Entering Link 1 = C:\G03W\l1.exe PID= 2296. 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 28-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Chair and Boat TS\chair_ts_guess_optfreq_HF321G.chk Default route: MaxDisk=2000MB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=read geom=co nnectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,46=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,46=1/3(1); 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 11//2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,46=1/3(-6); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27775 -1.41262 0. H -1.27972 -1.80447 0. C 0.25671 -0.97754 -1.20596 H -0.1982 -1.30155 -2.12554 H 1.31736 -0.82287 -1.27763 C 0.25671 -0.97754 1.20596 H -0.1982 -1.30155 2.12554 H 1.31736 -0.82287 1.27763 C 0.27775 1.41262 0. H 1.27972 1.80447 0. C -0.25671 0.97754 1.20596 H 0.1982 1.30155 2.12554 H -1.31736 0.82287 1.27763 C -0.25671 0.97754 -1.20596 H 0.1982 1.30155 -2.12554 H -1.31736 0.82287 -1.27763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.389 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0214 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4583 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4583 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3926 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.0214 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4583 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3926 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.4583 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.389 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.389 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0759 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1928 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1928 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5077 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0168 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8768 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8157 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0168 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8768 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8157 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1928 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1928 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.5077 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0168 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8768 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8157 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.0168 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8768 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8157 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0926 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5254 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.8125 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.7547 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0926 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.5254 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 177.8125 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -35.7547 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0926 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5254 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.8125 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.7547 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -18.0926 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -164.5254 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -177.8125 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 35.7547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277749 -1.412617 0.000000 2 1 0 -1.279718 -1.804474 0.000000 3 6 0 0.256707 -0.977542 -1.205959 4 1 0 -0.198197 -1.301551 -2.125538 5 1 0 1.317357 -0.822875 -1.277627 6 6 0 0.256707 -0.977542 1.205959 7 1 0 -0.198197 -1.301551 2.125538 8 1 0 1.317357 -0.822875 1.277627 9 6 0 0.277749 1.412617 0.000000 10 1 0 1.279718 1.804474 0.000000 11 6 0 -0.256707 0.977542 1.205959 12 1 0 0.198197 1.301551 2.125538 13 1 0 -1.317357 0.822875 1.277627 14 6 0 -0.256707 0.977542 -1.205959 15 1 0 0.198197 1.301551 -2.125538 16 1 0 -1.317357 0.822875 -1.277627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.388982 2.121027 0.000000 4 H 2.129924 2.437321 1.075893 0.000000 5 H 2.127085 3.056251 1.074261 1.801385 0.000000 6 C 1.388982 2.121027 2.411919 3.377987 2.705014 7 H 2.129924 2.437321 3.377987 4.251076 3.756004 8 H 2.127085 3.056251 2.705014 3.756004 2.555255 9 C 2.879327 3.574266 2.677245 3.480107 2.776786 10 H 3.574266 4.424389 3.200078 4.043456 2.921765 11 C 2.677245 3.200078 3.146950 4.036900 3.447808 12 H 3.480107 4.043456 4.036900 5.000492 4.165002 13 H 2.776786 2.921765 3.447808 4.165002 4.022379 14 C 2.677245 3.200078 2.021372 2.458315 2.392554 15 H 3.480107 4.043456 2.458315 2.633111 2.546499 16 H 2.776786 2.921765 2.392554 2.546499 3.106479 6 7 8 9 10 6 C 0.000000 7 H 1.075893 0.000000 8 H 1.074261 1.801385 0.000000 9 C 2.677245 3.480107 2.776786 0.000000 10 H 3.200078 4.043456 2.921765 1.075869 0.000000 11 C 2.021372 2.458315 2.392554 1.388982 2.121027 12 H 2.458315 2.633111 2.546499 2.129924 2.437321 13 H 2.392554 2.546499 3.106479 2.127085 3.056251 14 C 3.146950 4.036900 3.447808 1.388982 2.121027 15 H 4.036900 5.000492 4.165002 2.129924 2.437321 16 H 3.447808 4.165002 4.022379 2.127085 3.056251 11 12 13 14 15 11 C 0.000000 12 H 1.075893 0.000000 13 H 1.074261 1.801385 0.000000 14 C 2.411919 3.377987 2.705014 0.000000 15 H 3.377987 4.251076 3.756004 1.075893 0.000000 16 H 2.705014 3.756004 2.555255 1.074261 1.801385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265303 1.415007 0.000000 2 1 0 -1.263783 1.815670 0.000000 3 6 0 0.265303 0.975244 1.205959 4 1 0 -0.186731 1.303246 2.125538 5 1 0 1.324550 0.811246 1.277627 6 6 0 0.265303 0.975244 -1.205959 7 1 0 -0.186731 1.303246 -2.125538 8 1 0 1.324550 0.811246 -1.277627 9 6 0 0.265303 -1.415007 0.000000 10 1 0 1.263783 -1.815670 0.000000 11 6 0 -0.265303 -0.975244 -1.205959 12 1 0 0.186731 -1.303246 -2.125538 13 1 0 -1.324550 -0.811246 -1.277627 14 6 0 -0.265303 -0.975244 1.205959 15 1 0 0.186731 -1.303246 2.125538 16 1 0 -1.324550 -0.811246 1.277627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921146 4.0316808 2.4712709 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 231.7582086203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Optimis ing Chair and Boat TS\chair_ts_guess_optfreq_HF321G.chk Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?B) (?B) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (?C) (?C) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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= 4495732. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.619321951 A.U. after 9 cycles Convg = 0.4922D-08 -V/T = 2.0017 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 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= 4252566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 102 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17057 -11.16995 -11.16987 -11.16966 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10058 -1.03241 -0.95515 -0.87212 Alpha occ. eigenvalues -- -0.76454 -0.74765 -0.65476 -0.63093 -0.60680 Alpha occ. eigenvalues -- -0.57231 -0.52885 -0.50789 -0.50745 -0.50308 Alpha occ. eigenvalues -- -0.47908 -0.33690 -0.28125 Alpha virt. eigenvalues -- 0.14431 0.20649 0.28006 0.28806 0.30977 Alpha virt. eigenvalues -- 0.32784 0.33091 0.34105 0.37761 0.38028 Alpha virt. eigenvalues -- 0.38458 0.38828 0.41867 0.53035 0.53994 Alpha virt. eigenvalues -- 0.57325 0.57375 0.88005 0.88834 0.89354 Alpha virt. eigenvalues -- 0.93580 0.97947 0.98276 1.06964 1.07139 Alpha virt. eigenvalues -- 1.07506 1.09175 1.12137 1.14688 1.20022 Alpha virt. eigenvalues -- 1.26123 1.28984 1.29585 1.31556 1.33183 Alpha virt. eigenvalues -- 1.34298 1.38368 1.40626 1.41952 1.43395 Alpha virt. eigenvalues -- 1.45974 1.48881 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77700 1.95795 2.00044 2.28220 2.30783 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303658 0.407691 0.438454 -0.044509 -0.049777 0.438454 2 H 0.407691 0.468707 -0.042375 -0.002381 0.002276 -0.042375 3 C 0.438454 -0.042375 5.372760 0.387697 0.397107 -0.112907 4 H -0.044509 -0.002381 0.387697 0.471724 -0.024082 0.003387 5 H -0.049777 0.002276 0.397107 -0.024082 0.474408 0.000551 6 C 0.438454 -0.042375 -0.112907 0.003387 0.000551 5.372760 7 H -0.044509 -0.002381 0.003387 -0.000062 -0.000042 0.387697 8 H -0.049777 0.002276 0.000551 -0.000042 0.001858 0.397107 9 C -0.052533 0.000010 -0.055692 0.001078 -0.006382 -0.055692 10 H 0.000010 0.000004 0.000215 -0.000016 0.000397 0.000215 11 C -0.055692 0.000215 -0.018444 0.000186 0.000461 0.093350 12 H 0.001078 -0.000016 0.000186 0.000000 -0.000011 -0.010502 13 H -0.006382 0.000397 0.000461 -0.000011 -0.000005 -0.020965 14 C -0.055692 0.000215 0.093350 -0.010502 -0.020965 -0.018444 15 H 0.001078 -0.000016 -0.010502 -0.000289 -0.000561 0.000186 16 H -0.006382 0.000397 -0.020965 -0.000561 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044509 -0.049777 -0.052533 0.000010 -0.055692 0.001078 2 H -0.002381 0.002276 0.000010 0.000004 0.000215 -0.000016 3 C 0.003387 0.000551 -0.055692 0.000215 -0.018444 0.000186 4 H -0.000062 -0.000042 0.001078 -0.000016 0.000186 0.000000 5 H -0.000042 0.001858 -0.006382 0.000397 0.000461 -0.000011 6 C 0.387697 0.397107 -0.055692 0.000215 0.093350 -0.010502 7 H 0.471724 -0.024082 0.001078 -0.000016 -0.010502 -0.000289 8 H -0.024082 0.474408 -0.006382 0.000397 -0.020965 -0.000561 9 C 0.001078 -0.006382 5.303658 0.407691 0.438454 -0.044509 10 H -0.000016 0.000397 0.407691 0.468707 -0.042375 -0.002381 11 C -0.010502 -0.020965 0.438454 -0.042375 5.372760 0.387697 12 H -0.000289 -0.000561 -0.044509 -0.002381 0.387697 0.471724 13 H -0.000561 0.000958 -0.049777 0.002276 0.397107 -0.024082 14 C 0.000186 0.000461 0.438454 -0.042375 -0.112907 0.003387 15 H 0.000000 -0.000011 -0.044509 -0.002381 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049777 0.002276 0.000551 -0.000042 13 14 15 16 1 C -0.006382 -0.055692 0.001078 -0.006382 2 H 0.000397 0.000215 -0.000016 0.000397 3 C 0.000461 0.093350 -0.010502 -0.020965 4 H -0.000011 -0.010502 -0.000289 -0.000561 5 H -0.000005 -0.020965 -0.000561 0.000958 6 C -0.020965 -0.018444 0.000186 0.000461 7 H -0.000561 0.000186 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049777 0.438454 -0.044509 -0.049777 10 H 0.002276 -0.042375 -0.002381 0.002276 11 C 0.397107 -0.112907 0.003387 0.000551 12 H -0.024082 0.003387 -0.000062 -0.000042 13 H 0.474408 0.000551 -0.000042 0.001858 14 C 0.000551 5.372760 0.387697 0.397107 15 H -0.000042 0.387697 0.471724 -0.024082 16 H 0.001858 0.397107 -0.024082 0.474408 Mulliken atomic charges: 1 1 C -0.225170 2 H 0.207354 3 C -0.433284 4 H 0.218383 5 H 0.223810 6 C -0.433284 7 H 0.218383 8 H 0.223810 9 C -0.225170 10 H 0.207354 11 C -0.433284 12 H 0.218383 13 H 0.223810 14 C -0.433284 15 H 0.218383 16 H 0.223810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017816 2 H 0.000000 3 C 0.008908 4 H 0.000000 5 H 0.000000 6 C 0.008908 7 H 0.000000 8 H 0.000000 9 C -0.017816 10 H 0.000000 11 C 0.008908 12 H 0.000000 13 H 0.000000 14 C 0.008908 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212033 2 H 0.027404 3 C 0.084061 4 H 0.017972 5 H -0.009718 6 C 0.084062 7 H 0.017970 8 H -0.009719 9 C -0.212031 10 H 0.027403 11 C 0.084057 12 H 0.017974 13 H -0.009716 14 C 0.084060 15 H 0.017972 16 H -0.009719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184628 2 H 0.000000 3 C 0.092314 4 H 0.000000 5 H 0.000000 6 C 0.092314 7 H 0.000000 8 H 0.000000 9 C -0.184629 10 H 0.000000 11 C 0.092315 12 H 0.000000 13 H 0.000000 14 C 0.092314 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9132 YY= -44.3294 ZZ= -35.6437 XY= -2.0919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0489 YY= -5.3673 ZZ= 3.3184 XY= -2.0919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6102 YYYY= -404.2959 ZZZZ= -308.1182 XXXY= -3.8420 XXXZ= 0.0000 YYYX= -14.8633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6839 XXZZ= -68.8882 YYZZ= -111.3906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3988 N-N= 2.317582086203D+02 E-N=-1.001859216451D+03 KE= 2.312289547519D+02 Symmetry AG KE= 7.470627063520D+01 Symmetry BG KE= 3.950944563572D+01 Symmetry AU KE= 4.131982070889D+01 Symmetry BU KE= 7.569341777207D+01 Exact polarizability: 49.660 -5.660 64.255 0.000 0.000 70.940 Approx polarizability: 45.740 -7.233 63.973 0.000 0.000 69.200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172998 -0.000085214 0.000000000 2 1 0.000011584 -0.000008461 0.000000000 3 6 0.000178218 0.000120427 -0.000160543 4 1 -0.000053172 0.000024461 -0.000062828 5 1 -0.000013444 -0.000019374 0.000002328 6 6 0.000178217 0.000120428 0.000160543 7 1 -0.000053173 0.000024459 0.000062828 8 1 -0.000013443 -0.000019373 -0.000002328 9 6 0.000172998 0.000085214 0.000000000 10 1 -0.000011584 0.000008461 0.000000000 11 6 -0.000178217 -0.000120428 0.000160543 12 1 0.000053172 -0.000024459 0.000062828 13 1 0.000013443 0.000019373 -0.000002328 14 6 -0.000178218 -0.000120427 -0.000160544 15 1 0.000053172 -0.000024461 -0.000062827 16 1 0.000013444 0.000019374 0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178218 RMS 0.000090678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237643 RMS 0.000071467 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05200 0.01071 0.02133 0.02240 0.02508 Eigenvalues --- 0.02573 0.02887 0.03158 0.03569 0.03585 Eigenvalues --- 0.03760 0.04191 0.05643 0.07266 0.08685 Eigenvalues --- 0.10792 0.12330 0.12631 0.12690 0.13783 Eigenvalues --- 0.13852 0.16155 0.16991 0.17617 0.18682 Eigenvalues --- 0.22134 0.23389 0.28067 0.36211 0.36361 Eigenvalues --- 0.37308 0.38035 0.39161 0.39261 0.39716 Eigenvalues --- 0.41665 0.41865 0.43144 0.46295 0.53746 Eigenvalues --- 0.54349 0.556521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.14116 0.14116 -0.01829 -0.01262 R6 R7 R8 R9 R10 1 0.39596 0.21045 0.08194 0.21045 0.08194 R11 R12 R13 R14 R15 1 0.01829 0.01262 -0.39596 -0.21045 -0.08194 R16 R17 R18 R19 R20 1 -0.21045 -0.08194 0.00000 0.14116 -0.14116 R21 R22 R23 R24 A1 1 0.01829 0.01262 -0.01829 -0.01262 0.02072 A2 A3 A4 A5 A6 1 -0.02072 0.00000 0.07128 0.06402 0.02257 A7 A8 A9 A10 A11 1 -0.07128 -0.06402 -0.02257 -0.02072 0.02072 A12 A13 A14 A15 A16 1 0.00000 -0.07128 -0.06402 -0.02257 0.07128 A17 A18 D1 D2 D3 1 0.06402 0.02257 0.16824 -0.12865 0.17234 D4 D5 D6 D7 D8 1 -0.12455 0.16824 -0.12865 0.17234 -0.12455 D9 D10 D11 D12 D13 1 0.16824 -0.12865 0.17234 -0.12455 0.16824 D14 D15 D16 1 -0.12865 0.17234 -0.12455 RFO step: Lambda0=0.000000000D+00 Lambda=-1.05344276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055261 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R3 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R4 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R5 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R6 3.81984 -0.00005 0.00000 -0.00178 -0.00178 3.81806 R7 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R8 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R9 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R10 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R11 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R12 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R13 3.81984 -0.00005 0.00000 -0.00178 -0.00178 3.81806 R14 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R15 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R16 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R17 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R18 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R19 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R20 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R21 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R22 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R23 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R24 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A3 2.10326 0.00005 0.00000 -0.00011 -0.00011 2.10314 A4 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A5 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A6 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A7 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A8 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A9 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A10 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A11 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A12 2.10326 0.00005 0.00000 -0.00011 -0.00011 2.10314 A13 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A14 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A15 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A16 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A17 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A18 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 -0.31578 0.00002 0.00000 0.00021 0.00021 -0.31556 D2 -2.87151 0.00000 0.00000 0.00047 0.00047 -2.87103 D3 -3.10341 0.00001 0.00000 0.00073 0.00073 -3.10268 D4 0.62404 -0.00001 0.00000 0.00099 0.00099 0.62503 D5 0.31578 -0.00002 0.00000 -0.00021 -0.00021 0.31556 D6 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87103 D7 3.10341 -0.00001 0.00000 -0.00073 -0.00073 3.10268 D8 -0.62404 0.00001 0.00000 -0.00099 -0.00099 -0.62503 D9 0.31578 -0.00002 0.00000 -0.00021 -0.00021 0.31556 D10 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87103 D11 3.10341 -0.00001 0.00000 -0.00073 -0.00073 3.10268 D12 -0.62404 0.00001 0.00000 -0.00099 -0.00099 -0.62503 D13 -0.31578 0.00002 0.00000 0.00021 0.00021 -0.31556 D14 -2.87151 0.00000 0.00000 0.00047 0.00047 -2.87103 D15 -3.10341 0.00001 0.00000 0.00073 0.00073 -3.10268 D16 0.62404 -0.00001 0.00000 0.00099 0.00099 0.62503 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-5.267214D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.389 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.389 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0214 -DE/DX = -0.0001 ! ! R7 R(3,15) 2.4583 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3926 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4583 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3926 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0759 -DE/DX = 0.0001 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,11) 2.0214 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.4583 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3926 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4583 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.389 -DE/DX = 0.0002 ! ! R20 R(9,14) 1.389 -DE/DX = 0.0002 ! ! R21 R(11,12) 1.0759 -DE/DX = 0.0001 ! ! R22 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0759 -DE/DX = 0.0001 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1928 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1928 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5077 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0168 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8768 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0168 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8768 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8157 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1928 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5077 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0168 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8768 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8157 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0168 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8768 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0926 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5254 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.8125 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.7547 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0926 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5254 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.8125 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.7547 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0926 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5254 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.8125 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.7547 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0926 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5254 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.8125 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 35.7547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||# OPT=(CALCFC,T S,NOEIGEN) FREQ RHF/3-21G SCRF=CHECK GUESS=READ GEOM=CONNECTIVITY||Tit le Card Required||0,1|C,-0.2653026807,1.4150072361,0.|H,-1.2637832548, 1.8156696081,0.|C,0.2653026807,0.9752440239,1.20595928|H,-0.1867312663 ,1.3032457445,2.12553809|H,1.3245500154,0.8112459296,1.27762727|C,0.26 53026807,0.9752440239,-1.20595928|H,-0.1867312663,1.3032457445,-2.1255 3809|H,1.3245500154,0.8112459296,-1.27762727|C,0.2653026807,-1.4150072 361,0.|H,1.2637832548,-1.8156696081,0.|C,-0.2653026807,-0.9752440239,- 1.20595928|H,0.1867312663,-1.3032457445,-2.12553809|H,-1.3245500154,-0 .8112459296,-1.27762727|C,-0.2653026807,-0.9752440239,1.20595928|H,0.1 867312663,-1.3032457445,2.12553809|H,-1.3245500154,-0.8112459296,1.277 62727||Version=IA32W-G03RevC.01|State=1-AG|HF=-231.619322|RMSD=4.922e- 009|RMSF=9.068e-005|Dipole=0.,0.,0.|Polar=49.7607399,5.7880065,64.1544 951,0.0000005,0.0000016,70.9401392|HyperPolar=0.0016461,-0.0000557,0.0 001569,-0.0001425,0.0002793,-0.0005589,0.0001402,-0.0014029,-0.0000899 ,-0.0000088|PG=C02H [SGH(C2H2),X(C4H8)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 10:45:36 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Optimising Chair and Boat TS\chair_ts_guess_optfreq_HF321G.chk Charge = 0 Multiplicity = 1 C,0,-0.2653026807,1.4150072361,0. H,0,-1.2637832548,1.8156696081,0. C,0,0.2653026807,0.9752440239,1.20595928 H,0,-0.1867312663,1.3032457445,2.12553809 H,0,1.3245500154,0.8112459296,1.27762727 C,0,0.2653026807,0.9752440239,-1.20595928 H,0,-0.1867312663,1.3032457445,-2.12553809 H,0,1.3245500154,0.8112459296,-1.27762727 C,0,0.2653026807,-1.4150072361,0. H,0,1.2637832548,-1.8156696081,0. C,0,-0.2653026807,-0.9752440239,-1.20595928 H,0,0.1867312663,-1.3032457445,-2.12553809 H,0,-1.3245500154,-0.8112459296,-1.27762727 C,0,-0.2653026807,-0.9752440239,1.20595928 H,0,0.1867312663,-1.3032457445,2.12553809 H,0,-1.3245500154,-0.8112459296,1.27762727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.389 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0214 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4583 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4583 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3926 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.0214 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4583 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3926 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.4583 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.389 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.389 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0759 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1928 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1928 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5077 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0168 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8768 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8157 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0168 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8768 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8157 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1928 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1928 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.5077 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0168 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8768 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8157 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.0168 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8768 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8157 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0926 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5254 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.8125 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.7547 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0926 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.5254 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 177.8125 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -35.7547 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0926 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5254 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.8125 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.7547 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -18.0926 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -164.5254 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -177.8125 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 35.7547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265303 1.415007 0.000000 2 1 0 -1.263783 1.815670 0.000000 3 6 0 0.265303 0.975244 1.205959 4 1 0 -0.186731 1.303246 2.125538 5 1 0 1.324550 0.811246 1.277627 6 6 0 0.265303 0.975244 -1.205959 7 1 0 -0.186731 1.303246 -2.125538 8 1 0 1.324550 0.811246 -1.277627 9 6 0 0.265303 -1.415007 0.000000 10 1 0 1.263783 -1.815670 0.000000 11 6 0 -0.265303 -0.975244 -1.205959 12 1 0 0.186731 -1.303246 -2.125538 13 1 0 -1.324550 -0.811246 -1.277627 14 6 0 -0.265303 -0.975244 1.205959 15 1 0 0.186731 -1.303246 2.125538 16 1 0 -1.324550 -0.811246 1.277627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.388982 2.121027 0.000000 4 H 2.129924 2.437321 1.075893 0.000000 5 H 2.127085 3.056251 1.074261 1.801385 0.000000 6 C 1.388982 2.121027 2.411919 3.377987 2.705014 7 H 2.129924 2.437321 3.377987 4.251076 3.756004 8 H 2.127085 3.056251 2.705014 3.756004 2.555255 9 C 2.879327 3.574266 2.677245 3.480107 2.776786 10 H 3.574266 4.424389 3.200078 4.043456 2.921765 11 C 2.677245 3.200078 3.146950 4.036900 3.447808 12 H 3.480107 4.043456 4.036900 5.000492 4.165002 13 H 2.776786 2.921765 3.447808 4.165002 4.022379 14 C 2.677245 3.200078 2.021372 2.458315 2.392554 15 H 3.480107 4.043456 2.458315 2.633111 2.546499 16 H 2.776786 2.921765 2.392554 2.546499 3.106479 6 7 8 9 10 6 C 0.000000 7 H 1.075893 0.000000 8 H 1.074261 1.801385 0.000000 9 C 2.677245 3.480107 2.776786 0.000000 10 H 3.200078 4.043456 2.921765 1.075869 0.000000 11 C 2.021372 2.458315 2.392554 1.388982 2.121027 12 H 2.458315 2.633111 2.546499 2.129924 2.437321 13 H 2.392554 2.546499 3.106479 2.127085 3.056251 14 C 3.146950 4.036900 3.447808 1.388982 2.121027 15 H 4.036900 5.000492 4.165002 2.129924 2.437321 16 H 3.447808 4.165002 4.022379 2.127085 3.056251 11 12 13 14 15 11 C 0.000000 12 H 1.075893 0.000000 13 H 1.074261 1.801385 0.000000 14 C 2.411919 3.377987 2.705014 0.000000 15 H 3.377987 4.251076 3.756004 1.075893 0.000000 16 H 2.705014 3.756004 2.555255 1.074261 1.801385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265303 1.415007 0.000000 2 1 0 -1.263783 1.815670 0.000000 3 6 0 0.265303 0.975244 1.205959 4 1 0 -0.186731 1.303246 2.125538 5 1 0 1.324550 0.811246 1.277627 6 6 0 0.265303 0.975244 -1.205959 7 1 0 -0.186731 1.303246 -2.125538 8 1 0 1.324550 0.811246 -1.277627 9 6 0 0.265303 -1.415007 0.000000 10 1 0 1.263783 -1.815670 0.000000 11 6 0 -0.265303 -0.975244 -1.205959 12 1 0 0.186731 -1.303246 -2.125538 13 1 0 -1.324550 -0.811246 -1.277627 14 6 0 -0.265303 -0.975244 1.205959 15 1 0 0.186731 -1.303246 2.125538 16 1 0 -1.324550 -0.811246 1.277627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921146 4.0316808 2.4712709 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU 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 231.7582086203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Optimis ing Chair and Boat TS\chair_ts_guess_optfreq_HF321G.chk Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) 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= 4495732. SCF Done: E(RHF) = -231.619321951 A.U. after 1 cycles Convg = 0.4181D-09 -V/T = 2.0017 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= 4252374. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 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= 4252566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17057 -11.16995 -11.16987 -11.16966 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10058 -1.03241 -0.95515 -0.87212 Alpha occ. eigenvalues -- -0.76454 -0.74765 -0.65476 -0.63093 -0.60680 Alpha occ. eigenvalues -- -0.57231 -0.52885 -0.50789 -0.50745 -0.50308 Alpha occ. eigenvalues -- -0.47908 -0.33690 -0.28125 Alpha virt. eigenvalues -- 0.14431 0.20649 0.28006 0.28806 0.30977 Alpha virt. eigenvalues -- 0.32784 0.33091 0.34105 0.37761 0.38028 Alpha virt. eigenvalues -- 0.38458 0.38828 0.41867 0.53035 0.53994 Alpha virt. eigenvalues -- 0.57325 0.57375 0.88005 0.88834 0.89354 Alpha virt. eigenvalues -- 0.93580 0.97947 0.98276 1.06964 1.07139 Alpha virt. eigenvalues -- 1.07506 1.09175 1.12137 1.14688 1.20022 Alpha virt. eigenvalues -- 1.26123 1.28984 1.29585 1.31556 1.33183 Alpha virt. eigenvalues -- 1.34298 1.38368 1.40626 1.41952 1.43395 Alpha virt. eigenvalues -- 1.45974 1.48881 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77700 1.95795 2.00044 2.28220 2.30783 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303658 0.407691 0.438454 -0.044509 -0.049777 0.438454 2 H 0.407691 0.468707 -0.042375 -0.002381 0.002276 -0.042375 3 C 0.438454 -0.042375 5.372760 0.387697 0.397107 -0.112907 4 H -0.044509 -0.002381 0.387697 0.471724 -0.024082 0.003387 5 H -0.049777 0.002276 0.397107 -0.024082 0.474408 0.000551 6 C 0.438454 -0.042375 -0.112907 0.003387 0.000551 5.372760 7 H -0.044509 -0.002381 0.003387 -0.000062 -0.000042 0.387697 8 H -0.049777 0.002276 0.000551 -0.000042 0.001858 0.397107 9 C -0.052533 0.000010 -0.055692 0.001078 -0.006382 -0.055692 10 H 0.000010 0.000004 0.000215 -0.000016 0.000397 0.000215 11 C -0.055692 0.000215 -0.018444 0.000186 0.000461 0.093350 12 H 0.001078 -0.000016 0.000186 0.000000 -0.000011 -0.010502 13 H -0.006382 0.000397 0.000461 -0.000011 -0.000005 -0.020965 14 C -0.055692 0.000215 0.093350 -0.010502 -0.020965 -0.018444 15 H 0.001078 -0.000016 -0.010502 -0.000289 -0.000561 0.000186 16 H -0.006382 0.000397 -0.020965 -0.000561 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044509 -0.049777 -0.052533 0.000010 -0.055692 0.001078 2 H -0.002381 0.002276 0.000010 0.000004 0.000215 -0.000016 3 C 0.003387 0.000551 -0.055692 0.000215 -0.018444 0.000186 4 H -0.000062 -0.000042 0.001078 -0.000016 0.000186 0.000000 5 H -0.000042 0.001858 -0.006382 0.000397 0.000461 -0.000011 6 C 0.387697 0.397107 -0.055692 0.000215 0.093350 -0.010502 7 H 0.471724 -0.024082 0.001078 -0.000016 -0.010502 -0.000289 8 H -0.024082 0.474408 -0.006382 0.000397 -0.020965 -0.000561 9 C 0.001078 -0.006382 5.303658 0.407691 0.438454 -0.044509 10 H -0.000016 0.000397 0.407691 0.468707 -0.042375 -0.002381 11 C -0.010502 -0.020965 0.438454 -0.042375 5.372760 0.387697 12 H -0.000289 -0.000561 -0.044509 -0.002381 0.387697 0.471724 13 H -0.000561 0.000958 -0.049777 0.002276 0.397107 -0.024082 14 C 0.000186 0.000461 0.438454 -0.042375 -0.112907 0.003387 15 H 0.000000 -0.000011 -0.044509 -0.002381 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049777 0.002276 0.000551 -0.000042 13 14 15 16 1 C -0.006382 -0.055692 0.001078 -0.006382 2 H 0.000397 0.000215 -0.000016 0.000397 3 C 0.000461 0.093350 -0.010502 -0.020965 4 H -0.000011 -0.010502 -0.000289 -0.000561 5 H -0.000005 -0.020965 -0.000561 0.000958 6 C -0.020965 -0.018444 0.000186 0.000461 7 H -0.000561 0.000186 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049777 0.438454 -0.044509 -0.049777 10 H 0.002276 -0.042375 -0.002381 0.002276 11 C 0.397107 -0.112907 0.003387 0.000551 12 H -0.024082 0.003387 -0.000062 -0.000042 13 H 0.474408 0.000551 -0.000042 0.001858 14 C 0.000551 5.372760 0.387697 0.397107 15 H -0.000042 0.387697 0.471724 -0.024082 16 H 0.001858 0.397107 -0.024082 0.474408 Mulliken atomic charges: 1 1 C -0.225170 2 H 0.207354 3 C -0.433284 4 H 0.218383 5 H 0.223810 6 C -0.433284 7 H 0.218383 8 H 0.223810 9 C -0.225170 10 H 0.207354 11 C -0.433284 12 H 0.218383 13 H 0.223810 14 C -0.433284 15 H 0.218383 16 H 0.223810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017816 2 H 0.000000 3 C 0.008908 4 H 0.000000 5 H 0.000000 6 C 0.008908 7 H 0.000000 8 H 0.000000 9 C -0.017816 10 H 0.000000 11 C 0.008908 12 H 0.000000 13 H 0.000000 14 C 0.008908 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212031 2 H 0.027404 3 C 0.084060 4 H 0.017971 5 H -0.009718 6 C 0.084060 7 H 0.017971 8 H -0.009718 9 C -0.212031 10 H 0.027404 11 C 0.084060 12 H 0.017971 13 H -0.009718 14 C 0.084060 15 H 0.017971 16 H -0.009718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184627 2 H 0.000000 3 C 0.092313 4 H 0.000000 5 H 0.000000 6 C 0.092313 7 H 0.000000 8 H 0.000000 9 C -0.184627 10 H 0.000000 11 C 0.092313 12 H 0.000000 13 H 0.000000 14 C 0.092313 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9132 YY= -44.3294 ZZ= -35.6437 XY= -2.0919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0489 YY= -5.3673 ZZ= 3.3184 XY= -2.0919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6102 YYYY= -404.2959 ZZZZ= -308.1182 XXXY= -3.8420 XXXZ= 0.0000 YYYX= -14.8633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6839 XXZZ= -68.8882 YYZZ= -111.3906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3988 N-N= 2.317582086203D+02 E-N=-1.001859216444D+03 KE= 2.312289547481D+02 Symmetry AG KE= 7.470627062946D+01 Symmetry BG KE= 3.950944563831D+01 Symmetry AU KE= 4.131982070858D+01 Symmetry BU KE= 7.569341777173D+01 Exact polarizability: 49.660 -5.660 64.255 0.000 0.000 70.940 Approx polarizability: 45.740 -7.233 63.973 0.000 0.000 69.200 Full mass-weighted force constant matrix: Low frequencies --- -817.8930 -13.9056 -8.3857 -0.0021 -0.0006 0.0010 Low frequencies --- 2.1513 209.1123 395.4684 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4509545 8.0196811 2.5595142 Diagonal vibrational hyperpolarizability: 0.0000009 -0.0000048 -0.0000132 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 AU AU AG Frequencies -- -817.8930 209.1123 395.4684 Red. masses -- 9.8858 2.2192 6.7558 Frc consts -- 3.8963 0.0572 0.6225 IR Inten -- 5.8136 1.5686 0.0000 Raman Activ -- 0.0000 0.0000 17.0014 Depolar (P) -- 0.0000 0.6925 0.3796 Depolar (U) -- 0.0000 0.8183 0.5503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 5 1 -0.06 -0.20 -0.04 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 8 1 0.06 0.20 -0.04 -0.15 0.17 -0.20 0.01 0.16 0.02 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 12 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 13 1 -0.06 -0.20 -0.04 0.15 -0.17 -0.20 -0.01 -0.16 0.02 14 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 15 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 16 1 0.06 0.20 -0.04 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 4 5 6 BG BU AG Frequencies -- 418.9192 421.8294 496.9733 Red. masses -- 4.3760 1.9983 1.8038 Frc consts -- 0.4525 0.2095 0.2625 IR Inten -- 0.0000 6.3559 0.0000 Raman Activ -- 17.2522 0.0000 3.8769 Depolar (P) -- 0.7500 0.7492 0.5445 Depolar (U) -- 0.8571 0.8566 0.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 -0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 7 1 0.05 -0.16 0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 8 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 0.08 -0.02 0.36 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 0.15 0.10 0.00 11 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 12 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 13 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 -0.08 0.02 0.36 14 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 15 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 16 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 7 8 9 BU AG BU Frequencies -- 527.8738 574.4888 875.9475 Red. masses -- 1.5779 2.6389 1.6009 Frc consts -- 0.2591 0.5131 0.7237 IR Inten -- 1.2888 0.0000 170.6981 Raman Activ -- 0.0000 36.0833 0.0000 Depolar (P) -- 0.5346 0.7494 0.7445 Depolar (U) -- 0.6967 0.8567 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 -0.06 -0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 0.05 0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 -0.24 0.00 -0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 0.01 0.19 0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 0.05 -0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.24 0.00 0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 8 1 0.01 0.19 -0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 9 6 0.05 -0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 -0.06 -0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 0.05 0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 12 1 -0.24 0.00 -0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 13 1 0.01 0.19 0.27 0.09 0.11 0.11 0.03 0.14 0.03 14 6 0.00 0.05 -0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 15 1 -0.24 0.00 0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 16 1 0.01 0.19 -0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 10 11 12 AG AU BG Frequencies -- 876.4458 904.7156 909.4040 Red. masses -- 1.3900 1.1804 1.1444 Frc consts -- 0.6291 0.5693 0.5576 IR Inten -- 0.0000 30.3333 0.0000 Raman Activ -- 9.7862 0.0000 0.7452 Depolar (P) -- 0.7229 0.5392 0.7500 Depolar (U) -- 0.8392 0.7006 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 0.08 0.29 0.19 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 7 1 0.16 0.31 -0.02 0.17 0.42 0.02 0.26 0.20 -0.11 8 1 -0.04 -0.14 0.06 0.05 0.18 0.03 -0.08 -0.29 0.19 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 11 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 12 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 13 1 0.04 0.14 0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.19 14 6 0.02 -0.01 0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 15 1 -0.16 -0.31 0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 16 1 0.04 0.14 -0.06 0.05 0.18 0.03 0.08 0.29 -0.19 13 14 15 AU AG BU Frequencies -- 1019.0382 1087.5892 1097.2769 Red. masses -- 1.2973 1.9414 1.2717 Frc consts -- 0.7937 1.3530 0.9021 IR Inten -- 3.4643 0.0000 38.7962 Raman Activ -- 0.0000 36.0239 0.0000 Depolar (P) -- 0.2168 0.1286 0.5529 Depolar (U) -- 0.3564 0.2279 0.7121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 0.33 0.00 0.16 0.42 0.00 3 6 0.08 0.00 -0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 4 1 -0.23 -0.01 -0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 5 1 0.10 0.24 0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 6 6 -0.08 0.00 -0.01 0.02 0.03 0.12 0.02 -0.01 0.06 7 1 0.23 0.01 -0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 8 1 -0.10 -0.24 0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 12 1 -0.23 -0.01 -0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 13 1 0.10 0.24 0.29 0.01 0.02 -0.09 0.05 0.24 0.08 14 6 -0.08 0.00 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 15 1 0.23 0.01 -0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 16 1 -0.10 -0.24 0.29 0.01 0.02 0.09 0.05 0.24 -0.08 16 17 18 BG BU AU Frequencies -- 1107.3003 1135.7201 1136.9769 Red. masses -- 1.0527 1.7036 1.0262 Frc consts -- 0.7605 1.2947 0.7816 IR Inten -- 0.0000 4.1968 2.7523 Raman Activ -- 3.5586 0.0000 0.0000 Depolar (P) -- 0.7500 0.4581 0.6339 Depolar (U) -- 0.8571 0.6284 0.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 0.06 0.32 0.00 0.00 0.00 0.16 3 6 -0.03 0.01 0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 4 1 0.10 -0.26 0.16 0.09 -0.31 0.27 -0.05 0.24 -0.12 5 1 0.03 0.23 -0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 6 6 0.03 -0.01 0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 7 1 -0.10 0.26 0.16 0.09 -0.31 -0.27 0.05 -0.24 -0.12 8 1 -0.03 -0.23 -0.25 0.04 0.04 0.02 0.08 0.35 0.18 9 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.06 0.32 0.00 0.00 0.00 0.16 11 6 0.03 -0.01 -0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 12 1 -0.10 0.26 -0.16 0.09 -0.31 0.27 -0.05 0.24 -0.12 13 1 -0.03 -0.23 0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 14 6 -0.03 0.01 -0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 15 1 0.10 -0.26 -0.16 0.09 -0.31 -0.27 0.05 -0.24 -0.12 16 1 0.03 0.23 0.25 0.04 0.04 0.02 0.08 0.35 0.18 19 20 21 AG AG BG Frequencies -- 1164.7392 1221.9607 1246.9386 Red. masses -- 1.2588 1.1708 1.2331 Frc consts -- 1.0061 1.0300 1.1296 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9021 12.4546 7.7135 Depolar (P) -- 0.6611 0.0848 0.7500 Depolar (U) -- 0.7959 0.1563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 2 1 0.05 0.19 0.00 -0.08 -0.28 0.00 0.00 0.00 -0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 -0.02 -0.07 0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 0.09 0.34 -0.06 5 1 -0.01 -0.16 0.00 -0.12 -0.43 -0.03 0.05 0.33 -0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 0.02 0.07 0.01 7 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 -0.09 -0.34 -0.06 8 1 -0.01 -0.16 0.00 -0.12 -0.43 0.03 -0.05 -0.33 -0.05 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.05 -0.19 0.00 0.08 0.28 0.00 0.00 0.00 0.01 11 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 0.02 0.07 -0.01 12 1 0.00 0.40 -0.20 0.01 -0.04 0.02 -0.09 -0.34 0.06 13 1 0.01 0.16 0.00 0.12 0.43 0.03 -0.05 -0.33 0.05 14 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 -0.02 -0.07 -0.01 15 1 0.00 0.40 0.20 0.01 -0.04 -0.02 0.09 0.34 0.06 16 1 0.01 0.16 0.00 0.12 0.43 -0.03 0.05 0.33 0.05 22 23 24 BU AU AG Frequencies -- 1266.8784 1368.2815 1391.8482 Red. masses -- 1.3427 1.4587 1.8750 Frc consts -- 1.2697 1.6090 2.1401 IR Inten -- 6.1704 2.9232 0.0000 Raman Activ -- 0.0000 0.0000 23.8856 Depolar (P) -- 0.7468 0.1621 0.2096 Depolar (U) -- 0.8551 0.2790 0.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.01 0.03 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 8 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.01 0.03 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 12 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 13 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 14 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 15 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 16 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 25 26 27 BG BU AU Frequencies -- 1412.3120 1414.6932 1575.5216 Red. masses -- 1.3635 1.9644 1.3997 Frc consts -- 1.6024 2.3163 2.0470 IR Inten -- 0.0000 1.1758 4.9514 Raman Activ -- 26.1168 0.0000 0.0000 Depolar (P) -- 0.7500 0.6508 0.4601 Depolar (U) -- 0.8571 0.7884 0.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 8 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 12 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 13 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 15 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 16 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 28 29 30 BG AU BU Frequencies -- 1606.1531 1678.0817 1679.6438 Red. masses -- 1.2426 1.4355 1.2237 Frc consts -- 1.8887 2.3817 2.0341 IR Inten -- 0.0000 0.1926 11.5234 Raman Activ -- 18.4097 0.0000 0.0000 Depolar (P) -- 0.7500 0.7485 0.7498 Depolar (U) -- 0.8571 0.8561 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 -0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 -0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 0.32 -0.07 0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 7 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 8 1 0.01 -0.08 0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 9 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 -0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 -0.01 0.00 11 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 12 1 -0.29 0.07 -0.19 0.29 0.01 0.08 0.32 -0.07 0.15 13 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 14 6 -0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 15 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 16 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 31 32 33 AG BG BU Frequencies -- 1680.8590 1732.8334 3299.6946 Red. masses -- 1.2191 2.5295 1.0605 Frc consts -- 2.0293 4.4750 6.8032 IR Inten -- 0.0000 0.0000 19.2535 Raman Activ -- 18.7198 3.3904 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 -0.20 0.02 -0.01 0.00 2 1 -0.03 0.02 0.00 0.00 0.00 0.34 -0.27 0.11 0.00 3 6 0.03 -0.01 0.06 0.03 -0.02 0.12 0.01 0.00 0.03 4 1 -0.33 0.06 -0.15 -0.22 0.03 -0.02 0.16 -0.11 -0.32 5 1 0.05 -0.07 -0.32 0.06 -0.04 -0.32 -0.26 0.05 -0.01 6 6 0.03 -0.01 -0.06 -0.03 0.02 0.12 0.01 0.00 -0.03 7 1 -0.33 0.06 0.15 0.22 -0.03 -0.02 0.16 -0.11 0.32 8 1 0.05 -0.07 0.32 -0.06 0.04 -0.32 -0.26 0.05 0.01 9 6 0.02 -0.02 0.00 0.00 0.00 0.20 0.02 -0.01 0.00 10 1 0.03 -0.02 0.00 0.00 0.00 -0.34 -0.27 0.11 0.00 11 6 -0.03 0.01 -0.06 -0.03 0.02 -0.12 0.01 0.00 0.03 12 1 0.33 -0.06 0.15 0.22 -0.03 0.02 0.16 -0.11 -0.32 13 1 -0.05 0.07 0.32 -0.06 0.04 0.32 -0.26 0.05 -0.01 14 6 -0.03 0.01 0.06 0.03 -0.02 -0.12 0.01 0.00 -0.03 15 1 0.33 -0.06 -0.15 -0.22 0.03 0.02 0.16 -0.11 0.32 16 1 -0.05 0.07 -0.32 0.06 -0.04 0.32 -0.26 0.05 0.01 34 35 36 BG AG AU Frequencies -- 3300.1906 3304.3574 3306.4862 Red. masses -- 1.0588 1.0637 1.0571 Frc consts -- 6.7944 6.8433 6.8091 IR Inten -- 0.0000 0.0000 41.8060 Raman Activ -- 47.9349 144.6197 0.0000 Depolar (P) -- 0.7500 0.2808 0.1645 Depolar (U) -- 0.8571 0.4384 0.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.37 0.15 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 4 1 0.17 -0.11 -0.32 0.15 -0.10 -0.29 -0.16 0.11 0.31 5 1 -0.32 0.06 -0.01 -0.23 0.04 -0.01 0.34 -0.06 0.02 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 7 1 -0.17 0.11 -0.32 0.15 -0.10 0.29 0.16 -0.11 0.31 8 1 0.32 -0.06 -0.01 -0.23 0.04 0.01 -0.34 0.06 0.02 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.37 -0.15 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 12 1 -0.17 0.11 0.32 -0.15 0.10 0.29 -0.16 0.11 0.31 13 1 0.32 -0.06 0.01 0.23 -0.04 0.01 0.34 -0.06 0.02 14 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 15 1 0.17 -0.11 0.32 -0.15 0.10 -0.29 0.16 -0.11 0.31 16 1 -0.32 0.06 0.01 0.23 -0.04 -0.01 -0.34 0.06 0.02 37 38 39 BU AG AU Frequencies -- 3316.7090 3319.3532 3372.8304 Red. masses -- 1.0876 1.0832 1.1146 Frc consts -- 7.0489 7.0319 7.4709 IR Inten -- 26.6240 0.0000 6.5380 Raman Activ -- 0.0000 323.1763 0.0000 Depolar (P) -- 0.7486 0.1386 0.7491 Depolar (U) -- 0.8562 0.2434 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.57 -0.23 0.00 -0.51 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 0.04 -0.02 -0.08 -0.06 0.04 0.12 0.14 -0.10 -0.29 5 1 -0.22 0.04 -0.01 0.27 -0.05 0.02 0.36 -0.06 0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 0.04 -0.02 0.08 -0.06 0.04 -0.12 -0.14 0.10 -0.29 8 1 -0.22 0.04 0.01 0.27 -0.05 -0.02 -0.36 0.06 0.03 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.57 -0.23 0.00 0.51 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 0.04 -0.02 -0.08 0.06 -0.04 -0.12 0.14 -0.10 -0.29 13 1 -0.22 0.04 -0.01 -0.27 0.05 -0.02 0.36 -0.06 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 0.04 -0.02 0.08 0.06 -0.04 0.12 -0.14 0.10 -0.29 16 1 -0.22 0.04 0.01 -0.27 0.05 0.02 -0.36 0.06 0.03 40 41 42 AG BG BU Frequencies -- 3378.4471 3378.7585 3383.2582 Red. masses -- 1.1146 1.1136 1.1123 Frc consts -- 7.4956 7.4905 7.5013 IR Inten -- 0.0000 0.0000 43.1065 Raman Activ -- 126.0441 93.9259 0.0000 Depolar (P) -- 0.6369 0.7500 0.7368 Depolar (U) -- 0.7782 0.8571 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.29 -0.13 0.10 0.28 -0.13 0.09 0.27 5 1 0.34 -0.06 0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.14 -0.10 0.29 0.13 -0.10 0.28 -0.13 0.09 -0.27 8 1 0.34 -0.06 -0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.14 0.10 0.29 0.13 -0.10 -0.28 -0.13 0.09 0.27 13 1 -0.34 0.06 -0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.14 0.10 -0.29 -0.13 0.10 -0.28 -0.13 0.09 -0.27 16 1 -0.34 0.06 0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.00875 447.63990 730.28870 X 0.02261 0.00000 0.99974 Y 0.99974 0.00000 -0.02261 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22039 0.19349 0.11860 Rotational constants (GHZ): 4.59211 4.03168 2.47127 1 imaginary frequencies ignored. Zero-point vibrational energy 400724.5 (Joules/Mol) 95.77546 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.87 568.99 602.73 606.92 715.03 (Kelvin) 759.49 826.56 1260.29 1261.01 1301.68 1308.43 1466.17 1564.80 1578.73 1593.16 1634.05 1635.85 1675.80 1758.13 1794.06 1822.75 1968.65 2002.56 2032.00 2035.43 2266.82 2310.89 2414.38 2416.63 2418.38 2493.16 4747.52 4748.23 4754.23 4757.29 4772.00 4775.80 4852.74 4860.83 4861.27 4867.75 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157990 Thermal correction to Enthalpy= 0.158934 Thermal correction to Gibbs Free Energy= 0.124774 Sum of electronic and zero-point Energies= -231.466694 Sum of electronic and thermal Energies= -231.461332 Sum of electronic and thermal Enthalpies= -231.460388 Sum of electronic and thermal Free Energies= -231.494548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.854 71.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.362 14.892 7.788 Vibration 1 0.642 1.827 2.051 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.405507D-57 -57.392001 -132.149966 Total V=0 0.648362D+13 12.811818 29.500300 Vib (Bot) 0.216258D-69 -69.665028 -160.409654 Vib (Bot) 1 0.950144D+00 -0.022211 -0.051142 Vib (Bot) 2 0.452187D+00 -0.344682 -0.793660 Vib (Bot) 3 0.419495D+00 -0.377274 -0.868705 Vib (Bot) 4 0.415674D+00 -0.381247 -0.877853 Vib (Bot) 5 0.331595D+00 -0.479391 -1.103840 Vib (Bot) 6 0.303568D+00 -0.517744 -1.192150 Vib (Bot) 7 0.266711D+00 -0.573959 -1.321590 Vib (V=0) 0.345773D+01 0.538791 1.240612 Vib (V=0) 1 0.157367D+01 0.196914 0.453412 Vib (V=0) 2 0.117415D+01 0.069722 0.160541 Vib (V=0) 3 0.115267D+01 0.061704 0.142079 Vib (V=0) 4 0.115022D+01 0.060781 0.139953 Vib (V=0) 5 0.109996D+01 0.041378 0.095277 Vib (V=0) 6 0.108494D+01 0.035405 0.081524 Vib (V=0) 7 0.106669D+01 0.028037 0.064558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641548D+05 4.807229 11.069054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172242 0.000086733 0.000000000 2 1 0.000011658 0.000008359 0.000000000 3 6 0.000177151 -0.000121990 0.000160543 4 1 -0.000053386 -0.000023992 0.000062828 5 1 -0.000013273 0.000019491 -0.000002328 6 6 0.000177151 -0.000121990 -0.000160543 7 1 -0.000053386 -0.000023992 -0.000062828 8 1 -0.000013273 0.000019491 0.000002328 9 6 0.000172242 -0.000086733 0.000000000 10 1 -0.000011658 -0.000008359 0.000000000 11 6 -0.000177151 0.000121990 -0.000160543 12 1 0.000053386 0.000023992 -0.000062828 13 1 0.000013273 -0.000019491 0.000002328 14 6 -0.000177151 0.000121990 0.000160543 15 1 0.000053386 0.000023992 0.000062828 16 1 0.000013273 -0.000019491 -0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177151 RMS 0.000090678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237643 RMS 0.000071467 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05200 0.01071 0.02133 0.02240 0.02508 Eigenvalues --- 0.02573 0.02887 0.03158 0.03569 0.03585 Eigenvalues --- 0.03760 0.04191 0.05643 0.07266 0.08685 Eigenvalues --- 0.10792 0.12330 0.12631 0.12690 0.13783 Eigenvalues --- 0.13852 0.16155 0.16991 0.17617 0.18682 Eigenvalues --- 0.22134 0.23390 0.28067 0.36211 0.36361 Eigenvalues --- 0.37308 0.38035 0.39161 0.39261 0.39716 Eigenvalues --- 0.41665 0.41865 0.43144 0.46295 0.53746 Eigenvalues --- 0.54349 0.556521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.14116 0.14116 -0.01829 -0.01262 R6 R7 R8 R9 R10 1 0.39596 0.21045 0.08194 0.21045 0.08194 R11 R12 R13 R14 R15 1 0.01829 0.01262 -0.39596 -0.21045 -0.08194 R16 R17 R18 R19 R20 1 -0.21045 -0.08194 0.00000 0.14116 -0.14116 R21 R22 R23 R24 A1 1 0.01829 0.01262 -0.01829 -0.01262 0.02072 A2 A3 A4 A5 A6 1 -0.02072 0.00000 0.07128 0.06402 0.02257 A7 A8 A9 A10 A11 1 -0.07128 -0.06402 -0.02257 -0.02072 0.02072 A12 A13 A14 A15 A16 1 0.00000 -0.07128 -0.06402 -0.02257 0.07128 A17 A18 D1 D2 D3 1 0.06402 0.02257 0.16824 -0.12865 0.17234 D4 D5 D6 D7 D8 1 -0.12455 0.16824 -0.12865 0.17234 -0.12455 D9 D10 D11 D12 D13 1 0.16824 -0.12865 0.17234 -0.12455 0.16824 D14 D15 D16 1 -0.12865 0.17234 -0.12455 Angle between quadratic step and forces= 71.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055265 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R3 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R4 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R5 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R6 3.81984 -0.00005 0.00000 -0.00178 -0.00178 3.81806 R7 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R8 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R9 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R10 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R11 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R12 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R13 3.81984 -0.00005 0.00000 -0.00178 -0.00178 3.81806 R14 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R15 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R16 4.64554 -0.00004 0.00000 -0.00224 -0.00224 4.64331 R17 4.52127 0.00003 0.00000 -0.00057 -0.00057 4.52070 R18 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R19 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R20 2.62480 0.00024 0.00000 0.00054 0.00054 2.62534 R21 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R22 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 R23 2.03314 0.00009 0.00000 0.00019 0.00019 2.03333 R24 2.03006 -0.00004 0.00000 -0.00004 -0.00004 2.03002 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A3 2.10326 0.00005 0.00000 -0.00011 -0.00011 2.10314 A4 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A5 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A6 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A7 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A8 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A9 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A10 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A11 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A12 2.10326 0.00005 0.00000 -0.00011 -0.00011 2.10314 A13 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A14 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A15 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A16 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07708 A17 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A18 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 -0.31578 0.00002 0.00000 0.00021 0.00021 -0.31556 D2 -2.87151 0.00000 0.00000 0.00047 0.00047 -2.87103 D3 -3.10341 0.00001 0.00000 0.00073 0.00073 -3.10268 D4 0.62404 -0.00001 0.00000 0.00099 0.00099 0.62503 D5 0.31578 -0.00002 0.00000 -0.00021 -0.00021 0.31556 D6 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87103 D7 3.10341 -0.00001 0.00000 -0.00073 -0.00073 3.10268 D8 -0.62404 0.00001 0.00000 -0.00099 -0.00099 -0.62503 D9 0.31578 -0.00002 0.00000 -0.00021 -0.00021 0.31556 D10 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87103 D11 3.10341 -0.00001 0.00000 -0.00073 -0.00073 3.10268 D12 -0.62404 0.00001 0.00000 -0.00099 -0.00099 -0.62503 D13 -0.31578 0.00002 0.00000 0.00021 0.00021 -0.31556 D14 -2.87151 0.00000 0.00000 0.00047 0.00047 -2.87103 D15 -3.10341 0.00001 0.00000 0.00073 0.00073 -3.10268 D16 0.62404 -0.00001 0.00000 0.00099 0.00099 0.62503 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-5.267240D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.389 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.389 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0214 -DE/DX = -0.0001 ! ! R7 R(3,15) 2.4583 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3926 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4583 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3926 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0759 -DE/DX = 0.0001 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,11) 2.0214 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.4583 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3926 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4583 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.389 -DE/DX = 0.0002 ! ! R20 R(9,14) 1.389 -DE/DX = 0.0002 ! ! R21 R(11,12) 1.0759 -DE/DX = 0.0001 ! ! R22 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0759 -DE/DX = 0.0001 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1928 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1928 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5077 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0168 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8768 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0168 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8768 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8157 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1928 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.5077 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0168 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8768 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8157 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0168 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8768 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8157 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0926 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5254 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.8125 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.7547 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0926 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5254 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.8125 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.7547 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0926 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5254 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.8125 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.7547 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0926 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5254 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.8125 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 35.7547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,-0.2653026807,1.4150072361,0.|H,-1.2637832548,1.8156696081,0.|C,0 .2653026807,0.9752440239,1.20595928|H,-0.1867312663,1.3032457445,2.125 53809|H,1.3245500154,0.8112459296,1.27762727|C,0.2653026807,0.97524402 39,-1.20595928|H,-0.1867312663,1.3032457445,-2.12553809|H,1.3245500154 ,0.8112459296,-1.27762727|C,0.2653026807,-1.4150072361,0.|H,1.26378325 48,-1.8156696081,0.|C,-0.2653026807,-0.9752440239,-1.20595928|H,0.1867 312663,-1.3032457445,-2.12553809|H,-1.3245500154,-0.8112459296,-1.2776 2727|C,-0.2653026807,-0.9752440239,1.20595928|H,0.1867312663,-1.303245 7445,2.12553809|H,-1.3245500154,-0.8112459296,1.27762727||Version=IA32 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 10:45:43 2015.