Entering Link 1 = C:\G03W\l1.exe PID= 3172. 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_modredundant_optfreq_HF321G.chk Default route: MaxDisk=2000MB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=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=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 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 -0.27543 1.44619 0. H -1.28071 1.82988 0. C 0.27543 1.06496 1.20796 H -0.19068 1.36232 2.12906 H 1.32813 0.8686 1.27519 C 0.27543 1.06496 -1.20796 H -0.19068 1.36232 -2.12906 H 1.32813 0.8686 -1.27519 C 0.27543 -1.44619 0. H 1.28071 -1.82988 0. C -0.27543 -1.06496 -1.20796 H 0.19068 -1.36232 -2.12906 H -1.32813 -0.8686 -1.27519 C -0.27543 -1.06496 1.20796 H 0.19068 -1.36232 2.12906 H -1.32813 -0.8686 1.27519 The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.8447 estimate D2E/DX2 ! ! R6 R(1,14) 2.7866 estimate D2E/DX2 ! ! R7 R(1,16) 2.8447 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.073 estimate D2E/DX2 ! ! R10 R(3,9) 2.7866 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5976 estimate D2E/DX2 ! ! R13 R(3,16) 2.5129 estimate D2E/DX2 ! ! R14 R(4,14) 2.5976 estimate D2E/DX2 ! ! R15 R(5,9) 2.8447 estimate D2E/DX2 ! ! R16 R(5,14) 2.5129 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.073 estimate D2E/DX2 ! ! R19 R(6,9) 2.7866 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,12) 2.5976 estimate D2E/DX2 ! ! R22 R(6,13) 2.5129 estimate D2E/DX2 ! ! R23 R(7,11) 2.5976 estimate D2E/DX2 ! ! R24 R(8,9) 2.8447 estimate D2E/DX2 ! ! R25 R(8,11) 2.5129 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.073 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0997 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0997 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9755 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0251 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7744 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9998 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0251 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.7744 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9998 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.0997 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0997 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9755 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0251 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7744 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.9998 estimate D2E/DX2 ! ! A16 A(9,14,15) 120.0251 estimate D2E/DX2 ! ! A17 A(9,14,16) 119.7744 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9998 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4051 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6575 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -178.7225 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 28.025 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 14.4051 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 167.6575 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 178.7225 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -28.025 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 14.4051 estimate D2E/DX2 ! ! D10 D(10,9,11,13) 167.6575 estimate D2E/DX2 ! ! D11 D(14,9,11,12) 178.7225 estimate D2E/DX2 ! ! D12 D(14,9,11,13) -28.025 estimate D2E/DX2 ! ! D13 D(10,9,14,15) -14.4051 estimate D2E/DX2 ! ! D14 D(10,9,14,16) -167.6575 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -178.7225 estimate D2E/DX2 ! ! D16 D(11,9,14,16) 28.025 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 -0.275434 1.446193 0.000000 2 1 0 -1.280713 1.829881 0.000000 3 6 0 0.275434 1.064962 1.207958 4 1 0 -0.190683 1.362323 2.129060 5 1 0 1.328129 0.868596 1.275194 6 6 0 0.275434 1.064962 -1.207958 7 1 0 -0.190683 1.362323 -2.129060 8 1 0 1.328129 0.868596 -1.275194 9 6 0 0.275434 -1.446193 0.000000 10 1 0 1.280713 -1.829881 0.000000 11 6 0 -0.275434 -1.064962 -1.207958 12 1 0 0.190683 -1.362323 -2.129060 13 1 0 -1.328129 -0.868596 -1.275194 14 6 0 -0.275434 -1.064962 1.207958 15 1 0 0.190683 -1.362323 2.129060 16 1 0 -1.328129 -0.868596 1.275194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381288 2.113258 0.000000 4 H 2.132397 2.437145 1.074299 0.000000 5 H 2.128651 3.058798 1.072961 1.810979 0.000000 6 C 1.381288 2.113258 2.415917 3.382511 2.704213 7 H 2.132397 2.437145 3.382511 4.258121 3.760253 8 H 2.128651 3.058798 2.704213 3.760253 2.550388 9 C 2.944377 3.626881 2.786587 3.554986 2.844739 10 H 3.626881 4.467076 3.293914 4.109510 2.984987 11 C 2.786587 3.293914 3.267520 4.127298 3.532154 12 H 3.554986 4.109510 4.127298 5.069588 4.226077 13 H 2.844739 2.984987 3.532154 4.226077 4.071612 14 C 2.786587 3.293914 2.200008 2.597561 2.512884 15 H 3.554986 4.109510 2.597561 2.751206 2.645727 16 H 2.844739 2.984987 2.512884 2.645727 3.173885 6 7 8 9 10 6 C 0.000000 7 H 1.074299 0.000000 8 H 1.072961 1.810979 0.000000 9 C 2.786587 3.554986 2.844739 0.000000 10 H 3.293914 4.109510 2.984987 1.076012 0.000000 11 C 2.200008 2.597561 2.512884 1.381288 2.113258 12 H 2.597561 2.751206 2.645727 2.132397 2.437145 13 H 2.512884 2.645727 3.173885 2.128651 3.058798 14 C 3.267520 4.127298 3.532154 1.381288 2.113258 15 H 4.127298 5.069588 4.226077 2.132397 2.437145 16 H 3.532154 4.226077 4.071612 2.128651 3.058798 11 12 13 14 15 11 C 0.000000 12 H 1.074299 0.000000 13 H 1.072961 1.810979 0.000000 14 C 2.415917 3.382511 2.704213 0.000000 15 H 3.382511 4.258121 3.760253 1.074299 0.000000 16 H 2.704213 3.760253 2.550388 1.072961 1.810979 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 -0.275434 1.446193 0.000000 2 1 0 -1.280713 1.829881 0.000000 3 6 0 0.275434 1.064962 1.207958 4 1 0 -0.190683 1.362323 2.129060 5 1 0 1.328129 0.868596 1.275194 6 6 0 0.275434 1.064962 -1.207958 7 1 0 -0.190683 1.362323 -2.129060 8 1 0 1.328129 0.868596 -1.275194 9 6 0 0.275434 -1.446193 0.000000 10 1 0 1.280713 -1.829881 0.000000 11 6 0 -0.275434 -1.064962 -1.207958 12 1 0 0.190683 -1.362323 -2.129060 13 1 0 -1.328129 -0.868596 -1.275194 14 6 0 -0.275434 -1.064962 1.207958 15 1 0 0.190683 -1.362323 2.129060 16 1 0 -1.328129 -0.868596 1.275194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617791 3.6639514 2.3301741 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 227.7215831760 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 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 (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. 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) = -231.615184936 A.U. after 10 cycles Convg = 0.5831D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16988 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75809 -0.74718 -0.65311 -0.63690 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52958 -0.51242 -0.50421 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30059 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28176 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32720 0.32984 0.37697 0.38178 Alpha virt. eigenvalues -- 0.38743 0.38744 0.41750 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87536 0.88083 0.88579 Alpha virt. eigenvalues -- 0.93207 0.98203 0.99650 1.06223 1.07158 Alpha virt. eigenvalues -- 1.07226 1.08356 1.11641 1.13239 1.18321 Alpha virt. eigenvalues -- 1.24303 1.30019 1.30327 1.31629 1.33874 Alpha virt. eigenvalues -- 1.34736 1.38109 1.40391 1.41084 1.43294 Alpha virt. eigenvalues -- 1.46195 1.51033 1.60780 1.64809 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86357 1.97268 2.23369 2.26203 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405901 0.441282 -0.046127 -0.051652 0.441282 2 H 0.405901 0.464215 -0.040903 -0.002141 0.002195 -0.040903 3 C 0.441282 -0.040903 5.304131 0.389705 0.397101 -0.106025 4 H -0.046127 -0.002141 0.389705 0.470983 -0.023619 0.003066 5 H -0.051652 0.002195 0.397101 -0.023619 0.469713 0.000587 6 C 0.441282 -0.040903 -0.106025 0.003066 0.000587 5.304131 7 H -0.046127 -0.002141 0.003066 -0.000058 -0.000016 0.389705 8 H -0.051652 0.002195 0.000587 -0.000016 0.001812 0.397101 9 C -0.038492 0.000026 -0.036300 0.000512 -0.003741 -0.036300 10 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000132 11 C -0.036300 0.000132 -0.016857 0.000124 0.000322 0.096416 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006577 13 H -0.003741 0.000265 0.000322 -0.000005 0.000002 -0.011849 14 C -0.036300 0.000132 0.096416 -0.006577 -0.011849 -0.016857 15 H 0.000512 -0.000007 -0.006577 -0.000047 -0.000245 0.000124 16 H -0.003741 0.000265 -0.011849 -0.000245 0.000523 0.000322 7 8 9 10 11 12 1 C -0.046127 -0.051652 -0.038492 0.000026 -0.036300 0.000512 2 H -0.002141 0.002195 0.000026 0.000003 0.000132 -0.000007 3 C 0.003066 0.000587 -0.036300 0.000132 -0.016857 0.000124 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003741 0.000265 0.000322 -0.000005 6 C 0.389705 0.397101 -0.036300 0.000132 0.096416 -0.006577 7 H 0.470983 -0.023619 0.000512 -0.000007 -0.006577 -0.000047 8 H -0.023619 0.469713 -0.003741 0.000265 -0.011849 -0.000245 9 C 0.000512 -0.003741 5.272811 0.405901 0.441282 -0.046127 10 H -0.000007 0.000265 0.405901 0.464215 -0.040903 -0.002141 11 C -0.006577 -0.011849 0.441282 -0.040903 5.304131 0.389705 12 H -0.000047 -0.000245 -0.046127 -0.002141 0.389705 0.470983 13 H -0.000245 0.000523 -0.051652 0.002195 0.397101 -0.023619 14 C 0.000124 0.000322 0.441282 -0.040903 -0.106025 0.003066 15 H 0.000000 -0.000005 -0.046127 -0.002141 0.003066 -0.000058 16 H -0.000005 0.000002 -0.051652 0.002195 0.000587 -0.000016 13 14 15 16 1 C -0.003741 -0.036300 0.000512 -0.003741 2 H 0.000265 0.000132 -0.000007 0.000265 3 C 0.000322 0.096416 -0.006577 -0.011849 4 H -0.000005 -0.006577 -0.000047 -0.000245 5 H 0.000002 -0.011849 -0.000245 0.000523 6 C -0.011849 -0.016857 0.000124 0.000322 7 H -0.000245 0.000124 0.000000 -0.000005 8 H 0.000523 0.000322 -0.000005 0.000002 9 C -0.051652 0.441282 -0.046127 -0.051652 10 H 0.002195 -0.040903 -0.002141 0.002195 11 C 0.397101 -0.106025 0.003066 0.000587 12 H -0.023619 0.003066 -0.000058 -0.000016 13 H 0.469713 0.000587 -0.000016 0.001812 14 C 0.000587 5.304131 0.389705 0.397101 15 H -0.000016 0.389705 0.470983 -0.023619 16 H 0.001812 0.397101 -0.023619 0.469713 Mulliken atomic charges: 1 1 C -0.248194 2 H 0.210774 3 C -0.414353 4 H 0.214453 5 H 0.218610 6 C -0.414353 7 H 0.214453 8 H 0.218610 9 C -0.248194 10 H 0.210774 11 C -0.414353 12 H 0.214453 13 H 0.218610 14 C -0.414353 15 H 0.214453 16 H 0.218610 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037420 2 H 0.000000 3 C 0.018710 4 H 0.000000 5 H 0.000000 6 C 0.018710 7 H 0.000000 8 H 0.000000 9 C -0.037420 10 H 0.000000 11 C 0.018710 12 H 0.000000 13 H 0.000000 14 C 0.018710 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6462 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= -36.6881 YY= -43.8952 ZZ= -35.6233 XY= -2.0531 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0474 YY= -5.1596 ZZ= 3.1122 XY= -2.0531 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= -87.4287 YYYY= -440.6213 ZZZZ= -307.7780 XXXY= -5.6454 XXXZ= 0.0000 YYYX= -17.7317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2164 XXZZ= -68.9445 YYZZ= -116.2221 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0976 N-N= 2.277215831760D+02 E-N=-9.937158337261D+02 KE= 2.311155424857D+02 Symmetry AG KE= 7.469757563757D+01 Symmetry BG KE= 3.950940018842D+01 Symmetry AU KE= 4.126225206996D+01 Symmetry BU KE= 7.564631458976D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006586 0.000000470 0.000000000 2 1 0.000015849 -0.000006179 0.000000000 3 6 -0.002831726 -0.010909022 0.000052265 4 1 0.000023831 -0.000016649 -0.000016802 5 1 -0.000043579 -0.000010295 -0.000009858 6 6 -0.002831726 -0.010909022 -0.000052265 7 1 0.000023831 -0.000016649 0.000016802 8 1 -0.000043579 -0.000010295 0.000009858 9 6 0.000006586 -0.000000470 0.000000000 10 1 -0.000015849 0.000006179 0.000000000 11 6 0.002831726 0.010909022 -0.000052265 12 1 -0.000023831 0.000016649 0.000016802 13 1 0.000043579 0.000010295 0.000009858 14 6 0.002831726 0.010909022 0.000052265 15 1 -0.000023831 0.000016649 -0.000016802 16 1 0.000043579 0.000010295 -0.000009858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909022 RMS 0.003253608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003347715 RMS 0.001068895 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275481 1.446117 -0.000044 2 1 0 -1.280741 1.829854 -0.000048 3 6 0 0.275347 1.064571 1.208087 4 1 0 -0.190860 1.362355 2.129220 5 1 0 1.328266 0.868537 1.275290 6 6 0 0.275451 1.064966 -1.208064 7 1 0 -0.190596 1.362391 -2.129141 8 1 0 1.328151 0.868573 -1.275301 9 6 0 0.275481 -1.446117 -0.000044 10 1 0 1.280741 -1.829854 -0.000048 11 6 0 -0.275451 -1.064966 -1.208064 12 1 0 0.190596 -1.362391 -2.129141 13 1 0 -1.328151 -0.868573 -1.275301 14 6 0 -0.275347 -1.064571 1.208087 15 1 0 0.190860 -1.362355 2.129220 16 1 0 -1.328266 -0.868537 1.275290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381510 2.113447 0.000000 4 H 2.132591 2.437248 1.074482 0.000000 5 H 2.128868 3.059009 1.073119 1.811297 0.000000 6 C 1.381345 2.113313 2.416151 3.382802 2.704450 7 H 2.132433 2.437207 3.382735 4.258362 3.760450 8 H 2.128726 3.058864 2.704446 3.760583 2.550591 9 C 2.944244 3.626819 2.786240 3.555103 2.844724 10 H 3.626819 4.467064 3.293646 4.109695 2.984973 11 C 2.786548 3.293918 3.267429 4.127531 3.532335 12 H 3.554996 4.109538 4.127277 5.069852 4.226285 13 H 2.844676 2.984967 3.532063 4.226256 4.071808 14 C 2.786240 3.293646 2.199206 2.597228 2.512568 15 H 3.555103 4.109695 2.597228 2.751320 2.645709 16 H 2.844724 2.984973 2.512568 2.645709 3.174050 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072972 1.810937 0.000000 9 C 2.786548 3.554996 2.844676 0.000000 10 H 3.293918 4.109538 2.984967 1.076012 0.000000 11 C 2.200024 2.597623 2.512893 1.381345 2.113313 12 H 2.597623 2.751317 2.645803 2.132433 2.437207 13 H 2.512893 2.645803 3.173896 2.128726 3.058864 14 C 3.267429 4.127277 3.532063 1.381510 2.113447 15 H 4.127531 5.069852 4.226256 2.132591 2.437248 16 H 3.532335 4.226285 4.071808 2.128868 3.059009 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.072972 1.810937 0.000000 14 C 2.416151 3.382735 2.704446 0.000000 15 H 3.382802 4.258362 3.760583 1.074482 0.000000 16 H 2.704450 3.760450 2.550591 1.073119 1.811297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275404 1.446131 -0.000039 2 1 0 -1.280643 1.829923 -0.000043 3 6 0 0.275404 1.064556 1.208092 4 1 0 -0.190787 1.362366 2.129225 5 1 0 1.328313 0.868466 1.275294 6 6 0 0.275508 1.064952 -1.208059 7 1 0 -0.190524 1.362401 -2.129137 8 1 0 1.328197 0.868502 -1.275297 9 6 0 0.275404 -1.446131 -0.000039 10 1 0 1.280643 -1.829923 -0.000043 11 6 0 -0.275508 -1.064952 -1.208059 12 1 0 0.190524 -1.362401 -2.129137 13 1 0 -1.328197 -0.868502 -1.275297 14 6 0 -0.275404 -1.064556 1.208092 15 1 0 0.190787 -1.362366 2.129225 16 1 0 -1.328313 -0.868466 1.275294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610464 3.6645985 2.3302679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7168785536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.615201579 A.U. after 8 cycles Convg = 0.9968D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085819 -0.000044441 -0.000066752 2 1 0.000017574 -0.000009974 0.000002280 3 6 -0.002835030 -0.010934346 0.000063292 4 1 0.000094219 -0.000065191 -0.000122531 5 1 -0.000157645 0.000017926 -0.000003121 6 6 -0.002844732 -0.010779435 0.000112985 7 1 0.000001853 -0.000016724 -0.000002586 8 1 -0.000056085 -0.000023084 0.000016433 9 6 -0.000085819 0.000044441 -0.000066752 10 1 -0.000017574 0.000009974 0.000002280 11 6 0.002844732 0.010779435 0.000112985 12 1 -0.000001853 0.000016724 -0.000002586 13 1 0.000056085 0.000023084 0.000016433 14 6 0.002835030 0.010934346 0.000063292 15 1 -0.000094219 0.000065191 -0.000122531 16 1 0.000157645 -0.000017926 -0.000003121 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934346 RMS 0.003240207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003309316 RMS 0.001054385 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275481 1.446117 0.000044 2 1 0 -1.280741 1.829854 0.000048 3 6 0 0.275451 1.064966 1.208064 4 1 0 -0.190596 1.362391 2.129141 5 1 0 1.328151 0.868573 1.275301 6 6 0 0.275347 1.064571 -1.208087 7 1 0 -0.190860 1.362355 -2.129220 8 1 0 1.328266 0.868537 -1.275290 9 6 0 0.275481 -1.446117 0.000044 10 1 0 1.280741 -1.829854 0.000048 11 6 0 -0.275347 -1.064571 -1.208087 12 1 0 0.190860 -1.362355 -2.129220 13 1 0 -1.328266 -0.868537 -1.275290 14 6 0 -0.275451 -1.064966 1.208064 15 1 0 0.190596 -1.362391 2.129141 16 1 0 -1.328151 -0.868573 1.275301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381345 2.113313 0.000000 4 H 2.132433 2.437207 1.074265 0.000000 5 H 2.128726 3.058864 1.072972 1.810937 0.000000 6 C 1.381510 2.113447 2.416151 3.382735 2.704446 7 H 2.132591 2.437248 3.382802 4.258362 3.760583 8 H 2.128868 3.059009 2.704450 3.760450 2.550591 9 C 2.944244 3.626819 2.786548 3.554996 2.844676 10 H 3.626819 4.467064 3.293918 4.109538 2.984967 11 C 2.786240 3.293646 3.267429 4.127277 3.532063 12 H 3.555103 4.109695 4.127531 5.069852 4.226256 13 H 2.844724 2.984973 3.532335 4.226285 4.071808 14 C 2.786548 3.293918 2.200024 2.597623 2.512893 15 H 3.554996 4.109538 2.597623 2.751317 2.645803 16 H 2.844676 2.984967 2.512893 2.645803 3.173896 6 7 8 9 10 6 C 0.000000 7 H 1.074482 0.000000 8 H 1.073119 1.811297 0.000000 9 C 2.786240 3.555103 2.844724 0.000000 10 H 3.293646 4.109695 2.984973 1.076012 0.000000 11 C 2.199206 2.597228 2.512568 1.381510 2.113447 12 H 2.597228 2.751320 2.645709 2.132591 2.437248 13 H 2.512568 2.645709 3.174050 2.128868 3.059009 14 C 3.267429 4.127531 3.532335 1.381345 2.113313 15 H 4.127277 5.069852 4.226285 2.132433 2.437207 16 H 3.532063 4.226256 4.071808 2.128726 3.058864 11 12 13 14 15 11 C 0.000000 12 H 1.074482 0.000000 13 H 1.073119 1.811297 0.000000 14 C 2.416151 3.382802 2.704450 0.000000 15 H 3.382735 4.258362 3.760450 1.074265 0.000000 16 H 2.704446 3.760583 2.550591 1.072972 1.810937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275404 1.446131 -0.000039 2 1 0 1.280643 1.829923 -0.000043 3 6 0 -0.275508 1.064952 -1.208059 4 1 0 0.190524 1.362401 -2.129137 5 1 0 -1.328197 0.868502 -1.275297 6 6 0 -0.275404 1.064556 1.208092 7 1 0 0.190787 1.362366 2.129225 8 1 0 -1.328313 0.868466 1.275294 9 6 0 -0.275404 -1.446131 -0.000039 10 1 0 -1.280643 -1.829923 -0.000043 11 6 0 0.275404 -1.064556 1.208092 12 1 0 -0.190787 -1.362366 2.129225 13 1 0 1.328313 -0.868466 1.275294 14 6 0 0.275508 -1.064952 -1.208059 15 1 0 -0.190524 -1.362401 -2.129137 16 1 0 1.328197 -0.868502 -1.275297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610464 3.6645985 2.3302679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7168785536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.615201579 A.U. after 12 cycles Convg = 0.8476D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085817 -0.000044432 0.000066690 2 1 0.000017572 -0.000009981 -0.000002282 3 6 -0.002844727 -0.010779496 -0.000112945 4 1 0.000001854 -0.000016725 0.000002582 5 1 -0.000056084 -0.000023071 -0.000016434 6 6 -0.002835028 -0.010934284 -0.000063262 7 1 0.000094216 -0.000065201 0.000122531 8 1 -0.000157650 0.000017921 0.000003121 9 6 -0.000085817 0.000044432 0.000066690 10 1 -0.000017572 0.000009981 -0.000002282 11 6 0.002835028 0.010934284 -0.000063262 12 1 -0.000094216 0.000065201 0.000122531 13 1 0.000157650 -0.000017921 0.000003121 14 6 0.002844727 0.010779496 -0.000112945 15 1 -0.000001854 0.000016725 0.000002582 16 1 0.000056084 0.000023071 -0.000016434 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934284 RMS 0.003240206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003309294 RMS 0.001054385 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04172 -0.00020 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02423 0.02566 0.02609 Eigenvalues --- 0.02855 0.10579 0.12561 0.13774 0.14440 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18773 0.32774 0.33013 Eigenvalues --- 0.33530 0.33749 0.33812 0.34927 0.35812 Eigenvalues --- 0.36469 0.36480 0.36634 0.43579 0.43873 Eigenvalues --- 0.45355 0.461591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10947 0.10926 -0.15289 0.03260 R6 R7 R8 R9 R10 1 0.15397 -0.03249 -0.00703 -0.00096 0.15397 R11 R12 R13 R14 R15 1 0.37508 0.21707 0.09962 0.21707 -0.03249 R16 R17 R18 R19 R20 1 0.09962 0.00695 0.00078 -0.15289 -0.37440 R21 R22 R23 R24 R25 1 -0.21745 -0.09956 -0.21745 0.03260 -0.09956 R26 R27 R28 R29 R30 1 -0.00003 0.10926 -0.10947 0.00695 0.00078 R31 R32 A1 A2 A3 1 -0.00703 -0.00096 0.01142 -0.01111 -0.00040 A4 A5 A6 A7 A8 1 0.05009 0.04775 0.01650 -0.05014 -0.04767 A9 A10 A11 A12 A13 1 -0.01629 -0.01111 0.01142 -0.00040 -0.05014 A14 A15 A16 A17 A18 1 -0.04767 -0.01629 0.05009 0.04775 0.01650 D1 D2 D3 D4 D5 1 0.16271 -0.11814 0.16477 -0.11608 0.16266 D6 D7 D8 D9 D10 1 -0.11758 0.16398 -0.11626 0.16266 -0.11758 D11 D12 D13 D14 D15 1 0.16398 -0.11626 0.16271 -0.11814 0.16477 D16 1 -0.11608 RFO step: Lambda0=1.422874658D-09 Lambda=-7.50615498D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561894 RMS(Int)= 0.00039147 Iteration 2 RMS(Cart)= 0.00030248 RMS(Int)= 0.00027168 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00002 0.00000 -0.00108 -0.00108 2.03229 R2 2.61026 0.00120 0.00000 0.00026 0.00017 2.61042 R3 2.61026 0.00120 0.00000 -0.00023 -0.00032 2.60993 R4 5.26589 -0.00164 0.00000 -0.04268 -0.04276 5.22313 R5 5.37578 -0.00033 0.00000 -0.01834 -0.01804 5.35773 R6 5.26589 -0.00164 0.00000 -0.04265 -0.04273 5.22316 R7 5.37578 -0.00033 0.00000 -0.01818 -0.01788 5.35790 R8 2.03013 0.00061 0.00000 0.00076 0.00077 2.03090 R9 2.02760 0.00068 0.00000 -0.00027 -0.00027 2.02733 R10 5.26589 -0.00164 0.00000 -0.04265 -0.04273 5.22316 R11 4.15741 -0.00335 0.00000 -0.10033 -0.10041 4.05700 R12 4.90868 -0.00116 0.00000 -0.06839 -0.06841 4.84027 R13 4.74866 -0.00132 0.00000 -0.06371 -0.06387 4.68480 R14 4.90868 -0.00116 0.00000 -0.06839 -0.06841 4.84027 R15 5.37578 -0.00033 0.00000 -0.01818 -0.01788 5.35790 R16 4.74866 -0.00132 0.00000 -0.06371 -0.06387 4.68480 R17 2.03013 0.00061 0.00000 0.00083 0.00083 2.03096 R18 2.02760 0.00068 0.00000 -0.00021 -0.00021 2.02739 R19 5.26589 -0.00164 0.00000 -0.04268 -0.04276 5.22313 R20 4.15741 -0.00335 0.00000 -0.10058 -0.10066 4.05675 R21 4.90868 -0.00116 0.00000 -0.06866 -0.06867 4.84001 R22 4.74866 -0.00132 0.00000 -0.06464 -0.06480 4.68386 R23 4.90868 -0.00116 0.00000 -0.06866 -0.06867 4.84001 R24 5.37578 -0.00033 0.00000 -0.01834 -0.01804 5.35773 R25 4.74866 -0.00132 0.00000 -0.06464 -0.06480 4.68386 R26 2.03337 -0.00002 0.00000 -0.00108 -0.00108 2.03229 R27 2.61026 0.00120 0.00000 -0.00023 -0.00032 2.60993 R28 2.61026 0.00120 0.00000 0.00026 0.00017 2.61042 R29 2.03013 0.00061 0.00000 0.00083 0.00083 2.03096 R30 2.02760 0.00068 0.00000 -0.00021 -0.00021 2.02739 R31 2.03013 0.00061 0.00000 0.00076 0.00077 2.03090 R32 2.02760 0.00068 0.00000 -0.00027 -0.00027 2.02733 A1 2.06123 -0.00002 0.00000 0.00281 0.00260 2.06383 A2 2.06123 -0.00002 0.00000 0.00287 0.00265 2.06388 A3 2.12887 -0.00005 0.00000 -0.01652 -0.01705 2.11182 A4 2.09483 -0.00051 0.00000 -0.01164 -0.01205 2.08278 A5 2.09046 -0.00037 0.00000 -0.00807 -0.00867 2.08179 A6 2.00713 0.00003 0.00000 -0.00309 -0.00356 2.00357 A7 2.09483 -0.00051 0.00000 -0.01162 -0.01203 2.08280 A8 2.09046 -0.00037 0.00000 -0.00801 -0.00861 2.08185 A9 2.00713 0.00003 0.00000 -0.00308 -0.00354 2.00359 A10 2.06123 -0.00002 0.00000 0.00287 0.00265 2.06388 A11 2.06123 -0.00002 0.00000 0.00281 0.00260 2.06383 A12 2.12887 -0.00005 0.00000 -0.01652 -0.01705 2.11182 A13 2.09483 -0.00051 0.00000 -0.01162 -0.01203 2.08280 A14 2.09046 -0.00037 0.00000 -0.00801 -0.00861 2.08185 A15 2.00713 0.00003 0.00000 -0.00308 -0.00354 2.00359 A16 2.09483 -0.00051 0.00000 -0.01164 -0.01205 2.08278 A17 2.09046 -0.00037 0.00000 -0.00807 -0.00867 2.08179 A18 2.00713 0.00003 0.00000 -0.00309 -0.00356 2.00357 D1 -0.25142 -0.00104 0.00000 -0.03480 -0.03462 -0.28604 D2 -2.92618 0.00104 0.00000 0.02114 0.02100 -2.90518 D3 -3.11930 -0.00061 0.00000 0.01022 0.01022 -3.10907 D4 0.48913 0.00147 0.00000 0.06616 0.06584 0.55497 D5 0.25142 0.00104 0.00000 0.03464 0.03447 0.28588 D6 2.92618 -0.00104 0.00000 -0.02108 -0.02094 2.90524 D7 3.11930 0.00061 0.00000 -0.01038 -0.01038 3.10891 D8 -0.48913 -0.00147 0.00000 -0.06611 -0.06579 -0.55492 D9 0.25142 0.00104 0.00000 0.03464 0.03447 0.28588 D10 2.92618 -0.00104 0.00000 -0.02108 -0.02094 2.90524 D11 3.11930 0.00061 0.00000 -0.01038 -0.01038 3.10891 D12 -0.48913 -0.00147 0.00000 -0.06611 -0.06579 -0.55492 D13 -0.25142 -0.00104 0.00000 -0.03480 -0.03462 -0.28604 D14 -2.92618 0.00104 0.00000 0.02114 0.02100 -2.90518 D15 -3.11930 -0.00061 0.00000 0.01022 0.01022 -3.10907 D16 0.48913 0.00147 0.00000 0.06616 0.06584 0.55497 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.047917 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-2.253629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275861 1.449201 -0.000030 2 1 0 -1.279804 1.834779 0.000112 3 6 0 0.267367 1.039606 1.202192 4 1 0 -0.194544 1.349945 2.121607 5 1 0 1.323198 0.860859 1.267053 6 6 0 0.266975 1.039639 -1.202141 7 1 0 -0.195243 1.349820 -2.121493 8 1 0 1.322811 0.860826 -1.267300 9 6 0 0.275861 -1.449201 -0.000030 10 1 0 1.279804 -1.834779 0.000112 11 6 0 -0.266975 -1.039639 -1.202141 12 1 0 0.195243 -1.349820 -2.121493 13 1 0 -1.322811 -0.860826 -1.267300 14 6 0 -0.267367 -1.039606 1.202192 15 1 0 0.194544 -1.349945 2.121607 16 1 0 -1.323198 -0.860859 1.267053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075441 0.000000 3 C 1.381376 2.114482 0.000000 4 H 2.125513 2.431788 1.074707 0.000000 5 H 2.123355 3.054388 1.072817 1.809145 0.000000 6 C 1.381117 2.114282 2.404333 3.369954 2.691559 7 H 2.125319 2.431598 3.370033 4.243100 3.745263 8 H 2.123184 3.054264 2.691526 3.745169 2.534353 9 C 2.950446 3.633816 2.763977 3.543704 2.835276 10 H 3.633816 4.474065 3.275991 4.100842 2.978840 11 C 2.763960 3.276204 3.223290 4.094222 3.498209 12 H 3.543595 4.101055 4.094074 5.044260 4.200194 13 H 2.835190 2.979005 3.498385 4.200616 4.048272 14 C 2.763977 3.275991 2.146872 2.561362 2.479087 15 H 3.543704 4.100842 2.561362 2.727781 2.625219 16 H 2.835276 2.978840 2.479087 2.625219 3.157171 6 7 8 9 10 6 C 0.000000 7 H 1.074740 0.000000 8 H 1.072851 1.809213 0.000000 9 C 2.763960 3.543595 2.835190 0.000000 10 H 3.276204 4.101055 2.979005 1.075441 0.000000 11 C 2.146741 2.561224 2.478594 1.381117 2.114282 12 H 2.561224 2.727735 2.624502 2.125319 2.431598 13 H 2.478594 2.624502 3.156485 2.123184 3.054264 14 C 3.223290 4.094074 3.498385 1.381376 2.114482 15 H 4.094222 5.044260 4.200616 2.125513 2.431788 16 H 3.498209 4.200194 4.048272 2.123355 3.054388 11 12 13 14 15 11 C 0.000000 12 H 1.074740 0.000000 13 H 1.072851 1.809213 0.000000 14 C 2.404333 3.370033 2.691526 0.000000 15 H 3.369954 4.243100 3.745169 1.074707 0.000000 16 H 2.691559 3.745263 2.534353 1.072817 1.809145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270685 1.450177 -0.000034 2 1 0 -1.273246 1.839337 0.000108 3 6 0 0.271077 1.038645 1.202187 4 1 0 -0.189723 1.350631 2.121602 5 1 0 1.326263 0.856130 1.267049 6 6 0 0.270685 1.038679 -1.202146 7 1 0 -0.190423 1.350509 -2.121498 8 1 0 1.325876 0.856098 -1.267304 9 6 0 0.270685 -1.450177 -0.000034 10 1 0 1.273246 -1.839337 0.000108 11 6 0 -0.270685 -1.038679 -1.202146 12 1 0 0.190423 -1.350509 -2.121498 13 1 0 -1.325876 -0.856098 -1.267304 14 6 0 -0.271077 -1.038645 1.202187 15 1 0 0.189723 -1.350631 2.121602 16 1 0 -1.326263 -0.856130 1.267049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073742 3.7389644 2.3676479 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9379691458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.616931052 A.U. after 12 cycles Convg = 0.4800D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002032113 -0.004410408 0.000142699 2 1 -0.000214685 0.000448606 0.000005499 3 6 -0.001427487 -0.006713259 0.003126788 4 1 0.000406692 -0.000780774 0.000729652 5 1 0.000223970 -0.000783994 0.000456266 6 6 -0.001288346 -0.006663866 -0.003286598 7 1 0.000421148 -0.000794975 -0.000713467 8 1 0.000199422 -0.000770009 -0.000460839 9 6 0.002032113 0.004410408 0.000142699 10 1 0.000214685 -0.000448606 0.000005499 11 6 0.001288346 0.006663866 -0.003286598 12 1 -0.000421148 0.000794975 -0.000713467 13 1 -0.000199422 0.000770009 -0.000460839 14 6 0.001427487 0.006713259 0.003126788 15 1 -0.000406692 0.000780774 0.000729652 16 1 -0.000223970 0.000783994 0.000456266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713259 RMS 0.002431938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004813236 RMS 0.001656014 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04139 0.00234 0.01616 0.01716 0.01740 Eigenvalues --- 0.01863 0.02064 0.02105 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02710 0.02727 Eigenvalues --- 0.03052 0.10189 0.12843 0.13692 0.14335 Eigenvalues --- 0.14865 0.15014 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32621 0.32866 Eigenvalues --- 0.33401 0.33590 0.33773 0.34840 0.35770 Eigenvalues --- 0.36467 0.36480 0.36625 0.43828 0.43973 Eigenvalues --- 0.45437 0.460471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10963 0.10940 -0.15436 0.03139 R6 R7 R8 R9 R10 1 0.15560 -0.03115 -0.00680 -0.00111 0.15560 R11 R12 R13 R14 R15 1 0.37646 0.21804 0.10086 0.21804 -0.03115 R16 R17 R18 R19 R20 1 0.10086 0.00671 0.00093 -0.15436 -0.37543 R21 R22 R23 R24 R25 1 -0.21811 -0.10058 -0.21811 0.03139 -0.10058 R26 R27 R28 R29 R30 1 -0.00003 0.10940 -0.10963 0.00671 0.00093 R31 R32 A1 A2 A3 1 -0.00680 -0.00111 0.01072 -0.01044 -0.00038 A4 A5 A6 A7 A8 1 0.05362 0.05291 0.02206 -0.05363 -0.05278 A9 A10 A11 A12 A13 1 -0.02180 -0.01044 0.01072 -0.00038 -0.05363 A14 A15 A16 A17 A18 1 -0.05278 -0.02180 0.05362 0.05291 0.02206 D1 D2 D3 D4 D5 1 0.16013 -0.11632 0.16229 -0.11416 0.15999 D6 D7 D8 D9 D10 1 -0.11571 0.16158 -0.11412 0.15999 -0.11571 D11 D12 D13 D14 D15 1 0.16158 -0.11412 0.16013 -0.11632 0.16229 D16 1 -0.11416 RFO step: Lambda0=6.244435701D-09 Lambda=-5.28339020D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02230777 RMS(Int)= 0.00013783 Iteration 2 RMS(Cart)= 0.00007597 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 0.00036 0.00000 0.00023 0.00023 2.03252 R2 2.61042 0.00466 0.00000 0.01041 0.01037 2.62080 R3 2.60993 0.00481 0.00000 0.01044 0.01040 2.62034 R4 5.22313 -0.00198 0.00000 -0.07635 -0.07632 5.14681 R5 5.35773 0.00047 0.00000 -0.03840 -0.03836 5.31937 R6 5.22316 -0.00201 0.00000 -0.07588 -0.07585 5.14731 R7 5.35790 0.00046 0.00000 -0.03777 -0.03773 5.32016 R8 2.03090 0.00106 0.00000 0.00199 0.00200 2.03290 R9 2.02733 0.00081 0.00000 0.00056 0.00056 2.02789 R10 5.22316 -0.00201 0.00000 -0.07588 -0.07585 5.14731 R11 4.05700 -0.00312 0.00000 -0.09133 -0.09141 3.96559 R12 4.84027 -0.00148 0.00000 -0.08913 -0.08914 4.75113 R13 4.68480 -0.00108 0.00000 -0.04801 -0.04801 4.63678 R14 4.84027 -0.00148 0.00000 -0.08913 -0.08914 4.75113 R15 5.35790 0.00046 0.00000 -0.03777 -0.03773 5.32016 R16 4.68480 -0.00108 0.00000 -0.04801 -0.04801 4.63678 R17 2.03096 0.00104 0.00000 0.00198 0.00199 2.03295 R18 2.02739 0.00075 0.00000 0.00050 0.00049 2.02789 R19 5.22313 -0.00198 0.00000 -0.07635 -0.07632 5.14681 R20 4.05675 -0.00310 0.00000 -0.09168 -0.09176 3.96499 R21 4.84001 -0.00149 0.00000 -0.08996 -0.08997 4.75004 R22 4.68386 -0.00103 0.00000 -0.04799 -0.04800 4.63587 R23 4.84001 -0.00149 0.00000 -0.08996 -0.08997 4.75004 R24 5.35773 0.00047 0.00000 -0.03840 -0.03836 5.31937 R25 4.68386 -0.00103 0.00000 -0.04799 -0.04800 4.63587 R26 2.03229 0.00036 0.00000 0.00023 0.00023 2.03252 R27 2.60993 0.00481 0.00000 0.01044 0.01040 2.62034 R28 2.61042 0.00466 0.00000 0.01041 0.01037 2.62080 R29 2.03096 0.00104 0.00000 0.00198 0.00199 2.03295 R30 2.02739 0.00075 0.00000 0.00050 0.00049 2.02789 R31 2.03090 0.00106 0.00000 0.00199 0.00200 2.03290 R32 2.02733 0.00081 0.00000 0.00056 0.00056 2.02789 A1 2.06383 -0.00118 0.00000 -0.00308 -0.00309 2.06074 A2 2.06388 -0.00117 0.00000 -0.00296 -0.00297 2.06091 A3 2.11182 0.00278 0.00000 0.00305 0.00303 2.11485 A4 2.08278 0.00073 0.00000 -0.00001 -0.00003 2.08275 A5 2.08179 -0.00006 0.00000 -0.00006 -0.00009 2.08170 A6 2.00357 -0.00070 0.00000 -0.00667 -0.00670 1.99687 A7 2.08280 0.00073 0.00000 0.00003 0.00001 2.08281 A8 2.08185 -0.00004 0.00000 0.00007 0.00004 2.08188 A9 2.00359 -0.00071 0.00000 -0.00674 -0.00676 1.99683 A10 2.06388 -0.00117 0.00000 -0.00296 -0.00297 2.06091 A11 2.06383 -0.00118 0.00000 -0.00308 -0.00309 2.06074 A12 2.11182 0.00278 0.00000 0.00305 0.00303 2.11485 A13 2.08280 0.00073 0.00000 0.00003 0.00001 2.08281 A14 2.08185 -0.00004 0.00000 0.00007 0.00004 2.08188 A15 2.00359 -0.00071 0.00000 -0.00674 -0.00676 1.99683 A16 2.08278 0.00073 0.00000 -0.00001 -0.00003 2.08275 A17 2.08179 -0.00006 0.00000 -0.00006 -0.00009 2.08170 A18 2.00357 -0.00070 0.00000 -0.00667 -0.00670 1.99687 D1 -0.28604 0.00011 0.00000 -0.00667 -0.00666 -0.29269 D2 -2.90518 0.00038 0.00000 0.00943 0.00942 -2.89576 D3 -3.10907 -0.00118 0.00000 0.00451 0.00449 -3.10458 D4 0.55497 -0.00091 0.00000 0.02062 0.02057 0.57554 D5 0.28588 -0.00011 0.00000 0.00662 0.00661 0.29249 D6 2.90524 -0.00035 0.00000 -0.00930 -0.00928 2.89595 D7 3.10891 0.00118 0.00000 -0.00459 -0.00457 3.10435 D8 -0.55492 0.00094 0.00000 -0.02051 -0.02046 -0.57538 D9 0.28588 -0.00011 0.00000 0.00662 0.00661 0.29249 D10 2.90524 -0.00035 0.00000 -0.00930 -0.00928 2.89595 D11 3.10891 0.00118 0.00000 -0.00459 -0.00457 3.10435 D12 -0.55492 0.00094 0.00000 -0.02051 -0.02046 -0.57538 D13 -0.28604 0.00011 0.00000 -0.00667 -0.00666 -0.29269 D14 -2.90518 0.00038 0.00000 0.00943 0.00942 -2.89576 D15 -3.10907 -0.00118 0.00000 0.00451 0.00449 -3.10458 D16 0.55497 -0.00091 0.00000 0.02062 0.02057 0.57554 Item Value Threshold Converged? Maximum Force 0.004813 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.052772 0.001800 NO RMS Displacement 0.022342 0.001200 NO Predicted change in Energy=-1.866507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273573 1.426881 -0.000092 2 1 0 -1.279780 1.806854 -0.000045 3 6 0 0.268310 1.014364 1.208042 4 1 0 -0.196334 1.324622 2.127342 5 1 0 1.326226 0.849206 1.279485 6 6 0 0.268246 1.014218 -1.207925 7 1 0 -0.196470 1.324107 -2.127348 8 1 0 1.326125 0.848853 -1.279459 9 6 0 0.273573 -1.426881 -0.000092 10 1 0 1.279780 -1.806854 -0.000045 11 6 0 -0.268246 -1.014218 -1.207925 12 1 0 0.196470 -1.324107 -2.127348 13 1 0 -1.326125 -0.848853 -1.279459 14 6 0 -0.268310 -1.014364 1.208042 15 1 0 0.196334 -1.324622 2.127342 16 1 0 -1.326226 -0.849206 1.279485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075561 0.000000 3 C 1.386866 2.117569 0.000000 4 H 2.131291 2.435607 1.075764 0.000000 5 H 2.128470 3.057050 1.073111 1.806398 0.000000 6 C 1.386622 2.117459 2.415967 3.381744 2.708092 7 H 2.131133 2.435575 3.381832 4.254691 3.761735 8 H 2.128363 3.057026 2.708141 3.761719 2.558944 9 C 2.905740 3.587471 2.723837 3.509638 2.815310 10 H 3.587471 4.428344 3.231380 4.063353 2.948561 11 C 2.723573 3.231194 3.199989 4.074230 3.493122 12 H 3.509144 4.062960 4.074117 5.027171 4.195969 13 H 2.814891 2.948190 3.493059 4.196036 4.057902 14 C 2.723837 3.231380 2.098498 2.514189 2.453679 15 H 3.509638 4.063353 2.514189 2.678187 2.592498 16 H 2.815310 2.948561 2.453679 2.592498 3.149621 6 7 8 9 10 6 C 0.000000 7 H 1.075793 0.000000 8 H 1.073113 1.806399 0.000000 9 C 2.723573 3.509144 2.814891 0.000000 10 H 3.231194 4.062960 2.948190 1.075561 0.000000 11 C 2.098183 2.513613 2.453196 1.386622 2.117459 12 H 2.513613 2.677206 2.591677 2.131133 2.435575 13 H 2.453196 2.591677 3.149069 2.128363 3.057026 14 C 3.199989 4.074117 3.493059 1.386866 2.117569 15 H 4.074230 5.027171 4.196036 2.131291 2.435607 16 H 3.493122 4.195969 4.057902 2.128470 3.057050 11 12 13 14 15 11 C 0.000000 12 H 1.075793 0.000000 13 H 1.073113 1.806399 0.000000 14 C 2.415967 3.381832 2.708141 0.000000 15 H 3.381744 4.254691 3.761719 1.075764 0.000000 16 H 2.708092 3.761735 2.558944 1.073111 1.806398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969381 1.082189 -0.000098 2 1 0 0.662001 2.112892 -0.000051 3 6 0 0.969535 0.401154 1.208037 4 1 0 0.934829 0.958783 2.127337 5 1 0 1.479140 -0.540528 1.279480 6 6 0 0.969381 0.401117 -1.207930 7 1 0 0.934337 0.958579 -2.127354 8 1 0 1.478798 -0.540662 -1.279464 9 6 0 -0.969381 -1.082189 -0.000098 10 1 0 -0.662001 -2.112892 -0.000051 11 6 0 -0.969381 -0.401117 -1.207930 12 1 0 -0.934337 -0.958579 -2.127354 13 1 0 -1.478798 0.540662 -1.279464 14 6 0 -0.969535 -0.401154 1.208037 15 1 0 -0.934829 -0.958783 2.127337 16 1 0 -1.479140 0.540528 1.279480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686136 3.8696605 2.4093999 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8843025014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.618419655 A.U. after 12 cycles Convg = 0.8145D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706054 -0.001503191 0.000160119 2 1 -0.000160800 0.000338954 -0.000006149 3 6 -0.003374595 -0.004314143 -0.000894004 4 1 0.000371434 -0.000059691 -0.000235638 5 1 0.000282622 -0.000861416 0.000036259 6 6 -0.003304020 -0.004293367 0.000713403 7 1 0.000386315 -0.000050749 0.000253707 8 1 0.000282147 -0.000845782 -0.000027698 9 6 -0.000706054 0.001503191 0.000160119 10 1 0.000160800 -0.000338954 -0.000006149 11 6 0.003304020 0.004293367 0.000713403 12 1 -0.000386315 0.000050749 0.000253707 13 1 -0.000282147 0.000845782 -0.000027698 14 6 0.003374595 0.004314143 -0.000894004 15 1 -0.000371434 0.000059691 -0.000235638 16 1 -0.000282622 0.000861416 0.000036259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314143 RMS 0.001653458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405454 RMS 0.000612163 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04133 0.00238 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02877 Eigenvalues --- 0.03036 0.10127 0.12864 0.13624 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32549 0.32721 Eigenvalues --- 0.33123 0.33313 0.33710 0.34781 0.35734 Eigenvalues --- 0.36459 0.36480 0.36588 0.43895 0.44207 Eigenvalues --- 0.45357 0.460031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10982 0.10960 -0.15434 0.03023 R6 R7 R8 R9 R10 1 0.15502 -0.03035 -0.00676 -0.00123 0.15502 R11 R12 R13 R14 R15 1 0.37637 0.21816 0.10072 0.21816 -0.03035 R16 R17 R18 R19 R20 1 0.10072 0.00668 0.00106 -0.15434 -0.37620 R21 R22 R23 R24 R25 1 -0.21896 -0.10103 -0.21896 0.03023 -0.10103 R26 R27 R28 R29 R30 1 -0.00003 0.10960 -0.10982 0.00668 0.00106 R31 R32 A1 A2 A3 1 -0.00676 -0.00123 0.01058 -0.01029 -0.00042 A4 A5 A6 A7 A8 1 0.05487 0.05383 0.02326 -0.05491 -0.05371 A9 A10 A11 A12 A13 1 -0.02302 -0.01029 0.01058 -0.00042 -0.05491 A14 A15 A16 A17 A18 1 -0.05371 -0.02302 0.05487 0.05383 0.02326 D1 D2 D3 D4 D5 1 0.15942 -0.11595 0.16173 -0.11364 0.15943 D6 D7 D8 D9 D10 1 -0.11548 0.16092 -0.11399 0.15943 -0.11548 D11 D12 D13 D14 D15 1 0.16092 -0.11399 0.15942 -0.11595 0.16173 D16 1 -0.11364 RFO step: Lambda0=4.344711351D-09 Lambda=-2.87019579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831747 RMS(Int)= 0.00020642 Iteration 2 RMS(Cart)= 0.00017081 RMS(Int)= 0.00009771 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00027 0.00000 0.00037 0.00037 2.03288 R2 2.62080 -0.00054 0.00000 -0.00012 -0.00015 2.62065 R3 2.62034 -0.00039 0.00000 -0.00011 -0.00014 2.62020 R4 5.14681 -0.00060 0.00000 -0.04043 -0.04049 5.10632 R5 5.31937 -0.00060 0.00000 -0.04629 -0.04616 5.27321 R6 5.14731 -0.00063 0.00000 -0.04048 -0.04054 5.10676 R7 5.32016 -0.00061 0.00000 -0.04606 -0.04593 5.27423 R8 2.03290 -0.00022 0.00000 -0.00066 -0.00065 2.03225 R9 2.02789 0.00123 0.00000 0.00302 0.00302 2.03091 R10 5.14731 -0.00063 0.00000 -0.04048 -0.04054 5.10676 R11 3.96559 -0.00141 0.00000 -0.09340 -0.09337 3.87221 R12 4.75113 -0.00027 0.00000 -0.05972 -0.05972 4.69141 R13 4.63678 -0.00123 0.00000 -0.09203 -0.09211 4.54467 R14 4.75113 -0.00027 0.00000 -0.05972 -0.05972 4.69141 R15 5.32016 -0.00061 0.00000 -0.04606 -0.04593 5.27423 R16 4.63678 -0.00123 0.00000 -0.09203 -0.09211 4.54467 R17 2.03295 -0.00024 0.00000 -0.00070 -0.00069 2.03226 R18 2.02789 0.00121 0.00000 0.00301 0.00302 2.03091 R19 5.14681 -0.00060 0.00000 -0.04043 -0.04049 5.10632 R20 3.96499 -0.00140 0.00000 -0.09320 -0.09318 3.87182 R21 4.75004 -0.00027 0.00000 -0.05943 -0.05944 4.69060 R22 4.63587 -0.00120 0.00000 -0.09199 -0.09207 4.54379 R23 4.75004 -0.00027 0.00000 -0.05943 -0.05944 4.69060 R24 5.31937 -0.00060 0.00000 -0.04629 -0.04616 5.27321 R25 4.63587 -0.00120 0.00000 -0.09199 -0.09207 4.54379 R26 2.03252 0.00027 0.00000 0.00037 0.00037 2.03288 R27 2.62034 -0.00039 0.00000 -0.00011 -0.00014 2.62020 R28 2.62080 -0.00054 0.00000 -0.00012 -0.00015 2.62065 R29 2.03295 -0.00024 0.00000 -0.00070 -0.00069 2.03226 R30 2.02789 0.00121 0.00000 0.00301 0.00302 2.03091 R31 2.03290 -0.00022 0.00000 -0.00066 -0.00065 2.03225 R32 2.02789 0.00123 0.00000 0.00302 0.00302 2.03091 A1 2.06074 0.00001 0.00000 0.00190 0.00188 2.06261 A2 2.06091 -0.00001 0.00000 0.00187 0.00185 2.06276 A3 2.11485 -0.00003 0.00000 -0.01012 -0.01030 2.10455 A4 2.08275 -0.00004 0.00000 -0.00535 -0.00549 2.07726 A5 2.08170 -0.00012 0.00000 -0.00497 -0.00519 2.07651 A6 1.99687 -0.00026 0.00000 -0.00558 -0.00574 1.99113 A7 2.08281 -0.00004 0.00000 -0.00530 -0.00544 2.07737 A8 2.08188 -0.00013 0.00000 -0.00500 -0.00522 2.07666 A9 1.99683 -0.00025 0.00000 -0.00555 -0.00571 1.99112 A10 2.06091 -0.00001 0.00000 0.00187 0.00185 2.06276 A11 2.06074 0.00001 0.00000 0.00190 0.00188 2.06261 A12 2.11485 -0.00003 0.00000 -0.01012 -0.01030 2.10455 A13 2.08281 -0.00004 0.00000 -0.00530 -0.00544 2.07737 A14 2.08188 -0.00013 0.00000 -0.00500 -0.00522 2.07666 A15 1.99683 -0.00025 0.00000 -0.00555 -0.00571 1.99112 A16 2.08275 -0.00004 0.00000 -0.00535 -0.00549 2.07726 A17 2.08170 -0.00012 0.00000 -0.00497 -0.00519 2.07651 A18 1.99687 -0.00026 0.00000 -0.00558 -0.00574 1.99113 D1 -0.29269 -0.00034 0.00000 -0.01528 -0.01522 -0.30791 D2 -2.89576 0.00059 0.00000 0.01873 0.01867 -2.87709 D3 -3.10458 -0.00021 0.00000 0.00602 0.00602 -3.09856 D4 0.57554 0.00072 0.00000 0.04003 0.03991 0.61545 D5 0.29249 0.00036 0.00000 0.01537 0.01531 0.30780 D6 2.89595 -0.00057 0.00000 -0.01858 -0.01852 2.87743 D7 3.10435 0.00023 0.00000 -0.00593 -0.00593 3.09842 D8 -0.57538 -0.00070 0.00000 -0.03987 -0.03975 -0.61513 D9 0.29249 0.00036 0.00000 0.01537 0.01531 0.30780 D10 2.89595 -0.00057 0.00000 -0.01858 -0.01852 2.87743 D11 3.10435 0.00023 0.00000 -0.00593 -0.00593 3.09842 D12 -0.57538 -0.00070 0.00000 -0.03987 -0.03975 -0.61513 D13 -0.29269 -0.00034 0.00000 -0.01528 -0.01522 -0.30791 D14 -2.89576 0.00059 0.00000 0.01873 0.01867 -2.87709 D15 -3.10458 -0.00021 0.00000 0.00602 0.00602 -3.09856 D16 0.57554 0.00072 0.00000 0.04003 0.03991 0.61545 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.041215 0.001800 NO RMS Displacement 0.018338 0.001200 NO Predicted change in Energy=-1.067544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278914 1.426395 -0.000104 2 1 0 -1.279739 1.820856 -0.000090 3 6 0 0.254022 0.992554 1.204447 4 1 0 -0.203889 1.313248 2.123141 5 1 0 1.313880 0.829602 1.276230 6 6 0 0.254015 0.992447 -1.204343 7 1 0 -0.203835 1.312835 -2.123185 8 1 0 1.313819 0.829155 -1.276097 9 6 0 0.278914 -1.426395 -0.000104 10 1 0 1.279739 -1.820856 -0.000090 11 6 0 -0.254015 -0.992447 -1.204343 12 1 0 0.203835 -1.312835 -2.123185 13 1 0 -1.313819 -0.829155 -1.276097 14 6 0 -0.254022 -0.992554 1.204447 15 1 0 0.203889 -1.313248 2.123141 16 1 0 -1.313880 -0.829602 1.276230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075756 0.000000 3 C 1.386789 2.118825 0.000000 4 H 2.127581 2.433768 1.075419 0.000000 5 H 2.126542 3.055885 1.074711 1.804105 0.000000 6 C 1.386548 2.118700 2.408791 3.374128 2.702421 7 H 2.127441 2.433760 3.374218 4.246326 3.754064 8 H 2.126418 3.055849 2.702401 3.754012 2.552327 9 C 2.906816 3.601949 2.702383 3.499559 2.791004 10 H 3.601949 4.451179 3.227736 4.065940 2.941953 11 C 2.702148 3.227539 3.162373 4.048567 3.454186 12 H 3.499128 4.065531 4.048515 5.009374 4.168724 13 H 2.790464 2.941414 3.453961 4.168531 4.021275 14 C 2.702383 3.227736 2.049087 2.482586 2.404937 15 H 3.499559 4.065940 2.482586 2.657963 2.557566 16 H 2.791004 2.941953 2.404937 2.557566 3.107745 6 7 8 9 10 6 C 0.000000 7 H 1.075427 0.000000 8 H 1.074709 1.804100 0.000000 9 C 2.702148 3.499128 2.790464 0.000000 10 H 3.227539 4.065531 2.941414 1.075756 0.000000 11 C 2.048877 2.482158 2.404472 1.386548 2.118700 12 H 2.482158 2.657129 2.556901 2.127441 2.433760 13 H 2.404472 2.556901 3.107166 2.126418 3.055849 14 C 3.162373 4.048515 3.453961 1.386789 2.118825 15 H 4.048567 5.009374 4.168531 2.127581 2.433768 16 H 3.454186 4.168724 4.021275 2.126542 3.055885 11 12 13 14 15 11 C 0.000000 12 H 1.075427 0.000000 13 H 1.074709 1.804100 0.000000 14 C 2.408791 3.374218 2.702401 0.000000 15 H 3.374128 4.246326 3.754012 1.075419 0.000000 16 H 2.702421 3.754064 2.552327 1.074711 1.804105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929974 1.116934 -0.000104 2 1 0 0.603916 2.142086 -0.000090 3 6 0 0.930062 0.429738 1.204447 4 1 0 0.889608 0.987314 2.123141 5 1 0 1.472917 -0.495011 1.276230 6 6 0 0.929974 0.429676 -1.204343 7 1 0 0.889322 0.987011 -2.123185 8 1 0 1.472532 -0.495246 -1.276097 9 6 0 -0.929974 -1.116934 -0.000104 10 1 0 -0.603916 -2.142086 -0.000090 11 6 0 -0.929974 -0.429676 -1.204343 12 1 0 -0.889322 -0.987011 -2.123185 13 1 0 -1.472532 0.495246 -1.276097 14 6 0 -0.930062 -0.429738 1.204447 15 1 0 -0.889608 -0.987314 2.123141 16 1 0 -1.472917 0.495011 1.276230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051295 3.9510186 2.4426428 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0566126999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619104002 A.U. after 10 cycles Convg = 0.2372D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413347 -0.002672500 0.000138192 2 1 -0.000113948 0.000096120 -0.000004344 3 6 0.001585869 -0.002029721 0.001391452 4 1 0.000130928 -0.000291478 0.000470119 5 1 -0.000507313 0.000294425 0.000122180 6 6 0.001668539 -0.001992806 -0.001536949 7 1 0.000135639 -0.000283015 -0.000462706 8 1 -0.000504954 0.000313918 -0.000117943 9 6 0.001413347 0.002672500 0.000138192 10 1 0.000113948 -0.000096120 -0.000004344 11 6 -0.001668539 0.001992806 -0.001536949 12 1 -0.000135639 0.000283015 -0.000462706 13 1 0.000504954 -0.000313918 -0.000117943 14 6 -0.001585869 0.002029721 0.001391452 15 1 -0.000130928 0.000291478 0.000470119 16 1 0.000507313 -0.000294425 0.000122180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672500 RMS 0.001084583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002363454 RMS 0.000830542 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04106 0.00392 0.01612 0.01723 0.01741 Eigenvalues --- 0.01988 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09744 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18859 0.32365 0.32609 Eigenvalues --- 0.33099 0.33322 0.33633 0.34709 0.35717 Eigenvalues --- 0.36466 0.36480 0.36654 0.43865 0.44253 Eigenvalues --- 0.45394 0.459061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10988 0.10963 -0.15473 0.02919 R6 R7 R8 R9 R10 1 0.15567 -0.02908 -0.00652 -0.00128 0.15567 R11 R12 R13 R14 R15 1 0.37772 0.21889 0.10136 0.21889 -0.02908 R16 R17 R18 R19 R20 1 0.10136 0.00643 0.00111 -0.15473 -0.37712 R21 R22 R23 R24 R25 1 -0.21933 -0.10132 -0.21933 0.02919 -0.10132 R26 R27 R28 R29 R30 1 -0.00003 0.10963 -0.10988 0.00643 0.00111 R31 R32 A1 A2 A3 1 -0.00652 -0.00128 0.01024 -0.00998 -0.00039 A4 A5 A6 A7 A8 1 0.05650 0.05684 0.02683 -0.05653 -0.05669 A9 A10 A11 A12 A13 1 -0.02655 -0.00998 0.01024 -0.00039 -0.05653 A14 A15 A16 A17 A18 1 -0.05669 -0.02655 0.05650 0.05684 0.02683 D1 D2 D3 D4 D5 1 0.15808 -0.11448 0.16043 -0.11213 0.15804 D6 D7 D8 D9 D10 1 -0.11396 0.15966 -0.11235 0.15804 -0.11396 D11 D12 D13 D14 D15 1 0.15966 -0.11235 0.15808 -0.11448 0.16043 D16 1 -0.11213 RFO step: Lambda0=2.584578246D-10 Lambda=-1.09091802D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02462822 RMS(Int)= 0.00019255 Iteration 2 RMS(Cart)= 0.00012416 RMS(Int)= 0.00003094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R2 2.62065 0.00224 0.00000 0.00666 0.00668 2.62734 R3 2.62020 0.00236 0.00000 0.00690 0.00693 2.62712 R4 5.10632 -0.00118 0.00000 -0.08817 -0.08817 5.01815 R5 5.27321 0.00035 0.00000 -0.03843 -0.03848 5.23473 R6 5.10676 -0.00121 0.00000 -0.08821 -0.08821 5.01855 R7 5.27423 0.00033 0.00000 -0.03866 -0.03870 5.23553 R8 2.03225 0.00067 0.00000 0.00169 0.00169 2.03394 R9 2.03091 -0.00082 0.00000 -0.00346 -0.00345 2.02746 R10 5.10676 -0.00121 0.00000 -0.08821 -0.08821 5.01855 R11 3.87221 -0.00098 0.00000 -0.08785 -0.08776 3.78445 R12 4.69141 -0.00071 0.00000 -0.09115 -0.09116 4.60025 R13 4.54467 0.00036 0.00000 -0.02454 -0.02453 4.52014 R14 4.69141 -0.00071 0.00000 -0.09115 -0.09116 4.60025 R15 5.27423 0.00033 0.00000 -0.03866 -0.03870 5.23553 R16 4.54467 0.00036 0.00000 -0.02454 -0.02453 4.52014 R17 2.03226 0.00067 0.00000 0.00167 0.00167 2.03394 R18 2.03091 -0.00084 0.00000 -0.00347 -0.00346 2.02745 R19 5.10632 -0.00118 0.00000 -0.08817 -0.08817 5.01815 R20 3.87182 -0.00097 0.00000 -0.08799 -0.08790 3.78392 R21 4.69060 -0.00071 0.00000 -0.09082 -0.09083 4.59977 R22 4.54379 0.00039 0.00000 -0.02441 -0.02440 4.51940 R23 4.69060 -0.00071 0.00000 -0.09082 -0.09083 4.59977 R24 5.27321 0.00035 0.00000 -0.03843 -0.03848 5.23473 R25 4.54379 0.00039 0.00000 -0.02441 -0.02440 4.51940 R26 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R27 2.62020 0.00236 0.00000 0.00690 0.00693 2.62712 R28 2.62065 0.00224 0.00000 0.00666 0.00668 2.62734 R29 2.03226 0.00067 0.00000 0.00167 0.00167 2.03394 R30 2.03091 -0.00084 0.00000 -0.00347 -0.00346 2.02745 R31 2.03225 0.00067 0.00000 0.00169 0.00169 2.03394 R32 2.03091 -0.00082 0.00000 -0.00346 -0.00345 2.02746 A1 2.06261 -0.00047 0.00000 -0.00015 -0.00018 2.06243 A2 2.06276 -0.00048 0.00000 -0.00023 -0.00026 2.06250 A3 2.10455 0.00123 0.00000 -0.00218 -0.00217 2.10239 A4 2.07726 0.00035 0.00000 -0.00137 -0.00142 2.07583 A5 2.07651 0.00001 0.00000 -0.00145 -0.00148 2.07503 A6 1.99113 -0.00027 0.00000 -0.00549 -0.00554 1.98559 A7 2.07737 0.00035 0.00000 -0.00145 -0.00150 2.07587 A8 2.07666 0.00001 0.00000 -0.00159 -0.00162 2.07505 A9 1.99112 -0.00026 0.00000 -0.00550 -0.00556 1.98556 A10 2.06276 -0.00048 0.00000 -0.00023 -0.00026 2.06250 A11 2.06261 -0.00047 0.00000 -0.00015 -0.00018 2.06243 A12 2.10455 0.00123 0.00000 -0.00218 -0.00217 2.10239 A13 2.07737 0.00035 0.00000 -0.00145 -0.00150 2.07587 A14 2.07666 0.00001 0.00000 -0.00159 -0.00162 2.07505 A15 1.99112 -0.00026 0.00000 -0.00550 -0.00556 1.98556 A16 2.07726 0.00035 0.00000 -0.00137 -0.00142 2.07583 A17 2.07651 0.00001 0.00000 -0.00145 -0.00148 2.07503 A18 1.99113 -0.00027 0.00000 -0.00549 -0.00554 1.98559 D1 -0.30791 0.00011 0.00000 -0.01052 -0.01052 -0.31844 D2 -2.87709 0.00002 0.00000 0.00689 0.00690 -2.87019 D3 -3.09856 -0.00069 0.00000 -0.00234 -0.00232 -3.10089 D4 0.61545 -0.00077 0.00000 0.01507 0.01510 0.63055 D5 0.30780 -0.00010 0.00000 0.01083 0.01083 0.31863 D6 2.87743 0.00000 0.00000 -0.00702 -0.00702 2.87041 D7 3.09842 0.00070 0.00000 0.00267 0.00265 3.10107 D8 -0.61513 0.00079 0.00000 -0.01518 -0.01521 -0.63034 D9 0.30780 -0.00010 0.00000 0.01083 0.01083 0.31863 D10 2.87743 0.00000 0.00000 -0.00702 -0.00702 2.87041 D11 3.09842 0.00070 0.00000 0.00267 0.00265 3.10107 D12 -0.61513 0.00079 0.00000 -0.01518 -0.01521 -0.63034 D13 -0.30791 0.00011 0.00000 -0.01052 -0.01052 -0.31844 D14 -2.87709 0.00002 0.00000 0.00689 0.00690 -2.87019 D15 -3.09856 -0.00069 0.00000 -0.00234 -0.00232 -3.10089 D16 0.61545 -0.00077 0.00000 0.01507 0.01510 0.63055 Item Value Threshold Converged? Maximum Force 0.002363 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.076973 0.001800 NO RMS Displacement 0.024682 0.001200 NO Predicted change in Energy=-5.542394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276509 1.399018 -0.000069 2 1 0 -1.282613 1.780124 -0.000078 3 6 0 0.261512 0.966571 1.206799 4 1 0 -0.197703 1.286610 2.126117 5 1 0 1.322402 0.824323 1.280036 6 6 0 0.261511 0.966424 -1.206755 7 1 0 -0.197539 1.286442 -2.126162 8 1 0 1.322374 0.823976 -1.279887 9 6 0 0.276509 -1.399018 -0.000069 10 1 0 1.282613 -1.780124 -0.000078 11 6 0 -0.261511 -0.966424 -1.206755 12 1 0 0.197539 -1.286442 -2.126162 13 1 0 -1.322374 -0.823976 -1.279887 14 6 0 -0.261512 -0.966571 1.206799 15 1 0 0.197703 -1.286610 2.126117 16 1 0 -1.322402 -0.824323 1.280036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.390326 2.121966 0.000000 4 H 2.130613 2.437476 1.076313 0.000000 5 H 2.127312 3.055871 1.072887 1.800078 0.000000 6 C 1.390214 2.121909 2.413554 3.379562 2.707362 7 H 2.130536 2.437487 3.379597 4.252280 3.758451 8 H 2.127213 3.055829 2.707281 3.758395 2.559923 9 C 2.852163 3.540876 2.655704 3.458055 2.770524 10 H 3.540876 4.388138 3.169153 4.014586 2.902313 11 C 2.655491 3.168950 3.136122 4.023465 3.449592 12 H 3.457845 4.014339 4.023529 4.985850 4.162071 13 H 2.770102 2.901866 3.449399 4.161770 4.032981 14 C 2.655704 3.169153 2.002645 2.434346 2.391955 15 H 3.458055 4.014586 2.434346 2.603423 2.537093 16 H 2.770524 2.902313 2.391955 2.537093 3.116572 6 7 8 9 10 6 C 0.000000 7 H 1.076312 0.000000 8 H 1.072879 1.800053 0.000000 9 C 2.655491 3.457845 2.770102 0.000000 10 H 3.168950 4.014339 2.901866 1.075866 0.000000 11 C 2.002362 2.434093 2.391562 1.390214 2.121909 12 H 2.434093 2.603041 2.536789 2.130536 2.437487 13 H 2.391562 2.536789 3.116157 2.127213 3.055829 14 C 3.136122 4.023529 3.449399 1.390326 2.121966 15 H 4.023465 4.985850 4.161770 2.130613 2.437476 16 H 3.449592 4.162071 4.032981 2.127312 3.055871 11 12 13 14 15 11 C 0.000000 12 H 1.076312 0.000000 13 H 1.072879 1.800053 0.000000 14 C 2.413554 3.379597 2.707281 0.000000 15 H 3.379562 4.252280 3.758395 1.076313 0.000000 16 H 2.707362 3.758451 2.559923 1.072887 1.800078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267634 1.400743 -0.000063 2 1 0 -1.271301 1.788220 -0.000072 3 6 0 0.267635 0.964893 1.206804 4 1 0 -0.189541 1.287838 2.126123 5 1 0 1.327602 0.815922 1.280041 6 6 0 0.267634 0.964746 -1.206750 7 1 0 -0.189378 1.287669 -2.126157 8 1 0 1.327571 0.815575 -1.279882 9 6 0 0.267634 -1.400743 -0.000063 10 1 0 1.271301 -1.788220 -0.000072 11 6 0 -0.267634 -0.964746 -1.206750 12 1 0 0.189378 -1.287669 -2.126157 13 1 0 -1.327571 -0.815575 -1.279882 14 6 0 -0.267635 -0.964893 1.206804 15 1 0 0.189541 -1.287838 2.126123 16 1 0 -1.327602 -0.815922 1.280041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800727 4.1004377 2.4973200 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3786756524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619105739 A.U. after 12 cycles Convg = 0.9572D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932008 0.003074665 0.000097075 2 1 0.000099013 0.000080490 -0.000001717 3 6 -0.003299489 0.001553935 -0.000620375 4 1 0.000260984 0.000612014 -0.000209893 5 1 0.001012262 -0.000806660 -0.000019731 6 6 -0.003239778 0.001539361 0.000527820 7 1 0.000258683 0.000612346 0.000209010 8 1 0.001022558 -0.000787451 0.000017811 9 6 -0.000932008 -0.003074665 0.000097075 10 1 -0.000099013 -0.000080490 -0.000001717 11 6 0.003239778 -0.001539361 0.000527820 12 1 -0.000258683 -0.000612346 0.000209010 13 1 -0.001022558 0.000787451 0.000017811 14 6 0.003299489 -0.001553935 -0.000620375 15 1 -0.000260984 -0.000612014 -0.000209893 16 1 -0.001012262 0.000806660 -0.000019731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299489 RMS 0.001314860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001790498 RMS 0.000822702 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04099 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02111 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03140 Eigenvalues --- 0.03954 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15894 0.18968 0.32308 0.32422 Eigenvalues --- 0.32731 0.32913 0.33554 0.34650 0.35640 Eigenvalues --- 0.36472 0.36480 0.36702 0.43876 0.44643 Eigenvalues --- 0.45296 0.458741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11008 -0.10986 0.15461 -0.02838 R6 R7 R8 R9 R10 1 -0.15486 0.02872 0.00655 0.00147 -0.15486 R11 R12 R13 R14 R15 1 -0.37717 -0.21941 -0.10189 -0.21941 0.02872 R16 R17 R18 R19 R20 1 -0.10189 -0.00646 -0.00130 0.15461 0.37748 R21 R22 R23 R24 R25 1 0.22071 0.10236 0.22071 -0.02838 0.10236 R26 R27 R28 R29 R30 1 0.00003 -0.10986 0.11008 -0.00646 -0.00130 R31 R32 A1 A2 A3 1 0.00655 0.00147 -0.01011 0.00982 0.00044 A4 A5 A6 A7 A8 1 -0.05820 -0.05780 -0.02802 0.05829 0.05772 A9 A10 A11 A12 A13 1 0.02783 0.00982 -0.01011 0.00044 0.05829 A14 A15 A16 A17 A18 1 0.05772 0.02783 -0.05820 -0.05780 -0.02802 D1 D2 D3 D4 D5 1 -0.15711 0.11398 -0.15955 0.11153 -0.15718 D6 D7 D8 D9 D10 1 0.11354 -0.15874 0.11198 -0.15718 0.11354 D11 D12 D13 D14 D15 1 -0.15874 0.11198 -0.15711 0.11398 -0.15955 D16 1 0.11153 RFO step: Lambda0=9.079973318D-09 Lambda=-4.99889200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01490029 RMS(Int)= 0.00010077 Iteration 2 RMS(Cart)= 0.00008165 RMS(Int)= 0.00003836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R2 2.62734 -0.00136 0.00000 -0.00105 -0.00101 2.62632 R3 2.62712 -0.00126 0.00000 -0.00095 -0.00092 2.62620 R4 5.01815 0.00160 0.00000 0.03144 0.03140 5.04955 R5 5.23473 -0.00033 0.00000 -0.00422 -0.00422 5.23052 R6 5.01855 0.00158 0.00000 0.03137 0.03133 5.04988 R7 5.23553 -0.00034 0.00000 -0.00437 -0.00437 5.23116 R8 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R9 2.02746 0.00179 0.00000 0.00367 0.00369 2.03116 R10 5.01855 0.00158 0.00000 0.03137 0.03133 5.04988 R11 3.78445 0.00042 0.00000 0.00615 0.00634 3.79079 R12 4.60025 0.00097 0.00000 0.02457 0.02454 4.62479 R13 4.52014 -0.00104 0.00000 -0.03376 -0.03379 4.48635 R14 4.60025 0.00097 0.00000 0.02457 0.02454 4.62479 R15 5.23553 -0.00034 0.00000 -0.00437 -0.00437 5.23116 R16 4.52014 -0.00104 0.00000 -0.03376 -0.03379 4.48635 R17 2.03394 -0.00067 0.00000 -0.00103 -0.00102 2.03292 R18 2.02745 0.00178 0.00000 0.00367 0.00369 2.03114 R19 5.01815 0.00160 0.00000 0.03144 0.03140 5.04955 R20 3.78392 0.00041 0.00000 0.00658 0.00676 3.79067 R21 4.59977 0.00096 0.00000 0.02469 0.02466 4.62443 R22 4.51940 -0.00102 0.00000 -0.03301 -0.03304 4.48636 R23 4.59977 0.00096 0.00000 0.02469 0.02466 4.62443 R24 5.23473 -0.00033 0.00000 -0.00422 -0.00422 5.23052 R25 4.51940 -0.00102 0.00000 -0.03301 -0.03304 4.48636 R26 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R27 2.62712 -0.00126 0.00000 -0.00095 -0.00092 2.62620 R28 2.62734 -0.00136 0.00000 -0.00105 -0.00101 2.62632 R29 2.03394 -0.00067 0.00000 -0.00103 -0.00102 2.03292 R30 2.02745 0.00178 0.00000 0.00367 0.00369 2.03114 R31 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R32 2.02746 0.00179 0.00000 0.00367 0.00369 2.03116 A1 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A2 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A3 2.10239 -0.00084 0.00000 -0.00167 -0.00168 2.10071 A4 2.07583 0.00002 0.00000 0.00080 0.00078 2.07661 A5 2.07503 -0.00020 0.00000 -0.00161 -0.00163 2.07341 A6 1.98559 0.00000 0.00000 -0.00043 -0.00043 1.98517 A7 2.07587 0.00001 0.00000 0.00082 0.00080 2.07667 A8 2.07505 -0.00020 0.00000 -0.00158 -0.00159 2.07346 A9 1.98556 0.00000 0.00000 -0.00041 -0.00041 1.98515 A10 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A11 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A12 2.10239 -0.00084 0.00000 -0.00167 -0.00168 2.10071 A13 2.07587 0.00001 0.00000 0.00082 0.00080 2.07667 A14 2.07505 -0.00020 0.00000 -0.00158 -0.00159 2.07346 A15 1.98556 0.00000 0.00000 -0.00041 -0.00041 1.98515 A16 2.07583 0.00002 0.00000 0.00080 0.00078 2.07661 A17 2.07503 -0.00020 0.00000 -0.00161 -0.00163 2.07341 A18 1.98559 0.00000 0.00000 -0.00043 -0.00043 1.98517 D1 -0.31844 -0.00014 0.00000 0.00048 0.00045 -0.31798 D2 -2.87019 0.00020 0.00000 0.00288 0.00290 -2.86728 D3 -3.10089 0.00032 0.00000 0.00230 0.00229 -3.09860 D4 0.63055 0.00066 0.00000 0.00470 0.00473 0.63528 D5 0.31863 0.00015 0.00000 -0.00065 -0.00063 0.31801 D6 2.87041 -0.00019 0.00000 -0.00291 -0.00293 2.86748 D7 3.10107 -0.00031 0.00000 -0.00247 -0.00246 3.09861 D8 -0.63034 -0.00065 0.00000 -0.00474 -0.00477 -0.63511 D9 0.31863 0.00015 0.00000 -0.00065 -0.00063 0.31801 D10 2.87041 -0.00019 0.00000 -0.00291 -0.00293 2.86748 D11 3.10107 -0.00031 0.00000 -0.00247 -0.00246 3.09861 D12 -0.63034 -0.00065 0.00000 -0.00474 -0.00477 -0.63511 D13 -0.31844 -0.00014 0.00000 0.00048 0.00045 -0.31798 D14 -2.87019 0.00020 0.00000 0.00288 0.00290 -2.86728 D15 -3.10089 0.00032 0.00000 0.00230 0.00229 -3.09860 D16 0.63055 0.00066 0.00000 0.00470 0.00473 0.63528 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.054795 0.001800 NO RMS Displacement 0.014890 0.001200 NO Predicted change in Energy=-2.525766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281615 1.413119 -0.000075 2 1 0 -1.281902 1.809120 -0.000154 3 6 0 0.249729 0.971413 1.205778 4 1 0 -0.204193 1.296086 2.125464 5 1 0 1.310844 0.816214 1.278105 6 6 0 0.249951 0.971324 -1.205726 7 1 0 -0.203738 1.295891 -2.125569 8 1 0 1.311045 0.815948 -1.277823 9 6 0 0.281615 -1.413119 -0.000075 10 1 0 1.281902 -1.809120 -0.000154 11 6 0 -0.249951 -0.971324 -1.205726 12 1 0 0.203738 -1.295891 -2.125569 13 1 0 -1.311045 -0.815948 -1.277823 14 6 0 -0.249729 -0.971413 1.205778 15 1 0 0.204193 -1.296086 2.125464 16 1 0 -1.310844 -0.816214 1.278105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389789 2.121772 0.000000 4 H 2.130166 2.437808 1.075769 0.000000 5 H 2.127432 3.056491 1.074841 1.801008 0.000000 6 C 1.389726 2.121763 2.411504 3.377653 2.705360 7 H 2.130148 2.437874 3.377691 4.251033 3.756201 8 H 2.127398 3.056502 2.705335 3.756174 2.555929 9 C 2.881813 3.581537 2.672282 3.477602 2.768210 10 H 3.581537 4.434495 3.201721 4.045866 2.920131 11 C 2.672108 3.201437 3.136759 4.029896 3.435228 12 H 3.477359 4.045443 4.029970 4.995601 4.155920 13 H 2.767870 2.919635 3.434960 4.155499 4.008869 14 C 2.672282 3.201721 2.005998 2.447334 2.374075 15 H 3.477602 4.045866 2.447334 2.624144 2.530712 16 H 2.768210 2.920131 2.374075 2.530712 3.088377 6 7 8 9 10 6 C 0.000000 7 H 1.075774 0.000000 8 H 1.074831 1.800996 0.000000 9 C 2.672108 3.477359 2.767870 0.000000 10 H 3.201437 4.045443 2.919635 1.075821 0.000000 11 C 2.005937 2.447144 2.374078 1.389726 2.121763 12 H 2.447144 2.623619 2.530744 2.130148 2.437874 13 H 2.374078 2.530744 3.088436 2.127398 3.056502 14 C 3.136759 4.029970 3.434960 1.389789 2.121772 15 H 4.029896 4.995601 4.155499 2.130166 2.437808 16 H 3.435228 4.155920 4.008869 2.127432 3.056491 11 12 13 14 15 11 C 0.000000 12 H 1.075774 0.000000 13 H 1.074831 1.800996 0.000000 14 C 2.411504 3.377691 2.705335 0.000000 15 H 3.377653 4.251033 3.756174 1.075769 0.000000 16 H 2.705360 3.756201 2.555929 1.074841 1.801008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262695 1.416758 -0.000070 2 1 0 -1.257597 1.826099 -0.000149 3 6 0 0.262695 0.967987 1.205783 4 1 0 -0.186845 1.298700 2.125469 5 1 0 1.321641 0.798614 1.278110 6 6 0 0.262916 0.967895 -1.205721 7 1 0 -0.186393 1.298500 -2.125564 8 1 0 1.321838 0.798345 -1.277819 9 6 0 0.262695 -1.416758 -0.000070 10 1 0 1.257597 -1.826099 -0.000149 11 6 0 -0.262916 -0.967895 -1.205721 12 1 0 0.186393 -1.298500 -2.125564 13 1 0 -1.321838 -0.798345 -1.277819 14 6 0 -0.262695 -0.967987 1.205783 15 1 0 0.186845 -1.298700 2.125469 16 1 0 -1.321641 -0.798614 1.278110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5992211 4.0567669 2.4791127 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0599714637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) 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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619247372 A.U. after 10 cycles Convg = 0.5619D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434650 -0.000727804 0.000042399 2 1 -0.000060071 -0.000040795 -0.000004690 3 6 0.002049051 0.000510779 0.000105156 4 1 -0.000104305 0.000095237 0.000183435 5 1 -0.000275356 0.000787765 0.000035681 6 6 0.002041644 0.000519786 -0.000149734 7 1 -0.000102759 0.000102531 -0.000178108 8 1 -0.000269391 0.000786196 -0.000034139 9 6 0.000434650 0.000727804 0.000042399 10 1 0.000060071 0.000040795 -0.000004690 11 6 -0.002041644 -0.000519786 -0.000149734 12 1 0.000102759 -0.000102531 -0.000178108 13 1 0.000269391 -0.000786196 -0.000034139 14 6 -0.002049051 -0.000510779 0.000105156 15 1 0.000104305 -0.000095237 0.000183435 16 1 0.000275356 -0.000787765 0.000035681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049051 RMS 0.000681698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000937225 RMS 0.000381865 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04094 0.00801 0.01610 0.01725 0.01742 Eigenvalues --- 0.02019 0.02069 0.02111 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05365 0.09604 0.13049 0.13460 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32245 0.32478 Eigenvalues --- 0.32943 0.33171 0.33560 0.34648 0.35677 Eigenvalues --- 0.36480 0.36483 0.37592 0.43836 0.45290 Eigenvalues --- 0.45357 0.458501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.10997 -0.10973 0.15483 -0.02831 R6 R7 R8 R9 R10 1 -0.15502 0.02860 0.00643 0.00133 -0.15502 R11 R12 R13 R14 R15 1 -0.37780 -0.21899 -0.10158 -0.21899 0.02860 R16 R17 R18 R19 R20 1 -0.10158 -0.00632 -0.00124 0.15483 0.37810 R21 R22 R23 R24 R25 1 0.22040 0.10198 0.22040 -0.02831 0.10198 R26 R27 R28 R29 R30 1 0.00003 -0.10973 0.10997 -0.00632 -0.00124 R31 R32 A1 A2 A3 1 0.00643 0.00133 -0.01009 0.00983 0.00042 A4 A5 A6 A7 A8 1 -0.05768 -0.05828 -0.02863 0.05774 0.05817 A9 A10 A11 A12 A13 1 0.02841 0.00983 -0.01009 0.00042 0.05774 A14 A15 A16 A17 A18 1 0.05817 0.02841 -0.05768 -0.05828 -0.02863 D1 D2 D3 D4 D5 1 -0.15730 0.11362 -0.15978 0.11115 -0.15734 D6 D7 D8 D9 D10 1 0.11315 -0.15890 0.11159 -0.15734 0.11315 D11 D12 D13 D14 D15 1 -0.15890 0.11159 -0.15730 0.11362 -0.15978 D16 1 0.11115 RFO step: Lambda0=1.572305827D-11 Lambda=-1.61641921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756773 RMS(Int)= 0.00002483 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62632 0.00042 0.00000 -0.00080 -0.00081 2.62552 R3 2.62620 0.00045 0.00000 -0.00079 -0.00079 2.62541 R4 5.04955 -0.00045 0.00000 0.01040 0.01039 5.05995 R5 5.23052 0.00030 0.00000 0.01775 0.01777 5.24828 R6 5.04988 -0.00047 0.00000 0.01032 0.01031 5.06019 R7 5.23116 0.00028 0.00000 0.01760 0.01761 5.24877 R8 2.03291 0.00028 0.00000 0.00033 0.00033 2.03324 R9 2.03116 -0.00094 0.00000 -0.00149 -0.00149 2.02967 R10 5.04988 -0.00047 0.00000 0.01032 0.01031 5.06019 R11 3.79079 0.00021 0.00000 0.03072 0.03073 3.82152 R12 4.62479 -0.00008 0.00000 0.02318 0.02318 4.64797 R13 4.48635 0.00087 0.00000 0.03645 0.03644 4.52279 R14 4.62479 -0.00008 0.00000 0.02318 0.02318 4.64797 R15 5.23116 0.00028 0.00000 0.01760 0.01761 5.24877 R16 4.48635 0.00087 0.00000 0.03645 0.03644 4.52279 R17 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R18 2.03114 -0.00093 0.00000 -0.00148 -0.00148 2.02966 R19 5.04955 -0.00045 0.00000 0.01040 0.01039 5.05995 R20 3.79067 0.00021 0.00000 0.03057 0.03058 3.82126 R21 4.62443 -0.00008 0.00000 0.02322 0.02322 4.64765 R22 4.48636 0.00087 0.00000 0.03612 0.03611 4.52246 R23 4.62443 -0.00008 0.00000 0.02322 0.02322 4.64765 R24 5.23052 0.00030 0.00000 0.01775 0.01777 5.24828 R25 4.48636 0.00087 0.00000 0.03612 0.03611 4.52246 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62620 0.00045 0.00000 -0.00079 -0.00079 2.62541 R28 2.62632 0.00042 0.00000 -0.00080 -0.00081 2.62552 R29 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R30 2.03114 -0.00093 0.00000 -0.00148 -0.00148 2.02966 R31 2.03291 0.00028 0.00000 0.00033 0.00033 2.03324 R32 2.03116 -0.00094 0.00000 -0.00149 -0.00149 2.02967 A1 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06269 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A3 2.10071 0.00017 0.00000 0.00342 0.00340 2.10410 A4 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A5 2.07341 0.00007 0.00000 0.00144 0.00143 2.07483 A6 1.98517 0.00005 0.00000 0.00152 0.00152 1.98668 A7 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A8 2.07346 0.00006 0.00000 0.00141 0.00140 2.07485 A9 1.98515 0.00006 0.00000 0.00151 0.00151 1.98667 A10 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A11 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06269 A12 2.10071 0.00017 0.00000 0.00342 0.00340 2.10410 A13 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A14 2.07346 0.00006 0.00000 0.00141 0.00140 2.07485 A15 1.98515 0.00006 0.00000 0.00151 0.00151 1.98667 A16 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A17 2.07341 0.00007 0.00000 0.00144 0.00143 2.07483 A18 1.98517 0.00005 0.00000 0.00152 0.00152 1.98668 D1 -0.31798 0.00004 0.00000 0.00325 0.00326 -0.31472 D2 -2.86728 -0.00008 0.00000 -0.00315 -0.00316 -2.87044 D3 -3.09860 -0.00020 0.00000 -0.00553 -0.00553 -3.10413 D4 0.63528 -0.00033 0.00000 -0.01193 -0.01194 0.62334 D5 0.31801 -0.00004 0.00000 -0.00321 -0.00321 0.31480 D6 2.86748 0.00009 0.00000 0.00311 0.00311 2.87058 D7 3.09861 0.00021 0.00000 0.00558 0.00558 3.10419 D8 -0.63511 0.00033 0.00000 0.01189 0.01190 -0.62321 D9 0.31801 -0.00004 0.00000 -0.00321 -0.00321 0.31480 D10 2.86748 0.00009 0.00000 0.00311 0.00311 2.87058 D11 3.09861 0.00021 0.00000 0.00558 0.00558 3.10419 D12 -0.63511 0.00033 0.00000 0.01189 0.01190 -0.62321 D13 -0.31798 0.00004 0.00000 0.00325 0.00326 -0.31472 D14 -2.86728 -0.00008 0.00000 -0.00315 -0.00316 -2.87044 D15 -3.09860 -0.00020 0.00000 -0.00553 -0.00553 -3.10413 D16 0.63528 -0.00033 0.00000 -0.01193 -0.01194 0.62334 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.017220 0.001800 NO RMS Displacement 0.007569 0.001200 NO Predicted change in Energy=-8.178527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279586 1.412030 -0.000044 2 1 0 -1.281780 1.803312 -0.000060 3 6 0 0.255487 0.978320 1.206571 4 1 0 -0.200263 1.302394 2.125770 5 1 0 1.316146 0.825274 1.278503 6 6 0 0.255538 0.978236 -1.206542 7 1 0 -0.200093 1.302259 -2.125817 8 1 0 1.316179 0.825060 -1.278381 9 6 0 0.279586 -1.412030 -0.000044 10 1 0 1.281780 -1.803312 -0.000060 11 6 0 -0.255538 -0.978236 -1.206542 12 1 0 0.200093 -1.302259 -2.125817 13 1 0 -1.316179 -0.825060 -1.278381 14 6 0 -0.255487 -0.978320 1.206571 15 1 0 0.200263 -1.302394 2.125770 16 1 0 -1.316146 -0.825274 1.278503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389363 2.121265 0.000000 4 H 2.130117 2.437161 1.075946 0.000000 5 H 2.127282 3.056224 1.074055 1.801389 0.000000 6 C 1.389306 2.121248 2.413113 3.378926 2.706240 7 H 2.130089 2.437200 3.378950 4.251587 3.757112 8 H 2.127239 3.056219 2.706205 3.757086 2.556884 9 C 2.878887 3.574394 2.677737 3.481011 2.777529 10 H 3.574394 4.424882 3.201049 4.044876 2.923247 11 C 2.677608 3.200903 3.148392 4.038395 3.449389 12 H 3.480857 4.044671 4.038430 5.002049 4.166697 13 H 2.777272 2.922949 3.449247 4.166483 4.023729 14 C 2.677737 3.201049 2.022259 2.459600 2.393356 15 H 3.481011 4.044876 2.459600 2.635401 2.547553 16 H 2.777529 2.923247 2.393356 2.547553 3.106971 6 7 8 9 10 6 C 0.000000 7 H 1.075945 0.000000 8 H 1.074050 1.801374 0.000000 9 C 2.677608 3.480857 2.777272 0.000000 10 H 3.200903 4.044671 2.922949 1.075869 0.000000 11 C 2.022122 2.459430 2.393184 1.389306 2.121248 12 H 2.459430 2.635083 2.547407 2.130089 2.437200 13 H 2.393184 2.547407 3.106800 2.127239 3.056219 14 C 3.148392 4.038430 3.449247 1.389363 2.121265 15 H 4.038395 5.002049 4.166483 2.130117 2.437161 16 H 3.449389 4.166697 4.023729 2.127282 3.056224 11 12 13 14 15 11 C 0.000000 12 H 1.075945 0.000000 13 H 1.074050 1.801374 0.000000 14 C 2.413113 3.378950 2.706205 0.000000 15 H 3.378926 4.251587 3.757086 1.075946 0.000000 16 H 2.706240 3.757112 2.556884 1.074055 1.801389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265337 1.414777 -0.000041 2 1 0 -1.263535 1.816143 -0.000057 3 6 0 0.265337 0.975694 1.206575 4 1 0 -0.187123 1.304347 2.125774 5 1 0 1.324399 0.811964 1.278506 6 6 0 0.265386 0.975610 -1.206539 7 1 0 -0.186955 1.304210 -2.125814 8 1 0 1.324430 0.811749 -1.278378 9 6 0 0.265337 -1.414777 -0.000041 10 1 0 1.263535 -1.816143 -0.000057 11 6 0 -0.265386 -0.975610 -1.206539 12 1 0 0.186955 -1.304210 -2.125814 13 1 0 -1.324430 -0.811749 -1.278378 14 6 0 -0.265337 -0.975694 1.206575 15 1 0 0.187123 -1.304347 2.125774 16 1 0 -1.324399 -0.811964 1.278506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887252 4.0303770 2.4697833 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7047824285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619321109 A.U. after 9 cycles Convg = 0.5956D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070868 0.000120997 0.000047665 2 1 -0.000003350 -0.000040591 -0.000002671 3 6 -0.000151025 -0.000075522 -0.000272057 4 1 -0.000040718 -0.000070142 0.000029674 5 1 0.000122391 -0.000037321 0.000009580 6 6 -0.000128878 -0.000081692 0.000226351 7 1 -0.000042020 -0.000066607 -0.000029231 8 1 0.000127494 -0.000028585 -0.000009312 9 6 -0.000070868 -0.000120997 0.000047665 10 1 0.000003350 0.000040591 -0.000002671 11 6 0.000128878 0.000081692 0.000226351 12 1 0.000042020 0.000066607 -0.000029231 13 1 -0.000127494 0.000028585 -0.000009312 14 6 0.000151025 0.000075522 -0.000272057 15 1 0.000040718 0.000070142 0.000029674 16 1 -0.000122391 0.000037321 0.000009580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272057 RMS 0.000101813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189447 RMS 0.000072541 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04102 0.00902 0.01611 0.01725 0.01742 Eigenvalues --- 0.02040 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05369 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19018 0.32290 0.32494 Eigenvalues --- 0.32915 0.33134 0.33624 0.34664 0.35676 Eigenvalues --- 0.36480 0.36483 0.37592 0.43863 0.45355 Eigenvalues --- 0.45416 0.458971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10996 0.10974 -0.15427 0.02876 R6 R7 R8 R9 R10 1 0.15517 -0.02864 -0.00652 -0.00135 0.15517 R11 R12 R13 R14 R15 1 0.37786 0.21964 0.10193 0.21964 -0.02864 R16 R17 R18 R19 R20 1 0.10193 0.00639 0.00124 -0.15427 -0.37712 R21 R22 R23 R24 R25 1 -0.21981 -0.10175 -0.21981 0.02876 -0.10175 R26 R27 R28 R29 R30 1 -0.00003 0.10974 -0.10996 0.00639 0.00124 R31 R32 A1 A2 A3 1 -0.00652 -0.00135 0.01020 -0.00997 -0.00031 A4 A5 A6 A7 A8 1 0.05759 0.05769 0.02790 -0.05763 -0.05757 A9 A10 A11 A12 A13 1 -0.02768 -0.00997 0.01020 -0.00031 -0.05763 A14 A15 A16 A17 A18 1 -0.05757 -0.02768 0.05759 0.05769 0.02790 D1 D2 D3 D4 D5 1 0.15760 -0.11400 0.15983 -0.11178 0.15749 D6 D7 D8 D9 D10 1 -0.11354 0.15924 -0.11179 0.15749 -0.11354 D11 D12 D13 D14 D15 1 0.15924 -0.11179 0.15760 -0.11400 0.15983 D16 1 -0.11178 RFO step: Lambda0=1.711180347D-09 Lambda=-3.03711656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112243 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62552 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R3 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R4 5.05995 0.00002 0.00000 -0.00121 -0.00121 5.05873 R5 5.24828 -0.00005 0.00000 -0.00057 -0.00057 5.24771 R6 5.06019 0.00001 0.00000 -0.00134 -0.00134 5.05885 R7 5.24877 -0.00006 0.00000 -0.00076 -0.00076 5.24801 R8 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R9 2.02967 0.00014 0.00000 0.00038 0.00038 2.03005 R10 5.06019 0.00001 0.00000 -0.00134 -0.00134 5.05885 R11 3.82152 0.00000 0.00000 -0.00289 -0.00289 3.81862 R12 4.64797 -0.00006 0.00000 -0.00466 -0.00466 4.64331 R13 4.52279 0.00001 0.00000 -0.00164 -0.00164 4.52115 R14 4.64797 -0.00006 0.00000 -0.00466 -0.00466 4.64331 R15 5.24877 -0.00006 0.00000 -0.00076 -0.00076 5.24801 R16 4.52279 0.00001 0.00000 -0.00164 -0.00164 4.52115 R17 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02966 0.00013 0.00000 0.00039 0.00039 2.03005 R19 5.05995 0.00002 0.00000 -0.00121 -0.00121 5.05873 R20 3.82126 0.00000 0.00000 -0.00272 -0.00272 3.81853 R21 4.64765 -0.00006 0.00000 -0.00447 -0.00447 4.64317 R22 4.52246 0.00002 0.00000 -0.00146 -0.00146 4.52100 R23 4.64765 -0.00006 0.00000 -0.00447 -0.00447 4.64317 R24 5.24828 -0.00005 0.00000 -0.00057 -0.00057 5.24771 R25 4.52246 0.00002 0.00000 -0.00146 -0.00146 4.52100 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R28 2.62552 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R29 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R30 2.02966 0.00013 0.00000 0.00039 0.00039 2.03005 R31 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02967 0.00014 0.00000 0.00038 0.00038 2.03005 A1 2.06269 0.00007 0.00000 0.00017 0.00017 2.06285 A2 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10410 -0.00016 0.00000 -0.00112 -0.00112 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A5 2.07483 0.00002 0.00000 0.00001 0.00001 2.07484 A6 1.98668 -0.00002 0.00000 -0.00003 -0.00003 1.98665 A7 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A11 2.06269 0.00007 0.00000 0.00017 0.00017 2.06285 A12 2.10410 -0.00016 0.00000 -0.00112 -0.00112 2.10298 A13 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A14 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A15 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A16 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A17 2.07483 0.00002 0.00000 0.00001 0.00001 2.07484 A18 1.98668 -0.00002 0.00000 -0.00003 -0.00003 1.98665 D1 -0.31472 -0.00001 0.00000 -0.00067 -0.00067 -0.31539 D2 -2.87044 -0.00003 0.00000 -0.00080 -0.00080 -2.87125 D3 -3.10413 0.00008 0.00000 0.00186 0.00186 -3.10227 D4 0.62334 0.00007 0.00000 0.00172 0.00172 0.62506 D5 0.31480 0.00002 0.00000 0.00063 0.00063 0.31542 D6 2.87058 0.00003 0.00000 0.00077 0.00077 2.87135 D7 3.10419 -0.00008 0.00000 -0.00190 -0.00190 3.10230 D8 -0.62321 -0.00006 0.00000 -0.00176 -0.00176 -0.62496 D9 0.31480 0.00002 0.00000 0.00063 0.00063 0.31542 D10 2.87058 0.00003 0.00000 0.00077 0.00077 2.87135 D11 3.10419 -0.00008 0.00000 -0.00190 -0.00190 3.10230 D12 -0.62321 -0.00006 0.00000 -0.00176 -0.00176 -0.62496 D13 -0.31472 -0.00001 0.00000 -0.00067 -0.00067 -0.31539 D14 -2.87044 -0.00003 0.00000 -0.00080 -0.00080 -2.87125 D15 -3.10413 0.00008 0.00000 0.00186 0.00186 -3.10227 D16 0.62334 0.00007 0.00000 0.00172 0.00172 0.62506 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003820 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-1.517344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279500 1.412300 -0.000027 2 1 0 -1.282047 1.802637 -0.000040 3 6 0 0.255527 0.977519 1.206076 4 1 0 -0.200429 1.300373 2.125688 5 1 0 1.316420 0.824653 1.277967 6 6 0 0.255569 0.977483 -1.206059 7 1 0 -0.200308 1.300306 -2.125722 8 1 0 1.316450 0.824523 -1.277882 9 6 0 0.279500 -1.412300 -0.000027 10 1 0 1.282047 -1.802637 -0.000040 11 6 0 -0.255569 -0.977483 -1.206059 12 1 0 0.200308 -1.300306 -2.125722 13 1 0 -1.316450 -0.824523 -1.277882 14 6 0 -0.255527 -0.977519 1.206076 15 1 0 0.200429 -1.300373 2.125688 16 1 0 -1.316420 -0.824653 1.277967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389234 2.121242 0.000000 4 H 2.130127 2.437393 1.076019 0.000000 5 H 2.127335 3.056433 1.074258 1.801602 0.000000 6 C 1.389201 2.121232 2.412135 3.378273 2.705393 7 H 2.130116 2.437421 3.378291 4.251410 3.756569 8 H 2.127311 3.056432 2.705367 3.756547 2.555849 9 C 2.879382 3.574108 2.677030 3.479595 2.777126 10 H 3.574108 4.424090 3.199644 4.042910 2.921837 11 C 2.676966 3.199563 3.146688 4.036360 3.448076 12 H 3.479515 4.042791 4.036386 4.999861 4.164883 13 H 2.776969 2.921649 3.447972 4.164730 4.022953 14 C 2.677030 3.199644 2.020729 2.457135 2.392489 15 H 3.479595 4.042910 2.457135 2.631456 2.545545 16 H 2.777126 2.921837 2.392489 2.545545 3.106775 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 C 2.676966 3.479515 2.776969 0.000000 10 H 3.199563 4.042791 2.921649 1.075855 0.000000 11 C 2.020681 2.457062 2.392410 1.389201 2.121232 12 H 2.457062 2.631288 2.545486 2.130116 2.437421 13 H 2.392410 2.545486 3.106689 2.127311 3.056432 14 C 3.146688 4.036386 3.447972 1.389234 2.121242 15 H 4.036360 4.999861 4.164730 2.130127 2.437393 16 H 3.448076 4.164883 4.022953 2.127335 3.056433 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378291 2.705367 0.000000 15 H 3.378273 4.251410 3.756547 1.076019 0.000000 16 H 2.705393 3.756569 2.555849 1.074258 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265319 1.415032 -0.000024 2 1 0 -1.263901 1.815406 -0.000038 3 6 0 0.265319 0.974906 1.206078 4 1 0 -0.187375 1.302318 2.125690 5 1 0 1.324626 0.811406 1.277969 6 6 0 0.265361 0.974870 -1.206057 7 1 0 -0.187255 1.302250 -2.125720 8 1 0 1.324655 0.811276 -1.277880 9 6 0 0.265319 -1.415032 -0.000024 10 1 0 1.263901 -1.815406 -0.000038 11 6 0 -0.265361 -0.974870 -1.206057 12 1 0 0.187255 -1.302250 -2.125720 13 1 0 -1.324655 -0.811276 -1.277880 14 6 0 -0.265319 -0.974906 1.206078 15 1 0 0.187375 -1.302318 2.125690 16 1 0 -1.324626 -0.811406 1.277969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911867 4.0329490 2.4715702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572263302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619322393 A.U. after 8 cycles Convg = 0.3820D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003575 -0.000053752 0.000021646 2 1 0.000007702 0.000003956 -0.000001504 3 6 -0.000028897 -0.000017173 0.000066808 4 1 0.000030759 0.000006195 -0.000010809 5 1 -0.000018025 0.000003644 0.000000041 6 6 -0.000017924 -0.000014912 -0.000087919 7 1 0.000030344 0.000007679 0.000012122 8 1 -0.000015853 0.000008225 -0.000000385 9 6 0.000003575 0.000053752 0.000021646 10 1 -0.000007702 -0.000003956 -0.000001504 11 6 0.000017924 0.000014912 -0.000087919 12 1 -0.000030344 -0.000007679 0.000012122 13 1 0.000015853 -0.000008225 -0.000000385 14 6 0.000028897 0.000017173 0.000066808 15 1 -0.000030759 -0.000006195 -0.000010809 16 1 0.000018025 -0.000003644 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087919 RMS 0.000029011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061292 RMS 0.000022636 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04100 0.00516 0.01611 0.01725 0.01742 Eigenvalues --- 0.02068 0.02098 0.02112 0.02206 0.02464 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03434 Eigenvalues --- 0.05366 0.09743 0.13089 0.13496 0.14136 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19269 0.32299 0.32497 Eigenvalues --- 0.32919 0.33129 0.33779 0.34665 0.35675 Eigenvalues --- 0.36480 0.36483 0.37590 0.43872 0.45351 Eigenvalues --- 0.45677 0.458861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.11003 0.10959 -0.15426 0.02882 R6 R7 R8 R9 R10 1 0.15541 -0.02867 -0.00644 -0.00128 0.15541 R11 R12 R13 R14 R15 1 0.37782 0.21904 0.10183 0.21904 -0.02867 R16 R17 R18 R19 R20 1 0.10183 0.00647 0.00131 -0.15426 -0.37723 R21 R22 R23 R24 R25 1 -0.22036 -0.10187 -0.22036 0.02882 -0.10187 R26 R27 R28 R29 R30 1 0.00000 0.10959 -0.11003 0.00647 0.00131 R31 R32 A1 A2 A3 1 -0.00644 -0.00128 0.01023 -0.00984 -0.00063 A4 A5 A6 A7 A8 1 0.05746 0.05779 0.02799 -0.05766 -0.05746 A9 A10 A11 A12 A13 1 -0.02755 -0.00984 0.01023 -0.00063 -0.05766 A14 A15 A16 A17 A18 1 -0.05746 -0.02755 0.05746 0.05779 0.02799 D1 D2 D3 D4 D5 1 0.15760 -0.11424 0.16028 -0.11156 0.15744 D6 D7 D8 D9 D10 1 -0.11326 0.15874 -0.11196 0.15744 -0.11326 D11 D12 D13 D14 D15 1 0.15874 -0.11196 0.15760 -0.11424 0.16028 D16 1 -0.11156 RFO step: Lambda0=4.382363916D-11 Lambda=-2.63848644D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026220 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R3 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R4 5.05873 -0.00001 0.00000 -0.00103 -0.00103 5.05770 R5 5.24771 0.00001 0.00000 -0.00062 -0.00062 5.24709 R6 5.05885 -0.00002 0.00000 -0.00110 -0.00110 5.05776 R7 5.24801 0.00001 0.00000 -0.00080 -0.00080 5.24720 R8 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R9 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R10 5.05885 -0.00002 0.00000 -0.00110 -0.00110 5.05776 R11 3.81862 -0.00002 0.00000 -0.00147 -0.00147 3.81716 R12 4.64331 0.00000 0.00000 -0.00061 -0.00061 4.64271 R13 4.52115 -0.00001 0.00000 -0.00107 -0.00107 4.52008 R14 4.64331 0.00000 0.00000 -0.00061 -0.00061 4.64271 R15 5.24801 0.00001 0.00000 -0.00080 -0.00080 5.24720 R16 4.52115 -0.00001 0.00000 -0.00107 -0.00107 4.52008 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 5.05873 -0.00001 0.00000 -0.00103 -0.00103 5.05770 R20 3.81853 -0.00002 0.00000 -0.00144 -0.00144 3.81710 R21 4.64317 0.00001 0.00000 -0.00052 -0.00052 4.64265 R22 4.52100 -0.00001 0.00000 -0.00099 -0.00099 4.52001 R23 4.64317 0.00001 0.00000 -0.00052 -0.00052 4.64265 R24 5.24771 0.00001 0.00000 -0.00062 -0.00062 5.24709 R25 4.52100 -0.00001 0.00000 -0.00099 -0.00099 4.52001 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R28 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R29 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R30 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 A1 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A5 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A11 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A14 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A17 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D2 -2.87125 0.00001 0.00000 0.00044 0.00044 -2.87080 D3 -3.10227 -0.00003 0.00000 -0.00045 -0.00045 -3.10272 D4 0.62506 -0.00001 0.00000 0.00030 0.00030 0.62536 D5 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D6 2.87135 -0.00001 0.00000 -0.00052 -0.00052 2.87083 D7 3.10230 0.00003 0.00000 0.00045 0.00045 3.10275 D8 -0.62496 0.00002 0.00000 -0.00037 -0.00037 -0.62534 D9 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D10 2.87135 -0.00001 0.00000 -0.00052 -0.00052 2.87083 D11 3.10230 0.00003 0.00000 0.00045 0.00045 3.10275 D12 -0.62496 0.00002 0.00000 -0.00037 -0.00037 -0.62534 D13 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D14 -2.87125 0.00001 0.00000 0.00044 0.00044 -2.87080 D15 -3.10227 -0.00003 0.00000 -0.00045 -0.00045 -3.10272 D16 0.62506 -0.00001 0.00000 0.00030 0.00030 0.62536 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.318886D-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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.777 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 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) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.005 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8266 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1946 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0067 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.88 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8266 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.005 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0705 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5102 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7469 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8134 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0724 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5163 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.7485 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8077 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0724 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5163 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7485 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8077 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0705 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5102 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.7469 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 35.8134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279500 1.412300 -0.000027 2 1 0 -1.282047 1.802637 -0.000040 3 6 0 0.255527 0.977519 1.206076 4 1 0 -0.200429 1.300373 2.125688 5 1 0 1.316420 0.824653 1.277967 6 6 0 0.255569 0.977483 -1.206059 7 1 0 -0.200308 1.300306 -2.125722 8 1 0 1.316450 0.824523 -1.277882 9 6 0 0.279500 -1.412300 -0.000027 10 1 0 1.282047 -1.802637 -0.000040 11 6 0 -0.255569 -0.977483 -1.206059 12 1 0 0.200308 -1.300306 -2.125722 13 1 0 -1.316450 -0.824523 -1.277882 14 6 0 -0.255527 -0.977519 1.206076 15 1 0 0.200429 -1.300373 2.125688 16 1 0 -1.316420 -0.824653 1.277967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389234 2.121242 0.000000 4 H 2.130127 2.437393 1.076019 0.000000 5 H 2.127335 3.056433 1.074258 1.801602 0.000000 6 C 1.389201 2.121232 2.412135 3.378273 2.705393 7 H 2.130116 2.437421 3.378291 4.251410 3.756569 8 H 2.127311 3.056432 2.705367 3.756547 2.555849 9 C 2.879382 3.574108 2.677030 3.479595 2.777126 10 H 3.574108 4.424090 3.199644 4.042910 2.921837 11 C 2.676966 3.199563 3.146688 4.036360 3.448076 12 H 3.479515 4.042791 4.036386 4.999861 4.164883 13 H 2.776969 2.921649 3.447972 4.164730 4.022953 14 C 2.677030 3.199644 2.020729 2.457135 2.392489 15 H 3.479595 4.042910 2.457135 2.631456 2.545545 16 H 2.777126 2.921837 2.392489 2.545545 3.106775 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 C 2.676966 3.479515 2.776969 0.000000 10 H 3.199563 4.042791 2.921649 1.075855 0.000000 11 C 2.020681 2.457062 2.392410 1.389201 2.121232 12 H 2.457062 2.631288 2.545486 2.130116 2.437421 13 H 2.392410 2.545486 3.106689 2.127311 3.056432 14 C 3.146688 4.036386 3.447972 1.389234 2.121242 15 H 4.036360 4.999861 4.164730 2.130127 2.437393 16 H 3.448076 4.164883 4.022953 2.127335 3.056433 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378291 2.705367 0.000000 15 H 3.378273 4.251410 3.756547 1.076019 0.000000 16 H 2.705393 3.756569 2.555849 1.074258 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265319 1.415032 -0.000024 2 1 0 -1.263901 1.815406 -0.000038 3 6 0 0.265319 0.974906 1.206078 4 1 0 -0.187375 1.302318 2.125690 5 1 0 1.324626 0.811406 1.277969 6 6 0 0.265361 0.974870 -1.206057 7 1 0 -0.187255 1.302250 -2.125720 8 1 0 1.324655 0.811276 -1.277880 9 6 0 0.265319 -1.415032 -0.000024 10 1 0 1.263901 -1.815406 -0.000038 11 6 0 -0.265361 -0.974870 -1.206057 12 1 0 0.187255 -1.302250 -2.125720 13 1 0 -1.324655 -0.811276 -1.277880 14 6 0 -0.265319 -0.974906 1.206078 15 1 0 0.187375 -1.302318 2.125690 16 1 0 -1.324626 -0.811406 1.277969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911867 4.0329490 2.4715702 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303677 0.407697 0.438440 -0.044494 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438440 -0.042371 5.373070 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112912 0.003388 0.000555 5.373125 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 9 C -0.052596 0.000010 -0.055759 0.001082 -0.006379 -0.055770 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055770 0.000216 -0.018473 0.000187 0.000461 0.093325 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020988 14 C -0.055759 0.000217 0.093354 -0.010559 -0.020983 -0.018473 15 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 16 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052596 0.000010 -0.055770 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055759 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000461 -0.000011 6 C 0.387645 0.397088 -0.055770 0.000216 0.093325 -0.010561 7 H 0.471778 -0.024065 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024065 0.474364 -0.006382 0.000398 -0.020988 -0.000563 9 C 0.001082 -0.006382 5.303677 0.407697 0.438441 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 -0.002378 11 C -0.010561 -0.020988 0.438441 -0.042372 5.373125 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471778 13 H -0.000563 0.000958 -0.049729 0.002274 0.397088 -0.024065 14 C 0.000187 0.000461 0.438440 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044494 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055759 0.001082 -0.006379 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093354 -0.010559 -0.020983 4 H -0.000011 -0.010559 -0.000292 -0.000563 5 H -0.000005 -0.020983 -0.000563 0.000958 6 C -0.020988 -0.018473 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438440 -0.044494 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002274 11 C 0.397088 -0.112912 0.003388 0.000555 12 H -0.024065 0.003388 -0.000062 -0.000042 13 H 0.474364 0.000555 -0.000042 0.001855 14 C 0.000555 5.373070 0.387643 0.397084 15 H -0.000042 0.387643 0.471785 -0.024066 16 H 0.001855 0.397084 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225099 2 H 0.207336 3 C -0.433340 4 H 0.218397 5 H 0.223825 6 C -0.433353 7 H 0.218403 8 H 0.223832 9 C -0.225099 10 H 0.207336 11 C -0.433353 12 H 0.218403 13 H 0.223832 14 C -0.433340 15 H 0.218397 16 H 0.223825 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017763 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008881 7 H 0.000000 8 H 0.000000 9 C -0.017763 10 H 0.000000 11 C 0.008881 12 H 0.000000 13 H 0.000000 14 C 0.008881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9105 YY= -44.3415 ZZ= -35.6436 XY= -2.0912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0547 YY= -5.3763 ZZ= 3.3216 XY= -2.0912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6129 YYYY= -404.2283 ZZZZ= -308.1914 XXXY= -3.8297 XXXZ= 0.0000 YYYX= -14.8469 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6609 XXZZ= -68.8915 YYZZ= -111.4256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4016 N-N= 2.317572263302D+02 E-N=-1.001855245738D+03 KE= 2.312267196781D+02 Symmetry A KE= 1.160248946841D+02 Symmetry B KE= 1.152018249939D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||# OPT=(TS,MODRE DUNDANT,NOEIGEN) FREQ RHF/3-21G GEOM=CONNECTIVITY||Title Card Required ||0,1|C,-0.2794996999,1.4122997782,-0.0000242972|H,-1.2820471402,1.802 6367139,-0.0000375762|C,0.2555268462,0.977518557,1.2060777714|H,-0.200 4285417,1.3003725351,2.1256901391|H,1.3164199518,0.8246525069,1.277969 1597|C,0.2555685852,0.9774827781,-1.2060571051|H,-0.2003084693,1.30030 60641,-2.1257198102|H,1.3164503114,0.8245225016,-1.277880127|C,0.27949 96999,-1.4122997782,-0.0000242972|H,1.2820471402,-1.8026367139,-0.0000 375762|C,-0.2555685852,-0.9774827781,-1.2060571051|H,0.2003084693,-1.3 003060641,-2.1257198102|H,-1.3164503114,-0.8245225016,-1.277880127|C,- 0.2555268462,-0.977518557,1.2060777714|H,0.2004285417,-1.3003725351,2. 1256901391|H,-1.3164199518,-0.8246525069,1.2779691597||Version=IA32W-G 03RevC.01|State=1-A|HF=-231.6193224|RMSD=3.820e-009|RMSF=2.901e-005|Di pole=0.,0.,-0.0000358|PG=C02 [X(C6H10)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 11:48:08 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_modredundant_optfreq_HF321G.chk Charge = 0 Multiplicity = 1 C,0,-0.2794996999,1.4122997782,-0.0000242972 H,0,-1.2820471402,1.8026367139,-0.0000375762 C,0,0.2555268462,0.977518557,1.2060777714 H,0,-0.2004285417,1.3003725351,2.1256901391 H,0,1.3164199518,0.8246525069,1.2779691597 C,0,0.2555685852,0.9774827781,-1.2060571051 H,0,-0.2003084693,1.3003060641,-2.1257198102 H,0,1.3164503114,0.8245225016,-1.277880127 C,0,0.2794996999,-1.4122997782,-0.0000242972 H,0,1.2820471402,-1.8026367139,-0.0000375762 C,0,-0.2555685852,-0.9774827781,-1.2060571051 H,0,0.2003084693,-1.3003060641,-2.1257198102 H,0,-1.3164503114,-0.8245225016,-1.277880127 C,0,-0.2555268462,-0.977518557,1.2060777714 H,0,0.2004285417,-1.3003725351,2.1256901391 H,0,-1.3164199518,-0.8246525069,1.2779691597 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) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.777 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 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) 118.1946 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4918 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.005 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8794 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8268 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0067 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.88 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8266 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1946 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1928 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0067 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.88 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8266 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.005 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8794 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0705 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5102 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7469 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8134 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0724 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.5163 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 177.7485 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -35.8077 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0724 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5163 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7485 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8077 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -18.0705 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -164.5102 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -177.7469 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 35.8134 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 -0.279500 1.412300 -0.000024 2 1 0 -1.282047 1.802637 -0.000038 3 6 0 0.255527 0.977519 1.206078 4 1 0 -0.200429 1.300373 2.125690 5 1 0 1.316420 0.824653 1.277969 6 6 0 0.255569 0.977483 -1.206057 7 1 0 -0.200308 1.300306 -2.125720 8 1 0 1.316450 0.824523 -1.277880 9 6 0 0.279500 -1.412300 -0.000024 10 1 0 1.282047 -1.802637 -0.000038 11 6 0 -0.255569 -0.977483 -1.206057 12 1 0 0.200308 -1.300306 -2.125720 13 1 0 -1.316450 -0.824523 -1.277880 14 6 0 -0.255527 -0.977519 1.206078 15 1 0 0.200429 -1.300373 2.125690 16 1 0 -1.316420 -0.824653 1.277969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389234 2.121242 0.000000 4 H 2.130127 2.437393 1.076019 0.000000 5 H 2.127335 3.056433 1.074258 1.801602 0.000000 6 C 1.389201 2.121232 2.412135 3.378273 2.705393 7 H 2.130116 2.437421 3.378291 4.251410 3.756569 8 H 2.127311 3.056432 2.705367 3.756547 2.555849 9 C 2.879382 3.574108 2.677030 3.479595 2.777126 10 H 3.574108 4.424090 3.199644 4.042910 2.921837 11 C 2.676966 3.199563 3.146688 4.036360 3.448076 12 H 3.479515 4.042791 4.036386 4.999861 4.164883 13 H 2.776969 2.921649 3.447972 4.164730 4.022953 14 C 2.677030 3.199644 2.020729 2.457135 2.392489 15 H 3.479595 4.042910 2.457135 2.631456 2.545545 16 H 2.777126 2.921837 2.392489 2.545545 3.106775 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 C 2.676966 3.479515 2.776969 0.000000 10 H 3.199563 4.042791 2.921649 1.075855 0.000000 11 C 2.020681 2.457062 2.392410 1.389201 2.121232 12 H 2.457062 2.631288 2.545486 2.130116 2.437421 13 H 2.392410 2.545486 3.106689 2.127311 3.056432 14 C 3.146688 4.036386 3.447972 1.389234 2.121242 15 H 4.036360 4.999861 4.164730 2.130127 2.437393 16 H 3.448076 4.164883 4.022953 2.127335 3.056433 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378291 2.705367 0.000000 15 H 3.378273 4.251410 3.756547 1.076019 0.000000 16 H 2.705393 3.756569 2.555849 1.074258 1.801602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265319 1.415032 -0.000024 2 1 0 -1.263901 1.815406 -0.000038 3 6 0 0.265319 0.974906 1.206078 4 1 0 -0.187375 1.302318 2.125690 5 1 0 1.324626 0.811406 1.277969 6 6 0 0.265361 0.974870 -1.206057 7 1 0 -0.187255 1.302250 -2.125720 8 1 0 1.324655 0.811276 -1.277880 9 6 0 0.265319 -1.415032 -0.000024 10 1 0 1.263901 -1.815406 -0.000038 11 6 0 -0.265361 -0.974870 -1.206057 12 1 0 0.187255 -1.302250 -2.125720 13 1 0 -1.324655 -0.811276 -1.277880 14 6 0 -0.265319 -0.974906 1.206078 15 1 0 0.187375 -1.302318 2.125690 16 1 0 -1.324626 -0.811406 1.277969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911867 4.0329490 2.4715702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572263302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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_modredundant_optfreq_HF321G.chk Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.619322393 A.U. after 1 cycles Convg = 0.1291D-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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 23 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 192 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303677 0.407697 0.438439 -0.044494 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373070 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049728 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112912 0.003388 0.000555 5.373125 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 9 C -0.052596 0.000010 -0.055759 0.001082 -0.006379 -0.055770 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055770 0.000216 -0.018473 0.000187 0.000461 0.093325 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020988 14 C -0.055759 0.000217 0.093354 -0.010559 -0.020983 -0.018473 15 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 16 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052596 0.000010 -0.055770 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055759 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000461 -0.000011 6 C 0.387645 0.397088 -0.055770 0.000216 0.093325 -0.010561 7 H 0.471778 -0.024065 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024065 0.474364 -0.006382 0.000398 -0.020988 -0.000563 9 C 0.001082 -0.006382 5.303677 0.407697 0.438441 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 -0.002378 11 C -0.010561 -0.020988 0.438441 -0.042372 5.373125 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471778 13 H -0.000563 0.000958 -0.049729 0.002274 0.397088 -0.024065 14 C 0.000187 0.000461 0.438439 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044494 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055759 0.001082 -0.006379 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093354 -0.010559 -0.020983 4 H -0.000011 -0.010559 -0.000292 -0.000563 5 H -0.000005 -0.020983 -0.000563 0.000958 6 C -0.020988 -0.018473 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438439 -0.044494 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002274 11 C 0.397088 -0.112912 0.003388 0.000555 12 H -0.024065 0.003388 -0.000062 -0.000042 13 H 0.474364 0.000555 -0.000042 0.001855 14 C 0.000555 5.373070 0.387643 0.397084 15 H -0.000042 0.387643 0.471785 -0.024066 16 H 0.001855 0.397084 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225099 2 H 0.207336 3 C -0.433340 4 H 0.218397 5 H 0.223825 6 C -0.433353 7 H 0.218403 8 H 0.223832 9 C -0.225099 10 H 0.207336 11 C -0.433353 12 H 0.218403 13 H 0.223832 14 C -0.433340 15 H 0.218397 16 H 0.223825 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017763 2 H 0.000000 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008881 7 H 0.000000 8 H 0.000000 9 C -0.017763 10 H 0.000000 11 C 0.008881 12 H 0.000000 13 H 0.000000 14 C 0.008881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212342 2 H 0.027470 3 C 0.084159 4 H 0.017968 5 H -0.009693 6 C 0.084149 7 H 0.017978 8 H -0.009688 9 C -0.212342 10 H 0.027470 11 C 0.084149 12 H 0.017978 13 H -0.009688 14 C 0.084159 15 H 0.017968 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184872 2 H 0.000000 3 C 0.092434 4 H 0.000000 5 H 0.000000 6 C 0.092438 7 H 0.000000 8 H 0.000000 9 C -0.184872 10 H 0.000000 11 C 0.092438 12 H 0.000000 13 H 0.000000 14 C 0.092434 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9105 YY= -44.3415 ZZ= -35.6436 XY= -2.0912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0547 YY= -5.3763 ZZ= 3.3216 XY= -2.0912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6129 YYYY= -404.2283 ZZZZ= -308.1914 XXXY= -3.8297 XXXZ= 0.0000 YYYX= -14.8469 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6609 XXZZ= -68.8915 YYZZ= -111.4256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4016 N-N= 2.317572263302D+02 E-N=-1.001855246177D+03 KE= 2.312267198138D+02 Symmetry A KE= 1.160248947529D+02 Symmetry B KE= 1.152018250609D+02 Exact polarizability: 49.668 -5.670 64.261 0.000 0.000 70.940 Approx polarizability: 45.753 -7.236 63.995 0.000 0.000 69.192 Full mass-weighted force constant matrix: Low frequencies --- -817.7590 -4.0453 -2.8444 -0.0012 -0.0010 -0.0009 Low frequencies --- 5.7856 209.5283 395.8849 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4502904 8.0422337 2.5556636 Diagonal vibrational hyperpolarizability: 0.0000044 0.0000108 0.0061259 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 -- -817.7590 209.5283 395.8849 Red. masses -- 9.8866 2.2194 6.7645 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8469 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9372 Depolar (P) -- 0.2535 0.7282 0.3828 Depolar (U) -- 0.4045 0.8428 0.5537 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 -0.05 -0.20 -0.05 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 0.05 0.20 -0.05 -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 -0.05 -0.20 -0.05 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 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 4 5 6 B B A Frequencies -- 419.1707 422.1388 497.1991 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2307 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 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 B A B Frequencies -- 528.1345 574.6913 876.2682 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2873 0.0000 171.5991 Raman Activ -- 0.0000 36.1910 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 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 A A B Frequencies -- 876.7709 905.3144 909.7461 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1390 0.0000 Raman Activ -- 9.7583 0.0000 0.7396 Depolar (P) -- 0.7221 0.5275 0.7500 Depolar (U) -- 0.8386 0.6907 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 0.20 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 0.20 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 -0.20 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 -0.20 13 14 15 A A B Frequencies -- 1019.1943 1087.3458 1097.2631 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5002 0.0000 38.4774 Raman Activ -- 0.0000 36.3455 0.0000 Depolar (P) -- 0.2126 0.1283 0.7500 Depolar (U) -- 0.3506 0.2275 0.8571 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 0.25 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 0.25 -0.08 16 17 18 B B A Frequencies -- 1107.5129 1135.4923 1137.3120 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2569 2.7711 Raman Activ -- 3.5535 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1153 Depolar (U) -- 0.8571 0.8571 0.2067 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 0.26 -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 -0.09 0.26 0.16 0.09 -0.31 -0.26 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 -0.09 0.26 -0.16 0.09 -0.31 0.26 -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 -0.26 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 A A B Frequencies -- 1165.0251 1221.9513 1247.3428 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9497 12.5559 7.7240 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 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 0.01 -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 -0.01 -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 -0.01 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 0.01 0.12 0.43 -0.03 0.05 0.33 0.05 22 23 24 B A A Frequencies -- 1267.1091 1367.9027 1391.6104 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9319 0.0000 Raman Activ -- 0.0000 0.0000 23.8777 Depolar (P) -- 0.7500 0.3279 0.2105 Depolar (U) -- 0.8571 0.4939 0.3478 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 0.00 0.02 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 0.00 0.02 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 B B A Frequencies -- 1411.9090 1414.4675 1575.2747 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9142 Raman Activ -- 26.1137 0.0018 0.0000 Depolar (P) -- 0.7500 0.7500 0.1773 Depolar (U) -- 0.8571 0.8571 0.3012 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 -0.01 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.04 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.05 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.08 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 0.19 -0.05 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 0.01 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 -0.19 -0.05 0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 -0.03 -0.05 -0.08 0.04 0.03 -0.02 0.02 -0.01 15 1 0.06 0.05 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 16 1 0.04 -0.08 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 28 29 30 B A B Frequencies -- 1605.9774 1677.7413 1679.4860 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5099 Raman Activ -- 18.3172 0.0003 0.0000 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 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 A B B Frequencies -- 1680.7307 1732.1111 3298.9792 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9861 Raman Activ -- 18.7560 3.3449 0.0013 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 -0.26 0.11 0.00 3 6 0.03 -0.01 0.06 0.03 -0.02 0.11 0.01 0.00 0.03 4 1 -0.33 0.06 -0.15 -0.22 0.03 -0.02 0.17 -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 -0.25 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 -0.26 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 -0.25 0.05 -0.01 14 6 -0.03 0.01 0.06 0.03 -0.02 -0.11 0.01 0.00 -0.03 15 1 0.33 -0.06 -0.15 -0.22 0.03 0.02 0.17 -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 B A A Frequencies -- 3299.4461 3303.8068 3305.8173 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0005 0.0001 42.2005 Raman Activ -- 48.7049 150.0907 0.0002 Depolar (P) -- 0.7500 0.2655 0.5229 Depolar (U) -- 0.8571 0.4196 0.6867 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 -0.35 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 -0.30 -0.16 0.11 0.31 5 1 -0.32 0.06 -0.01 -0.23 0.04 -0.01 0.33 -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 -0.33 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 0.35 -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 0.33 -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 -0.30 0.16 -0.11 0.31 16 1 -0.32 0.06 0.01 0.23 -0.04 -0.01 -0.33 0.06 0.02 37 38 39 B A A Frequencies -- 3316.8148 3319.3757 3372.3025 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5560 0.0000 6.2266 Raman Activ -- 0.0000 319.1634 0.0001 Depolar (P) -- 0.7500 0.1424 0.5176 Depolar (U) -- 0.8571 0.2493 0.6821 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 0.58 -0.24 0.00 -0.52 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 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.01 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 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29 8 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 -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 0.58 -0.24 0.00 0.52 -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 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29 13 1 -0.21 0.04 -0.01 -0.26 0.05 -0.01 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 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29 16 1 -0.21 0.04 0.01 -0.26 0.05 0.01 -0.36 0.06 0.03 40 41 42 A B B Frequencies -- 3377.9437 3378.2950 3382.8264 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3181 Raman Activ -- 124.6630 93.1537 0.0000 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 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 -0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 5 1 0.35 -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 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 8 1 0.35 -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 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 13 1 -0.35 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 -0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 16 1 -0.35 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 -- 393.08817 447.49914 730.20026 X 0.02257 0.00000 0.99975 Y 0.99975 0.00000 -0.02257 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03295 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.4 (Joules/Mol) 95.77161 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.59 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.71 1593.46 1633.72 1636.34 1676.21 1758.11 1794.65 1823.09 1968.10 2002.21 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.44 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.407167D-57 -57.390228 -132.145882 Total V=0 0.646796D+13 12.810767 29.497882 Vib (Bot) 0.217168D-69 -69.663203 -160.405454 Vib (Bot) 1 0.948100D+00 -0.023146 -0.053295 Vib (Bot) 2 0.451575D+00 -0.345270 -0.795015 Vib (Bot) 3 0.419162D+00 -0.377618 -0.869497 Vib (Bot) 4 0.415271D+00 -0.381668 -0.878824 Vib (Bot) 5 0.331379D+00 -0.479675 -1.104493 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266563D+00 -0.574200 -1.322144 Vib (V=0) 0.344978D+01 0.537791 1.238311 Vib (V=0) 1 0.157186D+01 0.196415 0.452263 Vib (V=0) 2 0.117374D+01 0.069570 0.160191 Vib (V=0) 3 0.115245D+01 0.061624 0.141894 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095168 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641473D+05 4.807178 11.068937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003573 -0.000053753 0.000021631 2 1 0.000007701 0.000003958 -0.000001504 3 6 -0.000028898 -0.000017192 0.000066817 4 1 0.000030759 0.000006196 -0.000010810 5 1 -0.000018024 0.000003645 0.000000040 6 6 -0.000017924 -0.000014902 -0.000087914 7 1 0.000030344 0.000007678 0.000012123 8 1 -0.000015853 0.000008222 -0.000000384 9 6 0.000003573 0.000053753 0.000021631 10 1 -0.000007701 -0.000003958 -0.000001504 11 6 0.000017924 0.000014902 -0.000087914 12 1 -0.000030344 -0.000007678 0.000012123 13 1 0.000015853 -0.000008222 -0.000000384 14 6 0.000028898 0.000017192 0.000066817 15 1 -0.000030759 -0.000006196 -0.000010810 16 1 0.000018024 -0.000003645 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087914 RMS 0.000029011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061285 RMS 0.000022635 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 --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13945 0.13944 -0.13745 0.05201 R6 R7 R8 R9 R10 1 0.13743 -0.05202 -0.01564 -0.01127 0.13743 R11 R12 R13 R14 R15 1 0.37805 0.19670 0.09500 0.19670 -0.05202 R16 R17 R18 R19 R20 1 0.09500 0.01564 0.01127 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.19668 -0.09499 -0.19668 0.05201 -0.09499 R26 R27 R28 R29 R30 1 0.00000 0.13944 -0.13945 0.01564 0.01127 R31 R32 A1 A2 A3 1 -0.01564 -0.01127 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06342 0.06773 0.01759 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 -0.02054 0.02053 0.00000 -0.06342 A14 A15 A16 A17 A18 1 -0.06772 -0.01758 0.06342 0.06773 0.01759 D1 D2 D3 D4 D5 1 0.16214 -0.11639 0.16622 -0.11230 0.16216 D6 D7 D8 D9 D10 1 -0.11638 0.16623 -0.11230 0.16216 -0.11638 D11 D12 D13 D14 D15 1 0.16623 -0.11230 0.16214 -0.11639 0.16622 D16 1 -0.11230 Angle between quadratic step and forces= 61.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016390 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R3 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R4 5.05873 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R5 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R6 5.05885 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R7 5.24801 0.00001 0.00000 -0.00048 -0.00048 5.24753 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 5.05885 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R11 3.81862 -0.00002 0.00000 -0.00056 -0.00056 3.81806 R12 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R13 4.52115 -0.00001 0.00000 -0.00045 -0.00045 4.52070 R14 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R15 5.24801 0.00001 0.00000 -0.00048 -0.00048 5.24753 R16 4.52115 -0.00001 0.00000 -0.00045 -0.00045 4.52070 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05873 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R20 3.81853 -0.00002 0.00000 -0.00047 -0.00047 3.81806 R21 4.64317 0.00001 0.00000 0.00013 0.00013 4.64331 R22 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R23 4.64317 0.00001 0.00000 0.00013 0.00013 4.64331 R24 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R25 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R28 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R29 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R30 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06285 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A2 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A4 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A11 2.06285 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A12 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A13 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A14 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A17 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D2 -2.87125 0.00001 0.00000 0.00021 0.00021 -2.87103 D3 -3.10227 -0.00003 0.00000 -0.00042 -0.00042 -3.10268 D4 0.62506 -0.00001 0.00000 -0.00003 -0.00003 0.62503 D5 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D6 2.87135 -0.00001 0.00000 -0.00032 -0.00032 2.87103 D7 3.10230 0.00003 0.00000 0.00039 0.00039 3.10268 D8 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D9 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D10 2.87135 -0.00001 0.00000 -0.00032 -0.00032 2.87103 D11 3.10230 0.00003 0.00000 0.00039 0.00039 3.10268 D12 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D13 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D14 -2.87125 0.00001 0.00000 0.00021 0.00021 -2.87103 D15 -3.10227 -0.00003 0.00000 -0.00042 -0.00042 -3.10268 D16 0.62506 -0.00001 0.00000 -0.00003 -0.00003 0.62503 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.495935D-08 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) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.777 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 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) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.005 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8266 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1946 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0067 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.88 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8266 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.005 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0705 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5102 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7469 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8134 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0724 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5163 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.7485 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8077 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0724 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5163 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7485 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8077 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0705 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5102 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.7469 -DE/DX = 0.0 ! ! 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