Entering Link 1 = C:\G03W\l1.exe PID= 2116. 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\Gauche\Gauche6\react_guache6_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 0.9572 -1.09385 -0.09338 H 0.87183 -1.54655 -1.07904 H 1.51119 -1.80325 0.51697 C -0.45585 -0.93046 0.50485 H -0.85164 -1.92832 0.68036 H -0.39994 -0.4355 1.46767 C -1.41218 -0.19862 -0.40941 H -1.36743 -0.4851 -1.44647 C -2.28615 0.70614 -0.02179 H -2.36406 1.0181 1.00405 H -2.96134 1.17291 -0.71322 C 1.78689 0.16616 -0.2098 H 2.76428 0.0092 -0.63447 C 1.44288 1.38104 0.16052 H 0.48123 1.60898 0.57256 H 2.11913 2.20702 0.04566 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 0.957197 -1.093848 -0.093378 2 1 0 0.871829 -1.546546 -1.079045 3 1 0 1.511193 -1.803252 0.516969 4 6 0 -0.455852 -0.930457 0.504846 5 1 0 -0.851645 -1.928324 0.680362 6 1 0 -0.399938 -0.435503 1.467674 7 6 0 -1.412177 -0.198624 -0.409415 8 1 0 -1.367428 -0.485104 -1.446471 9 6 0 -2.286152 0.706144 -0.021788 10 1 0 -2.364060 1.018097 1.004049 11 1 0 -2.961337 1.172907 -0.713216 12 6 0 1.786894 0.166164 -0.209803 13 1 0 2.764281 0.009195 -0.634475 14 6 0 1.442881 1.381044 0.160524 15 1 0 0.481227 1.608977 0.572565 16 1 0 2.119131 2.207016 0.045662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088008 0.000000 3 H 1.087515 1.738374 0.000000 4 C 1.543139 2.156621 2.152019 0.000000 5 H 2.137038 2.492314 2.371780 1.087749 0.000000 6 H 2.170741 3.055746 2.535152 1.084040 1.747116 7 C 2.552497 2.735321 3.461085 1.511956 2.119828 8 H 2.757773 2.505181 3.725462 2.199306 2.621514 9 C 3.710041 4.020603 4.583356 2.511135 3.080786 10 H 4.086002 4.624679 4.818179 2.772602 3.327698 11 H 4.569167 4.714065 5.511297 3.490740 4.001311 12 C 1.513136 2.127510 2.117264 2.596769 3.484416 13 H 2.185187 2.489848 2.486165 3.542634 4.307864 14 C 2.534846 3.230080 3.204912 3.011110 4.060419 15 H 2.824056 3.582975 3.564720 2.707660 3.781622 16 H 3.502160 4.112172 4.083378 4.084743 5.131217 6 7 8 9 10 6 H 0.000000 7 C 2.145740 0.000000 8 H 3.070951 1.076829 0.000000 9 C 2.660762 1.316317 2.071919 0.000000 10 H 2.487103 2.093889 3.042686 1.075047 0.000000 11 H 3.728810 2.091240 2.413961 1.073227 1.824748 12 C 2.821021 3.225984 3.450108 4.112983 4.407907 13 H 3.824795 4.187677 4.239656 5.134977 5.477456 14 C 2.899045 3.312332 3.736681 3.793998 3.916129 15 H 2.399493 2.795833 3.446622 2.970984 2.937852 16 H 3.918001 4.297015 4.650814 4.654427 4.736142 11 12 13 14 15 11 H 0.000000 12 C 4.879821 0.000000 13 H 5.843211 1.077159 0.000000 14 C 4.494873 1.315835 2.063998 0.000000 15 H 3.700626 2.097278 3.037858 1.070752 0.000000 16 H 5.239889 2.083440 2.389398 1.073656 1.821540 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 0.957197 -1.093848 -0.093378 2 1 0 0.871829 -1.546546 -1.079045 3 1 0 1.511193 -1.803252 0.516969 4 6 0 -0.455852 -0.930457 0.504846 5 1 0 -0.851644 -1.928324 0.680362 6 1 0 -0.399938 -0.435503 1.467674 7 6 0 -1.412177 -0.198624 -0.409415 8 1 0 -1.367428 -0.485104 -1.446471 9 6 0 -2.286152 0.706144 -0.021788 10 1 0 -2.364060 1.018097 1.004049 11 1 0 -2.961337 1.172907 -0.713216 12 6 0 1.786894 0.166164 -0.209803 13 1 0 2.764281 0.009195 -0.634475 14 6 0 1.442881 1.381044 0.160524 15 1 0 0.481227 1.608977 0.572565 16 1 0 2.119131 2.207016 0.045662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996002 2.3985034 1.8685955 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 220.9210476399 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) = -231.689160201 A.U. after 12 cycles Convg = 0.4223D-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= 7.78D-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. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.15 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50951 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02561 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29958 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48263 1.57860 1.63414 1.67197 Alpha virt. eigenvalues -- 1.73036 1.77556 2.02163 2.05145 2.26908 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439349 0.382862 0.388652 0.254143 -0.046786 -0.039269 2 H 0.382862 0.519212 -0.029125 -0.043159 -0.000899 0.003139 3 H 0.388652 -0.029125 0.507675 -0.040386 -0.002448 -0.001615 4 C 0.254143 -0.043159 -0.040386 5.445793 0.388920 0.390943 5 H -0.046786 -0.000899 -0.002448 0.388920 0.501114 -0.023218 6 H -0.039269 0.003139 -0.001615 0.390943 -0.023218 0.491479 7 C -0.084694 -0.002434 0.003671 0.264611 -0.050414 -0.049045 8 H -0.000976 0.002456 -0.000016 -0.040460 0.000518 0.002112 9 C 0.001826 0.000102 -0.000045 -0.079094 -0.000594 0.001949 10 H 0.000025 0.000003 0.000000 -0.001588 0.000127 0.002022 11 H -0.000067 0.000000 0.000000 0.002574 -0.000071 0.000043 12 C 0.263894 -0.049251 -0.050226 -0.071122 0.003429 -0.001167 13 H -0.042545 -0.000601 -0.000553 0.002197 -0.000030 0.000004 14 C -0.069263 0.001096 0.000786 -0.002009 -0.000061 0.001617 15 H -0.003630 0.000062 0.000054 -0.001657 0.000124 0.000411 16 H 0.002569 -0.000053 -0.000055 -0.000003 0.000000 -0.000025 7 8 9 10 11 12 1 C -0.084694 -0.000976 0.001826 0.000025 -0.000067 0.263894 2 H -0.002434 0.002456 0.000102 0.000003 0.000000 -0.049251 3 H 0.003671 -0.000016 -0.000045 0.000000 0.000000 -0.050226 4 C 0.264611 -0.040460 -0.079094 -0.001588 0.002574 -0.071122 5 H -0.050414 0.000518 -0.000594 0.000127 -0.000071 0.003429 6 H -0.049045 0.002112 0.001949 0.002022 0.000043 -0.001167 7 C 5.271392 0.398273 0.546557 -0.055822 -0.050908 0.004361 8 H 0.398273 0.456241 -0.039818 0.002297 -0.002193 0.000289 9 C 0.546557 -0.039818 5.197733 0.400339 0.396764 0.000093 10 H -0.055822 0.002297 0.400339 0.472049 -0.021718 -0.000004 11 H -0.050908 -0.002193 0.396764 -0.021718 0.465352 0.000000 12 C 0.004361 0.000289 0.000093 -0.000004 0.000000 5.253993 13 H -0.000058 -0.000009 0.000000 0.000000 0.000000 0.404303 14 C -0.003299 -0.000007 -0.001603 -0.000025 0.000009 0.547555 15 H 0.001550 0.000087 0.002510 0.000276 0.000011 -0.048623 16 H 0.000031 0.000000 0.000015 0.000000 0.000000 -0.052785 13 14 15 16 1 C -0.042545 -0.069263 -0.003630 0.002569 2 H -0.000601 0.001096 0.000062 -0.000053 3 H -0.000553 0.000786 0.000054 -0.000055 4 C 0.002197 -0.002009 -0.001657 -0.000003 5 H -0.000030 -0.000061 0.000124 0.000000 6 H 0.000004 0.001617 0.000411 -0.000025 7 C -0.000058 -0.003299 0.001550 0.000031 8 H -0.000009 -0.000007 0.000087 0.000000 9 C 0.000000 -0.001603 0.002510 0.000015 10 H 0.000000 -0.000025 0.000276 0.000000 11 H 0.000000 0.000009 0.000011 0.000000 12 C 0.404303 0.547555 -0.048623 -0.052785 13 H 0.466371 -0.045008 0.002184 -0.002799 14 C -0.045008 5.207969 0.394867 0.396975 15 H 0.002184 0.394867 0.450774 -0.021076 16 H -0.002799 0.396975 -0.021076 0.469751 Mulliken atomic charges: 1 1 C -0.446091 2 H 0.216589 3 H 0.223631 4 C -0.469704 5 H 0.230287 6 H 0.220623 7 C -0.193771 8 H 0.221207 9 C -0.426733 10 H 0.202019 11 H 0.210202 12 C -0.204738 13 H 0.216545 14 C -0.429599 15 H 0.222077 16 H 0.207456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005871 2 H 0.000000 3 H 0.000000 4 C -0.018794 5 H 0.000000 6 H 0.000000 7 C 0.027436 8 H 0.000000 9 C -0.014512 10 H 0.000000 11 H 0.000000 12 C 0.011807 13 H 0.000000 14 C -0.000066 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.109602 2 H -0.026956 3 H -0.038449 4 C 0.068954 5 H -0.032920 6 H -0.013155 7 C 0.030034 8 H 0.014849 9 C -0.145875 10 H 0.038392 11 H 0.032495 12 C 0.033241 13 H -0.002244 14 C -0.150397 15 H 0.054275 16 H 0.028155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044197 2 H 0.000000 3 H 0.000000 4 C 0.022879 5 H 0.000000 6 H 0.000000 7 C 0.044883 8 H 0.000000 9 C -0.074989 10 H 0.000000 11 H 0.000000 12 C 0.030997 13 H 0.000000 14 C -0.067966 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 702.2667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0982 YY= -37.8972 ZZ= -38.9861 XY= -1.4897 XZ= -0.7026 YZ= 0.9617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7633 ZZ= -0.3256 XY= -1.4897 XZ= -0.7026 YZ= 0.9617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2940 YYY= 0.1512 ZZZ= -0.6329 XYY= 1.6966 XXY= 5.1653 XXZ= -4.5763 XZZ= -4.3004 YZZ= -1.6717 YYZ= 1.5569 XYZ= -0.5761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4228 YYYY= -260.9300 ZZZZ= -88.6408 XXXY= -16.2463 XXXZ= -5.1104 YYYX= 5.9777 YYYZ= 0.4070 ZZZX= -0.1251 ZZZY= 3.3076 XXYY= -137.9771 XXZZ= -116.5452 YYZZ= -60.3693 XXYZ= -2.5645 YYXZ= 0.1680 ZZXY= -5.1092 N-N= 2.209210476399D+02 E-N=-9.800712216682D+02 KE= 2.312719059797D+02 Exact polarizability: 58.789 -11.917 64.434 -4.184 6.644 42.235 Approx polarizability: 45.752 -11.667 56.411 -4.623 7.944 38.996 Full mass-weighted force constant matrix: Low frequencies --- -1.8856 -1.2547 -0.0012 -0.0012 -0.0006 1.2525 Low frequencies --- 87.2756 121.7187 142.2621 Diagonal vibrational polarizability: 2.6995086 1.9784852 2.7247974 Diagonal vibrational hyperpolarizability: -37.0205600 6.4631665 13.2917876 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 -- 87.2756 121.7187 142.2621 Red. masses -- 2.0897 2.2584 2.0729 Frc consts -- 0.0094 0.0197 0.0247 IR Inten -- 0.0170 0.2701 0.1258 Raman Activ -- 9.9494 5.9558 6.5274 Depolar (P) -- 0.7220 0.7495 0.7441 Depolar (U) -- 0.8386 0.8568 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.02 -0.02 -0.02 0.03 -0.06 0.10 2 1 0.05 -0.01 0.02 0.07 0.07 -0.07 0.11 -0.24 0.18 3 1 -0.05 -0.04 0.06 0.00 -0.07 -0.06 0.07 0.11 0.26 4 6 -0.01 0.04 -0.04 -0.01 -0.10 -0.05 -0.01 -0.07 0.00 5 1 -0.07 0.05 -0.12 0.00 -0.12 -0.15 -0.07 -0.07 -0.15 6 1 -0.02 -0.03 0.00 -0.03 -0.18 -0.01 -0.08 -0.17 0.06 7 6 0.06 0.15 -0.02 0.00 -0.02 0.01 0.14 0.10 -0.02 8 1 0.29 0.44 -0.10 -0.12 -0.05 0.01 0.31 0.30 -0.07 9 6 -0.15 -0.10 0.08 0.15 0.10 0.06 0.08 0.03 0.01 10 1 -0.38 -0.40 0.15 0.28 0.13 0.06 -0.08 -0.17 0.06 11 1 -0.11 -0.02 0.09 0.14 0.17 0.11 0.21 0.18 -0.01 12 6 0.07 -0.05 0.07 0.01 0.00 0.14 -0.11 0.02 -0.11 13 1 0.15 -0.12 0.27 0.16 -0.01 0.48 -0.20 0.11 -0.35 14 6 0.03 -0.01 -0.12 -0.16 0.03 -0.13 -0.13 -0.02 0.00 15 1 -0.05 0.05 -0.32 -0.31 0.05 -0.49 -0.04 -0.11 0.25 16 1 0.06 -0.03 -0.07 -0.16 0.04 -0.01 -0.23 0.04 -0.16 4 5 6 A A A Frequencies -- 270.8803 348.1901 460.7993 Red. masses -- 2.3386 2.0304 2.2010 Frc consts -- 0.1011 0.1450 0.2754 IR Inten -- 0.1327 0.2494 0.2516 Raman Activ -- 2.4296 2.3205 4.9748 Depolar (P) -- 0.7072 0.7177 0.3341 Depolar (U) -- 0.8285 0.8357 0.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.12 0.10 -0.03 0.06 -0.11 -0.01 -0.01 2 1 0.21 -0.13 0.18 0.25 -0.25 0.15 -0.15 0.04 -0.03 3 1 -0.02 0.19 0.32 -0.01 0.10 0.32 -0.09 -0.03 -0.06 4 6 -0.11 -0.12 -0.10 0.04 0.13 -0.11 -0.02 0.09 0.00 5 1 -0.03 -0.19 -0.31 0.02 0.17 0.05 -0.07 0.18 0.35 6 1 -0.30 -0.26 -0.01 0.03 0.26 -0.17 0.03 0.41 -0.17 7 6 -0.10 -0.06 -0.06 -0.08 0.02 -0.10 0.08 -0.05 -0.15 8 1 -0.21 -0.03 -0.07 -0.33 -0.12 -0.07 0.11 0.02 -0.16 9 6 0.01 -0.01 0.07 -0.02 0.01 0.07 0.14 -0.11 0.07 10 1 0.15 -0.06 0.10 0.28 0.09 0.07 0.32 -0.36 0.16 11 1 -0.03 0.09 0.18 -0.27 -0.08 0.26 0.05 0.08 0.29 12 6 0.01 0.05 0.00 0.07 -0.03 -0.02 -0.12 -0.01 0.04 13 1 -0.05 -0.05 -0.09 0.07 0.06 -0.05 -0.11 -0.06 0.08 14 6 0.17 0.10 -0.04 -0.08 -0.10 0.03 0.02 0.05 0.01 15 1 0.24 0.23 0.06 -0.11 -0.26 0.06 0.04 0.23 -0.03 16 1 0.25 0.02 -0.18 -0.22 0.02 0.06 0.16 -0.07 0.01 7 8 9 A A A Frequencies -- 612.0002 619.2359 685.2319 Red. masses -- 1.4240 1.6343 1.5207 Frc consts -- 0.3143 0.3692 0.4207 IR Inten -- 10.5935 5.2425 10.7609 Raman Activ -- 12.1569 0.1721 15.0949 Depolar (P) -- 0.7140 0.6655 0.6791 Depolar (U) -- 0.8331 0.7991 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 -0.03 0.10 0.00 -0.08 0.10 0.03 2 1 0.18 -0.38 0.09 -0.05 -0.12 0.10 -0.18 0.05 0.06 3 1 0.09 0.22 0.24 -0.01 0.23 0.13 -0.06 0.08 0.00 4 6 0.06 -0.02 -0.03 -0.07 0.00 0.05 -0.02 0.04 0.01 5 1 -0.02 0.03 0.05 0.09 -0.05 0.10 -0.06 -0.03 -0.41 6 1 0.20 0.02 -0.06 -0.13 0.06 0.02 -0.22 -0.28 0.18 7 6 0.01 0.03 0.04 -0.05 -0.07 -0.01 0.12 0.05 0.00 8 1 -0.04 -0.01 0.05 0.18 0.13 -0.05 -0.07 -0.24 0.08 9 6 -0.03 0.02 -0.01 0.04 0.00 0.00 0.03 -0.06 0.00 10 1 -0.06 0.13 -0.04 -0.12 -0.26 0.07 0.27 0.19 -0.06 11 1 -0.05 -0.11 -0.07 0.29 0.33 -0.02 -0.31 -0.44 0.09 12 6 -0.12 0.01 -0.06 0.09 0.03 -0.13 0.00 -0.01 -0.06 13 1 0.02 -0.02 0.29 0.20 -0.06 0.15 0.04 -0.10 0.07 14 6 0.02 0.04 0.03 0.00 -0.06 0.02 0.00 -0.04 0.00 15 1 -0.06 0.28 -0.29 -0.17 -0.25 -0.28 -0.07 -0.10 -0.13 16 1 0.33 -0.16 0.43 -0.02 0.02 0.49 0.02 -0.03 0.22 10 11 12 A A A Frequencies -- 856.4803 921.6341 1047.2609 Red. masses -- 2.6873 2.1852 1.7585 Frc consts -- 1.1614 1.0936 1.1363 IR Inten -- 4.0050 0.2013 2.7774 Raman Activ -- 15.8792 4.3046 1.8170 Depolar (P) -- 0.2095 0.6814 0.6957 Depolar (U) -- 0.3464 0.8105 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.00 0.13 0.07 0.07 0.06 -0.13 0.01 2 1 0.17 0.06 0.05 -0.17 0.29 -0.01 -0.21 -0.06 0.00 3 1 -0.18 0.27 0.20 0.35 -0.07 -0.29 -0.08 -0.28 -0.06 4 6 0.12 0.10 -0.14 0.11 -0.03 0.12 -0.02 0.19 -0.02 5 1 0.37 -0.02 -0.24 0.22 -0.11 -0.09 -0.03 0.09 -0.51 6 1 0.08 -0.05 -0.06 -0.13 -0.13 0.18 -0.27 -0.22 0.20 7 6 -0.02 -0.08 0.10 -0.08 0.03 -0.13 -0.03 -0.06 0.04 8 1 0.05 0.08 0.05 -0.02 0.00 -0.12 0.04 -0.14 0.07 9 6 0.03 -0.02 0.01 -0.07 0.06 -0.03 0.01 -0.05 0.01 10 1 -0.24 -0.02 -0.01 0.17 -0.15 0.05 -0.01 -0.09 0.02 11 1 0.34 0.11 -0.21 -0.19 0.27 0.23 0.31 0.26 -0.08 12 6 -0.12 -0.11 0.08 -0.11 -0.05 -0.03 0.01 0.02 -0.03 13 1 -0.17 -0.18 -0.01 -0.06 -0.03 0.07 0.07 0.25 0.03 14 6 -0.02 -0.11 -0.01 -0.02 -0.07 -0.01 -0.03 0.03 0.00 15 1 0.07 0.08 0.09 0.01 0.17 -0.09 0.03 0.23 0.05 16 1 0.08 -0.23 -0.27 0.25 -0.27 0.10 0.16 -0.10 0.08 13 14 15 A A A Frequencies -- 1071.8666 1088.1043 1107.2457 Red. masses -- 1.4132 2.3237 1.2684 Frc consts -- 0.9566 1.6209 0.9162 IR Inten -- 0.9484 3.5547 78.9066 Raman Activ -- 1.5895 6.4525 2.4969 Depolar (P) -- 0.4026 0.7311 0.7456 Depolar (U) -- 0.5741 0.8446 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.09 -0.15 -0.07 0.15 -0.01 -0.02 0.03 2 1 -0.06 0.33 -0.05 -0.39 0.10 0.09 -0.10 0.02 0.02 3 1 0.16 -0.19 -0.23 -0.16 -0.27 -0.07 -0.04 -0.08 -0.02 4 6 -0.07 -0.02 -0.07 0.21 -0.03 -0.08 0.03 0.01 -0.02 5 1 -0.10 0.04 0.17 0.22 -0.03 -0.07 0.05 -0.01 -0.07 6 1 -0.25 0.27 -0.20 0.16 -0.07 -0.06 0.00 -0.02 0.00 7 6 0.02 -0.01 0.02 -0.03 -0.01 -0.03 -0.02 -0.02 0.00 8 1 -0.19 0.20 -0.05 -0.09 0.16 -0.09 -0.22 -0.20 0.04 9 6 0.04 -0.02 0.07 -0.05 -0.01 0.02 0.09 0.10 -0.02 10 1 -0.28 0.26 -0.05 0.03 0.19 -0.04 -0.53 -0.54 0.13 11 1 0.17 -0.31 -0.26 0.16 0.16 -0.07 -0.25 -0.28 0.05 12 6 -0.03 0.00 -0.04 0.00 0.03 -0.03 0.00 0.01 -0.01 13 1 -0.02 0.01 -0.02 -0.04 -0.21 -0.04 -0.05 0.01 -0.13 14 6 -0.02 -0.02 -0.03 0.04 0.09 -0.03 0.02 0.01 0.05 15 1 0.01 0.03 0.00 -0.05 -0.27 0.00 -0.11 0.04 -0.28 16 1 0.15 -0.12 0.25 -0.15 0.29 0.38 -0.06 0.05 -0.09 16 17 18 A A A Frequencies -- 1114.5004 1162.6209 1167.7696 Red. masses -- 1.2520 1.2148 1.1737 Frc consts -- 0.9162 0.9674 0.9430 IR Inten -- 73.7707 1.7787 1.9151 Raman Activ -- 2.5625 4.9915 3.3340 Depolar (P) -- 0.7006 0.6823 0.7406 Depolar (U) -- 0.8239 0.8112 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 2 1 0.03 -0.04 0.00 -0.14 -0.09 0.04 0.11 0.02 -0.03 3 1 -0.04 0.03 0.04 -0.04 -0.03 0.01 -0.11 -0.03 0.05 4 6 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.01 0.00 5 1 0.02 -0.01 0.01 0.15 -0.04 -0.03 0.01 0.00 0.00 6 1 0.05 -0.02 0.01 -0.12 -0.02 0.03 0.05 -0.03 0.02 7 6 -0.01 0.00 0.00 -0.07 -0.08 0.01 -0.02 -0.03 0.02 8 1 -0.03 -0.09 0.03 0.45 0.55 -0.14 0.24 0.13 -0.01 9 6 0.03 0.04 -0.02 0.05 0.05 0.00 0.01 0.02 -0.02 10 1 -0.16 -0.24 0.05 0.08 0.16 -0.04 0.12 0.00 0.00 11 1 -0.15 -0.10 0.07 -0.30 -0.38 0.05 -0.15 -0.06 0.08 12 6 0.01 0.00 0.02 0.01 0.01 -0.03 0.04 -0.02 0.09 13 1 0.11 -0.04 0.25 0.12 0.06 0.21 -0.26 0.14 -0.67 14 6 -0.05 0.02 -0.12 -0.01 0.00 0.03 -0.03 0.01 -0.05 15 1 0.27 -0.12 0.71 0.03 0.09 0.06 -0.07 0.05 -0.18 16 1 0.14 -0.07 0.38 -0.02 -0.02 -0.19 0.20 -0.10 0.45 19 20 21 A A A Frequencies -- 1222.9255 1258.9513 1374.0969 Red. masses -- 1.4719 1.6955 1.2670 Frc consts -- 1.2970 1.5833 1.4095 IR Inten -- 2.7788 4.0997 0.0859 Raman Activ -- 1.3148 1.0862 10.6586 Depolar (P) -- 0.5485 0.3302 0.6951 Depolar (U) -- 0.7084 0.4964 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.01 -0.02 0.02 0.11 -0.03 0.01 0.03 2 1 -0.29 -0.22 0.12 0.05 0.30 -0.03 0.36 0.25 -0.11 3 1 -0.19 0.03 0.10 -0.26 -0.25 -0.01 -0.12 -0.05 0.04 4 6 0.04 -0.06 0.03 -0.02 -0.05 -0.11 0.01 0.02 0.06 5 1 0.22 -0.12 0.09 -0.09 0.02 0.14 -0.40 0.15 -0.12 6 1 -0.05 0.04 -0.01 0.28 0.07 -0.19 0.57 -0.30 0.19 7 6 0.02 0.04 -0.07 0.03 0.00 0.11 -0.06 -0.01 -0.08 8 1 -0.30 0.01 -0.08 0.27 -0.18 0.17 -0.03 0.09 -0.11 9 6 -0.01 -0.01 0.04 -0.04 0.02 -0.07 0.04 -0.02 0.04 10 1 -0.13 0.13 -0.02 0.26 -0.20 0.03 -0.11 0.07 -0.01 11 1 0.12 -0.04 -0.11 -0.19 0.21 0.21 0.13 -0.15 -0.14 12 6 0.11 0.02 0.00 0.04 0.03 -0.09 0.02 0.02 -0.04 13 1 0.13 0.40 -0.10 0.16 0.16 0.14 0.04 0.00 0.03 14 6 -0.08 -0.04 0.01 -0.04 -0.04 0.03 -0.02 -0.02 0.01 15 1 0.05 0.41 0.06 0.01 0.24 -0.01 0.00 0.06 0.00 16 1 0.24 -0.31 -0.14 0.14 -0.20 -0.10 0.06 -0.09 -0.03 22 23 24 A A A Frequencies -- 1404.6463 1467.4055 1479.0977 Red. masses -- 1.1779 1.2638 1.2540 Frc consts -- 1.3693 1.6033 1.6164 IR Inten -- 1.7257 0.1611 2.8007 Raman Activ -- 8.1120 22.4457 17.2543 Depolar (P) -- 0.4985 0.4655 0.5323 Depolar (U) -- 0.6654 0.6353 0.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.02 2 1 0.29 0.14 -0.11 0.05 -0.01 -0.01 0.24 0.04 -0.07 3 1 -0.56 -0.32 0.17 0.07 0.02 -0.05 -0.06 -0.05 0.00 4 6 -0.05 0.01 0.04 0.01 -0.01 -0.02 0.03 0.00 0.02 5 1 0.57 -0.22 0.09 0.03 -0.02 -0.01 0.01 0.00 -0.01 6 1 -0.01 -0.02 0.06 -0.08 0.05 -0.05 -0.25 0.06 0.01 7 6 0.02 0.03 -0.03 0.01 -0.02 -0.09 0.01 0.00 0.01 8 1 -0.04 -0.04 -0.02 0.64 -0.58 0.09 -0.08 0.07 -0.01 9 6 0.00 0.00 0.02 -0.03 0.05 0.10 0.00 0.00 -0.01 10 1 -0.03 0.07 -0.01 -0.33 0.31 0.01 0.01 -0.01 0.00 11 1 0.00 -0.05 -0.02 -0.01 0.01 0.02 -0.02 0.03 0.02 12 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.08 -0.01 -0.04 13 1 0.00 0.05 0.07 0.00 -0.06 -0.01 -0.07 -0.80 -0.11 14 6 0.03 0.02 0.00 -0.01 0.00 0.00 -0.09 0.05 0.05 15 1 -0.01 -0.07 -0.04 0.00 0.04 0.01 0.00 0.41 0.07 16 1 -0.05 0.09 0.06 0.01 -0.01 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1493.9596 1528.2921 1614.3416 Red. masses -- 1.2901 1.3881 1.2012 Frc consts -- 1.6964 1.9103 1.8445 IR Inten -- 1.5939 1.7758 0.9899 Raman Activ -- 9.1207 4.7206 8.6558 Depolar (P) -- 0.4533 0.5870 0.6299 Depolar (U) -- 0.6238 0.7398 0.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 -0.13 -0.09 0.04 0.02 -0.03 -0.01 2 1 -0.45 -0.17 0.15 0.41 0.22 -0.15 -0.15 0.10 -0.04 3 1 0.17 0.00 -0.09 0.56 0.26 -0.16 -0.01 0.08 0.13 4 6 -0.12 0.03 -0.04 -0.04 0.06 -0.01 -0.03 0.02 -0.01 5 1 0.32 -0.13 0.02 0.51 -0.16 0.01 0.04 0.00 0.01 6 1 0.63 -0.15 0.01 0.02 -0.06 0.04 0.12 -0.09 0.04 7 6 -0.01 0.02 -0.01 0.01 0.02 0.01 0.07 -0.07 0.00 8 1 0.06 -0.06 0.01 -0.05 0.02 0.01 -0.16 0.14 -0.07 9 6 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 10 1 0.06 -0.02 0.01 0.06 -0.05 0.01 -0.35 0.30 -0.13 11 1 0.05 -0.10 -0.08 0.01 -0.03 -0.03 -0.23 0.30 0.40 12 6 0.02 -0.03 0.01 0.03 0.03 0.00 0.00 0.07 0.01 13 1 -0.05 -0.30 -0.06 0.05 0.11 -0.01 -0.05 -0.18 -0.01 14 6 -0.02 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 15 1 0.00 0.15 0.03 0.00 0.00 0.00 -0.09 -0.33 -0.02 16 1 -0.05 0.06 0.02 0.05 -0.07 -0.03 0.27 -0.26 -0.15 28 29 30 A A A Frequencies -- 1615.7672 1645.5888 1651.4716 Red. masses -- 1.1773 1.0872 1.0810 Frc consts -- 1.8108 1.7347 1.7371 IR Inten -- 2.6464 4.8192 15.8631 Raman Activ -- 18.8869 18.4382 12.4350 Depolar (P) -- 0.5476 0.6458 0.7451 Depolar (U) -- 0.7076 0.7848 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 -0.06 -0.02 0.02 -0.02 -0.01 2 1 -0.09 -0.01 -0.01 -0.31 0.48 -0.22 -0.17 0.24 -0.10 3 1 -0.08 -0.02 0.06 -0.04 0.36 0.49 0.01 0.20 0.23 4 6 0.02 0.00 -0.02 0.00 -0.02 0.03 0.01 0.02 -0.06 5 1 0.03 0.03 0.23 0.01 -0.08 -0.30 -0.04 0.13 0.57 6 1 -0.15 -0.14 0.07 0.06 0.29 -0.14 -0.18 -0.51 0.25 7 6 -0.05 0.05 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 8 1 0.12 -0.12 0.05 0.06 -0.03 0.01 0.00 -0.02 0.00 9 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.26 -0.22 0.09 0.08 -0.06 0.03 -0.04 0.02 -0.01 11 1 0.17 -0.22 -0.30 0.05 -0.07 -0.09 -0.01 0.02 0.03 12 6 0.00 0.09 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 -0.07 -0.22 -0.01 0.00 -0.03 0.00 0.02 0.06 0.00 14 6 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.12 -0.44 -0.03 0.02 0.06 0.01 0.06 0.21 0.00 16 1 0.36 -0.34 -0.20 -0.04 0.02 0.02 -0.15 0.14 0.08 31 32 33 A A A Frequencies -- 1853.1387 1862.1565 3175.5323 Red. masses -- 4.0321 3.9084 1.0613 Frc consts -- 8.1582 7.9851 6.3054 IR Inten -- 7.3337 8.1317 18.2271 Raman Activ -- 17.7388 14.2552 51.3496 Depolar (P) -- 0.1582 0.0861 0.4147 Depolar (U) -- 0.2732 0.1585 0.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.02 -0.05 -0.02 2 1 -0.02 0.03 -0.01 -0.06 -0.17 0.06 0.06 0.24 0.57 3 1 0.01 0.02 0.02 -0.11 -0.16 -0.05 -0.29 0.37 -0.35 4 6 0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 5 1 0.07 -0.03 0.05 0.06 -0.02 -0.01 -0.18 -0.46 0.07 6 1 -0.12 0.09 -0.05 -0.01 0.00 0.00 0.01 0.05 0.08 7 6 -0.27 0.27 0.06 -0.02 0.02 0.00 0.00 0.00 0.00 8 1 0.25 -0.18 0.26 0.02 -0.01 0.02 0.00 0.00 0.00 9 6 0.24 -0.24 -0.09 0.02 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.34 0.24 -0.34 -0.03 0.02 -0.03 0.00 0.00 0.00 11 1 -0.01 0.12 0.47 0.00 0.01 0.03 0.00 0.00 0.00 12 6 0.00 -0.03 -0.01 -0.05 0.36 0.09 0.00 0.00 0.00 13 1 0.02 0.02 -0.01 -0.24 -0.32 0.03 0.05 -0.01 -0.02 14 6 -0.01 0.03 0.01 0.08 -0.32 -0.09 0.00 0.00 0.00 15 1 -0.03 -0.04 -0.01 0.32 0.42 -0.06 0.00 0.00 0.00 16 1 0.04 -0.01 -0.02 -0.42 0.07 0.18 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3188.3143 3202.6709 3242.6624 Red. masses -- 1.0677 1.0966 1.0939 Frc consts -- 6.3946 6.6273 6.7771 IR Inten -- 27.7020 35.0568 18.6605 Raman Activ -- 146.0170 140.8246 35.2965 Depolar (P) -- 0.1284 0.5177 0.6361 Depolar (U) -- 0.2275 0.6822 0.7776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.04 -0.03 0.07 0.00 0.00 -0.02 2 1 0.05 0.24 0.54 -0.03 -0.20 -0.41 0.01 0.07 0.15 3 1 -0.02 0.02 -0.03 -0.41 0.53 -0.45 0.04 -0.05 0.03 4 6 -0.02 -0.04 0.03 -0.01 -0.03 0.00 -0.01 -0.06 -0.06 5 1 0.26 0.67 -0.11 0.13 0.33 -0.06 0.10 0.26 -0.06 6 1 -0.03 -0.17 -0.29 0.00 0.01 0.03 0.05 0.43 0.82 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3299.4494 3303.3906 3314.3729 Red. masses -- 1.0821 1.0656 1.0886 Frc consts -- 6.9405 6.8512 7.0456 IR Inten -- 22.3783 17.7564 4.3172 Raman Activ -- 72.5293 23.4060 117.0501 Depolar (P) -- 0.4965 0.3571 0.1828 Depolar (U) -- 0.6636 0.5262 0.3091 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 -0.01 -0.02 -0.04 0.00 0.01 0.02 0.00 0.01 0.02 3 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 5 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.03 -0.01 6 1 0.00 0.00 0.00 0.01 0.04 0.09 0.00 0.02 0.05 7 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.02 -0.06 8 1 0.00 0.00 0.01 -0.03 0.17 0.61 -0.03 0.20 0.70 9 6 0.00 0.00 0.00 0.03 -0.03 -0.02 -0.02 0.03 0.04 10 1 0.00 0.00 -0.01 -0.03 0.15 0.52 0.04 -0.18 -0.59 11 1 0.00 0.00 0.00 -0.33 0.23 -0.35 0.17 -0.12 0.18 12 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.84 -0.14 -0.37 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.21 -0.25 0.04 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.1237 3384.1048 3412.9411 Red. masses -- 1.0736 1.1133 1.1103 Frc consts -- 7.0273 7.5121 7.6196 IR Inten -- 14.2160 21.9231 15.0590 Raman Activ -- 135.5504 69.0363 33.4766 Depolar (P) -- 0.1472 0.5569 0.7428 Depolar (U) -- 0.2566 0.7154 0.8524 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 -0.01 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.05 -0.17 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 -0.02 0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.05 -0.17 -0.54 0.00 0.00 -0.01 11 1 -0.01 0.01 -0.01 -0.51 0.35 -0.51 0.00 0.00 0.00 12 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.29 0.05 0.13 0.00 0.00 0.00 -0.08 0.02 0.04 14 6 0.00 0.07 0.01 0.00 0.00 0.00 0.09 0.01 -0.03 15 1 0.46 -0.09 -0.20 0.00 0.00 0.00 -0.77 0.19 0.33 16 1 -0.50 -0.61 0.09 0.01 0.01 0.00 -0.31 -0.39 0.05 ------------------- - 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 -- 316.64347 752.44471 965.82764 X 0.99985 -0.01614 -0.00554 Y 0.01620 0.99980 0.01160 Z 0.00535 -0.01169 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27354 0.11511 0.08968 Rotational constants (GHZ): 5.69960 2.39850 1.86860 Zero-point vibrational energy 402025.9 (Joules/Mol) 96.08649 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.57 175.13 204.68 389.74 500.97 (Kelvin) 662.99 880.53 890.94 985.89 1232.28 1326.02 1506.77 1542.18 1565.54 1593.08 1603.52 1672.75 1680.16 1759.51 1811.35 1977.02 2020.97 2111.27 2128.09 2149.47 2198.87 2322.67 2324.73 2367.63 2376.10 2666.25 2679.22 4568.88 4587.27 4607.92 4665.46 4747.17 4752.84 4768.64 4795.62 4868.97 4910.46 Zero-point correction= 0.153124 (Hartree/Particle) Thermal correction to Energy= 0.159926 Thermal correction to Enthalpy= 0.160870 Thermal correction to Gibbs Free Energy= 0.122271 Sum of electronic and zero-point Energies= -231.536037 Sum of electronic and thermal Energies= -231.529234 Sum of electronic and thermal Enthalpies= -231.528290 Sum of electronic and thermal Free Energies= -231.566889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.355 23.334 81.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.934 Vibrational 98.578 17.372 15.176 Vibration 1 0.601 1.958 3.720 Vibration 2 0.609 1.931 3.073 Vibration 3 0.616 1.911 2.773 Vibration 4 0.675 1.727 1.591 Vibration 5 0.726 1.579 1.174 Vibration 6 0.819 1.337 0.764 Vibration 7 0.971 1.006 0.429 Vibration 8 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.574678D-56 -56.240576 -129.498711 Total V=0 0.155321D+15 14.191231 32.676516 Vib (Bot) 0.114501D-68 -68.941192 -158.742960 Vib (Bot) 1 0.235692D+01 0.372344 0.857354 Vib (Bot) 2 0.167826D+01 0.224859 0.517758 Vib (Bot) 3 0.142842D+01 0.154857 0.356572 Vib (Bot) 4 0.713137D+00 -0.146827 -0.338082 Vib (Bot) 5 0.530503D+00 -0.275312 -0.633930 Vib (Bot) 6 0.368871D+00 -0.433125 -0.997308 Vib (Bot) 7 0.240970D+00 -0.618036 -1.423081 Vib (Bot) 8 0.236354D+00 -0.626438 -1.442426 Vib (V=0) 0.309467D+02 1.490614 3.432267 Vib (V=0) 1 0.290937D+01 0.463799 1.067936 Vib (V=0) 2 0.225116D+01 0.352406 0.811445 Vib (V=0) 3 0.201341D+01 0.303931 0.699828 Vib (V=0) 4 0.137096D+01 0.137023 0.315508 Vib (V=0) 5 0.122899D+01 0.089550 0.206197 Vib (V=0) 6 0.112134D+01 0.049738 0.114526 Vib (V=0) 7 0.105504D+01 0.023268 0.053576 Vib (V=0) 8 0.105305D+01 0.022449 0.051690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171719D+06 5.234819 12.053616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001869 -0.000002738 -0.000007094 2 1 0.000004316 -0.000001264 -0.000001817 3 1 -0.000000039 0.000000227 -0.000001582 4 6 0.000004553 0.000004571 0.000005773 5 1 0.000001702 0.000002706 -0.000002599 6 1 -0.000003760 0.000002456 0.000001014 7 6 0.000001536 -0.000005284 -0.000003554 8 1 0.000003177 -0.000002740 0.000001047 9 6 -0.000010048 0.000000166 0.000002833 10 1 0.000000664 0.000000854 0.000000613 11 1 0.000002600 0.000002710 0.000000650 12 6 -0.000001910 -0.000009116 0.000002564 13 1 -0.000000739 -0.000002718 0.000000187 14 6 -0.000000304 0.000013647 0.000001065 15 1 0.000000575 -0.000001818 0.000001419 16 1 -0.000000454 -0.000001660 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013647 RMS 0.000003777 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000003( 17) -0.000007( 33) 2 H 0.000004( 2) -0.000001( 18) -0.000002( 34) 3 H 0.000000( 3) 0.000000( 19) -0.000002( 35) 4 C 0.000005( 4) 0.000005( 20) 0.000006( 36) 5 H 0.000002( 5) 0.000003( 21) -0.000003( 37) 6 H -0.000004( 6) 0.000002( 22) 0.000001( 38) 7 C 0.000002( 7) -0.000005( 23) -0.000004( 39) 8 H 0.000003( 8) -0.000003( 24) 0.000001( 40) 9 C -0.000010( 9) 0.000000( 25) 0.000003( 41) 10 H 0.000001( 10) 0.000001( 26) 0.000001( 42) 11 H 0.000003( 11) 0.000003( 27) 0.000001( 43) 12 C -0.000002( 12) -0.000009( 28) 0.000003( 44) 13 H -0.000001( 13) -0.000003( 29) 0.000000( 45) 14 C 0.000000( 14) 0.000014( 30) 0.000001( 46) 15 H 0.000001( 15) -0.000002( 31) 0.000001( 47) 16 H 0.000000( 16) -0.000002( 32) -0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000013647 RMS 0.000003777 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 --- 0.00061 0.00108 0.00200 0.00649 0.00996 Eigenvalues --- 0.01751 0.02164 0.03133 0.03439 0.05775 Eigenvalues --- 0.06026 0.06215 0.06351 0.07266 0.07721 Eigenvalues --- 0.08375 0.08914 0.11001 0.12490 0.13152 Eigenvalues --- 0.14351 0.15546 0.19639 0.20239 0.21691 Eigenvalues --- 0.25052 0.27613 0.28673 0.35784 0.44454 Eigenvalues --- 0.55335 0.63176 0.70308 0.79409 0.82394 Eigenvalues --- 0.84657 0.88151 0.95192 1.06047 1.06399 Eigenvalues --- 1.69848 1.70726 Angle between quadratic step and forces= 79.79 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000001 0.000001 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.80884 0.00000 0.00000 -0.00004 -0.00004 1.80880 Y1 -2.06707 0.00000 0.00000 0.00004 0.00004 -2.06703 Z1 -0.17646 -0.00001 0.00000 -0.00008 -0.00008 -0.17654 X2 1.64752 0.00000 0.00000 -0.00009 -0.00008 1.64744 Y2 -2.92255 0.00000 0.00000 0.00014 0.00014 -2.92241 Z2 -2.03910 0.00000 0.00000 -0.00012 -0.00012 -2.03922 X3 2.85574 0.00000 0.00000 -0.00006 -0.00005 2.85569 Y3 -3.40765 0.00000 0.00000 -0.00006 -0.00006 -3.40771 Z3 0.97693 0.00000 0.00000 -0.00019 -0.00018 0.97675 X4 -0.86144 0.00000 0.00000 0.00002 0.00002 -0.86141 Y4 -1.75831 0.00000 0.00000 0.00014 0.00013 -1.75817 Z4 0.95402 0.00001 0.00000 0.00004 0.00004 0.95407 X5 -1.60937 0.00000 0.00000 0.00005 0.00005 -1.60932 Y5 -3.64400 0.00000 0.00000 0.00016 0.00016 -3.64385 Z5 1.28570 0.00000 0.00000 0.00019 0.00019 1.28589 X6 -0.75577 0.00000 0.00000 0.00005 0.00005 -0.75573 Y6 -0.82298 0.00000 0.00000 0.00028 0.00028 -0.82270 Z6 2.77350 0.00000 0.00000 -0.00003 -0.00003 2.77347 X7 -2.66863 0.00000 0.00000 -0.00006 -0.00007 -2.66869 Y7 -0.37534 -0.00001 0.00000 -0.00003 -0.00004 -0.37538 Z7 -0.77368 0.00000 0.00000 0.00000 -0.00001 -0.77369 X8 -2.58406 0.00000 0.00000 0.00004 0.00004 -2.58402 Y8 -0.91671 0.00000 0.00000 -0.00009 -0.00009 -0.91681 Z8 -2.73343 0.00000 0.00000 0.00002 0.00001 -2.73342 X9 -4.32020 -0.00001 0.00000 -0.00020 -0.00021 -4.32041 Y9 1.33442 0.00000 0.00000 -0.00014 -0.00014 1.33427 Z9 -0.04117 0.00000 0.00000 -0.00004 -0.00004 -0.04122 X10 -4.46743 0.00000 0.00000 -0.00023 -0.00024 -4.46767 Y10 1.92393 0.00000 0.00000 -0.00011 -0.00012 1.92381 Z10 1.89738 0.00000 0.00000 -0.00005 -0.00005 1.89733 X11 -5.59612 0.00000 0.00000 -0.00019 -0.00019 -5.59631 Y11 2.21647 0.00000 0.00000 -0.00016 -0.00017 2.21630 Z11 -1.34778 0.00000 0.00000 -0.00007 -0.00007 -1.34785 X12 3.37674 0.00000 0.00000 0.00006 0.00005 3.37679 Y12 0.31400 -0.00001 0.00000 -0.00003 -0.00002 0.31398 Z12 -0.39647 0.00000 0.00000 0.00001 0.00002 -0.39645 X13 5.22373 0.00000 0.00000 0.00003 0.00002 5.22376 Y13 0.01738 0.00000 0.00000 -0.00011 -0.00011 0.01727 Z13 -1.19898 0.00000 0.00000 -0.00002 -0.00002 -1.19900 X14 2.72665 0.00000 0.00000 0.00018 0.00018 2.72683 Y14 2.60980 0.00001 0.00000 0.00000 0.00001 2.60980 Z14 0.30335 0.00000 0.00000 0.00008 0.00008 0.30343 X15 0.90939 0.00000 0.00000 0.00022 0.00021 0.90960 Y15 3.04053 0.00000 0.00000 0.00005 0.00005 3.04057 Z15 1.08199 0.00000 0.00000 0.00015 0.00015 1.08215 X16 4.00458 0.00000 0.00000 0.00026 0.00025 4.00483 Y16 4.17066 0.00000 0.00000 -0.00006 -0.00006 4.17060 Z16 0.08629 0.00000 0.00000 0.00009 0.00010 0.08639 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.916854D-09 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,0.9571970687,-1.09384 79713,-0.09337819|H,0.8718291187,-1.5465456813,-1.07904478|H,1.5111925 287,-1.8032523213,0.51696925|C,-0.4558520913,-0.9304566213,0.50484623| H,-0.8516445013,-1.9283242213,0.68036162|H,-0.3999375213,-0.4355028113 ,1.46767364|C,-1.4121772213,-0.1986238213,-0.40941457|H,-1.3674279113, -0.4851040013,-1.44647111|C,-2.2861518613,0.7061435087,-0.02178756|H,- 2.3640601313,1.0180974487,1.00404903|H,-2.9613368913,1.1729065187,-0.7 1321576|C,1.7868938287,0.1661636287,-0.20980255|H,2.7642806387,0.00919 50587,-0.63447474|C,1.4428814087,1.3810440987,0.16052422|H,0.481226708 7,1.6089768687,0.57256491|H,2.1191311687,2.2070162087,0.04566246||Vers ion=IA32W-G03RevC.01|State=1-A|HF=-231.6891602|RMSD=4.223e-009|RMSF=3. 777e-006|Dipole=0.0503542,-0.2044851,-0.0114404|DipoleDeriv=0.0822846, 0.0215629,0.063119,-0.0282049,0.0752346,-0.0024846,0.0213972,0.0129302 ,0.1712853,0.037295,-0.0794384,-0.0237623,-0.024361,-0.0041304,-0.0716 006,0.011674,-0.0909015,-0.1140321,-0.0575342,0.0470359,-0.0568595,0.0 717342,-0.0735254,0.0678569,-0.0559558,0.1089834,0.0157121,0.1008394,0 .0187796,-0.0001663,0.094937,0.0605494,-0.0124561,0.012057,-0.0236288, 0.0454724,-0.0388567,-0.0449289,0.0141478,-0.0569278,-0.1331428,0.0558 522,-0.0274596,0.0583336,0.0732395,0.0222379,0.0347114,-0.0033696,0.03 13382,0.0270586,-0.1028511,-0.0385868,-0.0370784,-0.0887621,-0.022031, -0.1639684,0.0357307,-0.1905387,-0.0010505,0.0610207,0.1491982,-0.0025 562,0.1131831,0.080292,0.0666976,0.0034782,0.0684591,0.0668109,-0.0561 163,-0.0269856,-0.0394675,-0.1025546,-0.2713108,-0.1029237,0.0774275,- 0.1394917,-0.246079,0.0436764,0.0432798,0.0343976,0.0797638,0.1103883, 0.0464517,-0.0333868,0.0631279,0.0999867,-0.0392656,-0.0031305,-0.0616 523,-0.0952001,0.0274206,0.1070902,-0.0743411,0.1279132,0.0777554,0.01 97549,-0.0915083,0.0383817,-0.0076913,0.1096269,0.077818,-0.1172176,0. 0366815,0.1486258,0.0589608,-0.1214859,0.0385797,-0.1585293,-0.126431, -0.0029349,0.101253,-0.0225534,0.0208851,-0.0176141,0.1062686,-0.02269 2,0.0988126,-0.0253314,0.0473592,-0.114799,0.0396885,-0.1193089,0.0186 479,-0.1427041,0.0004294,-0.3065499,-0.0214487,0.0323396,0.0887481,0.0 258028,0.0594973,-0.0166153,0.114268,-0.0159095,0.1247762,-0.007441,-0 .1056516,0.039998,-0.0976048,-0.0591668,-0.0067662,0.0496737,0.0018507 ,0.1510742|Polar=58.7890892,-11.9172104,64.4344077,-4.1840289,6.643960 3,42.2353377|PolarDeriv=5.0583722,0.1648791,-2.5577469,-2.3582119,2.38 24693,0.4987639,-1.4256742,-2.6669212,4.3750411,2.0501943,0.2457654,2. 5894198,-3.9504702,2.8849638,-0.6585489,-0.0947332,5.2528903,3.8177745 ,-1.0739049,-1.3700394,0.4078861,-1.7956307,-0.3561564,-0.0618976,-0.0 351416,0.4473225,-4.2748889,-0.2467306,-3.0022215,-1.5259736,-0.307165 5,-0.4964704,-2.0504904,0.2864667,-3.497232,-6.4773252,3.4464154,-2.78 4099,2.4864349,2.0826854,-0.9857887,0.3714798,-1.0468769,2.9914815,-6. 948449,-0.760415,2.0206066,-0.9303366,1.7424378,-1.0912838,2.0573916,1 .6304282,-3.2340817,2.1604124,-6.6420295,0.8028671,2.2071121,2.0928459 ,-0.9153479,0.0510475,-0.1460316,1.1213654,6.663798,-1.1566175,-1.8219 156,-3.306244,4.0189254,-0.7915131,-1.3198017,-0.3340984,-1.6180589,-3 .7999636,-1.1819063,-3.0362487,-2.072916,0.1400958,0.6318347,-0.191503 8,-1.6733446,-1.4139002,-9.2470007,0.2967345,1.935457,-0.2325378,-0.75 79068,0.352586,1.41833,-0.6673956,-2.3040685,1.4627863,1.1248041,0.834 1762,-0.3090295,1.499216,0.2032871,0.1480715,0.7374815,-0.1666163,0.33 55993,0.401777,1.694941,1.3362369,0.3909043,0.0862483,0.3808515,0.5369 708,0.6663069,6.1697191,10.7659273,-3.8705614,-1.0753503,-2.754791,0.6 420856,0.1995569,1.8952181,3.7464712,-8.2344789,-0.2069704,-0.7104527, 2.3111968,-3.737346,1.2107842,-0.0905499,0.7160548,1.0555272,3.3441896 ,-0.4063108,-0.8140933,0.7111167,-1.1878692,-0.4016068,-0.0852492,-1.6 65006,0.2918446,-0.6278058,-0.1675798,-1.7117864,-1.1440088,-0.2276094 ,0.0043788,-0.6732846,-0.1149591,-1.5943912,-7.2472329,-10.0342456,3.1 089397,1.8396941,3.5297074,-1.4925763,0.3604759,-1.8606551,-3.8148819, 8.5771462,0.0283391,1.1870031,-1.7537843,5.096111,-2.1049314,0.7578467 ,0.4454306,-1.2194243,-2.0488618,-0.7336293,1.169896,-0.8927924,1.4020 852,0.1461883,-0.5376776,1.408382,-1.0092312,1.15347,-0.120576,1.87465 1,1.0719499,0.480392,-0.4669182,1.0786384,-1.698907,2.1606321,6.151201 8,-4.7516936,2.6496634,-1.700299,-2.5869887,0.6396964,-1.1537853,2.361 7205,-2.4935165,2.1195151,0.5353395,-1.5621288,1.1538711,-2.6986767,1. 4025076,-1.0085801,-2.9544777,2.2306287,-2.4231571,-3.0589774,-0.27372 96,3.3683625,1.8112232,-2.0122554,-1.21411,1.4400898,1.9231812,-9.4790 655,-0.3836189,-1.4639813,0.4056053,2.5954077,-2.9340649,-0.3509166,-0 .1639773,-5.8079544,-3.3246686,8.706754,-1.0059537,0.1617675,-2.606896 4,0.634003,1.1081861,-0.658317,1.3198627,-1.4213308,0.1159652,-0.85198 02,-0.1715583,-2.0987731,0.486839,-0.5916685,2.7155298,0.3002721,-1.59 3339,0.6538316,-0.2172437,-5.1236573,-0.6881317,1.9469844,1.187613,-1. 4289819,-2.8134574,7.9471752,0.1061797,1.3885507,-0.165698,-1.2858423, 3.1475997,0.7764368,0.1998602,6.5360338,3.4951515,-5.2865779,0.9880427 ,-0.5899801,1.2137899,-0.6678856,-0.694088,0.1443067,-0.8250957,2.1138 722,-0.2112017,0.7940941,0.1197966,0.4832263,-0.9953648,0.5667362,-1.6 953445,-0.0854157,0.9763182,3.4131706,3.6535046,3.1393976,0.2068708,-0 .3949317,0.013117,1.9528304,3.3620913,6.9474024,-0.2808195,-0.0166023, 0.242065,0.2563855,-0.6953607,-0.2923909,1.1931517,1.1583354,-0.663005 2|HyperPolar=16.1383164,15.0790545,14.1544581,-17.3455894,-10.6623121, 1.963248,8.902225,-5.5021744,-10.5505325,-9.7654999|PG=C01 [X(C6H10)]| NImag=0||0.52764297,-0.03348575,0.56171287,0.03718871,0.00174100,0.618 39239,-0.05996299,-0.01033561,-0.02193943,0.06910249,-0.00983124,-0.10 001829,-0.10165438,0.01374618,0.11221237,-0.02000986,-0.10038083,-0.27 970853,0.02135041,0.11131055,0.30843204,-0.12639099,0.08784865,-0.0761 9400,-0.00240605,0.00208990,-0.00259161,0.14447513,0.09107030,-0.16932 310,0.10193301,-0.00831528,0.01138027,-0.00876967,-0.09488198,0.189583 62,-0.07869503,0.10081136,-0.14538054,-0.01925619,0.02422883,-0.023006 72,0.08467446,-0.11299790,0.15757075,-0.15803012,0.01065407,0.03078479 ,-0.00049359,-0.00039282,-0.00031026,-0.02204416,0.00064364,0.01138877 ,0.48802643,0.00752046,-0.09305866,-0.00736478,0.01651992,-0.00200891, -0.00590591,0.02220702,-0.00296642,-0.01120227,0.03136151,0.61913194,0 .03007894,-0.00503310,-0.11078641,0.03572536,-0.00406644,-0.01442847,- 0.02163152,0.00264043,0.00958808,0.00833104,0.04998514,0.61531750,-0.0 1910255,-0.03601179,0.00625498,0.00147618,0.00021763,0.00013572,0.0010 2666,-0.00047969,-0.00124435,-0.08797460,-0.08916937,0.01373449,0.1074 5646,0.00385830,0.00436326,-0.00168865,-0.00049925,0.00035967,0.000672 31,-0.00055707,0.00117118,-0.00036054,-0.09435473,-0.28637634,0.036773 63,0.09707838,0.31594869,0.00793330,0.01561750,-0.00327593,-0.00061516 ,0.00042794,-0.00013786,-0.00101628,-0.00026679,0.00089323,0.01507438, 0.03847926,-0.06618015,-0.01605427,-0.04420964,0.06732220,0.00106117,0 .01787161,0.03430542,-0.00650810,0.00065890,0.00272624,0.00107283,0.00 014497,-0.00069375,-0.06007263,-0.00650673,-0.01387026,-0.00106938,-0. 00660167,-0.01318454,0.06696377,0.00037497,-0.00176314,-0.00295589,0.0 0062319,0.00046871,0.00056199,0.00021885,-0.00043234,-0.00012735,-0.00 745746,-0.11927916,-0.11790639,-0.00168131,-0.01707344,-0.03277553,0.0 0459055,0.13034281,-0.00043942,-0.00698874,-0.01284374,0.00253572,-0.0 0026548,0.00028915,0.00039252,-0.00017364,0.00048212,-0.01437390,-0.11 393528,-0.27634365,-0.00024453,0.00228513,0.00651661,0.01642653,0.1270 8316,0.30347764,-0.02738918,0.02257293,-0.02405729,0.00211512,-0.00049 325,-0.00127398,-0.00558363,0.00035355,0.00223887,-0.13465147,0.033389 79,-0.04167521,0.00749711,-0.00175203,0.00698375,-0.00221928,0.0028952 0,-0.00155546,0.56371401,0.00725100,-0.00483808,0.00049100,0.00030025, -0.00041415,0.00071950,0.00015127,0.00106726,-0.00015963,0.03471744,-0 .11851367,0.03095293,0.02882539,-0.02042045,0.02585516,-0.01175559,0.0 0840434,-0.01117867,-0.35700861,0.57081764,0.00923650,-0.00926371,0.01 404746,0.00156445,-0.00111480,0.00054654,0.00554326,-0.00109326,-0.001 84630,-0.04086441,0.02388145,-0.15245254,-0.00482455,0.00412756,-0.003 26530,-0.02391649,0.02134342,-0.02434492,-0.05430520,0.15995596,0.6909 2592,0.00181370,-0.00125849,-0.00117287,-0.00035150,0.00055366,0.00056 995,0.00031053,0.00002821,0.00028467,0.00164780,-0.00382556,-0.0225251 0,0.00004510,0.00043950,-0.00012696,-0.00197746,0.00273359,-0.00298844 ,-0.06182480,0.00908794,0.00718819,0.05540111,-0.00075292,0.00090210,0 .00036159,0.00005724,-0.00002861,-0.00038824,-0.00022571,-0.00011123,- 0.00000531,0.00285762,0.00834363,0.01730497,-0.00093713,0.00008738,-0. 00101455,0.00254316,-0.00115021,0.00177872,0.01105117,-0.08151792,-0.0 7338861,-0.02339830,0.07431578,0.00088680,-0.00067331,0.00056805,-0.00 094270,0.00052891,0.00095075,0.00006954,0.00013881,0.00040701,0.001654 58,-0.00818458,-0.01855616,0.00020173,0.00079298,-0.00018299,-0.002003 67,0.00258410,-0.00115556,0.01106058,-0.07812424,-0.33965634,-0.009144 80,0.08603104,0.36251571,-0.00038044,0.00122901,-0.00217740,-0.0001539 2,0.00011748,0.00013978,-0.00090361,0.00005795,0.00037447,-0.01137418, 0.02287735,0.00690727,-0.00141646,0.00075933,-0.00100771,0.00071663,-0 .00123377,0.00160056,-0.33542680,0.26711776,0.09402180,0.00515597,0.00 455549,-0.00266833,0.58481698,-0.00049640,-0.00112064,0.00274015,0.000 10113,0.00006288,-0.00001593,0.00089268,0.00008922,-0.00043595,0.01831 736,-0.00912410,-0.00618482,0.00023591,0.00108712,-0.00037422,-0.00066 220,0.00092861,-0.00020077,0.26646859,-0.34847376,-0.11499136,0.011718 89,-0.00060340,-0.00181081,-0.40273358,0.55315243,-0.00224151,0.002487 28,-0.00463404,-0.00010867,0.00039054,0.00058831,-0.00148129,0.0002275 2,0.00090217,-0.01925918,0.01915942,0.01311018,-0.00207694,0.00214815, -0.00148063,-0.00022034,0.00077170,0.00174285,0.09548455,-0.11617779,- 0.18644346,0.02699273,-0.02975191,-0.00783841,0.01429289,0.12190366,0. 72316954,-0.00028042,0.00047078,-0.00043236,0.00003986,-0.00006014,-0. 00012934,-0.00018178,0.00001456,0.00008028,-0.00346707,-0.00533616,0.0 0284573,0.00086174,-0.00091387,0.00043954,-0.00027370,0.00000346,-0.00 114048,0.00440553,0.01105563,0.02688695,0.00386015,0.00952849,-0.00046 628,-0.06226003,0.01535787,0.01172978,0.05211568,-0.00012607,0.0006962 3,-0.00043166,-0.00019858,0.00011645,0.00021587,-0.00020333,0.00005525 ,0.00016934,-0.00626439,-0.00469853,0.00089748,0.00101991,-0.00095414, 0.00051778,0.00057088,0.00004909,0.00027518,0.00360716,-0.00083265,-0. 02948072,0.00946859,0.00466813,-0.00237737,0.01683972,-0.08246533,-0.0 7949835,-0.02474129,0.07550341,-0.00002481,-0.00002716,0.00044966,-0.0 0020078,0.00009877,-0.00000989,0.00013195,0.00002373,-0.00003260,0.000 36116,0.00207746,0.00078495,-0.00004316,0.00018408,0.00002706,0.000671 48,-0.00041447,0.00113792,-0.00236308,-0.00220856,-0.00889176,-0.00049 875,-0.00245884,0.00141884,0.01811966,-0.08541418,-0.33996411,-0.01918 144,0.09553445,0.36174659,0.00037958,-0.00032111,0.00032202,-0.0000488 4,0.00000412,0.00003560,-0.00000340,-0.00008604,0.00001827,0.00614588, 0.00839518,0.00072609,-0.00180660,0.00141995,-0.00130434,0.00026825,-0 .00033079,0.00055180,-0.01020008,0.01234648,-0.02046190,-0.00403606,-0 .00537520,0.00159381,-0.17716443,0.09239610,-0.12246291,0.00522883,0.0 0001377,0.00279196,0.18139059,0.00083709,-0.00150396,0.00204818,-0.000 05072,-0.00004374,-0.00010322,0.00074690,-0.00012519,-0.00033251,0.008 64079,0.00640321,-0.00550909,-0.00140421,0.00077378,-0.00086881,-0.000 04441,0.00013994,0.00048136,0.01985495,-0.00587707,0.02033540,-0.00551 096,-0.00480182,0.00110174,0.09080613,-0.11321440,0.07866539,-0.005411 46,0.00774073,-0.00745236,-0.10840054,0.11054237,0.00008967,0.00021288 ,0.00010153,-0.00009726,0.00002336,0.00001987,0.00002436,0.00002325,-0 .00002072,-0.00087605,-0.00313527,-0.00000093,0.00043850,-0.00030544,0 .00044065,0.00033427,-0.00001492,0.00033708,0.01078838,-0.00923771,0.0 1209244,0.00117007,0.00163953,0.00129560,-0.12941374,0.08488794,-0.199 75658,-0.02065347,0.01417404,-0.01669027,0.13813322,-0.08832615,0.2022 4555,-0.13845731,-0.04287239,0.01112107,-0.00155166,-0.00335940,0.0008 3260,0.01245458,0.01659465,-0.00008959,-0.01976445,-0.03314491,0.00279 379,-0.00609891,0.00091682,0.00293332,0.00173504,-0.00024716,-0.000568 40,0.00111618,-0.00074684,-0.00044189,-0.00014066,-0.00007877,-0.00024 656,-0.00006178,-0.00056370,0.00025203,0.00021263,0.00010501,-0.000140 36,0.00006479,-0.00009470,-0.00001416,0.61946678,-0.04762001,-0.172875 12,0.00605406,-0.01033269,-0.02061967,0.00155629,-0.01740187,-0.029864 04,0.00022632,0.00184498,0.00743552,0.00142026,0.00335140,0.00068091,- 0.00208775,0.00081978,0.00029360,-0.00036654,0.00005302,0.00158150,-0. 00095759,-0.00001275,0.00004205,0.00007576,0.00013261,-0.00101170,0.00 035812,0.00017628,0.00018546,-0.00007654,0.00004283,-0.00019894,0.0000 2794,-0.10480005,0.89128674,0.01007035,0.00212948,-0.09446280,-0.02001 827,-0.03326734,0.00654610,0.01362803,0.01875768,0.00068158,0.00838399 ,0.01512510,-0.00142493,0.00377320,-0.00053519,-0.00087431,-0.00040350 ,0.00089807,0.00032184,-0.00051002,-0.00033305,-0.00061138,0.00029214, -0.00005683,0.00033742,0.00010345,-0.00013853,0.00047081,-0.00007910,0 .00002076,0.00006362,0.00007825,0.00000129,-0.00001788,-0.19398890,0.1 7265999,0.30309210,-0.01545904,0.00473907,0.00863356,0.00009187,0.0000 6362,-0.00088264,0.00051819,-0.00071720,0.00065175,0.00066570,-0.00419 535,-0.00026244,-0.00118831,0.00019414,0.00053731,0.00015754,0.0001534 4,-0.00004315,0.00055680,-0.00004290,0.00025621,-0.00005269,0.00001574 ,-0.00008403,-0.00008110,0.00011783,-0.00013179,0.00002732,-0.00001309 ,-0.00001169,-0.00007546,0.00003697,-0.00000897,-0.30626332,0.03945016 ,0.10959407,0.32411343,-0.02998587,0.00511092,0.01210916,0.00052908,0. 00101010,-0.00064862,0.00100239,0.00107791,0.00031372,-0.00169452,-0.0 0576399,-0.00065591,-0.00165627,0.00011927,0.00068665,0.00026369,0.000 05056,0.00014984,0.00032292,-0.00029267,0.00031271,-0.00006969,0.00000 945,-0.00006660,-0.00012063,0.00039173,-0.00021088,-0.00007829,-0.0000 6916,0.00008374,-0.00004324,0.00005765,0.00001352,0.03338509,-0.073816 90,-0.01746147,-0.03968375,0.08021425,0.00266660,-0.00168591,0.0028496 4,0.00040021,0.00092784,0.00043013,-0.00020555,-0.00031751,-0.00005930 ,-0.00005658,0.00032162,0.00145297,0.00021893,0.00005285,0.00012358,-0 .00032314,-0.00006078,0.00014079,0.00045639,0.00003272,-0.00002649,-0. 00003032,-0.00000189,-0.00002121,0.00019131,0.00020501,0.00005079,-0.0 0002673,-0.00003541,0.00001537,-0.00002756,-0.00003469,0.00000730,0.10 830394,-0.01990850,-0.10115000,-0.12521573,0.02481848,0.08841894,0.014 18788,-0.02196025,-0.00516681,-0.00181734,-0.00399646,-0.00050565,-0.0 0201453,-0.00427346,0.00034645,0.00127007,-0.00021655,-0.00173466,0.00 016854,0.00022989,-0.00019990,0.00006733,-0.00004084,0.00061530,-0.000 63865,-0.00003314,0.00005264,0.00009051,-0.00000141,0.00020568,-0.0000 9868,-0.00000637,-0.00020774,-0.00022291,-0.00004244,0.00029334,-0.000 05968,-0.00001738,0.00009577,-0.16979293,0.12168706,0.06297362,-0.0059 5570,0.03723336,0.01370432,0.67327352,0.00796796,-0.02839161,-0.010760 39,-0.00151142,-0.00153398,0.00105061,-0.00167554,-0.00106013,-0.00018 266,0.00102184,0.00104124,-0.00003204,0.00064374,0.00001191,-0.0003152 4,-0.00115853,-0.00010892,-0.00000662,-0.00095169,-0.00037615,0.000666 69,-0.00006479,-0.00015424,-0.00015277,-0.00024502,0.00012726,-0.00057 581,0.00007262,-0.00002834,-0.00004440,-0.00020447,0.00000701,-0.00004 352,0.12592966,-0.57634780,-0.14633964,-0.00158329,-0.00410406,-0.0022 2675,-0.03579632,0.93690794,0.00028875,0.00224401,0.01049126,0.0010054 2,0.00182752,-0.00013637,-0.00034989,0.00097964,-0.00020863,-0.0002071 6,0.00057185,-0.00029904,0.00002034,-0.00003813,0.00016660,-0.00023975 ,0.00038489,0.00012350,-0.00217338,0.00016977,0.00029987,0.00013979,0. 00006723,0.00003505,-0.00026770,-0.00179381,-0.00045135,0.00018224,0.0 0026428,-0.00014559,0.00009803,0.00002540,0.00002491,0.06321356,-0.144 74854,-0.12546144,0.00627223,-0.01759648,0.00456639,-0.21249675,0.1622 8243,0.26335476,-0.00130837,0.00003160,-0.00312386,-0.00016615,-0.0004 4856,0.00005957,0.00014788,0.00067404,0.00007865,0.00014822,-0.0001824 3,0.00038490,0.00006857,-0.00006958,-0.00027492,0.00005044,-0.00062147 ,-0.00038239,-0.00119345,-0.00136163,-0.00021986,0.00006556,0.00016663 ,-0.00002723,-0.00123515,-0.00071963,-0.00043911,-0.00021296,-0.000079 43,0.00020330,0.00000317,0.00002980,0.00004083,-0.00404455,-0.00045165 ,0.00490338,0.00283216,-0.00008720,0.00410803,-0.31738211,0.05982815,0 .11580186,0.33627995,0.00076164,0.00118233,0.00169546,0.00002192,0.000 51728,0.00008958,-0.00012149,-0.00005459,-0.00003000,-0.00045329,-0.00 087928,-0.00029503,0.00007766,0.00019718,0.00027480,-0.00072916,-0.001 00073,0.00092514,-0.00049496,-0.00023213,-0.00046049,0.00009533,-0.000 00043,0.00011694,-0.00013426,-0.00001061,0.00015403,-0.00008800,0.0000 6055,0.00005094,0.00016625,0.00005822,0.00005480,0.03615345,-0.0015766 3,-0.01622570,0.00036459,-0.00470453,-0.00377247,0.05067924,-0.0834909 6,-0.02523984,-0.06211739,0.08167332,-0.00348025,0.00202771,-0.0080600 4,-0.00045354,-0.00158292,0.00007437,0.00053922,0.00154015,0.00018762, -0.00012046,-0.00008905,0.00035545,-0.00025219,-0.00001975,-0.00016989 ,0.00054250,0.00076806,-0.00010608,0.00088152,-0.00085883,-0.00041961, -0.00012706,-0.00010690,-0.00011713,-0.00015209,0.00144190,0.00057879, -0.00000449,-0.00021949,0.00004299,-0.00005973,-0.00002397,-0.00009612 ,0.01253967,-0.00256992,0.00399253,0.00482700,-0.00370132,0.01180386,0 .11132007,-0.02760123,-0.09731591,-0.12948847,0.03266516,0.08610632,0. 00167611,0.00082767,0.00565349,0.00063459,0.00113039,-0.00014653,-0.00 047767,-0.00082821,-0.00015774,-0.00003183,0.00030585,0.00017157,0.000 05644,-0.00014812,-0.00011753,0.00002754,0.00001955,-0.00038627,-0.000 27741,0.00009555,0.00028431,-0.00000726,-0.00000609,-0.00008910,-0.000 13300,-0.00042448,-0.00012251,0.00014711,0.00004357,-0.00010880,-0.000 08654,-0.00001826,-0.00005141,0.01112556,0.01306090,0.00119931,0.00011 260,0.00068294,-0.00416412,-0.19107532,-0.15227291,0.02871240,-0.01405 321,-0.02418152,0.00348830,0.19236229,0.00265653,-0.00107511,-0.004317 87,-0.00065534,-0.00146039,0.00003574,-0.00009066,-0.00048769,0.000084 55,0.00055799,0.00031352,-0.00029203,-0.00011025,0.00002401,0.00005344 ,-0.00000524,0.00013028,0.00013721,0.00013126,-0.00008205,0.00012734,0 .00001482,-0.00000064,0.00001938,-0.00002556,0.00018470,-0.00005108,-0 .00005051,-0.00002715,0.00004336,-0.00002329,0.00004222,0.00000575,-0. 02717677,-0.02519498,0.00476540,0.00110003,0.00070948,0.00168537,-0.14 344494,-0.24249917,0.02059979,0.00540875,0.00826101,-0.00166960,0.1617 1316,0.26116197,0.00645126,-0.00321847,0.01225203,0.00105043,0.0021870 9,-0.00044943,-0.00153320,-0.00264546,-0.00015775,0.00008928,0.0002158 6,-0.00013685,-0.00003790,0.00012064,0.00007713,-0.00015100,-0.0001400 6,0.00022446,0.00001958,0.00010144,0.00004587,-0.00002322,-0.00001001, -0.00000063,-0.00006422,0.00018174,-0.00004487,-0.00005083,-0.00002619 ,0.00004722,-0.00003261,-0.00000797,0.00001758,-0.00650013,-0.01166336 ,0.00849674,-0.00413169,0.00185345,-0.00860275,0.03070431,0.02428135,- 0.05504402,0.00837531,0.00999668,0.00314285,-0.03416537,-0.02122673,0. 04013243||0.00000187,0.00000274,0.00000709,-0.00000432,0.00000126,0.00 000182,0.00000004,-0.00000023,0.00000158,-0.00000455,-0.00000457,-0.00 000577,-0.00000170,-0.00000271,0.00000260,0.00000376,-0.00000246,-0.00 000101,-0.00000154,0.00000528,0.00000355,-0.00000318,0.00000274,-0.000 00105,0.00001005,-0.00000017,-0.00000283,-0.00000066,-0.00000085,-0.00 000061,-0.00000260,-0.00000271,-0.00000065,0.00000191,0.00000912,-0.00 000256,0.00000074,0.00000272,-0.00000019,0.00000030,-0.00001365,-0.000 00107,-0.00000058,0.00000182,-0.00000142,0.00000045,0.00000166,0.00000 052|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. 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= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:05:42 2015.