Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ----------- chair_part3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33899 1.21439 0.76051 H 1.36008 1.50709 0.93217 C -0.21531 0.26589 1.59789 H 0.27357 0.01151 2.52002 H -1.27482 0.09743 1.58492 C -0.24069 1.55263 -0.44677 H -1.3016 1.45499 -0.57385 H 0.22765 2.28028 -1.08332 C -0.33899 -1.21439 -0.76051 H -1.36008 -1.50709 -0.93217 C 0.24069 -1.55263 0.44677 H -0.22765 -2.28028 1.08332 H 1.3016 -1.45499 0.57385 C 0.21531 -0.26589 -1.59789 H 1.27482 -0.09743 -1.58492 H -0.27357 -0.01151 -2.52002 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 14 D B 3 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(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.073 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.073 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0905 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1044 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9775 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0226 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7848 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6264 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9995 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1537 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.932 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7481 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0542 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6674 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9946 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.885 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.1774 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1044 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0905 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9775 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6674 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.1774 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.885 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0542 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7481 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9946 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6264 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.932 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1537 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7848 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0226 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9995 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3537 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6246 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.1677 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.6617 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -28.0674 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.1402 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.689 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.4437 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.144 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 28.0051 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.7496 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.1618 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9857 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.8152 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.0828 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.7623 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.4082 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.6937 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.1245 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.7051 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.807 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9857 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.1245 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.7623 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.0828 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.807 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.6937 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.8152 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7051 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.4082 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.144 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.4437 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.689 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.1618 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7496 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0051 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.1677 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.6246 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.3537 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.1402 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.0674 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.6617 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381346 2.113195 0.000000 4 H 2.132387 2.436902 1.074256 0.000000 5 H 2.128764 3.058741 1.072902 1.810890 0.000000 6 C 1.381284 2.113290 2.415988 3.382505 2.704588 7 H 2.128359 3.058648 2.703784 3.759893 2.550283 8 H 2.132655 2.437712 3.382735 4.258341 3.760550 9 C 2.944843 3.627452 2.787211 3.555263 2.845639 10 H 3.627452 4.467689 3.294714 4.110055 2.986213 11 C 2.786483 3.294011 2.200000 2.597299 2.512933 12 H 3.554993 4.109480 2.597666 2.750927 2.646064 13 H 2.843775 2.984245 2.512188 2.644816 3.173362 14 C 2.787211 3.294714 3.268215 4.127652 3.533092 15 H 2.845639 2.986213 3.533092 4.226682 4.072651 16 H 3.555263 4.110055 4.127652 5.069698 4.226682 6 7 8 9 10 6 C 0.000000 7 H 1.072950 0.000000 8 H 1.074247 1.810873 0.000000 9 C 2.786483 2.843775 3.554993 0.000000 10 H 3.294011 2.984245 4.109480 1.075994 0.000000 11 C 3.266919 3.530734 4.127048 1.381284 2.113290 12 H 4.127048 4.225140 5.069546 2.132655 2.437712 13 H 3.530734 4.069624 4.225140 2.128359 3.058648 14 C 2.200000 2.512188 2.597666 1.381346 2.113195 15 H 2.512933 3.173362 2.646064 2.128764 3.058741 16 H 2.597299 2.644816 2.750927 2.132387 2.436902 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.072950 1.810873 0.000000 14 C 2.415988 3.382735 2.703784 0.000000 15 H 2.704588 3.760550 2.550283 1.072902 0.000000 16 H 3.382505 4.258341 3.759893 1.074256 1.810890 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618055 3.6635820 2.3299013 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7175424580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.634323 0.346007 0.603339 -0.337483 Ang= 101.26 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.615185125 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65313 -0.63692 -0.60333 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51247 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47967 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58234 0.58632 0.87527 0.88085 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98209 0.99650 1.06219 1.07156 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11645 1.13240 1.18318 Alpha virt. eigenvalues -- 1.24298 1.30016 1.30329 1.31628 1.33879 Alpha virt. eigenvalues -- 1.34739 1.38111 1.40391 1.41093 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51037 1.60785 1.64794 1.65621 Alpha virt. eigenvalues -- 1.75799 1.86358 1.97242 2.23370 2.26214 Alpha virt. eigenvalues -- 2.66227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272707 0.405888 0.441319 -0.046136 -0.051621 0.441268 2 H 0.405888 0.464241 -0.040917 -0.002142 0.002194 -0.040899 3 C 0.441319 -0.040917 5.304079 0.389701 0.397086 -0.106000 4 H -0.046136 -0.002142 0.389701 0.470990 -0.023624 0.003067 5 H -0.051621 0.002194 0.397086 -0.023624 0.469651 0.000586 6 C 0.441268 -0.040899 -0.106000 0.003067 0.000586 5.304137 7 H -0.051710 0.002197 0.000589 -0.000016 0.001812 0.397108 8 H -0.046071 -0.002137 0.003062 -0.000058 -0.000016 0.389709 9 C -0.038429 0.000025 -0.036227 0.000513 -0.003738 -0.036321 10 H 0.000025 0.000003 0.000129 -0.000007 0.000265 0.000135 11 C -0.036321 0.000135 0.096413 -0.006579 -0.011837 -0.016877 12 H 0.000512 -0.000007 -0.006584 -0.000046 -0.000246 0.000124 13 H -0.003750 0.000266 -0.011876 -0.000246 0.000524 0.000324 14 C -0.036227 0.000129 -0.016844 0.000123 0.000320 0.096413 15 H -0.003738 0.000265 0.000320 -0.000005 0.000002 -0.011837 16 H 0.000513 -0.000007 0.000123 0.000000 -0.000005 -0.006579 7 8 9 10 11 12 1 C -0.051710 -0.046071 -0.038429 0.000025 -0.036321 0.000512 2 H 0.002197 -0.002137 0.000025 0.000003 0.000135 -0.000007 3 C 0.000589 0.003062 -0.036227 0.000129 0.096413 -0.006584 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006579 -0.000046 5 H 0.001812 -0.000016 -0.003738 0.000265 -0.011837 -0.000246 6 C 0.397108 0.389709 -0.036321 0.000135 -0.016877 0.000124 7 H 0.469791 -0.023624 -0.003750 0.000266 0.000324 -0.000005 8 H -0.023624 0.470919 0.000512 -0.000007 0.000124 0.000000 9 C -0.003750 0.000512 5.272707 0.405888 0.441268 -0.046071 10 H 0.000266 -0.000007 0.405888 0.464241 -0.040899 -0.002137 11 C 0.000324 0.000124 0.441268 -0.040899 5.304137 0.389709 12 H -0.000005 0.000000 -0.046071 -0.002137 0.389709 0.470919 13 H 0.000002 -0.000005 -0.051710 0.002197 0.397108 -0.023624 14 C -0.011876 -0.006584 0.441319 -0.040917 -0.106000 0.003062 15 H 0.000524 -0.000246 -0.051621 0.002194 0.000586 -0.000016 16 H -0.000246 -0.000046 -0.046136 -0.002142 0.003067 -0.000058 13 14 15 16 1 C -0.003750 -0.036227 -0.003738 0.000513 2 H 0.000266 0.000129 0.000265 -0.000007 3 C -0.011876 -0.016844 0.000320 0.000123 4 H -0.000246 0.000123 -0.000005 0.000000 5 H 0.000524 0.000320 0.000002 -0.000005 6 C 0.000324 0.096413 -0.011837 -0.006579 7 H 0.000002 -0.011876 0.000524 -0.000246 8 H -0.000005 -0.006584 -0.000246 -0.000046 9 C -0.051710 0.441319 -0.051621 -0.046136 10 H 0.002197 -0.040917 0.002194 -0.002142 11 C 0.397108 -0.106000 0.000586 0.003067 12 H -0.023624 0.003062 -0.000016 -0.000058 13 H 0.469791 0.000589 0.001812 -0.000016 14 C 0.000589 5.304079 0.397086 0.389701 15 H 0.001812 0.397086 0.469651 -0.023624 16 H -0.000016 0.389701 -0.023624 0.470990 Mulliken charges: 1 1 C -0.248229 2 H 0.210767 3 C -0.414375 4 H 0.214466 5 H 0.218647 6 C -0.414358 7 H 0.218613 8 H 0.214469 9 C -0.248229 10 H 0.210767 11 C -0.414358 12 H 0.214469 13 H 0.218613 14 C -0.414375 15 H 0.218647 16 H 0.214466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 3 C 0.018738 6 C 0.018724 9 C -0.037462 11 C 0.018724 14 C 0.018738 Electronic spatial extent (au): = 594.6793 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= -36.5231 YY= -41.6511 ZZ= -38.0323 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2124 YY= -2.9156 ZZ= 0.7032 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 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= -87.0297 YYYY= -393.9203 ZZZZ= -336.0126 XXXY= -0.1320 XXXZ= -1.5698 YYYX= 8.0139 YYYZ= -35.5525 ZZZX= 3.7827 ZZZY= -25.5702 XXYY= -75.5833 XXZZ= -71.2732 YYZZ= -126.9982 XXYZ= -4.3350 YYXZ= 1.1584 ZZXY= 2.6095 N-N= 2.277175424580D+02 E-N=-9.937076333848D+02 KE= 2.311157082652D+02 Symmetry AG KE= 1.142071782158D+02 Symmetry AU KE= 1.169085300495D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043639 -0.000053204 -0.000010063 2 1 0.000001583 0.000004106 -0.000011228 3 6 0.002369598 -0.009329065 -0.005939259 4 1 -0.000018939 0.000012839 0.000016928 5 1 0.000001625 -0.000011339 -0.000033143 6 6 0.002217595 -0.009311945 -0.005901865 7 1 0.000022830 0.000022552 -0.000010157 8 1 0.000027269 -0.000009449 0.000007912 9 6 -0.000043639 0.000053204 0.000010063 10 1 -0.000001583 -0.000004106 0.000011228 11 6 -0.002217595 0.009311945 0.005901865 12 1 -0.000027269 0.000009449 -0.000007912 13 1 -0.000022830 -0.000022552 0.000010157 14 6 -0.002369598 0.009329065 0.005939259 15 1 -0.000001625 0.000011339 0.000033143 16 1 0.000018939 -0.000012839 -0.000016928 ------------------------------------------------------------------- Cartesian Forces: Max 0.009329065 RMS 0.003255715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011310290 RMS 0.001705167 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339062 1.213839 0.760195 2 1 0 1.360136 1.506548 0.931925 3 6 0 -0.215046 0.264889 1.597214 4 1 0 0.273915 0.010255 2.519225 5 1 0 -1.274554 0.096383 1.584230 6 6 0 -0.240767 1.552555 -0.446862 7 1 0 -1.301677 1.454868 -0.573946 8 1 0 0.227460 2.280453 -1.083206 9 6 0 -0.339061 -1.213872 -0.760142 10 1 0 -1.360134 -1.506633 -0.931790 11 6 0 0.240424 -1.551591 0.447382 12 1 0 -0.227990 -2.279023 1.084121 13 1 0 1.301332 -1.453923 0.574499 14 6 0 0.215388 -0.265770 -1.597865 15 1 0 1.274898 -0.097286 -1.584849 16 1 0 -0.273385 -0.011692 -2.520129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381356 2.113179 0.000000 4 H 2.132380 2.436861 1.074256 0.000000 5 H 2.128731 3.058702 1.072902 1.810908 0.000000 6 C 1.381274 2.113306 2.415988 3.382494 2.704531 7 H 2.128391 3.058687 2.703841 3.759934 2.550282 8 H 2.132663 2.437753 3.382745 4.258341 3.760508 9 C 2.943647 3.626437 2.785542 3.553657 2.843940 10 H 3.626437 4.466829 3.293232 4.108597 2.984517 11 C 2.784813 3.292529 2.197537 2.594806 2.510658 12 H 3.553387 4.108023 2.595172 2.748131 2.643475 13 H 2.842077 2.982549 2.509913 2.642227 3.171465 14 C 2.786573 3.294146 3.267324 4.126748 3.532253 15 H 2.845008 2.985583 3.532228 4.225750 4.071889 16 H 3.554933 4.109760 4.127035 5.069035 4.226084 6 7 8 9 10 6 C 0.000000 7 H 1.072950 0.000000 8 H 1.074247 1.810855 0.000000 9 C 2.785844 2.843145 3.554663 0.000000 10 H 3.293443 2.983614 4.109185 1.075994 0.000000 11 C 3.266029 3.529870 4.126431 1.381293 2.113273 12 H 4.126144 4.224208 5.068882 2.132648 2.437670 13 H 3.529895 4.068862 4.224542 2.128327 3.058608 14 C 2.199817 2.512069 2.597744 1.381337 2.113212 15 H 2.512814 3.173302 2.646208 2.128796 3.058781 16 H 2.597378 2.644960 2.751277 2.132395 2.436943 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.072950 1.810892 0.000000 14 C 2.415988 3.382724 2.703728 0.000000 15 H 2.704645 3.760592 2.550284 1.072902 0.000000 16 H 3.382516 4.258341 3.759852 1.074256 1.810872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439962 0.002946 -0.304574 2 1 0 1.803594 0.003618 -1.317261 3 6 0 1.071969 -1.205875 0.253528 4 1 0 1.361150 -2.126259 -0.219010 5 1 0 0.897173 -1.273896 1.309908 6 6 0 1.067358 1.210109 0.253855 7 1 0 0.891410 1.276380 1.310203 8 1 0 1.353711 2.132075 -0.217298 9 6 0 -1.439962 -0.003029 0.304574 10 1 0 -1.803594 -0.003798 1.317260 11 6 0 -1.066274 -1.210049 -0.253486 12 1 0 -1.352027 -2.132098 0.217869 13 1 0 -0.890325 -1.276358 -1.309832 14 6 0 -1.073054 1.205930 -0.253896 15 1 0 -0.898258 1.273913 -1.310279 16 1 0 -1.362835 2.126229 0.218440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618709 3.6670106 2.3312706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7569308235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.628548 -0.341960 -0.610100 0.340248 Ang=-102.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.615241482 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038026 0.000207018 -0.000174156 2 1 0.000003016 0.000006125 -0.000019525 3 6 0.002304172 -0.009556829 -0.005930462 4 1 -0.000037595 0.000048762 0.000041217 5 1 -0.000014674 0.000052993 0.000021839 6 6 0.002265085 -0.009218008 -0.005677725 7 1 0.000028660 0.000007911 -0.000014656 8 1 0.000039323 -0.000023196 -0.000000893 9 6 -0.000043778 0.000088764 -0.000295513 10 1 -0.000003221 0.000002561 0.000005899 11 6 -0.002149639 0.009403171 0.006109830 12 1 -0.000008531 -0.000027781 -0.000030181 13 1 -0.000006191 -0.000099811 -0.000024438 14 6 -0.002414221 0.009085751 0.005952317 15 1 -0.000007348 0.000021717 0.000044574 16 1 0.000006919 0.000000852 -0.000008130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556829 RMS 0.003254903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232328 RMS 0.001687558 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339061 1.213872 0.760142 2 1 0 1.360134 1.506633 0.931790 3 6 0 -0.215388 0.265770 1.597865 4 1 0 0.273385 0.011692 2.520129 5 1 0 -1.274898 0.097286 1.584849 6 6 0 -0.240424 1.551591 -0.447382 7 1 0 -1.301332 1.453923 -0.574499 8 1 0 0.227990 2.279023 -1.084121 9 6 0 -0.339062 -1.213839 -0.760195 10 1 0 -1.360136 -1.506548 -0.931925 11 6 0 0.240767 -1.552555 0.446862 12 1 0 -0.227460 -2.280453 1.083206 13 1 0 1.301677 -1.454868 0.573946 14 6 0 0.215046 -0.264889 -1.597214 15 1 0 1.274554 -0.096383 -1.584230 16 1 0 -0.273915 -0.010255 -2.519225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381337 2.113212 0.000000 4 H 2.132395 2.436943 1.074256 0.000000 5 H 2.128796 3.058781 1.072902 1.810872 0.000000 6 C 1.381293 2.113273 2.415988 3.382516 2.704645 7 H 2.128327 3.058608 2.703728 3.759852 2.550284 8 H 2.132648 2.437670 3.382724 4.258341 3.760592 9 C 2.943647 3.626437 2.786573 3.554933 2.845008 10 H 3.626437 4.466829 3.294146 4.109760 2.985583 11 C 2.785844 3.293443 2.199817 2.597378 2.512814 12 H 3.554663 4.109185 2.597744 2.751277 2.646208 13 H 2.843145 2.983614 2.512069 2.644960 3.173302 14 C 2.785542 3.293232 3.267324 4.127035 3.532228 15 H 2.843940 2.984517 3.532253 4.226084 4.071889 16 H 3.553657 4.108597 4.126748 5.069035 4.225750 6 7 8 9 10 6 C 0.000000 7 H 1.072950 0.000000 8 H 1.074247 1.810892 0.000000 9 C 2.784813 2.842077 3.553387 0.000000 10 H 3.292529 2.982549 4.108023 1.075994 0.000000 11 C 3.266029 3.529895 4.126144 1.381274 2.113306 12 H 4.126431 4.224542 5.068882 2.132663 2.437753 13 H 3.529870 4.068862 4.224208 2.128391 3.058687 14 C 2.197537 2.509913 2.595172 1.381356 2.113179 15 H 2.510658 3.171465 2.643475 2.128731 3.058702 16 H 2.594806 2.642227 2.748131 2.132380 2.436861 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.072950 1.810855 0.000000 14 C 2.415988 3.382745 2.703841 0.000000 15 H 2.704531 3.760508 2.550282 1.072902 0.000000 16 H 3.382494 4.258341 3.759934 1.074256 1.810908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439962 0.003029 -0.304574 2 1 0 1.803594 0.003798 -1.317260 3 6 0 1.073054 -1.205930 0.253896 4 1 0 1.362835 -2.126229 -0.218440 5 1 0 0.898258 -1.273913 1.310279 6 6 0 1.066274 1.210049 0.253486 7 1 0 0.890325 1.276358 1.309832 8 1 0 1.352027 2.132098 -0.217869 9 6 0 -1.439962 -0.002946 0.304574 10 1 0 -1.803594 -0.003618 1.317261 11 6 0 -1.067358 -1.210109 -0.253855 12 1 0 -1.353711 -2.132075 0.217298 13 1 0 -0.891410 -1.276380 -1.310203 14 6 0 -1.071969 1.205875 -0.253528 15 1 0 -0.897173 1.273896 -1.309908 16 1 0 -1.361150 2.126259 0.219010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618709 3.6670106 2.3312706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7569308235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.615241482 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043782 -0.000088762 0.000295511 2 1 0.000003216 -0.000002562 -0.000005901 3 6 0.002414225 -0.009085747 -0.005952322 4 1 -0.000006919 -0.000000854 0.000008132 5 1 0.000007347 -0.000021716 -0.000044571 6 6 0.002149642 -0.009403170 -0.006109818 7 1 0.000006189 0.000099809 0.000024434 8 1 0.000008531 0.000027784 0.000030179 9 6 -0.000038029 -0.000207017 0.000174153 10 1 -0.000003012 -0.000006124 0.000019525 11 6 -0.002265087 0.009218010 0.005677721 12 1 -0.000039323 0.000023195 0.000000895 13 1 -0.000028659 -0.000007915 0.000014655 14 6 -0.002304173 0.009556820 0.005930466 15 1 0.000014675 -0.000052989 -0.000021839 16 1 0.000037595 -0.000048762 -0.000041220 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556820 RMS 0.003254902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232323 RMS 0.001687558 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04993 0.00790 0.01524 0.01792 0.02377 Eigenvalues --- 0.02414 0.03565 0.04671 0.06018 0.06103 Eigenvalues --- 0.06210 0.06346 0.06741 0.07181 0.07290 Eigenvalues --- 0.07919 0.07993 0.07997 0.08310 0.08370 Eigenvalues --- 0.08963 0.09374 0.11171 0.13944 0.15171 Eigenvalues --- 0.15473 0.16913 0.22055 0.36483 0.36483 Eigenvalues --- 0.36697 0.36698 0.36699 0.36699 0.36860 Eigenvalues --- 0.36860 0.36866 0.36867 0.44551 0.48155 Eigenvalues --- 0.48861 0.48883 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 -0.62212 0.60963 -0.11284 -0.11279 0.11107 A12 R2 R11 R12 R3 1 0.11104 -0.09014 -0.09012 0.08972 0.08970 RFO step: Lambda0=4.010748527D-07 Lambda=-6.93309157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03286608 RMS(Int)= 0.00120290 Iteration 2 RMS(Cart)= 0.00159962 RMS(Int)= 0.00018692 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R2 2.61037 -0.00002 0.00000 0.00199 0.00199 2.61236 R3 2.61025 0.00001 0.00000 0.00330 0.00330 2.61355 R4 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R5 2.02749 0.00000 0.00000 0.00014 0.00014 2.02763 R6 4.15740 -0.01131 0.00000 -0.21009 -0.21008 3.94732 R7 2.02758 -0.00002 0.00000 0.00015 0.00015 2.02773 R8 2.03003 0.00000 0.00000 0.00058 0.00058 2.03061 R9 4.15740 -0.01131 0.00000 -0.20440 -0.20441 3.95299 R10 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R11 2.61025 0.00001 0.00000 0.00203 0.00203 2.61228 R12 2.61037 -0.00002 0.00000 0.00327 0.00327 2.61363 R13 2.03003 0.00000 0.00000 0.00057 0.00057 2.03060 R14 2.02758 -0.00002 0.00000 0.00010 0.00010 2.02768 R15 2.02749 0.00000 0.00000 0.00019 0.00019 2.02768 R16 2.03005 0.00000 0.00000 0.00059 0.00059 2.03063 A1 2.06107 0.00001 0.00000 0.00282 0.00275 2.06382 A2 2.06131 0.00000 0.00000 0.00292 0.00285 2.06416 A3 2.12891 0.00000 0.00000 -0.01488 -0.01544 2.11347 A4 2.09479 0.00001 0.00000 -0.00744 -0.00769 2.08710 A5 2.09064 -0.00001 0.00000 -0.00577 -0.00633 2.08430 A6 1.73881 0.00002 0.00000 0.01964 0.01986 1.75867 A7 2.00712 0.00000 0.00000 -0.00625 -0.00653 2.00059 A8 1.73056 -0.00001 0.00000 0.00786 0.00780 1.73836 A9 1.63942 -0.00001 0.00000 0.01569 0.01570 1.65513 A10 2.09000 0.00002 0.00000 -0.00603 -0.00660 2.08340 A11 2.09534 -0.00002 0.00000 -0.00744 -0.00768 2.08766 A12 1.73952 -0.00004 0.00000 0.01830 0.01851 1.75803 A13 2.00704 0.00000 0.00000 -0.00649 -0.00680 2.00023 A14 1.63860 0.00001 0.00000 0.01734 0.01736 1.65596 A15 1.73097 0.00002 0.00000 0.00869 0.00863 1.73960 A16 2.06131 0.00000 0.00000 0.00275 0.00269 2.06400 A17 2.06107 0.00001 0.00000 0.00298 0.00291 2.06398 A18 2.12891 0.00000 0.00000 -0.01488 -0.01544 2.11347 A19 1.73952 -0.00004 0.00000 0.01924 0.01947 1.75899 A20 1.73097 0.00002 0.00000 0.00776 0.00771 1.73868 A21 1.63860 0.00001 0.00000 0.01600 0.01600 1.65461 A22 2.09534 -0.00002 0.00000 -0.00770 -0.00794 2.08740 A23 2.09000 0.00002 0.00000 -0.00543 -0.00600 2.08400 A24 2.00704 0.00000 0.00000 -0.00624 -0.00652 2.00051 A25 1.73881 0.00002 0.00000 0.01870 0.01890 1.75771 A26 1.63942 -0.00001 0.00000 0.01703 0.01705 1.65648 A27 1.73056 -0.00001 0.00000 0.00878 0.00873 1.73928 A28 2.09064 -0.00001 0.00000 -0.00636 -0.00693 2.08371 A29 2.09479 0.00001 0.00000 -0.00718 -0.00743 2.08736 A30 2.00712 0.00000 0.00000 -0.00649 -0.00681 2.00031 D1 0.25052 0.00002 0.00000 0.02690 0.02682 0.27734 D2 2.92560 0.00002 0.00000 -0.02184 -0.02178 2.90382 D3 -1.60863 0.00002 0.00000 0.00718 0.00719 -1.60144 D4 3.11823 0.00003 0.00000 -0.01096 -0.01095 3.10729 D5 -0.48987 0.00003 0.00000 -0.05970 -0.05955 -0.54942 D6 1.25908 0.00003 0.00000 -0.03068 -0.03057 1.22851 D7 -2.92673 0.00001 0.00000 0.02416 0.02410 -2.90263 D8 -0.25209 0.00003 0.00000 -0.02576 -0.02568 -0.27777 D9 1.60822 0.00001 0.00000 -0.00590 -0.00591 1.60231 D10 0.48878 0.00000 0.00000 0.06204 0.06188 0.55067 D11 -3.11977 0.00001 0.00000 0.01212 0.01211 -3.10766 D12 -1.25946 0.00000 0.00000 0.03198 0.03188 -1.22758 D13 -0.95968 -0.00001 0.00000 -0.00437 -0.00424 -0.96393 D14 -3.10346 0.00002 0.00000 -0.00441 -0.00438 -3.10784 D15 1.15336 0.00001 0.00000 -0.00264 -0.00250 1.15086 D16 -3.10254 -0.00002 0.00000 -0.00480 -0.00477 -3.10731 D17 1.03687 0.00001 0.00000 -0.00485 -0.00491 1.03196 D18 -0.98949 0.00000 0.00000 -0.00307 -0.00303 -0.99252 D19 1.15409 -0.00002 0.00000 -0.00297 -0.00284 1.15125 D20 -0.98969 0.00001 0.00000 -0.00302 -0.00297 -0.99266 D21 -3.01605 0.00000 0.00000 -0.00124 -0.00109 -3.01715 D22 0.95968 0.00001 0.00000 0.00256 0.00243 0.96211 D23 -1.15409 0.00002 0.00000 0.00161 0.00148 -1.15261 D24 3.10254 0.00002 0.00000 0.00328 0.00323 3.10577 D25 -1.15336 -0.00001 0.00000 0.00127 0.00114 -1.15222 D26 3.01605 0.00000 0.00000 0.00033 0.00020 3.01625 D27 0.98949 0.00000 0.00000 0.00199 0.00195 0.99144 D28 3.10346 -0.00002 0.00000 0.00289 0.00284 3.10630 D29 0.98969 -0.00001 0.00000 0.00194 0.00189 0.99158 D30 -1.03687 -0.00001 0.00000 0.00360 0.00364 -1.03323 D31 -1.60822 -0.00001 0.00000 0.00697 0.00698 -1.60124 D32 0.25209 -0.00003 0.00000 0.02624 0.02616 0.27825 D33 2.92673 -0.00001 0.00000 -0.02225 -0.02219 2.90453 D34 1.25946 0.00000 0.00000 -0.03089 -0.03078 1.22868 D35 3.11977 -0.00001 0.00000 -0.01162 -0.01160 3.10817 D36 -0.48878 0.00000 0.00000 -0.06010 -0.05995 -0.54873 D37 1.60863 -0.00002 0.00000 -0.00611 -0.00612 1.60251 D38 -2.92560 -0.00002 0.00000 0.02376 0.02369 -2.90191 D39 -0.25052 -0.00002 0.00000 -0.02641 -0.02633 -0.27685 D40 -1.25908 -0.00003 0.00000 0.03177 0.03168 -1.22741 D41 0.48987 -0.00003 0.00000 0.06164 0.06148 0.55135 D42 -3.11823 -0.00003 0.00000 0.01147 0.01146 -3.10678 Item Value Threshold Converged? Maximum Force 0.011310 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.091383 0.001800 NO RMS Displacement 0.034343 0.001200 NO Predicted change in Energy=-3.485378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343321 1.191154 0.746224 2 1 0 1.362772 1.487937 0.921026 3 6 0 -0.205471 0.221802 1.564892 4 1 0 0.278321 -0.025696 2.491911 5 1 0 -1.267111 0.066341 1.559183 6 6 0 -0.230772 1.505865 -0.472033 7 1 0 -1.294061 1.422716 -0.589892 8 1 0 0.233237 2.241051 -1.103589 9 6 0 -0.343310 -1.191632 -0.745465 10 1 0 -1.362749 -1.488999 -0.919346 11 6 0 0.230981 -1.504271 0.472467 12 1 0 -0.232589 -2.239009 1.104854 13 1 0 1.294016 -1.419188 0.590989 14 6 0 0.205252 -0.222884 -1.566137 15 1 0 1.267134 -0.068852 -1.561891 16 1 0 -0.278971 0.023666 -2.493193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076066 0.000000 3 C 1.382400 2.115903 0.000000 4 H 2.128937 2.436144 1.074558 0.000000 5 H 2.125934 3.056872 1.072977 1.807432 0.000000 6 C 1.383031 2.116676 2.408011 3.374880 2.696676 7 H 2.125993 3.057105 2.696352 3.750706 2.541457 8 H 2.129838 2.437642 3.374999 4.250623 3.751101 9 C 2.893832 3.587200 2.711927 3.496632 2.783399 10 H 3.587202 4.435943 3.230723 4.058453 2.927684 11 C 2.711619 3.230397 2.088830 2.503313 2.427355 12 H 3.496613 4.058214 2.503590 2.661524 2.567350 13 H 2.782409 2.926607 2.426890 2.566507 3.115054 14 C 2.713960 3.233070 3.189009 4.063493 3.466862 15 H 2.787192 2.932169 3.468402 4.172879 4.022657 16 H 3.499156 4.061564 4.063584 5.016400 4.171330 6 7 8 9 10 6 C 0.000000 7 H 1.073027 0.000000 8 H 1.074555 1.807262 0.000000 9 C 2.713654 2.786207 3.499139 0.000000 10 H 3.232750 2.931100 4.061329 1.076066 0.000000 11 C 3.188450 3.467220 4.063422 1.382357 2.115975 12 H 4.063330 4.172184 5.016488 2.129070 2.436630 13 H 3.465679 4.021075 4.170636 2.125730 3.056859 14 C 2.091831 2.430843 2.507133 1.383074 2.116605 15 H 2.431305 3.119179 2.571894 2.126197 3.057118 16 H 2.506856 2.571051 2.666487 2.129705 2.437156 11 12 13 14 15 11 C 0.000000 12 H 1.074547 0.000000 13 H 1.073000 1.807397 0.000000 14 C 2.408012 3.375005 2.696246 0.000000 15 H 2.696786 3.751037 2.541461 1.073004 0.000000 16 H 3.374875 4.250623 3.750773 1.074566 1.807297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417754 0.001709 -0.289025 2 1 0 1.800993 0.001688 -1.294532 3 6 0 1.014188 -1.202288 0.257378 4 1 0 1.318109 -2.123248 -0.205373 5 1 0 0.838934 -1.269290 1.313823 6 6 0 1.011817 1.205722 0.257183 7 1 0 0.837786 1.272167 1.313917 8 1 0 1.314051 2.127373 -0.205290 9 6 0 -1.417754 -0.002620 0.289024 10 1 0 -1.800994 -0.003690 1.294531 11 6 0 -1.010231 -1.205254 -0.257336 12 1 0 -1.311626 -2.127372 0.204735 13 1 0 -0.834221 -1.271223 -1.313744 14 6 0 -1.015775 1.202751 -0.257225 15 1 0 -0.842499 1.270224 -1.313994 16 1 0 -1.320533 2.123241 0.205930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955272 3.9013323 2.4277228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5952911834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000017 0.006480 0.000300 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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. SCF Done: E(RHF) = -231.618533897 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000850670 0.002821649 0.000971141 2 1 -0.000096174 -0.000089567 -0.000099314 3 6 0.000709772 -0.006563308 -0.001855337 4 1 -0.000267605 0.000216693 0.000665265 5 1 -0.000441008 0.000752853 0.000804653 6 6 0.000941570 -0.004607809 -0.004420222 7 1 -0.000393640 0.000883625 0.000223272 8 1 -0.000178387 0.000605928 -0.000092193 9 6 -0.000865532 -0.002080109 -0.002148730 10 1 0.000095636 0.000118288 0.000053926 11 6 -0.000586130 0.004483134 0.005140526 12 1 0.000246311 -0.000672937 0.000091152 13 1 0.000438760 -0.001081027 -0.000339646 14 6 -0.001051105 0.005963464 0.002285977 15 1 0.000396325 -0.000563259 -0.000676333 16 1 0.000200537 -0.000187619 -0.000604138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563308 RMS 0.002059270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708065 RMS 0.000825655 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04976 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03561 0.04607 0.06028 0.06150 Eigenvalues --- 0.06265 0.06326 0.06900 0.07165 0.07304 Eigenvalues --- 0.07842 0.08000 0.08009 0.08431 0.08452 Eigenvalues --- 0.09093 0.09408 0.11327 0.14188 0.14968 Eigenvalues --- 0.15309 0.16924 0.22067 0.36483 0.36483 Eigenvalues --- 0.36697 0.36698 0.36699 0.36702 0.36860 Eigenvalues --- 0.36861 0.36867 0.36867 0.44417 0.48008 Eigenvalues --- 0.48862 0.49005 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 -0.62165 0.61158 -0.11262 -0.11254 0.11052 A12 R2 R11 R12 R3 1 0.11045 -0.09038 -0.09035 0.08972 0.08969 RFO step: Lambda0=8.584117618D-09 Lambda=-1.60900741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987155 RMS(Int)= 0.00036866 Iteration 2 RMS(Cart)= 0.00026736 RMS(Int)= 0.00026360 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R2 2.61236 0.00293 0.00000 0.01184 0.01184 2.62420 R3 2.61355 0.00217 0.00000 0.01080 0.01080 2.62435 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02763 0.00032 0.00000 0.00166 0.00166 2.02930 R6 3.94732 -0.00346 0.00000 -0.14480 -0.14480 3.80251 R7 2.02773 0.00030 0.00000 0.00162 0.00162 2.02935 R8 2.03061 0.00039 0.00000 0.00234 0.00234 2.03296 R9 3.95299 -0.00371 0.00000 -0.14717 -0.14717 3.80582 R10 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R11 2.61228 0.00295 0.00000 0.01191 0.01190 2.62418 R12 2.61363 0.00215 0.00000 0.01073 0.01074 2.62437 R13 2.03060 0.00041 0.00000 0.00240 0.00240 2.03300 R14 2.02768 0.00031 0.00000 0.00162 0.00162 2.02930 R15 2.02768 0.00031 0.00000 0.00166 0.00166 2.02935 R16 2.03063 0.00039 0.00000 0.00232 0.00232 2.03296 A1 2.06382 -0.00008 0.00000 -0.00118 -0.00127 2.06255 A2 2.06416 -0.00014 0.00000 -0.00189 -0.00197 2.06219 A3 2.11347 0.00016 0.00000 -0.00845 -0.00911 2.10435 A4 2.08710 0.00010 0.00000 -0.00626 -0.00667 2.08043 A5 2.08430 -0.00027 0.00000 -0.00936 -0.01018 2.07413 A6 1.75867 -0.00004 0.00000 0.01942 0.01953 1.77820 A7 2.00059 -0.00027 0.00000 -0.01289 -0.01347 1.98713 A8 1.73836 0.00026 0.00000 0.01302 0.01299 1.75135 A9 1.65513 0.00068 0.00000 0.02503 0.02510 1.68023 A10 2.08340 -0.00017 0.00000 -0.00848 -0.00928 2.07413 A11 2.08766 0.00002 0.00000 -0.00704 -0.00744 2.08022 A12 1.75803 0.00009 0.00000 0.01950 0.01962 1.77766 A13 2.00023 -0.00022 0.00000 -0.01229 -0.01283 1.98740 A14 1.65596 0.00046 0.00000 0.02424 0.02429 1.68025 A15 1.73960 0.00021 0.00000 0.01221 0.01219 1.75179 A16 2.06400 -0.00009 0.00000 -0.00133 -0.00142 2.06258 A17 2.06398 -0.00013 0.00000 -0.00175 -0.00183 2.06215 A18 2.11347 0.00016 0.00000 -0.00845 -0.00911 2.10435 A19 1.75899 -0.00007 0.00000 0.01908 0.01920 1.77819 A20 1.73868 0.00026 0.00000 0.01278 0.01276 1.75143 A21 1.65461 0.00069 0.00000 0.02548 0.02554 1.68015 A22 2.08740 0.00009 0.00000 -0.00653 -0.00693 2.08047 A23 2.08400 -0.00026 0.00000 -0.00907 -0.00990 2.07411 A24 2.00051 -0.00027 0.00000 -0.01283 -0.01341 1.98711 A25 1.75771 0.00012 0.00000 0.01983 0.01996 1.77767 A26 1.65648 0.00045 0.00000 0.02379 0.02385 1.68033 A27 1.73928 0.00020 0.00000 0.01244 0.01242 1.75170 A28 2.08371 -0.00019 0.00000 -0.00877 -0.00956 2.07415 A29 2.08736 0.00003 0.00000 -0.00678 -0.00718 2.08018 A30 2.00031 -0.00022 0.00000 -0.01235 -0.01289 1.98742 D1 0.27734 0.00048 0.00000 0.03371 0.03357 0.31091 D2 2.90382 -0.00053 0.00000 -0.03124 -0.03106 2.87276 D3 -1.60144 0.00016 0.00000 0.00758 0.00755 -1.59389 D4 3.10729 0.00024 0.00000 -0.00841 -0.00848 3.09881 D5 -0.54942 -0.00077 0.00000 -0.07336 -0.07311 -0.62253 D6 1.22851 -0.00008 0.00000 -0.03454 -0.03450 1.19401 D7 -2.90263 0.00046 0.00000 0.03038 0.03023 -2.87240 D8 -0.27777 -0.00041 0.00000 -0.03271 -0.03256 -0.31033 D9 1.60231 -0.00009 0.00000 -0.00779 -0.00775 1.59456 D10 0.55067 0.00070 0.00000 0.07238 0.07215 0.62281 D11 -3.10766 -0.00017 0.00000 0.00930 0.00936 -3.09830 D12 -1.22758 0.00015 0.00000 0.03422 0.03417 -1.19341 D13 -0.96393 0.00024 0.00000 0.00553 0.00563 -0.95830 D14 -3.10784 0.00007 0.00000 0.00201 0.00206 -3.10578 D15 1.15086 0.00015 0.00000 0.00713 0.00726 1.15812 D16 -3.10731 0.00006 0.00000 0.00156 0.00160 -3.10571 D17 1.03196 -0.00011 0.00000 -0.00195 -0.00197 1.02999 D18 -0.99252 -0.00004 0.00000 0.00316 0.00323 -0.98929 D19 1.15125 0.00013 0.00000 0.00679 0.00692 1.15817 D20 -0.99266 -0.00003 0.00000 0.00328 0.00335 -0.98931 D21 -3.01715 0.00004 0.00000 0.00839 0.00855 -3.00859 D22 0.96211 -0.00015 0.00000 -0.00448 -0.00457 0.95754 D23 -1.15261 -0.00010 0.00000 -0.00611 -0.00624 -1.15885 D24 3.10577 -0.00001 0.00000 -0.00111 -0.00114 3.10463 D25 -1.15222 -0.00011 0.00000 -0.00645 -0.00658 -1.15880 D26 3.01625 -0.00006 0.00000 -0.00808 -0.00825 3.00800 D27 0.99144 0.00002 0.00000 -0.00308 -0.00315 0.98829 D28 3.10630 -0.00003 0.00000 -0.00157 -0.00160 3.10470 D29 0.99158 0.00002 0.00000 -0.00320 -0.00327 0.98831 D30 -1.03323 0.00010 0.00000 0.00180 0.00183 -1.03140 D31 -1.60124 0.00014 0.00000 0.00738 0.00735 -1.59389 D32 0.27825 0.00046 0.00000 0.03291 0.03277 0.31102 D33 2.90453 -0.00055 0.00000 -0.03184 -0.03167 2.87286 D34 1.22868 -0.00010 0.00000 -0.03472 -0.03467 1.19401 D35 3.10817 0.00021 0.00000 -0.00918 -0.00925 3.09892 D36 -0.54873 -0.00079 0.00000 -0.07394 -0.07369 -0.62243 D37 1.60251 -0.00010 0.00000 -0.00799 -0.00795 1.59456 D38 -2.90191 0.00044 0.00000 0.02978 0.02962 -2.87229 D39 -0.27685 -0.00043 0.00000 -0.03350 -0.03336 -0.31021 D40 -1.22741 0.00013 0.00000 0.03404 0.03399 -1.19342 D41 0.55135 0.00068 0.00000 0.07180 0.07157 0.62292 D42 -3.10678 -0.00020 0.00000 0.00852 0.00858 -3.09819 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.063183 0.001800 NO RMS Displacement 0.019843 0.001200 NO Predicted change in Energy=-8.682479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341684 1.182102 0.740113 2 1 0 1.359828 1.481724 0.915869 3 6 0 -0.198008 0.188751 1.546573 4 1 0 0.281023 -0.046944 2.480574 5 1 0 -1.263181 0.052965 1.558400 6 6 0 -0.223724 1.474671 -0.494120 7 1 0 -1.290460 1.414895 -0.602442 8 1 0 0.236113 2.220520 -1.118293 9 6 0 -0.341680 -1.182270 -0.739848 10 1 0 -1.359825 -1.481858 -0.915662 11 6 0 0.223804 -1.473825 0.494490 12 1 0 -0.235436 -2.219600 1.119229 13 1 0 1.290490 -1.413549 0.602755 14 6 0 0.197926 -0.189449 -1.547173 15 1 0 1.263141 -0.053828 -1.559479 16 1 0 -0.281694 0.045694 -2.480986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388666 2.120477 0.000000 4 H 2.131535 2.439047 1.075817 0.000000 5 H 2.126061 3.055221 1.073858 1.801375 0.000000 6 C 1.388746 2.120321 2.412194 3.379185 2.704544 7 H 2.126156 3.055121 2.704653 3.756531 2.554376 8 H 2.131461 2.438518 3.379061 4.253852 3.756442 9 C 2.871850 3.568388 2.669842 3.471000 2.767113 10 H 3.568390 4.419710 3.194268 4.035564 2.913075 11 C 2.669865 3.194274 2.012204 2.446180 2.382041 12 H 3.471077 4.035595 2.446257 2.615420 2.532525 13 H 2.767039 2.912981 2.381971 2.532359 3.095991 14 C 2.670861 3.195218 3.141825 4.031125 3.440666 15 H 2.768525 2.914553 3.441128 4.157720 4.014334 16 H 3.472103 4.036756 4.030967 4.994228 4.156923 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075794 1.801543 0.000000 9 C 2.670885 2.768452 3.472181 0.000000 10 H 3.195228 2.914463 4.036790 1.075770 0.000000 11 C 3.141856 3.441070 4.031055 1.388656 2.120489 12 H 4.031212 4.157737 4.994350 2.131551 2.439118 13 H 3.440609 4.014212 4.156943 2.126041 3.055229 14 C 2.013953 2.383638 2.448132 1.388755 2.120309 15 H 2.383708 3.097409 2.534185 2.126176 3.055113 16 H 2.448054 2.534017 2.618191 2.131444 2.438445 11 12 13 14 15 11 C 0.000000 12 H 1.075816 0.000000 13 H 1.073859 1.801365 0.000000 14 C 2.412194 3.379204 2.704498 0.000000 15 H 2.704700 3.756565 2.554378 1.073884 0.000000 16 H 3.379042 4.253851 3.756409 1.075794 1.801553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409204 -0.000419 -0.275724 2 1 0 1.803907 -0.000486 -1.276470 3 6 0 0.972496 -1.206206 0.256963 4 1 0 1.292235 -2.127311 -0.197694 5 1 0 0.813857 -1.277127 1.316668 6 6 0 0.973890 1.205988 0.256910 7 1 0 0.815584 1.277248 1.316671 8 1 0 1.294444 2.126540 -0.198240 9 6 0 -1.409205 0.000114 0.275724 10 1 0 -1.803910 0.000248 1.276469 11 6 0 -0.972975 -1.205842 -0.256948 12 1 0 -1.293135 -2.126841 0.197628 13 1 0 -0.814278 -1.276787 -1.316644 14 6 0 -0.973410 1.206352 -0.256925 15 1 0 -0.815162 1.277590 -1.316694 16 1 0 -1.293543 2.127009 0.198309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925843 4.0584819 2.4803204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0634469036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000023 0.004310 0.000876 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619284378 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826459 0.001470666 0.000563791 2 1 0.000137947 -0.000048589 -0.000003596 3 6 -0.000620363 -0.000484006 -0.000068892 4 1 0.000018327 0.000531703 0.000198144 5 1 -0.000359518 0.000320575 0.000416812 6 6 -0.000521066 -0.000222322 0.000016014 7 1 -0.000317451 0.000438717 0.000056798 8 1 0.000022695 0.000372963 0.000337707 9 6 -0.000832891 -0.001144924 -0.001081196 10 1 -0.000137413 0.000020438 0.000048570 11 6 0.000634156 0.000281778 0.000397528 12 1 -0.000025948 -0.000403746 -0.000392084 13 1 0.000363409 -0.000514766 -0.000117699 14 6 0.000513812 0.000084067 0.000195845 15 1 0.000313417 -0.000233231 -0.000373659 16 1 -0.000015573 -0.000469322 -0.000194082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470666 RMS 0.000475030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466425 RMS 0.000328812 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04945 0.00832 0.01442 0.01969 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06402 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08552 Eigenvalues --- 0.09243 0.09592 0.11507 0.14509 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36699 0.36702 0.36860 Eigenvalues --- 0.36861 0.36867 0.36870 0.44354 0.47934 Eigenvalues --- 0.48862 0.48997 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 0.62026 -0.61566 0.11243 0.11231 -0.10942 A12 R2 R11 R12 R3 1 -0.10932 0.09064 0.09059 -0.08971 -0.08966 RFO step: Lambda0=2.467588260D-07 Lambda=-8.29157484D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494005 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R3 2.62435 0.00037 0.00000 0.00056 0.00056 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80251 0.00147 0.00000 0.01767 0.01767 3.82018 R7 2.02935 0.00029 0.00000 0.00071 0.00071 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80582 0.00146 0.00000 0.01402 0.01402 3.81984 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62418 0.00067 0.00000 0.00071 0.00071 2.62489 R12 2.62437 0.00036 0.00000 0.00055 0.00055 2.62491 R13 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R14 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R15 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R16 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 A1 2.06255 0.00014 0.00000 0.00033 0.00032 2.06288 A2 2.06219 0.00019 0.00000 0.00063 0.00063 2.06281 A3 2.10435 -0.00037 0.00000 -0.00162 -0.00163 2.10273 A4 2.08043 -0.00037 0.00000 -0.00342 -0.00342 2.07701 A5 2.07413 0.00006 0.00000 0.00073 0.00072 2.07485 A6 1.77820 0.00008 0.00000 0.00020 0.00020 1.77840 A7 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75135 0.00031 0.00000 0.00320 0.00320 1.75455 A9 1.68023 0.00027 0.00000 0.00300 0.00300 1.68323 A10 2.07413 0.00009 0.00000 0.00084 0.00084 2.07496 A11 2.08022 -0.00037 0.00000 -0.00328 -0.00328 2.07694 A12 1.77766 0.00013 0.00000 0.00085 0.00085 1.77850 A13 1.98740 -0.00004 0.00000 -0.00089 -0.00090 1.98651 A14 1.68025 0.00018 0.00000 0.00276 0.00276 1.68301 A15 1.75179 0.00027 0.00000 0.00257 0.00257 1.75436 A16 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A17 2.06215 0.00019 0.00000 0.00065 0.00065 2.06281 A18 2.10435 -0.00037 0.00000 -0.00162 -0.00163 2.10273 A19 1.77819 0.00008 0.00000 0.00022 0.00022 1.77840 A20 1.75143 0.00030 0.00000 0.00313 0.00313 1.75457 A21 1.68015 0.00027 0.00000 0.00305 0.00305 1.68320 A22 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A23 2.07411 0.00006 0.00000 0.00075 0.00074 2.07485 A24 1.98711 -0.00004 0.00000 -0.00070 -0.00072 1.98639 A25 1.77767 0.00013 0.00000 0.00083 0.00083 1.77850 A26 1.68033 0.00017 0.00000 0.00271 0.00271 1.68304 A27 1.75170 0.00027 0.00000 0.00264 0.00264 1.75434 A28 2.07415 0.00009 0.00000 0.00082 0.00081 2.07496 A29 2.08018 -0.00037 0.00000 -0.00324 -0.00324 2.07694 A30 1.98742 -0.00004 0.00000 -0.00091 -0.00091 1.98651 D1 0.31091 0.00035 0.00000 0.00402 0.00401 0.31492 D2 2.87276 -0.00032 0.00000 -0.00256 -0.00256 2.87020 D3 -1.59389 0.00008 0.00000 0.00141 0.00141 -1.59248 D4 3.09881 0.00025 0.00000 0.00204 0.00204 3.10085 D5 -0.62253 -0.00042 0.00000 -0.00453 -0.00453 -0.62706 D6 1.19401 -0.00002 0.00000 -0.00056 -0.00056 1.19345 D7 -2.87240 0.00027 0.00000 0.00209 0.00209 -2.87031 D8 -0.31033 -0.00032 0.00000 -0.00437 -0.00437 -0.31469 D9 1.59456 -0.00005 0.00000 -0.00204 -0.00204 1.59252 D10 0.62281 0.00038 0.00000 0.00412 0.00412 0.62693 D11 -3.09830 -0.00021 0.00000 -0.00234 -0.00233 -3.10064 D12 -1.19341 0.00005 0.00000 -0.00001 -0.00001 -1.19342 D13 -0.95830 -0.00031 0.00000 -0.00106 -0.00106 -0.95936 D14 -3.10578 -0.00005 0.00000 0.00145 0.00145 -3.10433 D15 1.15812 -0.00015 0.00000 0.00074 0.00074 1.15886 D16 -3.10571 -0.00005 0.00000 0.00139 0.00139 -3.10432 D17 1.02999 0.00021 0.00000 0.00389 0.00390 1.03389 D18 -0.98929 0.00011 0.00000 0.00319 0.00319 -0.98610 D19 1.15817 -0.00015 0.00000 0.00070 0.00070 1.15887 D20 -0.98931 0.00012 0.00000 0.00320 0.00320 -0.98611 D21 -3.00859 0.00002 0.00000 0.00250 0.00249 -3.00610 D22 0.95754 0.00033 0.00000 0.00167 0.00167 0.95921 D23 -1.15885 0.00014 0.00000 -0.00026 -0.00025 -1.15910 D24 3.10463 0.00008 0.00000 -0.00056 -0.00056 3.10406 D25 -1.15880 0.00014 0.00000 -0.00030 -0.00030 -1.15910 D26 3.00800 -0.00004 0.00000 -0.00222 -0.00222 3.00578 D27 0.98829 -0.00011 0.00000 -0.00253 -0.00253 0.98576 D28 3.10470 0.00008 0.00000 -0.00063 -0.00063 3.10407 D29 0.98831 -0.00011 0.00000 -0.00255 -0.00255 0.98576 D30 -1.03140 -0.00017 0.00000 -0.00286 -0.00286 -1.03426 D31 -1.59389 0.00008 0.00000 0.00141 0.00142 -1.59248 D32 0.31102 0.00035 0.00000 0.00393 0.00393 0.31495 D33 2.87286 -0.00032 0.00000 -0.00263 -0.00263 2.87023 D34 1.19401 -0.00002 0.00000 -0.00055 -0.00055 1.19345 D35 3.09892 0.00025 0.00000 0.00196 0.00196 3.10088 D36 -0.62243 -0.00042 0.00000 -0.00460 -0.00460 -0.62703 D37 1.59456 -0.00005 0.00000 -0.00203 -0.00203 1.59253 D38 -2.87229 0.00027 0.00000 0.00201 0.00201 -2.87028 D39 -0.31021 -0.00032 0.00000 -0.00445 -0.00445 -0.31466 D40 -1.19342 0.00006 0.00000 0.00001 0.00000 -1.19342 D41 0.62292 0.00038 0.00000 0.00405 0.00405 0.62696 D42 -3.09819 -0.00021 0.00000 -0.00241 -0.00241 -3.10060 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.014879 0.001800 NO RMS Displacement 0.004940 0.001200 NO Predicted change in Energy=-4.135868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341147 1.186516 0.742754 2 1 0 1.359762 1.485403 0.918046 3 6 0 -0.199149 0.192682 1.548847 4 1 0 0.280559 -0.039070 2.483538 5 1 0 -1.264942 0.058729 1.563395 6 6 0 -0.224871 1.477474 -0.491915 7 1 0 -1.292174 1.420481 -0.599895 8 1 0 0.235385 2.225328 -1.113476 9 6 0 -0.341146 -1.186543 -0.742711 10 1 0 -1.359761 -1.485424 -0.918017 11 6 0 0.224964 -1.477545 0.491892 12 1 0 -0.235040 -2.225609 1.113399 13 1 0 1.292303 -1.420566 0.599661 14 6 0 0.199057 -0.192632 -1.548791 15 1 0 1.264810 -0.058481 -1.563417 16 1 0 -0.280903 0.039259 -2.483311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389033 2.121142 0.000000 4 H 2.129804 2.437102 1.075861 0.000000 5 H 2.127176 3.056297 1.074276 1.801333 0.000000 6 C 1.389042 2.121111 2.411651 3.377675 2.705343 7 H 2.127248 3.056325 2.705417 3.756506 2.556351 8 H 2.129766 2.436964 3.377637 4.250653 3.756431 9 C 2.881586 3.576381 2.678369 3.480215 2.778889 10 H 3.576382 4.426369 3.201324 4.043905 2.924176 11 C 2.678367 3.201317 2.021554 2.457428 2.393340 12 H 3.480225 4.043905 2.457445 2.631364 2.545859 13 H 2.778857 2.924137 2.393314 2.545810 3.107507 14 C 2.678323 3.201300 3.146807 4.036075 3.448503 15 H 2.778775 2.924081 3.448543 4.164970 4.023722 16 H 3.480034 4.043803 4.035904 4.999097 4.164678 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075853 1.801383 0.000000 9 C 2.678321 2.778745 3.480046 0.000000 10 H 3.201296 2.924047 4.043807 1.075936 0.000000 11 C 3.146802 3.448516 4.035912 1.389032 2.121146 12 H 4.036082 4.164959 4.999111 2.129803 2.437114 13 H 3.448476 4.023680 4.164667 2.127178 3.056304 14 C 2.021374 2.392970 2.457101 1.389044 2.121108 15 H 2.392995 3.107068 2.545181 2.127246 3.056318 16 H 2.457084 2.545133 2.630950 2.129767 2.436952 11 12 13 14 15 11 C 0.000000 12 H 1.075860 0.000000 13 H 1.074278 1.801332 0.000000 14 C 2.411651 3.377675 2.705338 0.000000 15 H 2.705424 3.756506 2.556353 1.074263 0.000000 16 H 3.377637 4.250653 3.756432 1.075855 1.801385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413855 0.000019 -0.277304 2 1 0 1.806043 0.000032 -1.279216 3 6 0 0.977671 -1.205802 0.256691 4 1 0 1.300588 -2.125329 -0.199019 5 1 0 0.823783 -1.278073 1.317429 6 6 0 0.977542 1.205849 0.256592 7 1 0 0.823496 1.278279 1.317284 8 1 0 1.300236 2.125324 -0.199362 9 6 0 -1.413855 -0.000050 0.277304 10 1 0 -1.806045 -0.000047 1.279214 11 6 0 -0.977610 -1.205849 -0.256688 12 1 0 -1.300499 -2.125393 0.199006 13 1 0 -0.823686 -1.278108 -1.317423 14 6 0 -0.977603 1.205802 -0.256595 15 1 0 -0.823591 1.278244 -1.317289 16 1 0 -1.300323 2.125260 0.199377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930353 4.0289143 2.4702901 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7346202352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000631 -0.000110 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619320418 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252956 -0.000276197 -0.000175472 2 1 -0.000047977 -0.000032775 -0.000016188 3 6 -0.000140949 -0.000163912 0.000173622 4 1 0.000019043 -0.000003474 0.000111202 5 1 0.000027504 -0.000057372 -0.000061136 6 6 -0.000134635 0.000058595 -0.000232955 7 1 0.000019228 -0.000055416 -0.000008987 8 1 0.000002709 0.000116202 -0.000050187 9 6 -0.000252973 0.000276380 0.000175287 10 1 0.000048014 0.000028614 0.000022921 11 6 0.000147649 -0.000083309 0.000220501 12 1 -0.000018023 -0.000098435 0.000052692 13 1 -0.000028691 0.000077883 0.000024287 14 6 0.000128002 0.000185635 -0.000156457 15 1 -0.000018013 0.000033972 0.000047315 16 1 -0.000003846 -0.000006393 -0.000126443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276380 RMS 0.000123740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259562 RMS 0.000087834 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04948 0.00823 0.01454 0.01952 0.02399 Eigenvalues --- 0.02402 0.03558 0.04526 0.06034 0.06154 Eigenvalues --- 0.06171 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10470 0.11522 0.14744 0.15105 Eigenvalues --- 0.15451 0.16974 0.22075 0.36483 0.36494 Eigenvalues --- 0.36697 0.36698 0.36699 0.36707 0.36860 Eigenvalues --- 0.36862 0.36866 0.36892 0.44386 0.47941 Eigenvalues --- 0.48862 0.48892 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 0.62128 -0.61458 0.11353 0.11341 -0.10816 A12 R12 R3 R2 R11 1 -0.10807 -0.09090 -0.09086 0.08942 0.08937 RFO step: Lambda0=2.903471803D-10 Lambda=-4.07249179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083653 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82018 -0.00025 0.00000 -0.00159 -0.00159 3.81860 R7 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81984 -0.00023 0.00000 -0.00119 -0.00119 3.81866 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R12 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R13 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R15 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A5 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A10 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A11 2.07694 0.00006 0.00000 0.00014 0.00014 2.07709 A12 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68301 0.00003 0.00000 0.00013 0.00013 1.68313 A15 1.75436 0.00003 0.00000 0.00061 0.00061 1.75497 A16 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A17 2.06281 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A20 1.75457 0.00001 0.00000 0.00046 0.00046 1.75503 A21 1.68320 0.00001 0.00000 -0.00005 -0.00005 1.68315 A22 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A23 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A24 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A26 1.68304 0.00003 0.00000 0.00011 0.00011 1.68314 A27 1.75434 0.00003 0.00000 0.00063 0.00062 1.75497 A28 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A29 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 0.31492 -0.00002 0.00000 0.00013 0.00013 0.31505 D2 2.87020 0.00004 0.00000 0.00063 0.00063 2.87082 D3 -1.59248 -0.00001 0.00000 0.00008 0.00008 -1.59239 D4 3.10085 0.00008 0.00000 0.00137 0.00137 3.10222 D5 -0.62706 0.00014 0.00000 0.00187 0.00187 -0.62519 D6 1.19345 0.00009 0.00000 0.00133 0.00133 1.19478 D7 -2.87031 -0.00002 0.00000 -0.00062 -0.00062 -2.87094 D8 -0.31469 0.00001 0.00000 -0.00034 -0.00034 -0.31503 D9 1.59252 0.00001 0.00000 -0.00018 -0.00018 1.59234 D10 0.62693 -0.00012 0.00000 -0.00186 -0.00186 0.62507 D11 -3.10064 -0.00009 0.00000 -0.00157 -0.00157 -3.10221 D12 -1.19342 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D13 -0.95936 0.00008 0.00000 0.00040 0.00040 -0.95896 D14 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D15 1.15886 0.00004 0.00000 0.00035 0.00035 1.15921 D16 -3.10432 0.00004 0.00000 0.00047 0.00047 -3.10385 D17 1.03389 0.00000 0.00000 0.00055 0.00055 1.03444 D18 -0.98610 0.00000 0.00000 0.00042 0.00042 -0.98568 D19 1.15887 0.00004 0.00000 0.00035 0.00035 1.15921 D20 -0.98611 0.00000 0.00000 0.00043 0.00043 -0.98568 D21 -3.00610 0.00000 0.00000 0.00030 0.00030 -3.00580 D22 0.95921 -0.00008 0.00000 -0.00010 -0.00010 0.95911 D23 -1.15910 -0.00004 0.00000 0.00006 0.00006 -1.15904 D24 3.10406 -0.00004 0.00000 -0.00006 -0.00006 3.10401 D25 -1.15910 -0.00004 0.00000 0.00005 0.00005 -1.15904 D26 3.00578 0.00001 0.00000 0.00021 0.00021 3.00599 D27 0.98576 0.00001 0.00000 0.00010 0.00010 0.98585 D28 3.10407 -0.00004 0.00000 -0.00007 -0.00007 3.10401 D29 0.98576 0.00001 0.00000 0.00009 0.00009 0.98585 D30 -1.03426 0.00000 0.00000 -0.00003 -0.00003 -1.03428 D31 -1.59248 -0.00001 0.00000 0.00008 0.00008 -1.59239 D32 0.31495 -0.00002 0.00000 0.00010 0.00010 0.31505 D33 2.87023 0.00003 0.00000 0.00060 0.00060 2.87083 D34 1.19345 0.00009 0.00000 0.00133 0.00133 1.19478 D35 3.10088 0.00008 0.00000 0.00135 0.00135 3.10223 D36 -0.62703 0.00013 0.00000 0.00185 0.00185 -0.62518 D37 1.59253 0.00001 0.00000 -0.00019 -0.00019 1.59234 D38 -2.87028 -0.00002 0.00000 -0.00065 -0.00065 -2.87093 D39 -0.31466 0.00000 0.00000 -0.00036 -0.00036 -0.31502 D40 -1.19342 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D41 0.62696 -0.00012 0.00000 -0.00189 -0.00189 0.62508 D42 -3.10060 -0.00009 0.00000 -0.00160 -0.00160 -3.10220 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-2.037087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341204 1.185345 0.741962 2 1 0 1.359861 1.483956 0.917026 3 6 0 -0.199230 0.192019 1.549056 4 1 0 0.280580 -0.039123 2.484008 5 1 0 -1.264959 0.057762 1.563595 6 6 0 -0.225134 1.477441 -0.492566 7 1 0 -1.292403 1.420210 -0.600563 8 1 0 0.234910 2.225991 -1.113703 9 6 0 -0.341204 -1.185324 -0.741995 10 1 0 -1.359862 -1.483884 -0.917140 11 6 0 0.225060 -1.477447 0.492577 12 1 0 -0.235060 -2.226001 1.113655 13 1 0 1.292339 -1.420351 0.600607 14 6 0 0.199304 -0.192025 -1.549046 15 1 0 1.265026 -0.057739 -1.563450 16 1 0 -0.280431 0.039172 -2.484022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056429 1.074251 1.801454 0.000000 6 C 1.389287 2.121132 2.412716 3.378714 2.706386 7 H 2.127488 3.056410 2.706352 3.757460 2.557459 8 H 2.130196 2.437209 3.378728 4.251629 3.757492 9 C 2.878868 3.573657 2.676966 3.479582 2.777469 10 H 3.573658 4.423701 3.199663 4.043043 2.922282 11 C 2.676965 3.199662 2.020714 2.457164 2.392510 12 H 3.479585 4.043045 2.457169 2.631765 2.545331 13 H 2.777461 2.922273 2.392503 2.545319 3.106757 14 C 2.676939 3.199580 3.147150 4.036770 3.448913 15 H 2.777342 2.922084 3.448784 4.165501 4.024000 16 H 3.479529 4.042906 4.036790 5.000219 4.165675 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676939 2.777335 3.479532 0.000000 10 H 3.199581 2.922077 4.042909 1.075861 0.000000 11 C 3.147149 3.448777 4.036792 1.389302 2.121161 12 H 4.036772 4.165498 5.000223 2.130191 2.437221 13 H 3.448906 4.023989 4.165672 2.127506 3.056429 14 C 2.020746 2.392512 2.457152 1.389288 2.121133 15 H 2.392519 3.106755 2.545355 2.127489 3.056410 16 H 2.457147 2.545343 2.631641 2.130197 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801454 0.000000 14 C 2.412716 3.378714 2.706385 0.000000 15 H 2.706353 3.757460 2.557459 1.074245 0.000000 16 H 3.378728 4.251629 3.757492 1.076001 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 0.000021 -0.277577 2 1 0 1.804143 0.000070 -1.279589 3 6 0 0.977218 -1.206364 0.256652 4 1 0 1.300725 -2.125796 -0.199165 5 1 0 0.823184 -1.278786 1.317333 6 6 0 0.977211 1.206352 0.256726 7 1 0 0.823071 1.278673 1.317393 8 1 0 1.300681 2.125833 -0.199014 9 6 0 -1.412417 0.000015 0.277577 10 1 0 -1.804144 0.000062 1.279589 11 6 0 -0.977213 -1.206368 -0.256652 12 1 0 -1.300721 -2.125800 0.199162 13 1 0 -0.823170 -1.278788 -1.317332 14 6 0 -0.977216 1.206349 -0.256727 15 1 0 -0.823084 1.278672 -1.317394 16 1 0 -1.300685 2.125829 0.199018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895978 4.0334766 2.4711690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452387304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322328 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018472 0.000020031 0.000008369 2 1 0.000000307 -0.000005259 -0.000000881 3 6 0.000006783 -0.000008389 -0.000060989 4 1 -0.000003496 0.000023451 -0.000002907 5 1 0.000006684 0.000007482 -0.000026082 6 6 0.000010270 -0.000052033 0.000027616 7 1 0.000004076 -0.000017808 0.000015812 8 1 -0.000003788 0.000008788 0.000023855 9 6 -0.000018538 -0.000015635 -0.000015354 10 1 -0.000000268 0.000003062 0.000004424 11 6 -0.000007409 0.000058574 -0.000018164 12 1 0.000003048 -0.000007249 -0.000022145 13 1 -0.000007193 0.000019750 -0.000018209 14 6 -0.000009574 -0.000002974 0.000059166 15 1 -0.000003632 -0.000006145 0.000023255 16 1 0.000004259 -0.000025644 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060989 RMS 0.000021270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072351 RMS 0.000020437 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04949 0.00771 0.01162 0.02114 0.02401 Eigenvalues --- 0.02498 0.03557 0.04528 0.05179 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07319 Eigenvalues --- 0.07737 0.07992 0.08000 0.08346 0.08549 Eigenvalues --- 0.09248 0.10270 0.11517 0.14752 0.15111 Eigenvalues --- 0.16393 0.16975 0.22075 0.36483 0.36491 Eigenvalues --- 0.36697 0.36698 0.36699 0.36757 0.36860 Eigenvalues --- 0.36862 0.36867 0.36886 0.44377 0.47938 Eigenvalues --- 0.48863 0.49763 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A25 1 0.62265 -0.61359 0.11187 0.11174 -0.11014 A12 R12 R3 R2 R11 1 -0.11005 -0.09103 -0.09098 0.08940 0.08936 RFO step: Lambda0=1.667265329D-09 Lambda=-3.40102624D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041207 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00027 -0.00027 3.81832 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81866 -0.00001 0.00000 -0.00049 -0.00049 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A4 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75502 0.00001 0.00000 0.00029 0.00029 1.75531 A9 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A10 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00012 0.00012 1.98658 A14 1.68313 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A17 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A19 1.77756 0.00001 0.00000 -0.00001 -0.00001 1.77756 A20 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A21 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A22 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A23 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A24 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A25 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A26 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A28 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07485 A29 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A30 1.98647 0.00001 0.00000 0.00012 0.00012 1.98658 D1 0.31505 0.00001 0.00000 0.00037 0.00037 0.31542 D2 2.87082 0.00000 0.00000 0.00026 0.00026 2.87108 D3 -1.59239 -0.00001 0.00000 0.00007 0.00007 -1.59232 D4 3.10222 0.00001 0.00000 0.00049 0.00049 3.10272 D5 -0.62519 0.00000 0.00000 0.00038 0.00038 -0.62481 D6 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19498 D7 -2.87094 0.00000 0.00000 -0.00034 -0.00034 -2.87127 D8 -0.31503 -0.00001 0.00000 -0.00055 -0.00055 -0.31558 D9 1.59234 0.00001 0.00000 -0.00022 -0.00022 1.59212 D10 0.62507 0.00000 0.00000 -0.00046 -0.00046 0.62461 D11 -3.10221 -0.00001 0.00000 -0.00067 -0.00067 -3.10288 D12 -1.19484 0.00001 0.00000 -0.00034 -0.00034 -1.19518 D13 -0.95896 -0.00003 0.00000 -0.00044 -0.00044 -0.95939 D14 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10427 D15 1.15921 -0.00002 0.00000 -0.00060 -0.00060 1.15861 D16 -3.10385 -0.00001 0.00000 -0.00042 -0.00042 -3.10427 D17 1.03444 0.00001 0.00000 -0.00039 -0.00039 1.03404 D18 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98627 D19 1.15921 -0.00002 0.00000 -0.00061 -0.00061 1.15861 D20 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98626 D21 -3.00580 -0.00002 0.00000 -0.00077 -0.00077 -3.00657 D22 0.95911 0.00003 0.00000 0.00072 0.00072 0.95983 D23 -1.15904 0.00002 0.00000 0.00093 0.00093 -1.15812 D24 3.10401 0.00001 0.00000 0.00075 0.00075 3.10475 D25 -1.15904 0.00002 0.00000 0.00092 0.00092 -1.15812 D26 3.00599 0.00002 0.00000 0.00113 0.00113 3.00712 D27 0.98585 0.00001 0.00000 0.00095 0.00095 0.98680 D28 3.10401 0.00001 0.00000 0.00074 0.00074 3.10475 D29 0.98585 0.00001 0.00000 0.00095 0.00095 0.98680 D30 -1.03428 -0.00001 0.00000 0.00077 0.00077 -1.03351 D31 -1.59239 0.00000 0.00000 0.00007 0.00007 -1.59232 D32 0.31505 0.00001 0.00000 0.00036 0.00036 0.31542 D33 2.87083 0.00000 0.00000 0.00025 0.00025 2.87108 D34 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19498 D35 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D36 -0.62518 0.00000 0.00000 0.00037 0.00037 -0.62481 D37 1.59234 0.00001 0.00000 -0.00022 -0.00022 1.59211 D38 -2.87093 0.00000 0.00000 -0.00035 -0.00035 -2.87128 D39 -0.31502 -0.00001 0.00000 -0.00056 -0.00056 -0.31558 D40 -1.19484 0.00001 0.00000 -0.00034 -0.00034 -1.19518 D41 0.62508 0.00000 0.00000 -0.00047 -0.00047 0.62461 D42 -3.10220 -0.00001 0.00000 -0.00068 -0.00068 -3.10288 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.692233D-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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8469 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5553 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.438 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8445 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4365 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5526 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1792 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1778 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5289 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8469 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5556 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4375 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0065 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8143 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8444 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4369 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5523 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4861 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2374 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7442 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8205 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4559 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0499 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2342 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7436 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4594 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9441 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8376 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.418 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8375 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.269 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4754 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4181 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4754 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2197 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9531 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4083 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8464 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2305 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4851 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8465 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4852 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2601 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2374 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0513 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4866 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4559 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7446 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8201 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2343 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.492 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4594 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8144 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341204 1.185345 0.741962 2 1 0 1.359861 1.483956 0.917026 3 6 0 -0.199230 0.192019 1.549056 4 1 0 0.280580 -0.039123 2.484008 5 1 0 -1.264959 0.057762 1.563595 6 6 0 -0.225134 1.477441 -0.492566 7 1 0 -1.292403 1.420210 -0.600563 8 1 0 0.234910 2.225991 -1.113703 9 6 0 -0.341204 -1.185324 -0.741995 10 1 0 -1.359862 -1.483884 -0.917140 11 6 0 0.225060 -1.477447 0.492577 12 1 0 -0.235060 -2.226001 1.113655 13 1 0 1.292339 -1.420351 0.600607 14 6 0 0.199304 -0.192025 -1.549046 15 1 0 1.265026 -0.057739 -1.563450 16 1 0 -0.280431 0.039172 -2.484022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056429 1.074251 1.801454 0.000000 6 C 1.389287 2.121132 2.412716 3.378714 2.706386 7 H 2.127488 3.056410 2.706352 3.757460 2.557459 8 H 2.130196 2.437209 3.378728 4.251629 3.757492 9 C 2.878868 3.573657 2.676966 3.479582 2.777469 10 H 3.573658 4.423701 3.199663 4.043043 2.922282 11 C 2.676965 3.199662 2.020714 2.457164 2.392510 12 H 3.479585 4.043045 2.457169 2.631765 2.545331 13 H 2.777461 2.922273 2.392503 2.545319 3.106757 14 C 2.676939 3.199580 3.147150 4.036770 3.448913 15 H 2.777342 2.922084 3.448784 4.165501 4.024000 16 H 3.479529 4.042906 4.036790 5.000219 4.165675 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676939 2.777335 3.479532 0.000000 10 H 3.199581 2.922077 4.042909 1.075861 0.000000 11 C 3.147149 3.448777 4.036792 1.389302 2.121161 12 H 4.036772 4.165498 5.000223 2.130191 2.437221 13 H 3.448906 4.023989 4.165672 2.127506 3.056429 14 C 2.020746 2.392512 2.457152 1.389288 2.121133 15 H 2.392519 3.106755 2.545355 2.127489 3.056410 16 H 2.457147 2.545343 2.631641 2.130197 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801454 0.000000 14 C 2.412716 3.378714 2.706385 0.000000 15 H 2.706353 3.757460 2.557459 1.074245 0.000000 16 H 3.378728 4.251629 3.757492 1.076001 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 0.000021 -0.277577 2 1 0 1.804143 0.000070 -1.279589 3 6 0 0.977218 -1.206364 0.256652 4 1 0 1.300725 -2.125796 -0.199165 5 1 0 0.823184 -1.278786 1.317333 6 6 0 0.977211 1.206352 0.256726 7 1 0 0.823071 1.278673 1.317393 8 1 0 1.300681 2.125833 -0.199014 9 6 0 -1.412417 0.000015 0.277577 10 1 0 -1.804144 0.000062 1.279589 11 6 0 -0.977213 -1.206368 -0.256652 12 1 0 -1.300721 -2.125800 0.199162 13 1 0 -0.823170 -1.278788 -1.317332 14 6 0 -0.977216 1.206349 -0.256727 15 1 0 -0.823084 1.278672 -1.317394 16 1 0 -1.300685 2.125829 0.199018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895978 4.0334766 2.4711690 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438471 -0.044486 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372943 7 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052701 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055772 0.000219 0.093361 -0.010549 -0.020979 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049700 -0.044485 -0.052701 0.000010 -0.055772 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055772 0.000219 0.093361 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020979 -0.000563 6 C 0.397064 0.387631 -0.055774 0.000218 -0.018448 0.000187 7 H 0.474370 -0.024085 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024085 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303583 0.407693 0.438470 -0.044486 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438470 -0.042395 5.372921 0.387630 12 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.471788 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 -0.024087 14 C -0.020978 -0.010548 0.438494 -0.042400 -0.112722 0.003382 15 H 0.000957 -0.000563 -0.049700 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055774 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093316 -0.020978 -0.010548 7 H -0.000005 -0.020978 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049697 0.438494 -0.049700 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112722 0.000558 0.003382 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474376 0.000558 0.001850 -0.000042 14 C 0.000558 5.372944 0.397064 0.387631 15 H 0.001850 0.397064 0.474370 -0.024085 16 H -0.000042 0.387631 -0.024085 0.471778 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433383 12 H 0.218415 13 H 0.223825 14 C -0.433384 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008857 14 C 0.008865 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6969 YYYY= -308.3045 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= -13.2319 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= -0.0001 YYXZ= -4.0257 ZZXY= -0.0001 N-N= 2.317452387304D+02 E-N=-1.001830473832D+03 KE= 2.312257302947D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|YLL113|07-Dec-2015| 0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tch eck geom=connectivity||chair_part3||0,1|C,0.3412036518,1.1853446208,0. 7419622717|H,1.3598606247,1.48395559,0.9170256911|C,-0.1992298732,0.19 20190503,1.549055543|H,0.2805801577,-0.0391228533,2.4840080281|H,-1.26 49589881,0.0577621856,1.5635952753|C,-0.2251340111,1.4774410943,-0.492 5663639|H,-1.2924032297,1.4202097229,-0.6005627395|H,0.2349102322,2.22 59910723,-1.1137025465|C,-0.3412039685,-1.1853238233,-0.7419954635|H,- 1.3598617119,-1.4838843117,-0.9171404701|C,0.225059798,-1.4774473338,0 .4925774607|H,-0.2350599829,-2.2260009745,1.1136550608|H,1.2923388412, -1.4203511967,0.6006066792|C,0.1993042563,-0.1920253272,-1.5490463398| H,1.2650256037,-0.0577391109,-1.5634498808|H,-0.2804314002,0.039171595 3,-2.4840222059||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RM SD=2.518e-009|RMSF=2.127e-005|Dipole=-0.0000005,0.0000262,-0.0000417|Q uadrupole=1.6770754,-2.25757,0.5804945,1.0503978,0.671406,-2.9912812|P G=C01 [X(C6H10)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:57:02 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" ----------- chair_part3 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3412036518,1.1853446208,0.7419622717 H,0,1.3598606247,1.48395559,0.9170256911 C,0,-0.1992298732,0.1920190503,1.549055543 H,0,0.2805801577,-0.0391228533,2.4840080281 H,0,-1.2649589881,0.0577621856,1.5635952753 C,0,-0.2251340111,1.4774410943,-0.4925663639 H,0,-1.2924032297,1.4202097229,-0.6005627395 H,0,0.2349102322,2.2259910723,-1.1137025465 C,0,-0.3412039685,-1.1853238233,-0.7419954635 H,0,-1.3598617119,-1.4838843117,-0.9171404701 C,0,0.225059798,-1.4774473338,0.4925774607 H,0,-0.2350599829,-2.2260009745,1.1136550608 H,0,1.2923388412,-1.4203511967,0.6006066792 C,0,0.1993042563,-0.1920253272,-1.5490463398 H,0,1.2650256037,-0.0577391109,-1.5634498808 H,0,-0.2804314002,0.0391715953,-2.4840222059 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5289 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0065 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.89 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8469 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8143 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5553 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.438 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8901 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8445 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8161 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4365 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5526 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1792 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1778 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5289 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8469 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5556 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4375 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0065 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.89 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8143 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8444 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4369 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5523 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0509 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4861 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2374 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7442 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8205 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4559 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4925 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0499 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2342 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8139 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7436 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4594 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9441 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8376 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.418 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8375 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.269 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4754 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4181 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4754 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2197 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9531 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.4083 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8464 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.4082 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2305 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4851 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8465 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4852 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2601 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2374 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0513 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4866 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4559 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7446 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8201 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2343 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.492 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0495 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4594 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8144 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7431 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 0.341204 1.185345 0.741962 2 1 0 1.359861 1.483956 0.917026 3 6 0 -0.199230 0.192019 1.549056 4 1 0 0.280580 -0.039123 2.484008 5 1 0 -1.264959 0.057762 1.563595 6 6 0 -0.225134 1.477441 -0.492566 7 1 0 -1.292403 1.420210 -0.600563 8 1 0 0.234910 2.225991 -1.113703 9 6 0 -0.341204 -1.185324 -0.741995 10 1 0 -1.359862 -1.483884 -0.917140 11 6 0 0.225060 -1.477447 0.492577 12 1 0 -0.235060 -2.226001 1.113655 13 1 0 1.292339 -1.420351 0.600607 14 6 0 0.199304 -0.192025 -1.549046 15 1 0 1.265026 -0.057739 -1.563450 16 1 0 -0.280431 0.039172 -2.484022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056429 1.074251 1.801454 0.000000 6 C 1.389287 2.121132 2.412716 3.378714 2.706386 7 H 2.127488 3.056410 2.706352 3.757460 2.557459 8 H 2.130196 2.437209 3.378728 4.251629 3.757492 9 C 2.878868 3.573657 2.676966 3.479582 2.777469 10 H 3.573658 4.423701 3.199663 4.043043 2.922282 11 C 2.676965 3.199662 2.020714 2.457164 2.392510 12 H 3.479585 4.043045 2.457169 2.631765 2.545331 13 H 2.777461 2.922273 2.392503 2.545319 3.106757 14 C 2.676939 3.199580 3.147150 4.036770 3.448913 15 H 2.777342 2.922084 3.448784 4.165501 4.024000 16 H 3.479529 4.042906 4.036790 5.000219 4.165675 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676939 2.777335 3.479532 0.000000 10 H 3.199581 2.922077 4.042909 1.075861 0.000000 11 C 3.147149 3.448777 4.036792 1.389302 2.121161 12 H 4.036772 4.165498 5.000223 2.130191 2.437221 13 H 3.448906 4.023989 4.165672 2.127506 3.056429 14 C 2.020746 2.392512 2.457152 1.389288 2.121133 15 H 2.392519 3.106755 2.545355 2.127489 3.056410 16 H 2.457147 2.545343 2.631641 2.130197 2.437209 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801454 0.000000 14 C 2.412716 3.378714 2.706385 0.000000 15 H 2.706353 3.757460 2.557459 1.074245 0.000000 16 H 3.378728 4.251629 3.757492 1.076001 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412417 0.000021 -0.277577 2 1 0 1.804143 0.000070 -1.279589 3 6 0 0.977218 -1.206364 0.256652 4 1 0 1.300725 -2.125796 -0.199165 5 1 0 0.823184 -1.278786 1.317333 6 6 0 0.977211 1.206352 0.256726 7 1 0 0.823071 1.278673 1.317393 8 1 0 1.300681 2.125833 -0.199014 9 6 0 -1.412417 0.000015 0.277577 10 1 0 -1.804144 0.000062 1.279589 11 6 0 -0.977213 -1.206368 -0.256652 12 1 0 -1.300721 -2.125800 0.199162 13 1 0 -0.823170 -1.278788 -1.317332 14 6 0 -0.977216 1.206349 -0.256727 15 1 0 -0.823084 1.278672 -1.317394 16 1 0 -1.300685 2.125829 0.199018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895978 4.0334766 2.4711690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452387304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322328 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.94D-12 8.12D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-12 3.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438471 -0.044486 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372943 7 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052701 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055772 0.000219 0.093361 -0.010549 -0.020979 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049700 -0.044485 -0.052701 0.000010 -0.055772 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055772 0.000219 0.093361 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020979 -0.000563 6 C 0.397064 0.387631 -0.055774 0.000218 -0.018448 0.000187 7 H 0.474370 -0.024085 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024085 0.471777 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303583 0.407693 0.438470 -0.044486 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438470 -0.042395 5.372921 0.387630 12 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.471788 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 -0.024087 14 C -0.020978 -0.010548 0.438494 -0.042400 -0.112722 0.003382 15 H 0.000957 -0.000563 -0.049700 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055774 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093316 -0.020978 -0.010548 7 H -0.000005 -0.020978 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049697 0.438494 -0.049700 -0.044485 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112722 0.000558 0.003382 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474376 0.000558 0.001850 -0.000042 14 C 0.000558 5.372944 0.397064 0.387631 15 H 0.001850 0.397064 0.474370 -0.024085 16 H -0.000042 0.387631 -0.024085 0.471778 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433383 12 H 0.218415 13 H 0.223825 14 C -0.433384 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008857 14 C 0.008865 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084235 4 H 0.017986 5 H -0.009715 6 C 0.084225 7 H -0.009710 8 H 0.018002 9 C -0.212415 10 H 0.027392 11 C 0.084237 12 H 0.017986 13 H -0.009715 14 C 0.084223 15 H -0.009710 16 H 0.018002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092505 6 C 0.092517 9 C -0.185023 11 C 0.092507 14 C 0.092515 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6969 YYYY= -308.3045 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= -13.2319 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= -0.0001 YYXZ= -4.0257 ZZXY= -0.0001 N-N= 2.317452387304D+02 E-N=-1.001830473822D+03 KE= 2.312257302906D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8859 -0.0004 0.0004 0.0005 2.2276 5.7129 Low frequencies --- 8.2599 209.6316 395.8857 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396708 2.5533788 0.4529728 Diagonal vibrational hyperpolarizability: -0.0000208 -0.0069750 0.0000074 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 -- -817.8859 209.6316 395.8857 Red. masses -- 9.8846 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8313 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9664 Depolar (P) -- 0.2459 0.3146 0.3829 Depolar (U) -- 0.3947 0.4786 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1641 421.9368 496.9459 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2349 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 527.9394 574.7037 876.1769 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5297 Raman Activ -- 0.0000 36.1808 0.0000 Depolar (P) -- 0.7500 0.7495 0.7405 Depolar (U) -- 0.8571 0.8568 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6057 905.2714 909.6203 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1262 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3296 0.7500 Depolar (U) -- 0.8390 0.4958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0832 1087.1312 1097.1578 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4069 Raman Activ -- 0.0000 36.3217 0.0000 Depolar (P) -- 0.7483 0.1277 0.7500 Depolar (U) -- 0.8561 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3635 1135.2420 1137.1391 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3476 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1636 Depolar (U) -- 0.8571 0.8571 0.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8655 1221.8321 1247.2793 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5485 7.7201 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0288 1367.9128 1391.3986 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2124 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7500 0.5334 0.2107 Depolar (U) -- 0.8571 0.6957 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9850 1414.2529 1575.2769 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1724 4.9036 Raman Activ -- 26.1235 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1443 Depolar (U) -- 0.8571 0.8571 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9837 1677.7038 1679.4367 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4857 Raman Activ -- 18.3052 0.0000 0.0000 Depolar (P) -- 0.7500 0.1673 0.7500 Depolar (U) -- 0.8571 0.2867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7082 1731.9562 3299.1165 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9778 Raman Activ -- 18.7658 3.3485 0.0257 Depolar (P) -- 0.7471 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 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 34 35 36 A A A Frequencies -- 3299.6204 3303.9071 3305.9894 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0098 0.0011 42.1603 Raman Activ -- 48.6277 148.5663 0.0033 Depolar (P) -- 0.7500 0.2705 0.4233 Depolar (U) -- 0.8571 0.4258 0.5948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.11 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 8 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7664 3319.3611 3372.4043 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6183 0.0000 6.2178 Raman Activ -- 0.0000 320.6420 0.0020 Depolar (P) -- 0.7499 0.1409 0.5894 Depolar (U) -- 0.8570 0.2470 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0248 3378.4050 3382.9182 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3166 Raman Activ -- 124.7296 93.3464 0.0020 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 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 0.06 0.03 -0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 8 1 0.10 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.28 0.14 0.10 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.38 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.10 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 393.22426 447.44061 730.31880 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818697D-57 -57.086877 -131.447392 Total V=0 0.129400D+14 13.111933 30.191342 Vib (Bot) 0.218291D-69 -69.660965 -160.400299 Vib (Bot) 1 0.947594D+00 -0.023378 -0.053830 Vib (Bot) 2 0.451574D+00 -0.345272 -0.795017 Vib (Bot) 3 0.419171D+00 -0.377609 -0.869476 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103760 Vib (Bot) 6 0.303512D+00 -0.517825 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322178 Vib (V=0) 0.345021D+01 0.537845 1.238435 Vib (V=0) 1 0.157142D+01 0.196291 0.451978 Vib (V=0) 2 0.117373D+01 0.069570 0.160191 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108291 11.762274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018471 0.000020032 0.000008368 2 1 0.000000307 -0.000005259 -0.000000881 3 6 0.000006783 -0.000008391 -0.000060989 4 1 -0.000003496 0.000023451 -0.000002907 5 1 0.000006684 0.000007482 -0.000026082 6 6 0.000010270 -0.000052032 0.000027616 7 1 0.000004076 -0.000017809 0.000015812 8 1 -0.000003788 0.000008788 0.000023855 9 6 -0.000018538 -0.000015634 -0.000015355 10 1 -0.000000268 0.000003062 0.000004424 11 6 -0.000007409 0.000058575 -0.000018163 12 1 0.000003048 -0.000007250 -0.000022146 13 1 -0.000007193 0.000019750 -0.000018209 14 6 -0.000009574 -0.000002975 0.000059166 15 1 -0.000003633 -0.000006145 0.000023256 16 1 0.000004259 -0.000025644 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060989 RMS 0.000021270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072351 RMS 0.000020437 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R11 R12 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R3 D11 D42 D4 D35 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037072 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81866 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A19 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A20 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A21 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A22 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A23 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A25 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A26 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A30 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 D1 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D2 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D3 -1.59239 -0.00001 0.00000 0.00015 0.00015 -1.59224 D4 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D5 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D6 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D8 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D9 1.59234 0.00001 0.00000 -0.00009 -0.00009 1.59224 D10 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D11 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D12 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D13 -0.95896 -0.00003 0.00000 -0.00054 -0.00054 -0.95950 D14 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D15 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D16 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D17 1.03444 0.00001 0.00000 -0.00082 -0.00082 1.03362 D18 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D19 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D20 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D21 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D24 3.10401 0.00001 0.00000 0.00053 0.00053 3.10453 D25 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D26 3.00599 0.00002 0.00000 0.00091 0.00091 3.00690 D27 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D28 3.10401 0.00001 0.00000 0.00053 0.00053 3.10453 D29 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D30 -1.03428 -0.00001 0.00000 0.00067 0.00067 -1.03362 D31 -1.59239 0.00000 0.00000 0.00015 0.00015 -1.59224 D32 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D33 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D34 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D35 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D36 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D37 1.59234 0.00001 0.00000 -0.00009 -0.00009 1.59224 D38 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D39 -0.31502 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D40 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D41 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D42 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.501034D-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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8469 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5553 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.438 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8445 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4365 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5526 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1792 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1778 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5289 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8469 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5556 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4375 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0065 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.89 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8143 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8444 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4369 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5523 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4861 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2374 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7442 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8205 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4559 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0499 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2342 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7436 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4594 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9441 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8376 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.418 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8375 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.269 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4754 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4181 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4754 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2197 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9531 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4083 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8464 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2305 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4851 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8465 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4852 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2601 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2374 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0513 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4866 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4559 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7446 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8201 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2343 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.492 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4594 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8144 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:57:11 2015.