 -0.06 0.00 0.00 0.00 0.02 -0.02 0.03 13 1 0.57 -0.25 0.65 0.03 -0.01 0.03 -0.23 0.10 -0.27 14 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.06 -0.03 15 1 0.11 -0.05 0.13 0.00 0.00 0.00 0.39 -0.21 0.48 16 1 -0.30 -0.20 -0.08 -0.01 -0.01 0.00 -0.52 -0.36 -0.14 40 41 42 A A A Frequencies -- 3338.3477 3384.8362 3394.4025 Red. masses -- 1.0933 1.1130 1.1134 Frc consts -- 7.1790 7.5132 7.5585 IR Inten -- 4.2520 23.6960 23.5837 Raman Activ -- 79.4416 63.0242 54.5922 Depolar (P) -- 0.3167 0.5521 0.6794 Depolar (U) -- 0.4811 0.7114 0.8091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.05 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 6 1 0.02 0.01 -0.04 -0.01 0.00 0.01 0.01 0.01 -0.02 7 6 -0.05 -0.06 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.47 0.75 0.28 -0.14 -0.23 -0.08 0.02 0.03 0.01 9 6 0.02 0.03 0.01 -0.01 0.08 0.04 0.00 0.00 0.00 10 1 0.06 -0.08 -0.05 0.39 -0.54 -0.37 -0.01 0.01 0.01 11 1 -0.17 -0.25 -0.09 -0.32 -0.45 -0.16 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.02 -0.01 0.02 0.00 0.00 0.00 -0.08 0.04 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.06 15 1 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.43 0.25 -0.54 16 1 0.05 0.04 0.01 -0.02 -0.02 -0.01 -0.52 -0.38 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 244.86378 921.439811038.27929 X 0.99997 0.00777 0.00039 Y -0.00777 0.99997 -0.00009 Z -0.00039 0.00009 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35372 0.09400 0.08342 Rotational constants (GHZ): 7.37039 1.95861 1.73820 Zero-point vibrational energy 402440.8 (Joules/Mol) 96.18567 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.50 172.55 195.80 394.42 506.97 (Kelvin) 683.21 849.69 897.60 1062.25 1234.98 1296.15 1480.59 1540.23 1584.91 1596.72 1614.46 1680.09 1690.15 1735.18 1827.03 1948.85 2029.72 2110.65 2129.58 2148.46 2183.59 2321.20 2328.73 2366.23 2389.24 2668.52 2672.83 4577.32 4611.74 4635.83 4666.32 4753.71 4759.43 4787.52 4803.13 4870.02 4883.78 Zero-point correction= 0.153282 (Hartree/Particle) Thermal correction to Energy= 0.160085 Thermal correction to Enthalpy= 0.161029 Thermal correction to Gibbs Free Energy= 0.122336 Sum of electronic and zero-point Energies= -231.536334 Sum of electronic and thermal Energies= -231.529531 Sum of electronic and thermal Enthalpies= -231.528587 Sum of electronic and thermal Free Energies= -231.567279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.455 23.264 81.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.952 Vibrational 98.677 17.302 15.354 Vibration 1 0.600 1.963 3.884 Vibration 2 0.609 1.933 3.102 Vibration 3 0.614 1.917 2.858 Vibration 4 0.676 1.721 1.570 Vibration 5 0.729 1.570 1.156 Vibration 6 0.832 1.306 0.724 Vibration 7 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.536170D-56 -56.270698 -129.568069 Total V=0 0.171319D+15 14.233807 32.774551 Vib (Bot) 0.105878D-68 -68.975194 -158.821254 Vib (Bot) 1 0.256520D+01 0.409122 0.942038 Vib (Bot) 2 0.170405D+01 0.231481 0.533005 Vib (Bot) 3 0.149572D+01 0.174849 0.402604 Vib (Bot) 4 0.703486D+00 -0.152744 -0.351707 Vib (Bot) 5 0.522806D+00 -0.281659 -0.648545 Vib (Bot) 6 0.353753D+00 -0.451300 -1.039156 Vib (Bot) 7 0.255291D+00 -0.592965 -1.365352 Vib (V=0) 0.338306D+02 1.529310 3.521367 Vib (V=0) 1 0.311348D+01 0.493246 1.135740 Vib (V=0) 2 0.227589D+01 0.357151 0.822370 Vib (V=0) 3 0.207707D+01 0.317452 0.730960 Vib (V=0) 4 0.136307D+01 0.134519 0.309741 Vib (V=0) 5 0.122341D+01 0.087573 0.201644 Vib (V=0) 6 0.111249D+01 0.046295 0.106599 Vib (V=0) 7 0.106140D+01 0.025880 0.059592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.173260D+06 5.238699 12.062551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010297 0.000026628 -0.000016134 2 1 0.000013646 0.000003126 -0.000001136 3 1 -0.000008294 -0.000011398 -0.000001570 4 6 -0.000007054 -0.000019799 0.000053848 5 1 -0.000010283 -0.000000595 -0.000007367 6 1 -0.000000558 0.000013465 -0.000003406 7 6 0.000013320 0.000005913 -0.000068690 8 1 0.000003950 -0.000011955 0.000028306 9 6 -0.000002477 0.000021504 -0.000052647 10 1 0.000002946 -0.000013918 0.000028611 11 1 0.000008505 -0.000007675 0.000023411 12 6 -0.000030443 0.000030865 0.000010284 13 1 0.000010372 -0.000005613 -0.000001653 14 6 0.000003014 -0.000024682 0.000022440 15 1 -0.000005479 -0.000003013 -0.000009225 16 1 -0.000001462 -0.000002853 -0.000005071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068690 RMS 0.000020108 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000010( 1) 0.000027( 17) -0.000016( 33) 2 H 0.000014( 2) 0.000003( 18) -0.000001( 34) 3 H -0.000008( 3) -0.000011( 19) -0.000002( 35) 4 C -0.000007( 4) -0.000020( 20) 0.000054( 36) 5 H -0.000010( 5) -0.000001( 21) -0.000007( 37) 6 H -0.000001( 6) 0.000013( 22) -0.000003( 38) 7 C 0.000013( 7) 0.000006( 23) -0.000069( 39) 8 H 0.000004( 8) -0.000012( 24) 0.000028( 40) 9 C -0.000002( 9) 0.000022( 25) -0.000053( 41) 10 H 0.000003( 10) -0.000014( 26) 0.000029( 42) 11 H 0.000009( 11) -0.000008( 27) 0.000023( 43) 12 C -0.000030( 12) 0.000031( 28) 0.000010( 44) 13 H 0.000010( 13) -0.000006( 29) -0.000002( 45) 14 C 0.000003( 14) -0.000025( 30) 0.000022( 46) 15 H -0.000005( 15) -0.000003( 31) -0.000009( 47) 16 H -0.000001( 16) -0.000003( 32) -0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000068690 RMS 0.000020108 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 --- 0.00056 0.00108 0.00180 0.00660 0.01077 Eigenvalues --- 0.01654 0.02254 0.03030 0.03688 0.05750 Eigenvalues --- 0.06032 0.06256 0.06324 0.07027 0.07824 Eigenvalues --- 0.08175 0.09527 0.10601 0.12171 0.13456 Eigenvalues --- 0.14470 0.16408 0.18946 0.20734 0.21762 Eigenvalues --- 0.24628 0.27715 0.28682 0.35767 0.44957 Eigenvalues --- 0.54288 0.62346 0.72408 0.78407 0.82929 Eigenvalues --- 0.83798 0.90114 0.95389 1.05451 1.06506 Eigenvalues --- 1.69584 1.70261 Angle between quadratic step and forces= 74.34 degrees. Linear search not attempted -- first point. TrRot= -0.000021 0.000031 -0.000035 0.000001 0.000010 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.23931 0.00001 0.00000 -0.00007 -0.00009 -1.23941 Y1 2.06110 0.00003 0.00000 0.00009 0.00011 2.06122 Z1 -0.39033 -0.00002 0.00000 -0.00005 -0.00007 -0.39040 X2 -0.48095 0.00001 0.00000 -0.00004 -0.00009 -0.48104 Y2 2.61651 0.00000 0.00000 -0.00013 -0.00010 2.61641 Z2 -2.21391 0.00000 0.00000 -0.00012 -0.00015 -2.21406 X3 -2.01580 -0.00001 0.00000 0.00009 0.00007 -2.01573 Y3 3.76269 -0.00001 0.00000 0.00016 0.00019 3.76288 Z3 0.46380 0.00000 0.00000 -0.00010 -0.00012 0.46368 X4 0.95798 -0.00001 0.00000 0.00000 -0.00001 0.95797 Y4 1.08420 -0.00002 0.00000 0.00000 0.00003 1.08423 Z4 1.26781 0.00005 0.00000 -0.00009 -0.00014 1.26767 X5 2.16887 -0.00001 0.00000 -0.00008 -0.00009 2.16878 Y5 2.66540 0.00000 0.00000 0.00012 0.00015 2.66555 Z5 1.75103 -0.00001 0.00000 -0.00036 -0.00041 1.75061 X6 0.20922 0.00000 0.00000 0.00009 0.00009 0.20931 Y6 0.33924 0.00001 0.00000 0.00019 0.00022 0.33946 Z6 3.02609 0.00000 0.00000 -0.00001 -0.00005 3.02605 X7 2.50311 0.00001 0.00000 0.00017 0.00015 2.50326 Y7 -0.90746 0.00001 0.00000 -0.00005 -0.00002 -0.90748 Z7 -0.07197 -0.00007 0.00000 -0.00005 -0.00011 -0.07208 X8 1.48377 0.00000 0.00000 0.00053 0.00051 1.48428 Y8 -2.54874 -0.00001 0.00000 -0.00083 -0.00079 -2.54954 Z8 -0.69766 0.00003 0.00000 0.00140 0.00135 -0.69632 X9 4.94086 0.00000 0.00000 0.00012 0.00010 4.94096 Y9 -0.71830 0.00002 0.00000 0.00013 0.00017 -0.71812 Z9 -0.52980 -0.00005 0.00000 -0.00024 -0.00032 -0.53012 X10 5.95957 0.00000 0.00000 0.00044 0.00041 5.95998 Y10 -2.17339 -0.00001 0.00000 -0.00057 -0.00053 -2.17392 Z10 -1.50961 0.00003 0.00000 0.00115 0.00106 -1.50855 X11 6.02280 0.00001 0.00000 0.00004 0.00001 6.02281 Y11 0.89804 -0.00001 0.00000 0.00030 0.00034 0.89838 Z11 0.05522 0.00002 0.00000 -0.00050 -0.00059 0.05463 X12 -3.39822 -0.00003 0.00000 -0.00042 -0.00045 -3.39868 Y12 0.22643 0.00003 0.00000 0.00035 0.00037 0.22680 Z12 -0.80972 0.00001 0.00000 0.00035 0.00035 -0.80937 X13 -4.69337 0.00001 0.00000 -0.00081 -0.00086 -4.69422 Y13 0.78558 -0.00001 0.00000 0.00080 0.00083 0.78641 Z13 -2.27627 0.00000 0.00000 0.00089 0.00090 -2.27538 X14 -3.85213 0.00000 0.00000 -0.00002 -0.00003 -3.85216 Y14 -1.87522 -0.00002 0.00000 -0.00018 -0.00016 -1.87538 Z14 0.44236 0.00002 0.00000 -0.00032 -0.00031 0.44204 X15 -2.65541 -0.00001 0.00000 0.00048 0.00048 -2.65493 Y15 -2.55037 0.00000 0.00000 -0.00091 -0.00088 -2.55125 Z15 1.93285 -0.00001 0.00000 -0.00108 -0.00109 1.93176 X16 -5.47244 0.00000 0.00000 -0.00019 -0.00020 -5.47264 Y16 -3.01947 0.00000 0.00000 0.00004 0.00006 -3.01941 Z16 0.01840 -0.00001 0.00000 -0.00031 -0.00029 0.01810 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-6.099255D-08 Optimization completed. -- Stationary point found. 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:05:00 2015.