Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2372. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 19-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39319 0.5418 0. C 0.00197 0.5418 0. C 0.69951 1.74955 0. C 0.00186 2.95806 -0.0012 C -1.39297 2.95798 -0.00168 C -2.09057 1.74977 -0.00068 H -1.94295 -0.41052 0.00045 H 0.55148 -0.41072 0.00132 H 1.33114 1.74991 0.86368 H 0.31774 3.50639 0.86161 H -1.70947 3.50651 0.86078 H -2.72314 1.74919 -0.86367 H -1.70887 3.50475 -0.86548 H 0.31833 3.50502 -0.86466 H 1.33262 1.74906 -0.8626 H -2.72275 1.75039 0.86259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,15) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! R16 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A9 A(2,3,15) 107.1891 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A11 A(4,3,15) 107.1891 estimate D2E/DX2 ! ! A12 A(9,3,15) 107.544 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A21 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A23 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A24 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A26 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.1877 estimate D2E/DX2 ! ! A28 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A29 A(5,6,16) 107.1877 estimate D2E/DX2 ! ! A30 A(12,6,16) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 122.4098 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -122.3801 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -57.5849 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 57.6252 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -122.4506 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.584 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 57.6285 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 115.2467 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 122.4278 estimate D2E/DX2 ! ! D24 D(15,3,4,10) -115.1785 estimate D2E/DX2 ! ! D25 D(15,3,4,14) 0.0342 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D28 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D31 D(10,4,5,13) 115.2235 estimate D2E/DX2 ! ! D32 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D33 D(14,4,5,11) -115.1973 estimate D2E/DX2 ! ! D34 D(14,4,5,13) 0.0109 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D36 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D37 D(4,5,6,16) 122.3573 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 115.1715 estimate D2E/DX2 ! ! D40 D(11,5,6,16) -0.0386 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D42 D(13,5,6,12) -0.0366 estimate D2E/DX2 ! ! D43 D(13,5,6,16) -115.2467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393189 0.541796 0.000000 2 6 0 0.001971 0.541796 0.000000 3 6 0 0.699509 1.749547 0.000000 4 6 0 0.001855 2.958056 -0.001199 5 6 0 -1.392970 2.957978 -0.001678 6 6 0 -2.090571 1.749772 -0.000682 7 1 0 -1.942948 -0.410521 0.000450 8 1 0 0.551479 -0.410717 0.001315 9 1 0 1.331137 1.749912 0.863682 10 1 0 0.317742 3.506390 0.861613 11 1 0 -1.709466 3.506515 0.860782 12 1 0 -2.723142 1.749189 -0.863673 13 1 0 -1.708873 3.504749 -0.865475 14 1 0 0.318335 3.505019 -0.864664 15 1 0 1.332620 1.749055 -0.862595 16 1 0 -2.722754 1.750388 0.862594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 15 H 3.103479 1.993031 1.070000 1.993645 3.103468 16 H 1.993115 3.103045 3.529299 3.102917 1.993380 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.529194 4.016500 2.453541 0.000000 10 H 3.103100 4.603750 4.017272 2.027853 0.000000 11 H 1.993366 4.017195 4.603831 3.511542 2.027207 12 H 1.070000 2.453520 4.017032 4.406919 3.912971 13 H 1.993366 4.016710 4.603411 3.912940 2.662706 14 H 3.103254 4.603616 4.017122 2.663334 1.726278 15 H 3.530033 4.017208 2.453801 1.726278 2.662911 16 H 1.070000 2.453756 4.016563 4.053891 3.511147 11 12 13 14 15 11 H 0.000000 12 H 2.662607 0.000000 13 H 1.726259 2.027495 0.000000 14 H 2.662544 3.511911 2.027207 0.000000 15 H 3.913180 4.055762 3.511858 2.027853 0.000000 16 H 2.027495 1.726267 2.663074 3.912846 4.407078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696789 1.267218 -0.000042 2 6 0 -0.698371 1.266305 -0.000382 3 6 0 -1.395118 0.058097 0.000216 4 6 0 -0.696672 -1.149955 -0.000044 5 6 0 0.698152 -1.148964 -0.000182 6 6 0 1.394962 0.059699 0.000215 7 1 0 1.245924 2.219895 -0.000063 8 1 0 -1.248503 2.218458 0.000192 9 1 0 -2.026957 0.057868 0.863743 10 1 0 -1.012411 -1.697947 0.863040 11 1 0 1.014796 -1.696745 0.862704 12 1 0 2.027743 0.060147 -0.862621 13 1 0 1.014624 -1.696078 -0.863555 14 1 0 -1.012582 -1.697675 -0.863238 15 1 0 -2.028018 0.057625 -0.862534 16 1 0 2.026933 0.060046 0.863645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1669257 5.0581693 2.7213272 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.9651207818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.979753006872E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0045 ********************************************************************** 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) Virtual (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 -- -1.17720 -1.03291 -0.98254 -0.80970 -0.79388 Alpha occ. eigenvalues -- -0.64991 -0.63621 -0.58242 -0.55188 -0.54398 Alpha occ. eigenvalues -- -0.49095 -0.48256 -0.48208 -0.41645 -0.41043 Alpha occ. eigenvalues -- -0.39021 -0.32368 Alpha virt. eigenvalues -- 0.05026 0.16099 0.16209 0.18873 0.19245 Alpha virt. eigenvalues -- 0.19672 0.19995 0.21259 0.22491 0.22784 Alpha virt. eigenvalues -- 0.22951 0.23876 0.24167 0.24669 0.25843 Alpha virt. eigenvalues -- 0.26023 0.26522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272140 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259754 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866257 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866257 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867941 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854488 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867917 0.000000 0.000000 0.000000 14 H 0.000000 0.867933 0.000000 0.000000 15 H 0.000000 0.000000 0.854486 0.000000 16 H 0.000000 0.000000 0.000000 0.854477 Mulliken charges: 1 1 C -0.157048 2 C -0.157055 3 C -0.272140 4 C -0.259682 5 C -0.259754 6 C -0.272161 7 H 0.133743 8 H 0.133743 9 H 0.145523 10 H 0.132059 11 H 0.132073 12 H 0.145512 13 H 0.132083 14 H 0.132067 15 H 0.145514 16 H 0.145523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023305 2 C -0.023312 3 C 0.018897 4 C 0.004443 5 C 0.004402 6 C 0.018874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5882 Z= 0.0012 Tot= 0.5882 N-N= 1.509651207818D+02 E-N=-2.586148441941D+02 KE=-2.160549374610D+01 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 0.106218625 -0.090851158 0.000026156 2 6 -0.106296636 -0.090986187 0.000107823 3 6 0.089870735 -0.047338525 0.000063412 4 6 0.052647882 0.089662538 -0.000055573 5 6 -0.052459940 0.089931360 -0.000115228 6 6 -0.089977289 -0.047708250 0.000046613 7 1 0.002780495 0.005105379 -0.000003592 8 1 -0.002768970 0.005122616 -0.000049173 9 1 0.029018252 -0.003992258 0.024987129 10 1 0.015082459 0.025782087 0.023929890 11 1 -0.015093460 0.025814169 0.023926917 12 1 -0.029062233 -0.004033980 -0.024956137 13 1 -0.015074261 0.025763309 -0.023993179 14 1 0.015095653 0.025744553 -0.023961889 15 1 0.029065942 -0.004010030 -0.024930657 16 1 -0.029047256 -0.004005623 0.024977489 ------------------------------------------------------------------- Cartesian Forces: Max 0.106296636 RMS 0.044092052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160357659 RMS 0.036458471 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.03808 0.03971 0.04524 0.04808 0.06070 Eigenvalues --- 0.06262 0.06670 0.06748 0.09702 0.10236 Eigenvalues --- 0.10238 0.11023 0.11025 0.11609 0.13056 Eigenvalues --- 0.13443 0.16000 0.16000 0.22023 0.22117 Eigenvalues --- 0.22126 0.33720 0.33725 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42203 0.42281 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.87959267D-01 EMin= 2.15219292D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05574166 RMS(Int)= 0.00033592 Iteration 2 RMS(Cart)= 0.00034386 RMS(Int)= 0.00019963 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03654 0.00000 -0.03535 -0.03579 2.60068 R2 2.63584 0.11049 0.00000 0.09053 0.09030 2.72615 R3 2.07796 -0.00581 0.00000 -0.00607 -0.00607 2.07189 R4 2.63562 0.11062 0.00000 0.09060 0.09037 2.72599 R5 2.07805 -0.00582 0.00000 -0.00608 -0.00608 2.07197 R6 2.63697 0.16000 0.00000 0.13694 0.13716 2.77413 R7 2.02201 0.03730 0.00000 0.03652 0.03652 2.05852 R8 2.02201 0.03730 0.00000 0.03652 0.03652 2.05852 R9 2.63584 0.15826 0.00000 0.13758 0.13802 2.77386 R10 2.02201 0.03696 0.00000 0.03619 0.03619 2.05819 R11 2.02201 0.03696 0.00000 0.03619 0.03619 2.05819 R12 2.63643 0.16036 0.00000 0.13716 0.13737 2.77380 R13 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 R14 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 R15 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 R16 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 A1 2.09437 0.03107 0.00000 0.02981 0.02909 2.12346 A2 2.09435 -0.01539 0.00000 -0.01467 -0.01431 2.08004 A3 2.09447 -0.01569 0.00000 -0.01514 -0.01478 2.07969 A4 2.09455 0.03107 0.00000 0.02979 0.02907 2.12362 A5 2.09406 -0.01537 0.00000 -0.01463 -0.01427 2.07979 A6 2.09458 -0.01570 0.00000 -0.01516 -0.01480 2.07978 A7 2.09429 -0.00859 0.00000 -0.01153 -0.01154 2.08275 A8 1.87080 0.00057 0.00000 0.00001 0.00006 1.87086 A9 1.87080 0.00059 0.00000 0.00004 0.00009 1.87089 A10 1.87080 0.00678 0.00000 0.01131 0.01131 1.88212 A11 1.87080 0.00677 0.00000 0.01129 0.01130 1.88210 A12 1.87700 -0.00652 0.00000 -0.01220 -0.01227 1.86473 A13 2.09429 -0.02243 0.00000 -0.01823 -0.01749 2.07680 A14 1.87080 0.00761 0.00000 0.00734 0.00716 1.87796 A15 1.87080 0.00762 0.00000 0.00735 0.00717 1.87797 A16 1.87080 0.00786 0.00000 0.00781 0.00763 1.87843 A17 1.87080 0.00784 0.00000 0.00779 0.00761 1.87841 A18 1.87700 -0.00817 0.00000 -0.01273 -0.01267 1.86433 A19 2.09448 -0.02248 0.00000 -0.01828 -0.01754 2.07694 A20 1.87076 0.00786 0.00000 0.00780 0.00762 1.87838 A21 1.87076 0.00785 0.00000 0.00779 0.00761 1.87837 A22 1.87076 0.00764 0.00000 0.00738 0.00721 1.87796 A23 1.87076 0.00763 0.00000 0.00737 0.00719 1.87795 A24 1.87697 -0.00818 0.00000 -0.01274 -0.01268 1.86429 A25 2.09440 -0.00865 0.00000 -0.01157 -0.01158 2.08281 A26 1.87078 0.00059 0.00000 0.00001 0.00007 1.87084 A27 1.87078 0.00058 0.00000 0.00000 0.00005 1.87083 A28 1.87078 0.00680 0.00000 0.01134 0.01134 1.88211 A29 1.87078 0.00682 0.00000 0.01136 0.01136 1.88214 A30 1.87698 -0.00653 0.00000 -0.01222 -0.01228 1.86470 D1 0.00056 0.00000 0.00000 -0.00002 -0.00002 0.00054 D2 3.14078 0.00002 0.00000 0.00004 0.00004 3.14082 D3 -3.14112 0.00000 0.00000 -0.00002 -0.00002 -3.14114 D4 -0.00091 0.00002 0.00000 0.00005 0.00005 -0.00086 D5 0.00026 0.00002 0.00000 0.00002 0.00002 0.00028 D6 2.13645 0.00349 0.00000 0.00706 0.00706 2.14352 D7 -2.13594 -0.00348 0.00000 -0.00704 -0.00704 -2.14298 D8 -3.14124 0.00001 0.00000 0.00002 0.00002 -3.14122 D9 -1.00505 0.00349 0.00000 0.00706 0.00706 -0.99799 D10 1.00575 -0.00348 0.00000 -0.00704 -0.00704 0.99871 D11 -0.00099 0.00000 0.00000 0.00002 0.00002 -0.00097 D12 2.13518 0.00348 0.00000 0.00705 0.00706 2.14224 D13 -2.13717 -0.00348 0.00000 -0.00702 -0.00702 -2.14418 D14 -3.14120 -0.00002 0.00000 -0.00005 -0.00005 -3.14125 D15 -1.00503 0.00346 0.00000 0.00699 0.00699 -0.99804 D16 1.00581 -0.00350 0.00000 -0.00708 -0.00708 0.99873 D17 0.00060 -0.00002 0.00000 -0.00002 -0.00002 0.00057 D18 2.13677 0.00099 0.00000 0.00376 0.00379 2.14056 D19 -2.13558 -0.00102 0.00000 -0.00378 -0.00382 -2.13940 D20 -2.13558 -0.00047 0.00000 -0.00155 -0.00152 -2.13709 D21 0.00059 0.00054 0.00000 0.00223 0.00230 0.00290 D22 2.01143 -0.00147 0.00000 -0.00531 -0.00531 2.00612 D23 2.13677 0.00045 0.00000 0.00152 0.00149 2.13826 D24 -2.01024 0.00146 0.00000 0.00530 0.00531 -2.00493 D25 0.00060 -0.00055 0.00000 -0.00224 -0.00231 -0.00171 D26 0.00023 -0.00001 0.00000 -0.00001 -0.00001 0.00022 D27 2.13644 0.00089 0.00000 0.00356 0.00359 2.14003 D28 -2.13598 -0.00089 0.00000 -0.00356 -0.00359 -2.13958 D29 -2.13594 -0.00090 0.00000 -0.00356 -0.00360 -2.13954 D30 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D31 2.01103 -0.00178 0.00000 -0.00710 -0.00718 2.00385 D32 2.13640 0.00088 0.00000 0.00353 0.00357 2.13997 D33 -2.01057 0.00178 0.00000 0.00710 0.00717 -2.00340 D34 0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00018 D35 -0.00066 0.00001 0.00000 0.00001 0.00001 -0.00065 D36 -2.13685 -0.00044 0.00000 -0.00151 -0.00148 -2.13833 D37 2.13554 0.00046 0.00000 0.00153 0.00150 2.13704 D38 -2.13687 -0.00100 0.00000 -0.00376 -0.00380 -2.14067 D39 2.01012 -0.00145 0.00000 -0.00528 -0.00529 2.00483 D40 -0.00067 -0.00055 0.00000 -0.00224 -0.00231 -0.00298 D41 2.13556 0.00100 0.00000 0.00376 0.00379 2.13935 D42 -0.00064 0.00055 0.00000 0.00223 0.00230 0.00167 D43 -2.01143 0.00145 0.00000 0.00528 0.00528 -2.00615 Item Value Threshold Converged? Maximum Force 0.160358 0.000450 NO RMS Force 0.036458 0.000300 NO Maximum Displacement 0.126731 0.001800 NO RMS Displacement 0.055729 0.001200 NO Predicted change in Energy=-8.332175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383736 0.501723 0.000027 2 6 0 -0.007514 0.501729 0.000048 3 6 0 0.749941 1.729395 0.000042 4 6 0 0.038392 3.013428 -0.001231 5 6 0 -1.429470 3.013389 -0.001735 6 6 0 -2.141048 1.729574 -0.000670 7 1 0 -1.918244 -0.455560 0.000468 8 1 0 0.526781 -0.455718 0.001329 9 1 0 1.397994 1.707898 0.875365 10 1 0 0.367878 3.573377 0.872921 11 1 0 -1.759530 3.573578 0.872062 12 1 0 -2.790055 1.707069 -0.875270 13 1 0 -1.758920 3.571777 -0.876914 14 1 0 0.368457 3.571974 -0.876062 15 1 0 1.399481 1.707009 -0.874156 16 1 0 -2.789671 1.708281 0.874245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376222 0.000000 3 C 2.461657 1.442534 0.000000 4 C 2.886366 2.512119 1.468007 0.000000 5 C 2.512083 2.886243 2.529521 1.467862 0.000000 6 C 1.442615 2.461620 2.890990 2.529474 1.467830 7 H 1.096398 2.137122 3.448658 3.982750 3.503214 8 H 2.137000 1.096438 2.196479 3.503356 3.982666 9 H 3.155804 2.048531 1.089323 2.078785 3.235455 10 H 3.642135 3.215253 2.075610 1.089149 2.075830 11 H 3.215269 3.642283 3.234019 2.075797 1.089161 12 H 2.048593 3.156194 3.646675 3.235835 2.078636 13 H 3.214812 3.641659 3.233853 2.075790 1.089161 14 H 3.641998 3.214861 2.075617 1.089149 2.075815 15 H 3.156455 2.048553 1.089324 2.078772 3.235848 16 H 2.048583 3.156009 3.646030 3.235399 2.078652 6 7 8 9 10 6 C 0.000000 7 H 2.196464 0.000000 8 H 3.448596 2.445025 0.000000 9 H 3.645920 4.055050 2.490820 0.000000 10 H 3.233803 4.713794 4.125352 2.130999 0.000000 11 H 2.075468 4.125387 4.713875 3.667524 2.127409 12 H 1.089330 2.490769 4.055548 4.539215 4.063474 13 H 2.075460 4.124878 4.713433 4.063328 2.754124 14 H 3.233939 4.713633 4.125189 2.757213 1.748984 15 H 3.646757 4.055733 2.491078 1.749522 2.756775 16 H 1.089330 2.490999 4.055087 4.187666 3.667248 11 12 13 14 15 11 H 0.000000 12 H 2.756629 0.000000 13 H 1.748977 2.130816 0.000000 14 H 2.753955 3.667978 2.127377 0.000000 15 H 4.063583 4.189536 3.667815 2.130988 0.000000 16 H 2.130851 1.749515 2.757103 4.063336 4.539373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688008 1.305860 -0.000056 2 6 0 -0.688215 1.305693 -0.000379 3 6 0 -1.445525 0.077937 0.000220 4 6 0 -0.733825 -1.206012 -0.000045 5 6 0 0.734038 -1.205801 -0.000182 6 6 0 1.445464 0.078099 0.000230 7 1 0 1.222402 2.263206 -0.000100 8 1 0 -1.222622 2.263077 0.000150 9 1 0 -2.093799 0.099924 0.875367 10 1 0 -1.063463 -1.765435 0.874387 11 1 0 1.063945 -1.765386 0.874059 12 1 0 2.094686 0.100115 -0.874222 13 1 0 1.063772 -1.764715 -0.874918 14 1 0 -1.063605 -1.765162 -0.874598 15 1 0 -2.094849 0.099682 -0.874154 16 1 0 2.093866 0.100034 0.875293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8128444 4.7739620 2.5455722 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.9772493956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000269 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.257628630202E-01 A.U. after 13 cycles NFock= 12 Conv=0.12D-08 -V/T= 1.0012 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 0.069700533 -0.039251425 -0.000001990 2 6 -0.069739505 -0.039343755 0.000095821 3 6 0.037180946 -0.019291012 0.000010565 4 6 0.018856110 0.032221208 -0.000020803 5 6 -0.018786967 0.032348681 -0.000043827 6 6 -0.037222373 -0.019452852 0.000016959 7 1 -0.000409589 0.005496668 -0.000003691 8 1 0.000420258 0.005512081 -0.000045605 9 1 0.014806920 -0.001650766 0.012324615 10 1 0.007245053 0.012103040 0.010755674 11 1 -0.007250277 0.012113656 0.010750018 12 1 -0.014825960 -0.001668231 -0.012305283 13 1 -0.007241043 0.012091227 -0.010782192 14 1 0.007251425 0.012085887 -0.010771282 15 1 0.014831339 -0.001659863 -0.012295298 16 1 -0.014816869 -0.001654542 0.012316320 ------------------------------------------------------------------- Cartesian Forces: Max 0.069739505 RMS 0.021378429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064697328 RMS 0.015718483 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-02 DEPred=-8.33D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0363D-01 Trust test= 8.67D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03806 0.03996 0.04569 0.04835 0.06072 Eigenvalues --- 0.06282 0.06678 0.06739 0.09610 0.10116 Eigenvalues --- 0.10118 0.10973 0.11005 0.11532 0.12985 Eigenvalues --- 0.13379 0.15978 0.16000 0.22014 0.22016 Eigenvalues --- 0.22077 0.33699 0.33723 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.42486 0.42573 0.45729 0.46447 Eigenvalues --- 0.46466 0.69236 RFO step: Lambda=-6.81365545D-03 EMin= 2.15224830D-02 Quartic linear search produced a step of 1.02904. Iteration 1 RMS(Cart)= 0.06065818 RMS(Int)= 0.00083803 Iteration 2 RMS(Cart)= 0.00110224 RMS(Int)= 0.00035790 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00035790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60068 -0.03384 -0.03683 -0.07962 -0.11718 2.48351 R2 2.72615 0.04735 0.09293 0.00121 0.09372 2.81987 R3 2.07189 -0.00460 -0.00625 -0.01315 -0.01940 2.05250 R4 2.72599 0.04741 0.09299 0.00122 0.09380 2.81980 R5 2.07197 -0.00461 -0.00626 -0.01318 -0.01944 2.05253 R6 2.77413 0.06454 0.14114 -0.01453 0.12696 2.90109 R7 2.05852 0.01874 0.03758 0.01783 0.05541 2.11393 R8 2.05852 0.01874 0.03758 0.01783 0.05541 2.11393 R9 2.77386 0.06470 0.14203 -0.01035 0.13241 2.90626 R10 2.05819 0.01705 0.03724 0.00949 0.04673 2.10492 R11 2.05819 0.01705 0.03724 0.00949 0.04673 2.10492 R12 2.77380 0.06469 0.14136 -0.01459 0.12712 2.90091 R13 2.05822 0.01705 0.03726 0.00947 0.04673 2.10494 R14 2.05822 0.01705 0.03726 0.00947 0.04673 2.10495 R15 2.05854 0.01875 0.03759 0.01781 0.05540 2.11394 R16 2.05854 0.01875 0.03759 0.01781 0.05540 2.11394 A1 2.12346 0.01539 0.02993 0.02295 0.05158 2.17504 A2 2.08004 -0.00455 -0.01472 0.02612 0.01205 2.09209 A3 2.07969 -0.01084 -0.01521 -0.04907 -0.06363 2.01606 A4 2.12362 0.01537 0.02992 0.02283 0.05145 2.17506 A5 2.07979 -0.00452 -0.01469 0.02630 0.01227 2.09206 A6 2.07978 -0.01085 -0.01523 -0.04913 -0.06371 2.01607 A7 2.08275 -0.00711 -0.01188 -0.03368 -0.04539 2.03736 A8 1.87086 0.00176 0.00006 0.01652 0.01695 1.88781 A9 1.87089 0.00177 0.00009 0.01661 0.01706 1.88795 A10 1.88212 0.00366 0.01164 0.01274 0.02453 1.90665 A11 1.88210 0.00365 0.01162 0.01271 0.02449 1.90659 A12 1.86473 -0.00373 -0.01262 -0.02611 -0.03901 1.82572 A13 2.07680 -0.00824 -0.01800 0.01083 -0.00605 2.07075 A14 1.87796 0.00295 0.00737 0.00230 0.00936 1.88732 A15 1.87797 0.00295 0.00738 0.00228 0.00934 1.88731 A16 1.87843 0.00309 0.00785 0.00331 0.01085 1.88928 A17 1.87841 0.00308 0.00783 0.00325 0.01077 1.88918 A18 1.86433 -0.00373 -0.01303 -0.02668 -0.03954 1.82479 A19 2.07694 -0.00827 -0.01805 0.01075 -0.00617 2.07076 A20 1.87838 0.00309 0.00784 0.00333 0.01085 1.88923 A21 1.87837 0.00309 0.00783 0.00328 0.01079 1.88915 A22 1.87796 0.00297 0.00741 0.00233 0.00943 1.88739 A23 1.87795 0.00296 0.00740 0.00229 0.00938 1.88734 A24 1.86429 -0.00373 -0.01304 -0.02667 -0.03955 1.82474 A25 2.08281 -0.00714 -0.01192 -0.03368 -0.04542 2.03740 A26 1.87084 0.00177 0.00007 0.01657 0.01701 1.88785 A27 1.87083 0.00176 0.00005 0.01655 0.01696 1.88779 A28 1.88211 0.00366 0.01166 0.01269 0.02450 1.90662 A29 1.88214 0.00367 0.01169 0.01274 0.02458 1.90672 A30 1.86470 -0.00374 -0.01264 -0.02609 -0.03901 1.82569 D1 0.00054 -0.00001 -0.00002 -0.00042 -0.00045 0.00010 D2 3.14082 0.00001 0.00005 0.00072 0.00078 -3.14158 D3 -3.14114 0.00000 -0.00002 -0.00038 -0.00042 -3.14155 D4 -0.00086 0.00001 0.00005 0.00075 0.00082 -0.00004 D5 0.00028 0.00001 0.00002 0.00020 0.00022 0.00050 D6 2.14352 0.00131 0.00727 0.00725 0.01448 2.15800 D7 -2.14298 -0.00130 -0.00724 -0.00690 -0.01411 -2.15709 D8 -3.14122 0.00001 0.00002 0.00016 0.00018 -3.14104 D9 -0.99799 0.00131 0.00727 0.00721 0.01445 -0.98354 D10 0.99871 -0.00130 -0.00725 -0.00694 -0.01415 0.98456 D11 -0.00097 0.00001 0.00002 0.00040 0.00042 -0.00055 D12 2.14224 0.00131 0.00726 0.00747 0.01470 2.15693 D13 -2.14418 -0.00130 -0.00722 -0.00669 -0.01388 -2.15806 D14 -3.14125 -0.00002 -0.00005 -0.00078 -0.00081 3.14112 D15 -0.99804 0.00129 0.00719 0.00628 0.01346 -0.98458 D16 0.99873 -0.00132 -0.00729 -0.00788 -0.01512 0.98361 D17 0.00057 -0.00001 -0.00002 -0.00017 -0.00018 0.00039 D18 2.14056 0.00069 0.00391 0.01422 0.01821 2.15877 D19 -2.13940 -0.00070 -0.00393 -0.01446 -0.01846 -2.15786 D20 -2.13709 -0.00034 -0.00156 -0.00891 -0.01031 -2.14740 D21 0.00290 0.00037 0.00237 0.00548 0.00809 0.01098 D22 2.00612 -0.00103 -0.00547 -0.02320 -0.02859 1.97753 D23 2.13826 0.00033 0.00154 0.00866 0.01005 2.14831 D24 -2.00493 0.00103 0.00546 0.02305 0.02844 -1.97649 D25 -0.00171 -0.00037 -0.00237 -0.00563 -0.00823 -0.00994 D26 0.00022 0.00000 -0.00001 -0.00005 -0.00005 0.00017 D27 2.14003 0.00063 0.00370 0.01384 0.01762 2.15765 D28 -2.13958 -0.00063 -0.00370 -0.01384 -0.01761 -2.15718 D29 -2.13954 -0.00064 -0.00370 -0.01394 -0.01771 -2.15725 D30 0.00028 0.00000 0.00001 -0.00006 -0.00005 0.00023 D31 2.00385 -0.00127 -0.00739 -0.02774 -0.03527 1.96858 D32 2.13997 0.00063 0.00367 0.01377 0.01752 2.15749 D33 -2.00340 0.00126 0.00738 0.02766 0.03519 -1.96821 D34 0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00014 D35 -0.00065 0.00000 0.00001 0.00004 0.00005 -0.00060 D36 -2.13833 -0.00032 -0.00152 -0.00874 -0.01010 -2.14844 D37 2.13704 0.00033 0.00154 0.00883 0.01021 2.14725 D38 -2.14067 -0.00070 -0.00391 -0.01434 -0.01832 -2.15899 D39 2.00483 -0.00102 -0.00544 -0.02311 -0.02848 1.97636 D40 -0.00298 -0.00037 -0.00238 -0.00555 -0.00816 -0.01114 D41 2.13935 0.00070 0.00390 0.01432 0.01830 2.15765 D42 0.00167 0.00037 0.00237 0.00554 0.00814 0.00981 D43 -2.00615 0.00102 0.00544 0.02310 0.02846 -1.97769 Item Value Threshold Converged? Maximum Force 0.064697 0.000450 NO RMS Force 0.015718 0.000300 NO Maximum Displacement 0.175880 0.001800 NO RMS Displacement 0.060755 0.001200 NO Predicted change in Energy=-1.630764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352740 0.475696 0.000118 2 6 0 -0.038525 0.475639 0.000422 3 6 0 0.809318 1.703539 0.000178 4 6 0 0.073417 3.050852 -0.001231 5 6 0 -1.464511 3.050897 -0.001760 6 6 0 -2.200472 1.703721 -0.000635 7 1 0 -1.893676 -0.466152 0.000368 8 1 0 0.502308 -0.466287 0.000963 9 1 0 1.491066 1.656750 0.885837 10 1 0 0.421913 3.637179 0.879389 11 1 0 -1.813530 3.637463 0.878508 12 1 0 -2.883021 1.655789 -0.885623 13 1 0 -1.812847 3.635557 -0.883569 14 1 0 0.422419 3.635605 -0.882697 15 1 0 1.492359 1.655680 -0.884427 16 1 0 -2.882741 1.656994 0.884631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314215 0.000000 3 C 2.486382 1.492172 0.000000 4 C 2.943698 2.577646 1.535189 0.000000 5 C 2.577627 2.943705 2.643044 1.537929 0.000000 6 C 1.492212 2.486404 3.009790 2.642978 1.535097 7 H 1.086135 2.080518 3.466084 4.029737 3.543137 8 H 2.080513 1.086151 2.191438 3.543193 4.029760 9 H 3.204157 2.125708 1.118643 2.177186 3.386284 10 H 3.730615 3.313597 2.159180 1.113875 2.163041 11 H 3.313710 3.730793 3.375035 2.163012 1.113888 12 H 2.125774 3.204526 3.797406 3.386573 2.177087 13 H 3.313205 3.730247 3.374827 2.162960 1.113891 14 H 3.730360 3.313270 2.159176 1.113877 2.162970 15 H 3.204587 2.125809 1.118643 2.177140 3.386564 16 H 2.125731 3.204214 3.796804 3.386217 2.177161 6 7 8 9 10 6 C 0.000000 7 H 2.191455 0.000000 8 H 3.466115 2.395983 0.000000 9 H 3.796774 4.092340 2.503584 0.000000 10 H 3.374848 4.792907 4.197205 2.250607 0.000000 11 H 2.159161 4.197286 4.793115 3.852744 2.235443 12 H 1.118648 2.503281 4.092638 4.719185 4.238367 13 H 2.159124 4.196653 4.792438 4.238198 2.846432 14 H 3.374873 4.792548 4.196755 2.861047 1.762087 15 H 3.797420 4.092709 2.503370 1.770266 2.860636 16 H 1.118647 2.503581 4.092401 4.373807 3.852518 11 12 13 14 15 11 H 0.000000 12 H 2.860594 0.000000 13 H 1.762078 2.250502 0.000000 14 H 2.846281 3.853001 2.235266 0.000000 15 H 4.238432 4.375380 3.852830 2.250528 0.000000 16 H 2.250669 1.770255 2.861105 4.238211 4.719223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656669 1.328908 -0.000091 2 6 0 -0.657546 1.328482 -0.000158 3 6 0 -1.504938 0.100271 0.000208 4 6 0 -0.768543 -1.246773 -0.000063 5 6 0 0.769386 -1.246253 -0.000159 6 6 0 1.504852 0.101193 0.000242 7 1 0 1.197259 2.270954 -0.000340 8 1 0 -1.198725 2.270209 -0.000420 9 1 0 -2.186953 0.147421 0.885642 10 1 0 -1.117071 -1.832619 0.880863 11 1 0 1.118372 -1.832083 0.880612 12 1 0 2.187632 0.148765 -0.884586 13 1 0 1.118185 -1.831394 -0.881466 14 1 0 -1.117081 -1.832263 -0.881224 15 1 0 -2.187748 0.147267 -0.884623 16 1 0 2.186854 0.148783 0.885669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882584 4.4958353 2.4067790 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4417808750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 -0.000123 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.370619020796E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0002 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 -0.024949736 0.001863815 -0.000016356 2 6 0.024943136 0.001836935 0.000003556 3 6 0.006200980 -0.000737065 0.000006863 4 6 0.001396793 0.002304244 -0.000001779 5 6 -0.001371626 0.002351575 -0.000005761 6 6 -0.006214976 -0.000799649 0.000005285 7 1 -0.004958728 -0.001491369 0.000001075 8 1 0.004956279 -0.001486875 0.000001069 9 1 -0.002473363 0.000689039 -0.002173629 10 1 -0.001276196 -0.001649009 -0.001469170 11 1 0.001274915 -0.001652715 -0.001469647 12 1 0.002475427 0.000687533 0.002172717 13 1 0.001271349 -0.001646287 0.001473881 14 1 -0.001271837 -0.001644785 0.001471498 15 1 -0.002479661 0.000684426 0.002172057 16 1 0.002477244 0.000690186 -0.002171661 ------------------------------------------------------------------- Cartesian Forces: Max 0.024949736 RMS 0.005532728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029990609 RMS 0.003529444 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.21D-02 DEPred=-1.63D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1304D+00 Trust test= 1.35D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03819 0.03935 0.04570 0.04963 0.06031 Eigenvalues --- 0.06217 0.06619 0.06743 0.09574 0.10149 Eigenvalues --- 0.10150 0.10712 0.10737 0.11333 0.12821 Eigenvalues --- 0.13350 0.15514 0.16000 0.21606 0.21969 Eigenvalues --- 0.21995 0.33723 0.33805 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37496 0.42696 0.43908 0.46389 0.46459 Eigenvalues --- 0.50194 0.52320 RFO step: Lambda=-1.93906429D-03 EMin= 2.15235055D-02 Quartic linear search produced a step of -0.09834. Iteration 1 RMS(Cart)= 0.01358406 RMS(Int)= 0.00008758 Iteration 2 RMS(Cart)= 0.00009585 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48351 0.02999 0.01152 0.04758 0.05914 2.54264 R2 2.81987 -0.00026 -0.00922 0.01116 0.00196 2.82183 R3 2.05250 0.00376 0.00191 0.00803 0.00994 2.06244 R4 2.81980 -0.00024 -0.00922 0.01121 0.00200 2.82180 R5 2.05253 0.00376 0.00191 0.00802 0.00993 2.06246 R6 2.90109 -0.00031 -0.01248 0.01332 0.00082 2.90191 R7 2.11393 -0.00326 -0.00545 -0.00187 -0.00732 2.10661 R8 2.11393 -0.00326 -0.00545 -0.00188 -0.00733 2.10660 R9 2.90626 0.00001 -0.01302 0.01361 0.00056 2.90682 R10 2.10492 -0.00243 -0.00459 -0.00072 -0.00531 2.09961 R11 2.10492 -0.00243 -0.00460 -0.00071 -0.00531 2.09961 R12 2.90091 -0.00027 -0.01250 0.01343 0.00092 2.90183 R13 2.10494 -0.00243 -0.00460 -0.00072 -0.00532 2.09962 R14 2.10495 -0.00243 -0.00460 -0.00072 -0.00531 2.09964 R15 2.11394 -0.00326 -0.00545 -0.00187 -0.00732 2.10662 R16 2.11394 -0.00326 -0.00545 -0.00187 -0.00732 2.10662 A1 2.17504 -0.00286 -0.00507 -0.00016 -0.00517 2.16987 A2 2.09209 0.00508 -0.00118 0.02373 0.02251 2.11460 A3 2.01606 -0.00222 0.00626 -0.02357 -0.01734 1.99872 A4 2.17506 -0.00286 -0.00506 -0.00017 -0.00518 2.16989 A5 2.09206 0.00508 -0.00121 0.02375 0.02252 2.11457 A6 2.01607 -0.00222 0.00627 -0.02358 -0.01734 1.99872 A7 2.03736 -0.00042 0.00446 -0.00632 -0.00188 2.03548 A8 1.88781 0.00044 -0.00167 0.00402 0.00231 1.89012 A9 1.88795 0.00043 -0.00168 0.00397 0.00225 1.89020 A10 1.90665 -0.00039 -0.00241 -0.00153 -0.00395 1.90270 A11 1.90659 -0.00038 -0.00241 -0.00150 -0.00393 1.90266 A12 1.82572 0.00042 0.00384 0.00237 0.00621 1.83193 A13 2.07075 0.00328 0.00059 0.00651 0.00707 2.07781 A14 1.88732 -0.00092 -0.00092 -0.00083 -0.00173 1.88559 A15 1.88731 -0.00092 -0.00092 -0.00083 -0.00172 1.88559 A16 1.88928 -0.00126 -0.00107 -0.00368 -0.00473 1.88454 A17 1.88918 -0.00126 -0.00106 -0.00364 -0.00468 1.88450 A18 1.82479 0.00086 0.00389 0.00209 0.00596 1.83075 A19 2.07076 0.00328 0.00061 0.00649 0.00707 2.07783 A20 1.88923 -0.00126 -0.00107 -0.00367 -0.00472 1.88450 A21 1.88915 -0.00126 -0.00106 -0.00362 -0.00467 1.88448 A22 1.88739 -0.00092 -0.00093 -0.00085 -0.00175 1.88564 A23 1.88734 -0.00092 -0.00092 -0.00082 -0.00172 1.88562 A24 1.82474 0.00086 0.00389 0.00209 0.00596 1.83071 A25 2.03740 -0.00043 0.00447 -0.00634 -0.00190 2.03549 A26 1.88785 0.00044 -0.00167 0.00399 0.00228 1.89013 A27 1.88779 0.00044 -0.00167 0.00402 0.00232 1.89011 A28 1.90662 -0.00038 -0.00241 -0.00151 -0.00393 1.90269 A29 1.90672 -0.00039 -0.00242 -0.00154 -0.00397 1.90275 A30 1.82569 0.00042 0.00384 0.00237 0.00622 1.83191 D1 0.00010 0.00000 0.00004 -0.00002 0.00002 0.00012 D2 -3.14158 0.00000 -0.00008 -0.00004 -0.00012 3.14148 D3 -3.14155 0.00000 0.00004 0.00006 0.00011 -3.14145 D4 -0.00004 0.00000 -0.00008 0.00004 -0.00004 -0.00008 D5 0.00050 0.00000 -0.00002 0.00007 0.00005 0.00055 D6 2.15800 -0.00046 -0.00142 -0.00328 -0.00470 2.15330 D7 -2.15709 0.00046 0.00139 0.00344 0.00483 -2.15226 D8 -3.14104 0.00000 -0.00002 -0.00001 -0.00003 -3.14107 D9 -0.98354 -0.00046 -0.00142 -0.00336 -0.00478 -0.98832 D10 0.98456 0.00046 0.00139 0.00335 0.00475 0.98931 D11 -0.00055 0.00000 -0.00004 -0.00004 -0.00008 -0.00063 D12 2.15693 -0.00046 -0.00145 -0.00338 -0.00483 2.15211 D13 -2.15806 0.00046 0.00137 0.00332 0.00469 -2.15338 D14 3.14112 0.00000 0.00008 -0.00002 0.00006 3.14118 D15 -0.98458 -0.00046 -0.00132 -0.00336 -0.00469 -0.98927 D16 0.98361 0.00046 0.00149 0.00333 0.00482 0.98843 D17 0.00039 0.00000 0.00002 0.00004 0.00006 0.00045 D18 2.15877 -0.00004 -0.00179 -0.00080 -0.00259 2.15618 D19 -2.15786 0.00004 0.00182 0.00081 0.00263 -2.15523 D20 -2.14740 0.00004 0.00101 0.00061 0.00161 -2.14579 D21 0.01098 0.00000 -0.00080 -0.00023 -0.00104 0.00994 D22 1.97753 0.00008 0.00281 0.00138 0.00418 1.98172 D23 2.14831 -0.00004 -0.00099 -0.00057 -0.00155 2.14676 D24 -1.97649 -0.00009 -0.00280 -0.00141 -0.00420 -1.98069 D25 -0.00994 0.00000 0.00081 0.00020 0.00102 -0.00892 D26 0.00017 0.00000 0.00001 0.00001 0.00001 0.00018 D27 2.15765 0.00012 -0.00173 0.00056 -0.00118 2.15647 D28 -2.15718 -0.00013 0.00173 -0.00062 0.00112 -2.15607 D29 -2.15725 -0.00012 0.00174 -0.00057 0.00118 -2.15607 D30 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D31 1.96858 -0.00025 0.00347 -0.00120 0.00229 1.97087 D32 2.15749 0.00013 -0.00172 0.00063 -0.00110 2.15639 D33 -1.96821 0.00025 -0.00346 0.00119 -0.00229 -1.97050 D34 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D35 -0.00060 0.00000 -0.00001 -0.00006 -0.00007 -0.00067 D36 -2.14844 0.00004 0.00099 0.00054 0.00152 -2.14692 D37 2.14725 -0.00004 -0.00100 -0.00065 -0.00164 2.14561 D38 -2.15899 0.00004 0.00180 0.00078 0.00259 -2.15640 D39 1.97636 0.00009 0.00280 0.00138 0.00417 1.98053 D40 -0.01114 0.00000 0.00080 0.00020 0.00102 -0.01013 D41 2.15765 -0.00004 -0.00180 -0.00082 -0.00263 2.15502 D42 0.00981 0.00000 -0.00080 -0.00022 -0.00104 0.00877 D43 -1.97769 -0.00009 -0.00280 -0.00141 -0.00420 -1.98188 Item Value Threshold Converged? Maximum Force 0.029991 0.000450 NO RMS Force 0.003529 0.000300 NO Maximum Displacement 0.074529 0.001800 NO RMS Displacement 0.013576 0.001200 NO Predicted change in Energy=-1.216193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368394 0.470910 0.000067 2 6 0 -0.022885 0.470857 0.000366 3 6 0 0.819185 1.704006 0.000186 4 6 0 0.073576 3.046467 -0.001243 5 6 0 -1.464648 3.046520 -0.001782 6 6 0 -2.210351 1.704158 -0.000634 7 1 0 -1.933115 -0.463025 0.000355 8 1 0 0.541741 -0.463146 0.000985 9 1 0 1.496306 1.665523 0.884913 10 1 0 0.416189 3.631200 0.879192 11 1 0 -1.807800 3.631484 0.878302 12 1 0 -2.888349 1.664527 -0.884642 13 1 0 -1.807163 3.629602 -0.883369 14 1 0 0.416762 3.629646 -0.882491 15 1 0 1.497659 1.664437 -0.883449 16 1 0 -2.887976 1.665757 0.883714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345509 0.000000 3 C 2.511180 1.493230 0.000000 4 C 2.951741 2.577417 1.535623 0.000000 5 C 2.577409 2.951733 2.649197 1.538224 0.000000 6 C 1.493249 2.511183 3.029536 2.649172 1.535581 7 H 1.091395 2.126291 3.503023 4.042690 3.540674 8 H 2.126282 1.091405 2.184839 3.540702 4.042693 9 H 3.227470 2.125463 1.114772 2.171737 3.385356 10 H 3.734304 3.309515 2.156185 1.111063 2.157663 11 H 3.309622 3.734469 3.374508 2.157642 1.111073 12 H 2.125487 3.227844 3.811861 3.385728 2.171698 13 H 3.309125 3.733940 3.374358 2.157631 1.111079 14 H 3.734073 3.309181 2.156190 1.111068 2.157635 15 H 3.227905 2.125516 1.114767 2.171707 3.385669 16 H 2.125470 3.227513 3.811184 3.385306 2.171744 6 7 8 9 10 6 C 0.000000 7 H 2.184844 0.000000 8 H 3.503030 2.474855 0.000000 9 H 3.811167 4.132080 2.494746 0.000000 10 H 3.374358 4.801485 4.189353 2.242894 0.000000 11 H 2.156191 4.189450 4.801668 3.844758 2.223989 12 H 1.114775 2.494428 4.132414 4.728269 4.230707 13 H 2.156181 4.188845 4.801044 4.230524 2.837237 14 H 3.374447 4.801176 4.188926 2.854280 1.761684 15 H 3.811860 4.132483 2.494517 1.768363 2.853881 16 H 1.114774 2.494753 4.132118 4.384283 3.844540 11 12 13 14 15 11 H 0.000000 12 H 2.853853 0.000000 13 H 1.761672 2.242874 0.000000 14 H 2.837088 3.845186 2.223925 0.000000 15 H 4.230733 4.386009 3.844961 2.242853 0.000000 16 H 2.242965 1.768356 2.854370 4.230559 4.728284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672689 1.331619 -0.000113 2 6 0 -0.672820 1.331550 -0.000192 3 6 0 -1.514778 0.098325 0.000230 4 6 0 -0.769046 -1.244070 -0.000075 5 6 0 0.769178 -1.243983 -0.000181 6 6 0 1.514758 0.098447 0.000263 7 1 0 1.237325 2.265605 -0.000301 8 1 0 -1.237530 2.265502 -0.000368 9 1 0 -2.192152 0.137348 0.884740 10 1 0 -1.111854 -1.828234 0.880661 11 1 0 1.112134 -1.828316 0.880398 12 1 0 2.193002 0.137538 -0.883580 13 1 0 1.111994 -1.827634 -0.881274 14 1 0 -1.111931 -1.827880 -0.881023 15 1 0 -2.193007 0.137230 -0.883623 16 1 0 2.192131 0.137512 0.884776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925883 4.4386732 2.3912886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2147826540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.301780843185E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0001 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 0.015154827 0.000272769 -0.000000386 2 6 -0.015156210 0.000259705 0.000007662 3 6 0.000694739 -0.001289594 0.000000279 4 6 0.000569618 0.001205967 -0.000001705 5 6 -0.000560193 0.001231541 -0.000004802 6 6 -0.000703383 -0.001318631 0.000002046 7 1 0.000873730 0.000912815 -0.000001671 8 1 -0.000874081 0.000916099 -0.000006351 9 1 -0.001187685 0.000150713 -0.000877056 10 1 -0.000506178 -0.000697585 -0.000506354 11 1 0.000504599 -0.000701444 -0.000507519 12 1 0.001187759 0.000153555 0.000877754 13 1 0.000505672 -0.000701343 0.000510153 14 1 -0.000505641 -0.000697397 0.000508338 15 1 -0.001188172 0.000149506 0.000875724 16 1 0.001190598 0.000153326 -0.000876111 ------------------------------------------------------------------- Cartesian Forces: Max 0.015156210 RMS 0.003173913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016290077 RMS 0.001844836 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.88D-04 DEPred=-1.22D-03 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 1.4270D+00 2.4091D-01 Trust test= 5.66D-01 RLast= 8.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03833 0.03923 0.04563 0.04985 0.06032 Eigenvalues --- 0.06198 0.06581 0.06760 0.09588 0.10180 Eigenvalues --- 0.10195 0.10644 0.10677 0.11317 0.12821 Eigenvalues --- 0.13367 0.15217 0.16000 0.21722 0.21988 Eigenvalues --- 0.21998 0.33723 0.33768 0.36262 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.42756 0.44373 0.46411 0.46459 Eigenvalues --- 0.52398 0.78112 RFO step: Lambda=-1.03296363D-04 EMin= 2.15234013D-02 Quartic linear search produced a step of -0.30316. Iteration 1 RMS(Cart)= 0.00399245 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54264 -0.01629 -0.01793 -0.00319 -0.02112 2.52153 R2 2.82183 -0.00113 -0.00059 -0.00131 -0.00190 2.81993 R3 2.06244 -0.00123 -0.00301 0.00103 -0.00199 2.06045 R4 2.82180 -0.00112 -0.00061 -0.00128 -0.00189 2.81991 R5 2.06246 -0.00124 -0.00301 0.00102 -0.00199 2.06046 R6 2.90191 -0.00085 -0.00025 -0.00031 -0.00055 2.90135 R7 2.10661 -0.00142 0.00222 -0.00518 -0.00296 2.10365 R8 2.10660 -0.00142 0.00222 -0.00518 -0.00296 2.10365 R9 2.90682 -0.00186 -0.00017 -0.00151 -0.00168 2.90515 R10 2.09961 -0.00092 0.00161 -0.00351 -0.00189 2.09771 R11 2.09961 -0.00093 0.00161 -0.00351 -0.00190 2.09772 R12 2.90183 -0.00084 -0.00028 -0.00025 -0.00052 2.90130 R13 2.09962 -0.00093 0.00161 -0.00351 -0.00190 2.09772 R14 2.09964 -0.00093 0.00161 -0.00351 -0.00190 2.09773 R15 2.10662 -0.00142 0.00222 -0.00518 -0.00296 2.10366 R16 2.10662 -0.00142 0.00222 -0.00518 -0.00296 2.10366 A1 2.16987 0.00131 0.00157 -0.00008 0.00149 2.17135 A2 2.11460 -0.00094 -0.00683 0.00500 -0.00182 2.11278 A3 1.99872 -0.00037 0.00526 -0.00492 0.00034 1.99905 A4 2.16989 0.00131 0.00157 -0.00009 0.00148 2.17137 A5 2.11457 -0.00094 -0.00683 0.00501 -0.00182 2.11276 A6 1.99872 -0.00037 0.00526 -0.00492 0.00033 1.99906 A7 2.03548 0.00043 0.00057 0.00073 0.00130 2.03678 A8 1.89012 -0.00011 -0.00070 0.00027 -0.00042 1.88970 A9 1.89020 -0.00011 -0.00068 0.00025 -0.00043 1.88977 A10 1.90270 -0.00026 0.00120 -0.00225 -0.00105 1.90165 A11 1.90266 -0.00026 0.00119 -0.00223 -0.00104 1.90162 A12 1.83193 0.00032 -0.00188 0.00362 0.00174 1.83367 A13 2.07781 -0.00173 -0.00214 -0.00064 -0.00278 2.07503 A14 1.88559 0.00054 0.00052 0.00025 0.00077 1.88636 A15 1.88559 0.00054 0.00052 0.00024 0.00076 1.88635 A16 1.88454 0.00043 0.00144 -0.00137 0.00007 1.88461 A17 1.88450 0.00043 0.00142 -0.00135 0.00007 1.88457 A18 1.83075 -0.00004 -0.00181 0.00347 0.00166 1.83241 A19 2.07783 -0.00173 -0.00214 -0.00064 -0.00279 2.07504 A20 1.88450 0.00043 0.00143 -0.00135 0.00008 1.88458 A21 1.88448 0.00043 0.00142 -0.00134 0.00008 1.88456 A22 1.88564 0.00054 0.00053 0.00022 0.00075 1.88639 A23 1.88562 0.00054 0.00052 0.00023 0.00075 1.88637 A24 1.83071 -0.00004 -0.00181 0.00348 0.00167 1.83238 A25 2.03549 0.00042 0.00058 0.00072 0.00130 2.03679 A26 1.89013 -0.00011 -0.00069 0.00027 -0.00041 1.88972 A27 1.89011 -0.00011 -0.00070 0.00029 -0.00041 1.88970 A28 1.90269 -0.00026 0.00119 -0.00225 -0.00106 1.90163 A29 1.90275 -0.00026 0.00120 -0.00226 -0.00106 1.90169 A30 1.83191 0.00032 -0.00189 0.00362 0.00174 1.83365 D1 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00006 D2 3.14148 0.00000 0.00004 0.00008 0.00011 -3.14159 D3 -3.14145 0.00000 -0.00003 -0.00004 -0.00007 -3.14152 D4 -0.00008 0.00000 0.00001 0.00009 0.00010 0.00002 D5 0.00055 0.00000 -0.00002 0.00006 0.00004 0.00059 D6 2.15330 -0.00013 0.00143 -0.00220 -0.00077 2.15253 D7 -2.15226 0.00013 -0.00146 0.00231 0.00085 -2.15141 D8 -3.14107 0.00000 0.00001 0.00004 0.00005 -3.14102 D9 -0.98832 -0.00013 0.00145 -0.00221 -0.00076 -0.98908 D10 0.98931 0.00013 -0.00144 0.00230 0.00086 0.99017 D11 -0.00063 0.00000 0.00002 0.00002 0.00004 -0.00059 D12 2.15211 -0.00013 0.00146 -0.00222 -0.00076 2.15135 D13 -2.15338 0.00013 -0.00142 0.00226 0.00084 -2.15254 D14 3.14118 0.00000 -0.00002 -0.00010 -0.00012 3.14106 D15 -0.98927 -0.00013 0.00142 -0.00234 -0.00092 -0.99019 D16 0.98843 0.00013 -0.00146 0.00214 0.00068 0.98911 D17 0.00045 0.00000 -0.00002 0.00001 -0.00001 0.00044 D18 2.15618 -0.00024 0.00079 -0.00214 -0.00135 2.15483 D19 -2.15523 0.00024 -0.00080 0.00213 0.00133 -2.15390 D20 -2.14579 0.00005 -0.00049 0.00095 0.00046 -2.14533 D21 0.00994 -0.00019 0.00031 -0.00120 -0.00088 0.00906 D22 1.98172 0.00029 -0.00127 0.00307 0.00180 1.98352 D23 2.14676 -0.00005 0.00047 -0.00096 -0.00049 2.14627 D24 -1.98069 -0.00029 0.00127 -0.00310 -0.00183 -1.98252 D25 -0.00892 0.00019 -0.00031 0.00117 0.00086 -0.00806 D26 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D27 2.15647 -0.00019 0.00036 -0.00137 -0.00101 2.15546 D28 -2.15607 0.00019 -0.00034 0.00135 0.00101 -2.15506 D29 -2.15607 0.00019 -0.00036 0.00135 0.00099 -2.15508 D30 0.00022 0.00000 0.00000 -0.00002 -0.00001 0.00021 D31 1.97087 0.00038 -0.00069 0.00270 0.00200 1.97287 D32 2.15639 -0.00019 0.00033 -0.00134 -0.00100 2.15539 D33 -1.97050 -0.00038 0.00069 -0.00271 -0.00201 -1.97251 D34 0.00015 0.00000 0.00000 0.00001 0.00000 0.00015 D35 -0.00067 0.00000 0.00002 -0.00003 -0.00001 -0.00068 D36 -2.14692 0.00005 -0.00046 0.00092 0.00046 -2.14646 D37 2.14561 -0.00005 0.00050 -0.00097 -0.00048 2.14513 D38 -2.15640 0.00024 -0.00078 0.00211 0.00133 -2.15507 D39 1.98053 0.00029 -0.00126 0.00306 0.00180 1.98233 D40 -0.01013 0.00019 -0.00031 0.00117 0.00086 -0.00926 D41 2.15502 -0.00024 0.00080 -0.00215 -0.00135 2.15367 D42 0.00877 -0.00019 0.00032 -0.00120 -0.00088 0.00789 D43 -1.98188 -0.00029 0.00127 -0.00309 -0.00182 -1.98370 Item Value Threshold Converged? Maximum Force 0.016290 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.014801 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-2.003423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362807 0.472398 0.000077 2 6 0 -0.028473 0.472344 0.000408 3 6 0 0.814859 1.703420 0.000203 4 6 0 0.073135 3.047697 -0.001244 5 6 0 -1.464202 3.047754 -0.001785 6 6 0 -2.206028 1.703563 -0.000624 7 1 0 -1.925282 -0.461664 0.000322 8 1 0 0.533912 -0.461779 0.000919 9 1 0 1.490209 1.663986 0.884271 10 1 0 0.415509 3.631022 0.878953 11 1 0 -1.807127 3.631295 0.878062 12 1 0 -2.882250 1.662972 -0.883974 13 1 0 -1.806486 3.629396 -0.883145 14 1 0 0.416089 3.629442 -0.882265 15 1 0 1.491546 1.662862 -0.882784 16 1 0 -2.881867 1.664214 0.883076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334335 0.000000 3 C 2.501529 1.492232 0.000000 4 C 2.948576 2.577357 1.535330 0.000000 5 C 2.577352 2.948569 2.646007 1.537337 0.000000 6 C 1.492243 2.501529 3.020887 2.645994 1.535304 7 H 1.090344 2.114298 3.492272 4.038477 3.539578 8 H 2.114292 1.090349 2.183350 3.539596 4.038475 9 H 3.215802 2.123115 1.113206 2.169537 3.380599 10 H 3.729845 3.308505 2.155767 1.110061 2.156204 11 H 3.308612 3.729995 3.370779 2.156189 1.110067 12 H 2.123139 3.216174 3.801581 3.380973 2.169502 13 H 3.308106 3.729473 3.370628 2.156177 1.110072 14 H 3.729602 3.308174 2.155767 1.110064 2.156177 15 H 3.216206 2.123163 1.113201 2.169510 3.380907 16 H 2.123124 3.215823 3.800893 3.380545 2.169547 6 7 8 9 10 6 C 0.000000 7 H 2.183352 0.000000 8 H 3.492274 2.459194 0.000000 9 H 3.800891 4.118899 2.492727 0.000000 10 H 3.370640 4.795975 4.187599 2.241481 0.000000 11 H 2.155774 4.187685 4.796155 3.839632 2.222637 12 H 1.113208 2.492358 4.119195 4.716470 4.225678 13 H 2.155762 4.187051 4.795491 4.225493 2.835887 14 H 3.370727 4.795637 4.187121 2.852613 1.761219 15 H 3.801568 4.119248 2.492407 1.767055 2.852232 16 H 1.113207 2.492723 4.118931 4.372076 3.839406 11 12 13 14 15 11 H 0.000000 12 H 2.852184 0.000000 13 H 1.761208 2.241448 0.000000 14 H 2.835744 3.840058 2.222575 0.000000 15 H 4.225702 4.373797 3.839827 2.241438 0.000000 16 H 2.241539 1.767050 2.852704 4.225525 4.716461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667135 1.330578 -0.000115 2 6 0 -0.667200 1.330542 -0.000164 3 6 0 -1.510449 0.099410 0.000233 4 6 0 -0.768635 -1.244818 -0.000081 5 6 0 0.768701 -1.244773 -0.000184 6 6 0 1.510438 0.099468 0.000269 7 1 0 1.229547 2.264677 -0.000348 8 1 0 -1.229647 2.264627 -0.000453 9 1 0 -2.186054 0.139404 0.884081 10 1 0 -1.111222 -1.827563 0.880417 11 1 0 1.111415 -1.827688 0.880160 12 1 0 2.186909 0.139499 -0.882916 13 1 0 1.111276 -1.826995 -0.881048 14 1 0 -1.111299 -1.827189 -0.880802 15 1 0 -2.186887 0.139318 -0.882974 16 1 0 2.186022 0.139467 0.884134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940926 4.4649102 2.3991497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3646829985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.279202818453E-02 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0001 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 0.001858251 -0.000097123 -0.000002418 2 6 -0.001859146 -0.000106392 -0.000001398 3 6 0.001419932 -0.000391858 0.000003548 4 6 0.000472986 0.000939258 -0.000001522 5 6 -0.000467828 0.000956356 -0.000004264 6 6 -0.001425817 -0.000409934 0.000002575 7 1 -0.000332858 0.000106338 -0.000000700 8 1 0.000332784 0.000108292 -0.000000148 9 1 -0.000550939 0.000123279 -0.000264261 10 1 -0.000238904 -0.000398492 -0.000163984 11 1 0.000237749 -0.000401285 -0.000165016 12 1 0.000550423 0.000124478 0.000265656 13 1 0.000238837 -0.000401443 0.000166332 14 1 -0.000238307 -0.000398230 0.000165353 15 1 -0.000550605 0.000121683 0.000263873 16 1 0.000553441 0.000125073 -0.000263626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859146 RMS 0.000583056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197478 RMS 0.000223815 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.26D-04 DEPred=-2.00D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.4270D+00 7.3772D-02 Trust test= 1.13D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03834 0.03932 0.04573 0.04983 0.06037 Eigenvalues --- 0.06100 0.06490 0.06762 0.09572 0.10153 Eigenvalues --- 0.10169 0.10561 0.10682 0.11317 0.12818 Eigenvalues --- 0.13355 0.14712 0.16000 0.21783 0.21990 Eigenvalues --- 0.21998 0.33347 0.33723 0.34409 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42736 0.44449 0.46442 0.46462 Eigenvalues --- 0.52710 0.72592 RFO step: Lambda=-1.77190250D-05 EMin= 2.15234430D-02 Quartic linear search produced a step of 0.09925. Iteration 1 RMS(Cart)= 0.00114470 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52153 -0.00120 -0.00210 -0.00032 -0.00241 2.51911 R2 2.81993 0.00018 -0.00019 0.00089 0.00070 2.82063 R3 2.06045 0.00008 -0.00020 0.00065 0.00045 2.06090 R4 2.81991 0.00018 -0.00019 0.00090 0.00071 2.82062 R5 2.06046 0.00008 -0.00020 0.00064 0.00045 2.06091 R6 2.90135 0.00012 -0.00005 0.00095 0.00089 2.90225 R7 2.10365 -0.00055 -0.00029 -0.00158 -0.00188 2.10178 R8 2.10365 -0.00055 -0.00029 -0.00158 -0.00188 2.10177 R9 2.90515 -0.00001 -0.00017 0.00075 0.00058 2.90573 R10 2.09771 -0.00041 -0.00019 -0.00118 -0.00136 2.09635 R11 2.09772 -0.00041 -0.00019 -0.00118 -0.00136 2.09635 R12 2.90130 0.00013 -0.00005 0.00097 0.00092 2.90223 R13 2.09772 -0.00042 -0.00019 -0.00118 -0.00137 2.09635 R14 2.09773 -0.00042 -0.00019 -0.00118 -0.00137 2.09636 R15 2.10366 -0.00055 -0.00029 -0.00159 -0.00188 2.10178 R16 2.10366 -0.00055 -0.00029 -0.00159 -0.00188 2.10178 A1 2.17135 0.00013 0.00015 0.00040 0.00054 2.17190 A2 2.11278 0.00029 -0.00018 0.00294 0.00276 2.11554 A3 1.99905 -0.00042 0.00003 -0.00334 -0.00330 1.99575 A4 2.17137 0.00013 0.00015 0.00039 0.00054 2.17190 A5 2.11276 0.00029 -0.00018 0.00295 0.00277 2.11553 A6 1.99906 -0.00042 0.00003 -0.00334 -0.00331 1.99575 A7 2.03678 -0.00003 0.00013 -0.00055 -0.00043 2.03636 A8 1.88970 0.00005 -0.00004 0.00033 0.00028 1.88998 A9 1.88977 0.00005 -0.00004 0.00030 0.00026 1.89003 A10 1.90165 -0.00011 -0.00010 -0.00123 -0.00134 1.90031 A11 1.90162 -0.00011 -0.00010 -0.00123 -0.00133 1.90029 A12 1.83367 0.00018 0.00017 0.00279 0.00296 1.83663 A13 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A14 1.88636 0.00000 0.00008 -0.00055 -0.00047 1.88589 A15 1.88635 0.00000 0.00008 -0.00054 -0.00047 1.88588 A16 1.88461 0.00000 0.00001 -0.00062 -0.00061 1.88400 A17 1.88457 0.00000 0.00001 -0.00059 -0.00059 1.88398 A18 1.83241 0.00013 0.00017 0.00249 0.00266 1.83507 A19 2.07504 -0.00010 -0.00028 0.00016 -0.00011 2.07493 A20 1.88458 0.00000 0.00001 -0.00060 -0.00060 1.88399 A21 1.88456 0.00000 0.00001 -0.00058 -0.00057 1.88399 A22 1.88639 0.00000 0.00007 -0.00057 -0.00049 1.88590 A23 1.88637 0.00000 0.00007 -0.00055 -0.00047 1.88589 A24 1.83238 0.00013 0.00017 0.00250 0.00267 1.83505 A25 2.03679 -0.00003 0.00013 -0.00056 -0.00043 2.03636 A26 1.88972 0.00005 -0.00004 0.00033 0.00028 1.89000 A27 1.88970 0.00005 -0.00004 0.00033 0.00029 1.88999 A28 1.90163 -0.00011 -0.00011 -0.00124 -0.00135 1.90028 A29 1.90169 -0.00011 -0.00011 -0.00125 -0.00136 1.90034 A30 1.83365 0.00018 0.00017 0.00280 0.00297 1.83662 D1 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 D2 -3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14156 D3 -3.14152 0.00000 -0.00001 0.00003 0.00003 -3.14149 D4 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D5 0.00059 0.00000 0.00000 0.00006 0.00006 0.00065 D6 2.15253 -0.00013 -0.00008 -0.00173 -0.00181 2.15072 D7 -2.15141 0.00013 0.00008 0.00186 0.00195 -2.14947 D8 -3.14102 0.00000 0.00001 0.00002 0.00003 -3.14099 D9 -0.98908 -0.00013 -0.00008 -0.00177 -0.00185 -0.99093 D10 0.99017 0.00013 0.00009 0.00182 0.00191 0.99208 D11 -0.00059 0.00000 0.00000 -0.00005 -0.00004 -0.00063 D12 2.15135 -0.00013 -0.00008 -0.00183 -0.00190 2.14945 D13 -2.15254 0.00013 0.00008 0.00174 0.00183 -2.15071 D14 3.14106 0.00000 -0.00001 -0.00001 -0.00002 3.14104 D15 -0.99019 -0.00013 -0.00009 -0.00179 -0.00188 -0.99207 D16 0.98911 0.00013 0.00007 0.00178 0.00185 0.99096 D17 0.00044 0.00000 0.00000 0.00004 0.00004 0.00047 D18 2.15483 -0.00008 -0.00013 -0.00116 -0.00129 2.15354 D19 -2.15390 0.00008 0.00013 0.00120 0.00133 -2.15257 D20 -2.14533 0.00005 0.00005 0.00102 0.00107 -2.14426 D21 0.00906 -0.00003 -0.00009 -0.00017 -0.00026 0.00880 D22 1.98352 0.00012 0.00018 0.00218 0.00236 1.98588 D23 2.14627 -0.00005 -0.00005 -0.00097 -0.00102 2.14525 D24 -1.98252 -0.00013 -0.00018 -0.00217 -0.00235 -1.98487 D25 -0.00806 0.00003 0.00009 0.00019 0.00027 -0.00779 D26 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D27 2.15546 -0.00008 -0.00010 -0.00117 -0.00127 2.15419 D28 -2.15506 0.00007 0.00010 0.00115 0.00125 -2.15381 D29 -2.15508 0.00007 0.00010 0.00117 0.00127 -2.15380 D30 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D31 1.97287 0.00015 0.00020 0.00231 0.00251 1.97538 D32 2.15539 -0.00007 -0.00010 -0.00112 -0.00122 2.15417 D33 -1.97251 -0.00015 -0.00020 -0.00230 -0.00250 -1.97502 D34 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D35 -0.00068 0.00000 0.00000 -0.00006 -0.00006 -0.00074 D36 -2.14646 0.00005 0.00005 0.00094 0.00098 -2.14548 D37 2.14513 -0.00005 -0.00005 -0.00105 -0.00110 2.14404 D38 -2.15507 0.00008 0.00013 0.00114 0.00127 -2.15380 D39 1.98233 0.00012 0.00018 0.00214 0.00232 1.98464 D40 -0.00926 0.00003 0.00009 0.00015 0.00024 -0.00902 D41 2.15367 -0.00008 -0.00013 -0.00121 -0.00135 2.15232 D42 0.00789 -0.00003 -0.00009 -0.00022 -0.00031 0.00758 D43 -1.98370 -0.00013 -0.00018 -0.00221 -0.00239 -1.98609 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.003909 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-1.095247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362169 0.472274 0.000047 2 6 0 -0.029112 0.472219 0.000386 3 6 0 0.815094 1.703151 0.000218 4 6 0 0.073292 3.047927 -0.001254 5 6 0 -1.464354 3.047988 -0.001805 6 6 0 -2.206266 1.703287 -0.000610 7 1 0 -1.927345 -0.460435 0.000289 8 1 0 0.535981 -0.460544 0.000897 9 1 0 1.488554 1.664593 0.884516 10 1 0 0.414796 3.629891 0.879272 11 1 0 -1.806430 3.630157 0.878368 12 1 0 -2.880663 1.663581 -0.884143 13 1 0 -1.805800 3.628244 -0.883489 14 1 0 0.415412 3.628302 -0.882593 15 1 0 1.489943 1.663456 -0.882964 16 1 0 -2.880195 1.664832 0.883334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333057 0.000000 3 C 2.501106 1.492608 0.000000 4 C 2.948649 2.577743 1.535803 0.000000 5 C 2.577740 2.948646 2.646596 1.537646 0.000000 6 C 1.492612 2.501106 3.021360 2.646591 1.535792 7 H 1.090583 2.114978 3.493147 4.038707 3.538841 8 H 2.114976 1.090585 2.181624 3.538849 4.038705 9 H 3.214114 2.122911 1.112213 2.168217 3.379202 10 H 3.728429 3.307626 2.155296 1.109339 2.155484 11 H 3.307724 3.728577 3.369998 2.155477 1.109342 12 H 2.122929 3.214511 3.800300 3.379609 2.168187 13 H 3.307202 3.728049 3.369867 2.155480 1.109346 14 H 3.728184 3.307282 2.155297 1.109342 2.155474 15 H 3.214523 2.122941 1.112208 2.168195 3.379532 16 H 2.122921 3.214126 3.799543 3.379132 2.168224 6 7 8 9 10 6 C 0.000000 7 H 2.181626 0.000000 8 H 3.493148 2.463325 0.000000 9 H 3.799558 4.118976 2.490861 0.000000 10 H 3.369862 4.794685 4.185438 2.239504 0.000000 11 H 2.155296 4.185521 4.794860 3.836717 2.221227 12 H 1.112213 2.490478 4.119303 4.713620 4.223276 13 H 2.155297 4.184869 4.794190 4.223095 2.835203 14 H 3.369981 4.794347 4.184944 2.851396 1.761866 15 H 3.800276 4.119333 2.490508 1.767480 2.851014 16 H 1.112212 2.490874 4.119002 4.368749 3.836462 11 12 13 14 15 11 H 0.000000 12 H 2.850937 0.000000 13 H 1.761858 2.239471 0.000000 14 H 2.835060 3.837218 2.221212 0.000000 15 H 4.223301 4.370606 3.836967 2.239473 0.000000 16 H 2.239530 1.767478 2.851486 4.223119 4.713588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666508 1.330659 -0.000132 2 6 0 -0.666550 1.330637 -0.000176 3 6 0 -1.510683 0.099655 0.000252 4 6 0 -0.768803 -1.245077 -0.000091 5 6 0 0.768843 -1.245049 -0.000201 6 6 0 1.510677 0.099696 0.000290 7 1 0 1.231629 2.263402 -0.000363 8 1 0 -1.231696 2.263367 -0.000462 9 1 0 -2.184399 0.138776 0.884330 10 1 0 -1.110525 -1.826462 0.880732 11 1 0 1.110701 -1.826599 0.880465 12 1 0 2.185325 0.138840 -0.883076 13 1 0 1.110577 -1.825885 -0.881392 14 1 0 -1.110635 -1.826073 -0.881133 15 1 0 -2.185281 0.138710 -0.883150 16 1 0 2.184350 0.138792 0.884402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941769 4.4656384 2.3994699 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3809168722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.277843144755E-02 A.U. after 8 cycles NFock= 7 Conv=0.90D-08 -V/T= 1.0001 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 0.000062945 -0.000099795 -0.000000117 2 6 -0.000063561 -0.000103659 0.000001404 3 6 0.000560717 -0.000068730 0.000001124 4 6 0.000134327 0.000422088 -0.000000640 5 6 -0.000132848 0.000429686 -0.000002627 6 6 -0.000563464 -0.000075999 0.000000493 7 1 -0.000068179 0.000008539 -0.000001754 8 1 0.000068131 0.000009273 -0.000001129 9 1 -0.000172040 0.000007759 0.000000825 10 1 -0.000073519 -0.000137442 0.000004500 11 1 0.000073090 -0.000138163 0.000003851 12 1 0.000170122 0.000008727 0.000000758 13 1 0.000075470 -0.000140191 -0.000003818 14 1 -0.000074535 -0.000137993 -0.000003784 15 1 -0.000170146 0.000007758 -0.000000697 16 1 0.000173490 0.000008143 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563464 RMS 0.000164294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181020 RMS 0.000058982 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.36D-05 DEPred=-1.10D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1472D-02 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.03839 0.03936 0.04579 0.04718 0.04991 Eigenvalues --- 0.06040 0.06350 0.06768 0.09565 0.10162 Eigenvalues --- 0.10173 0.10552 0.10671 0.11308 0.12812 Eigenvalues --- 0.13351 0.14368 0.16000 0.21808 0.21995 Eigenvalues --- 0.22000 0.32192 0.33723 0.34050 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.42741 0.44412 0.46456 0.46498 Eigenvalues --- 0.52686 0.76736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.81608427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34432 -0.34432 Iteration 1 RMS(Cart)= 0.00052886 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51911 0.00012 -0.00083 0.00065 -0.00018 2.51893 R2 2.82063 0.00014 0.00024 0.00025 0.00049 2.82112 R3 2.06090 0.00003 0.00016 0.00000 0.00015 2.06106 R4 2.82062 0.00014 0.00024 0.00025 0.00049 2.82111 R5 2.06091 0.00003 0.00015 0.00000 0.00015 2.06106 R6 2.90225 0.00018 0.00031 0.00038 0.00069 2.90294 R7 2.10178 -0.00010 -0.00065 0.00000 -0.00065 2.10113 R8 2.10177 -0.00010 -0.00065 0.00000 -0.00065 2.10112 R9 2.90573 0.00009 0.00020 0.00018 0.00038 2.90611 R10 2.09635 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R11 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R12 2.90223 0.00018 0.00032 0.00039 0.00071 2.90294 R13 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R14 2.09636 -0.00009 -0.00047 -0.00005 -0.00052 2.09584 R15 2.10178 -0.00010 -0.00065 0.00000 -0.00065 2.10113 R16 2.10178 -0.00010 -0.00065 0.00000 -0.00065 2.10112 A1 2.17190 0.00001 0.00019 0.00002 0.00021 2.17210 A2 2.11554 0.00006 0.00095 -0.00007 0.00088 2.11642 A3 1.99575 -0.00007 -0.00114 0.00005 -0.00109 1.99466 A4 2.17190 0.00001 0.00018 0.00002 0.00020 2.17210 A5 2.11553 0.00006 0.00095 -0.00006 0.00089 2.11642 A6 1.99575 -0.00007 -0.00114 0.00005 -0.00109 1.99466 A7 2.03636 -0.00002 -0.00015 -0.00011 -0.00025 2.03611 A8 1.88998 -0.00001 0.00010 -0.00033 -0.00024 1.88975 A9 1.89003 -0.00001 0.00009 -0.00033 -0.00024 1.88979 A10 1.90031 -0.00002 -0.00046 -0.00002 -0.00048 1.89983 A11 1.90029 -0.00002 -0.00046 -0.00002 -0.00048 1.89981 A12 1.83663 0.00008 0.00102 0.00093 0.00195 1.83858 A13 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A14 1.88589 -0.00002 -0.00016 -0.00024 -0.00040 1.88549 A15 1.88588 -0.00002 -0.00016 -0.00024 -0.00040 1.88548 A16 1.88400 -0.00001 -0.00021 -0.00015 -0.00036 1.88364 A17 1.88398 -0.00001 -0.00020 -0.00016 -0.00036 1.88362 A18 1.83507 0.00007 0.00091 0.00081 0.00173 1.83679 A19 2.07493 0.00001 -0.00004 0.00009 0.00005 2.07498 A20 1.88399 -0.00001 -0.00021 -0.00015 -0.00036 1.88363 A21 1.88399 -0.00001 -0.00020 -0.00016 -0.00035 1.88363 A22 1.88590 -0.00002 -0.00017 -0.00024 -0.00041 1.88548 A23 1.88589 -0.00002 -0.00016 -0.00024 -0.00040 1.88549 A24 1.83505 0.00007 0.00092 0.00082 0.00174 1.83678 A25 2.03636 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A26 1.89000 -0.00001 0.00010 -0.00033 -0.00023 1.88977 A27 1.88999 -0.00001 0.00010 -0.00033 -0.00023 1.88976 A28 1.90028 -0.00002 -0.00046 -0.00002 -0.00049 1.89980 A29 1.90034 -0.00002 -0.00047 -0.00002 -0.00049 1.89985 A30 1.83662 0.00008 0.00102 0.00093 0.00195 1.83857 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D3 -3.14149 0.00000 0.00001 -0.00002 -0.00001 -3.14150 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00065 0.00000 0.00002 0.00004 0.00006 0.00072 D6 2.15072 -0.00004 -0.00062 -0.00034 -0.00096 2.14975 D7 -2.14947 0.00005 0.00067 0.00041 0.00108 -2.14838 D8 -3.14099 0.00000 0.00001 0.00005 0.00006 -3.14093 D9 -0.99093 -0.00004 -0.00064 -0.00032 -0.00096 -0.99189 D10 0.99208 0.00005 0.00066 0.00043 0.00109 0.99316 D11 -0.00063 0.00000 -0.00001 -0.00002 -0.00003 -0.00067 D12 2.14945 -0.00004 -0.00065 -0.00039 -0.00105 2.14840 D13 -2.15071 0.00004 0.00063 0.00036 0.00099 -2.14973 D14 3.14104 0.00000 -0.00001 -0.00004 -0.00005 3.14099 D15 -0.99207 -0.00004 -0.00065 -0.00041 -0.00106 -0.99312 D16 0.99096 0.00004 0.00064 0.00034 0.00097 0.99193 D17 0.00047 0.00000 0.00001 0.00002 0.00003 0.00050 D18 2.15354 -0.00003 -0.00044 -0.00033 -0.00078 2.15276 D19 -2.15257 0.00003 0.00046 0.00037 0.00083 -2.15173 D20 -2.14426 0.00004 0.00037 0.00055 0.00092 -2.14334 D21 0.00880 0.00001 -0.00009 0.00020 0.00011 0.00891 D22 1.98588 0.00007 0.00081 0.00091 0.00172 1.98760 D23 2.14525 -0.00004 -0.00035 -0.00052 -0.00087 2.14438 D24 -1.98487 -0.00007 -0.00081 -0.00087 -0.00168 -1.98655 D25 -0.00779 -0.00001 0.00009 -0.00016 -0.00007 -0.00786 D26 0.00019 0.00000 0.00000 0.00001 0.00002 0.00021 D27 2.15419 -0.00003 -0.00044 -0.00039 -0.00082 2.15337 D28 -2.15381 0.00003 0.00043 0.00041 0.00084 -2.15297 D29 -2.15380 0.00003 0.00044 0.00040 0.00084 -2.15296 D30 0.00020 0.00000 0.00000 0.00001 0.00000 0.00020 D31 1.97538 0.00007 0.00086 0.00080 0.00167 1.97705 D32 2.15417 -0.00003 -0.00042 -0.00039 -0.00081 2.15336 D33 -1.97502 -0.00007 -0.00086 -0.00078 -0.00165 -1.97666 D34 0.00017 0.00000 0.00001 0.00001 0.00002 0.00019 D35 -0.00074 0.00000 -0.00002 -0.00004 -0.00006 -0.00080 D36 -2.14548 0.00004 0.00034 0.00050 0.00083 -2.14465 D37 2.14404 -0.00004 -0.00038 -0.00058 -0.00096 2.14308 D38 -2.15380 0.00003 0.00044 0.00032 0.00075 -2.15304 D39 1.98464 0.00007 0.00080 0.00085 0.00165 1.98629 D40 -0.00902 -0.00001 0.00008 -0.00022 -0.00014 -0.00917 D41 2.15232 -0.00003 -0.00046 -0.00040 -0.00086 2.15146 D42 0.00758 0.00001 -0.00011 0.00014 0.00003 0.00761 D43 -1.98609 -0.00007 -0.00082 -0.00094 -0.00176 -1.98785 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.600070D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4926 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4926 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5358 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.1122 -DE/DX = -0.0001 ! ! R8 R(3,15) 1.1122 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5376 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.1093 -DE/DX = -0.0001 ! ! R11 R(4,14) 1.1093 -DE/DX = -0.0001 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0002 ! ! R13 R(5,11) 1.1093 -DE/DX = -0.0001 ! ! R14 R(5,13) 1.1093 -DE/DX = -0.0001 ! ! R15 R(6,12) 1.1122 -DE/DX = -0.0001 ! ! R16 R(6,16) 1.1122 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 124.4406 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2114 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 114.348 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.4409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.211 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 114.3481 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 116.6748 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.288 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.2906 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8798 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8785 -DE/DX = 0.0 ! ! A12 A(9,3,15) 105.2312 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 118.8842 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0533 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0532 -DE/DX = 0.0 ! ! A16 A(5,4,10) 107.9453 -DE/DX = 0.0 ! ! A17 A(5,4,14) 107.9443 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.1416 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 118.8845 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.9445 -DE/DX = 0.0 ! ! A21 A(4,5,13) 107.9446 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0539 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0538 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.1404 -DE/DX = 0.0001 ! ! A25 A(1,6,5) 116.675 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.2891 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.2885 -DE/DX = 0.0 ! ! A28 A(5,6,12) 108.8783 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.8812 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.2307 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0029 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9981 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9941 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0375 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 123.2269 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -123.1553 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -179.9653 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -56.7759 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 56.8418 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0362 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 123.1543 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -123.2269 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9684 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -56.8412 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 56.7776 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0272 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 123.3887 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -123.333 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -122.8572 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 0.5043 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 113.7826 -DE/DX = 0.0001 ! ! D23 D(15,3,4,5) 122.914 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -113.7245 -DE/DX = -0.0001 ! ! D25 D(15,3,4,14) -0.4462 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 123.426 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -123.4042 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -123.4039 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0113 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 113.181 -DE/DX = 0.0001 ! ! D32 D(14,4,5,6) 123.4247 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -113.1601 -DE/DX = -0.0001 ! ! D34 D(14,4,5,13) 0.0097 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0422 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -122.927 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 122.8442 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -123.4035 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 113.7117 -DE/DX = 0.0001 ! ! D40 D(11,5,6,16) -0.5171 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 123.319 -DE/DX = 0.0 ! ! D42 D(13,5,6,12) 0.4342 -DE/DX = 0.0 ! ! D43 D(13,5,6,16) -113.7946 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362169 0.472274 0.000047 2 6 0 -0.029112 0.472219 0.000386 3 6 0 0.815094 1.703151 0.000218 4 6 0 0.073292 3.047927 -0.001254 5 6 0 -1.464354 3.047988 -0.001805 6 6 0 -2.206266 1.703287 -0.000610 7 1 0 -1.927345 -0.460435 0.000289 8 1 0 0.535981 -0.460544 0.000897 9 1 0 1.488554 1.664593 0.884516 10 1 0 0.414796 3.629891 0.879272 11 1 0 -1.806430 3.630157 0.878368 12 1 0 -2.880663 1.663581 -0.884143 13 1 0 -1.805800 3.628244 -0.883489 14 1 0 0.415412 3.628302 -0.882593 15 1 0 1.489943 1.663456 -0.882964 16 1 0 -2.880195 1.664832 0.883334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333057 0.000000 3 C 2.501106 1.492608 0.000000 4 C 2.948649 2.577743 1.535803 0.000000 5 C 2.577740 2.948646 2.646596 1.537646 0.000000 6 C 1.492612 2.501106 3.021360 2.646591 1.535792 7 H 1.090583 2.114978 3.493147 4.038707 3.538841 8 H 2.114976 1.090585 2.181624 3.538849 4.038705 9 H 3.214114 2.122911 1.112213 2.168217 3.379202 10 H 3.728429 3.307626 2.155296 1.109339 2.155484 11 H 3.307724 3.728577 3.369998 2.155477 1.109342 12 H 2.122929 3.214511 3.800300 3.379609 2.168187 13 H 3.307202 3.728049 3.369867 2.155480 1.109346 14 H 3.728184 3.307282 2.155297 1.109342 2.155474 15 H 3.214523 2.122941 1.112208 2.168195 3.379532 16 H 2.122921 3.214126 3.799543 3.379132 2.168224 6 7 8 9 10 6 C 0.000000 7 H 2.181626 0.000000 8 H 3.493148 2.463325 0.000000 9 H 3.799558 4.118976 2.490861 0.000000 10 H 3.369862 4.794685 4.185438 2.239504 0.000000 11 H 2.155296 4.185521 4.794860 3.836717 2.221227 12 H 1.112213 2.490478 4.119303 4.713620 4.223276 13 H 2.155297 4.184869 4.794190 4.223095 2.835203 14 H 3.369981 4.794347 4.184944 2.851396 1.761866 15 H 3.800276 4.119333 2.490508 1.767480 2.851014 16 H 1.112212 2.490874 4.119002 4.368749 3.836462 11 12 13 14 15 11 H 0.000000 12 H 2.850937 0.000000 13 H 1.761858 2.239471 0.000000 14 H 2.835060 3.837218 2.221212 0.000000 15 H 4.223301 4.370606 3.836967 2.239473 0.000000 16 H 2.239530 1.767478 2.851486 4.223119 4.713588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666508 1.330659 -0.000132 2 6 0 -0.666550 1.330637 -0.000176 3 6 0 -1.510683 0.099655 0.000252 4 6 0 -0.768803 -1.245077 -0.000091 5 6 0 0.768843 -1.245049 -0.000201 6 6 0 1.510677 0.099696 0.000290 7 1 0 1.231629 2.263402 -0.000363 8 1 0 -1.231696 2.263367 -0.000462 9 1 0 -2.184399 0.138776 0.884330 10 1 0 -1.110525 -1.826462 0.880732 11 1 0 1.110701 -1.826599 0.880465 12 1 0 2.185325 0.138840 -0.883076 13 1 0 1.110577 -1.825885 -0.881392 14 1 0 -1.110635 -1.826073 -0.881133 15 1 0 -2.185281 0.138710 -0.883150 16 1 0 2.184350 0.138792 0.884402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941769 4.4656384 2.3994699 ********************************************************************** 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) Virtual (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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05768 0.14968 0.15526 0.17291 0.17306 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241367 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241367 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877102 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865031 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877096 0.000000 0.000000 0.000000 14 H 0.000000 0.877097 0.000000 0.000000 15 H 0.000000 0.000000 0.865030 0.000000 16 H 0.000000 0.000000 0.000000 0.865017 Mulliken charges: 1 1 C -0.154541 2 C -0.154541 3 C -0.251548 4 C -0.241367 5 C -0.241367 6 C -0.251547 7 H 0.131701 8 H 0.131701 9 H 0.134983 10 H 0.122898 11 H 0.122897 12 H 0.134969 13 H 0.122904 14 H 0.122903 15 H 0.134970 16 H 0.134983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022840 2 C -0.022840 3 C 0.018405 4 C 0.004435 5 C 0.004434 6 C 0.018406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453809168722D+02 E-N=-2.488574602650D+02 KE=-2.114057805207D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|XS3015|19-Jan-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.3621688121,0.4722743696,0.0000473475|C,-0.0291115 215,0.4722188661,0.0003856277|C,0.8150938171,1.7031514968,0.0002179564 |C,0.073292031,3.0479265254,-0.0012536041|C,-1.4643537253,3.0479878941 ,-0.0018048403|C,-2.2062663126,1.7032865222,-0.0006103104|H,-1.9273448 299,-0.4604352786,0.000289364|H,0.5359805831,-0.4605441838,0.000896628 3|H,1.4885538449,1.6645930731,0.8845157659|H,0.4147962529,3.629890968, 0.8792721437|H,-1.8064301716,3.630156847,0.878367661|H,-2.8806628377,1 .6635812023,-0.8841431195|H,-1.8058002655,3.6282436036,-0.8834887584|H ,0.4154116208,3.6283024176,-0.8825927469|H,1.489942586,1.6634557559,-0 .882963666|H,-2.8801952096,1.6648323508,0.8833339911||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0027784|RMSD=8.980e-009|RMSF=1.643e-004|Dipole =0.0000042,0.1812333,0.0000022|PG=C01 [X(C6H10)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 15:56:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3621688121,0.4722743696,0.0000473475 C,0,-0.0291115215,0.4722188661,0.0003856277 C,0,0.8150938171,1.7031514968,0.0002179564 C,0,0.073292031,3.0479265254,-0.0012536041 C,0,-1.4643537253,3.0479878941,-0.0018048403 C,0,-2.2062663126,1.7032865222,-0.0006103104 H,0,-1.9273448299,-0.4604352786,0.000289364 H,0,0.5359805831,-0.4605441838,0.0008966283 H,0,1.4885538449,1.6645930731,0.8845157659 H,0,0.4147962529,3.629890968,0.8792721437 H,0,-1.8064301716,3.630156847,0.878367661 H,0,-2.8806628377,1.6635812023,-0.8841431195 H,0,-1.8058002655,3.6282436036,-0.8834887584 H,0,0.4154116208,3.6283024176,-0.8825927469 H,0,1.489942586,1.6634557559,-0.882963666 H,0,-2.8801952096,1.6648323508,0.8833339911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5358 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1122 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1122 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5376 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1093 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5358 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1093 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1093 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1122 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1122 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.4406 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2114 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.348 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4409 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.211 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.3481 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.6748 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.288 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.2906 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8798 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 108.8785 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 105.2312 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8842 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0533 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0532 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 107.9453 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 107.9443 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.1416 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.8845 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.9445 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.9446 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0539 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0538 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.1404 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 116.675 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.2891 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.2885 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 108.8783 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.8812 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 105.2307 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9941 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0375 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 123.2269 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -123.1553 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.9653 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -56.7759 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 56.8418 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0362 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 123.1543 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -123.2269 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 179.9684 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -56.8412 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 56.7776 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0272 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 123.3887 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -123.333 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -122.8572 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 0.5043 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 113.7826 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 122.914 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -113.7245 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -0.4462 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0109 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 123.426 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -123.4042 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -123.4039 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0113 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 113.181 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 123.4247 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -113.1601 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) 0.0097 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0422 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -122.927 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 122.8442 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -123.4035 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 113.7117 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -0.5171 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 123.319 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,12) 0.4342 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,16) -113.7946 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362169 0.472274 0.000047 2 6 0 -0.029112 0.472219 0.000386 3 6 0 0.815094 1.703151 0.000218 4 6 0 0.073292 3.047927 -0.001254 5 6 0 -1.464354 3.047988 -0.001805 6 6 0 -2.206266 1.703287 -0.000610 7 1 0 -1.927345 -0.460435 0.000289 8 1 0 0.535981 -0.460544 0.000897 9 1 0 1.488554 1.664593 0.884516 10 1 0 0.414796 3.629891 0.879272 11 1 0 -1.806430 3.630157 0.878368 12 1 0 -2.880663 1.663581 -0.884143 13 1 0 -1.805800 3.628244 -0.883489 14 1 0 0.415412 3.628302 -0.882593 15 1 0 1.489943 1.663456 -0.882964 16 1 0 -2.880195 1.664832 0.883334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333057 0.000000 3 C 2.501106 1.492608 0.000000 4 C 2.948649 2.577743 1.535803 0.000000 5 C 2.577740 2.948646 2.646596 1.537646 0.000000 6 C 1.492612 2.501106 3.021360 2.646591 1.535792 7 H 1.090583 2.114978 3.493147 4.038707 3.538841 8 H 2.114976 1.090585 2.181624 3.538849 4.038705 9 H 3.214114 2.122911 1.112213 2.168217 3.379202 10 H 3.728429 3.307626 2.155296 1.109339 2.155484 11 H 3.307724 3.728577 3.369998 2.155477 1.109342 12 H 2.122929 3.214511 3.800300 3.379609 2.168187 13 H 3.307202 3.728049 3.369867 2.155480 1.109346 14 H 3.728184 3.307282 2.155297 1.109342 2.155474 15 H 3.214523 2.122941 1.112208 2.168195 3.379532 16 H 2.122921 3.214126 3.799543 3.379132 2.168224 6 7 8 9 10 6 C 0.000000 7 H 2.181626 0.000000 8 H 3.493148 2.463325 0.000000 9 H 3.799558 4.118976 2.490861 0.000000 10 H 3.369862 4.794685 4.185438 2.239504 0.000000 11 H 2.155296 4.185521 4.794860 3.836717 2.221227 12 H 1.112213 2.490478 4.119303 4.713620 4.223276 13 H 2.155297 4.184869 4.794190 4.223095 2.835203 14 H 3.369981 4.794347 4.184944 2.851396 1.761866 15 H 3.800276 4.119333 2.490508 1.767480 2.851014 16 H 1.112212 2.490874 4.119002 4.368749 3.836462 11 12 13 14 15 11 H 0.000000 12 H 2.850937 0.000000 13 H 1.761858 2.239471 0.000000 14 H 2.835060 3.837218 2.221212 0.000000 15 H 4.223301 4.370606 3.836967 2.239473 0.000000 16 H 2.239530 1.767478 2.851486 4.223119 4.713588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666508 1.330659 -0.000132 2 6 0 -0.666550 1.330637 -0.000176 3 6 0 -1.510683 0.099655 0.000252 4 6 0 -0.768803 -1.245077 -0.000091 5 6 0 0.768843 -1.245049 -0.000201 6 6 0 1.510677 0.099696 0.000290 7 1 0 1.231629 2.263402 -0.000363 8 1 0 -1.231696 2.263367 -0.000462 9 1 0 -2.184399 0.138776 0.884330 10 1 0 -1.110525 -1.826462 0.880732 11 1 0 1.110701 -1.826599 0.880465 12 1 0 2.185325 0.138840 -0.883076 13 1 0 1.110577 -1.825885 -0.881392 14 1 0 -1.110635 -1.826073 -0.881133 15 1 0 -2.185281 0.138710 -0.883150 16 1 0 2.184350 0.138792 0.884402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941769 4.4656384 2.3994699 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3809168722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.277843144713E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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) Virtual (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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05768 0.14968 0.15526 0.17291 0.17306 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241367 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241367 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877102 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865031 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877096 0.000000 0.000000 0.000000 14 H 0.000000 0.877097 0.000000 0.000000 15 H 0.000000 0.000000 0.865030 0.000000 16 H 0.000000 0.000000 0.000000 0.865017 Mulliken charges: 1 1 C -0.154541 2 C -0.154541 3 C -0.251548 4 C -0.241367 5 C -0.241367 6 C -0.251547 7 H 0.131701 8 H 0.131701 9 H 0.134983 10 H 0.122898 11 H 0.122897 12 H 0.134969 13 H 0.122904 14 H 0.122903 15 H 0.134970 16 H 0.134983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022840 2 C -0.022840 3 C 0.018405 4 C 0.004435 5 C 0.004434 6 C 0.018406 APT charges: 1 1 C -0.121432 2 C -0.121431 3 C -0.295074 4 C -0.212199 5 C -0.212201 6 C -0.295072 7 H 0.138939 8 H 0.138938 9 H 0.133337 10 H 0.111538 11 H 0.111539 12 H 0.133334 13 H 0.111543 14 H 0.111544 15 H 0.133335 16 H 0.133338 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017507 2 C 0.017507 3 C -0.028401 4 C 0.010883 5 C 0.010882 6 C -0.028400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453809168722D+02 E-N=-2.488574602528D+02 KE=-2.114057805507D+01 Exact polarizability: 60.852 0.000 39.663 0.001 -0.002 28.333 Approx polarizability: 42.698 0.000 26.120 0.001 -0.002 19.773 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 --- -195.3639 -120.1784 -6.4505 -5.7493 -5.3256 -0.0011 Low frequencies --- 0.0311 0.1182 316.2408 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4638147 1.5276054 7.6778024 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 -- -195.3639 -120.1781 316.2404 Red. masses -- 1.5278 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.21 2 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.21 3 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.03 4 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 5 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 6 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.03 7 1 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.47 8 1 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.47 9 1 0.14 -0.05 0.17 -0.24 -0.01 -0.32 0.24 0.11 0.21 10 1 -0.15 -0.22 -0.34 0.01 0.13 0.15 0.03 0.02 0.05 11 1 -0.15 0.22 0.34 -0.01 0.13 0.15 0.03 -0.02 -0.05 12 1 -0.14 -0.05 -0.17 -0.24 0.01 -0.33 -0.24 0.11 -0.21 13 1 0.15 -0.22 0.34 0.01 -0.13 0.15 -0.03 0.02 -0.05 14 1 0.15 0.22 -0.34 -0.01 -0.13 0.15 -0.03 -0.02 0.05 15 1 -0.14 0.05 0.17 0.24 0.01 -0.33 -0.24 -0.11 0.21 16 1 0.14 0.05 -0.17 0.24 -0.01 -0.32 0.24 -0.11 -0.21 4 5 6 A A A Frequencies -- 485.7284 505.6070 686.4384 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2989 IR Inten -- 0.0160 0.4542 97.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.00 0.19 0.20 0.00 0.00 0.00 0.01 2 6 0.01 0.23 0.00 0.19 -0.20 0.00 0.00 0.00 0.01 3 6 0.32 -0.01 0.00 0.05 -0.15 0.00 0.00 0.00 0.04 4 6 0.04 -0.20 0.00 -0.23 -0.23 0.00 0.00 0.00 0.04 5 6 -0.04 -0.20 0.00 -0.23 0.23 0.00 0.00 0.00 0.04 6 6 -0.32 -0.01 0.00 0.05 0.15 0.00 0.00 0.00 0.04 7 1 0.17 0.11 0.00 0.05 0.27 0.00 0.00 0.00 -0.31 8 1 -0.17 0.11 0.00 0.05 -0.27 0.00 0.00 0.00 -0.31 9 1 0.32 -0.03 0.01 0.06 0.01 0.00 -0.24 0.01 -0.17 10 1 -0.08 -0.14 -0.01 -0.18 -0.28 -0.02 -0.14 -0.23 -0.19 11 1 0.08 -0.14 -0.01 -0.18 0.28 0.02 0.14 -0.23 -0.19 12 1 -0.32 -0.03 -0.01 0.06 -0.01 0.00 -0.24 -0.01 -0.17 13 1 0.08 -0.14 0.01 -0.18 0.28 -0.02 -0.14 0.23 -0.19 14 1 -0.08 -0.14 0.01 -0.18 -0.28 0.02 0.14 0.23 -0.19 15 1 0.32 -0.03 -0.01 0.06 0.01 0.00 0.24 -0.01 -0.17 16 1 -0.32 -0.03 0.01 0.06 -0.01 0.00 0.24 0.01 -0.17 7 8 9 A A A Frequencies -- 762.5026 780.1067 819.7181 Red. masses -- 1.1936 1.2851 4.9398 Frc consts -- 0.4089 0.4608 1.9556 IR Inten -- 7.7767 0.0000 0.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.14 0.27 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.14 -0.27 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.22 -0.01 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.09 0.18 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.06 0.09 -0.18 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.09 -0.22 0.01 0.00 7 1 0.00 0.00 0.51 0.00 0.00 -0.26 0.05 0.28 0.00 8 1 0.00 0.00 0.51 0.00 0.00 0.26 0.05 -0.28 0.00 9 1 0.08 0.11 0.03 0.31 -0.07 0.18 -0.25 0.04 -0.03 10 1 -0.19 -0.19 -0.16 0.02 0.24 0.13 0.11 0.21 0.03 11 1 0.19 -0.19 -0.16 0.02 -0.24 -0.13 0.11 -0.21 -0.03 12 1 0.08 -0.11 0.03 -0.31 -0.07 -0.18 -0.25 -0.04 -0.04 13 1 -0.19 0.19 -0.16 -0.02 0.24 -0.13 0.11 -0.20 0.03 14 1 0.19 0.19 -0.16 -0.02 -0.24 0.13 0.11 0.20 -0.03 15 1 -0.08 -0.11 0.03 -0.31 0.07 0.18 -0.25 0.04 0.04 16 1 -0.08 0.11 0.03 0.31 0.07 -0.18 -0.25 -0.04 0.03 10 11 12 A A A Frequencies -- 923.2147 947.3681 948.5523 Red. masses -- 4.7003 1.6171 1.3270 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7031 1.3892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 2 6 0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 0.10 3 6 0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 4 6 0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 5 6 -0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 0.06 6 6 -0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 7 1 0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 0.62 8 1 -0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 -0.62 9 1 0.19 -0.19 0.02 0.29 -0.03 0.14 -0.02 -0.15 0.01 10 1 0.21 0.17 0.01 -0.23 -0.01 -0.06 0.03 0.15 0.07 11 1 -0.21 0.17 0.01 0.23 -0.01 -0.06 0.03 -0.15 -0.07 12 1 -0.19 -0.19 -0.02 0.29 0.03 0.14 0.02 -0.15 -0.01 13 1 -0.21 0.17 -0.01 -0.23 0.01 -0.06 -0.03 0.15 -0.07 14 1 0.21 0.17 -0.01 0.23 0.01 -0.06 -0.03 -0.15 0.07 15 1 0.19 -0.19 -0.02 -0.29 0.03 0.14 0.02 0.15 0.01 16 1 -0.19 -0.19 0.02 -0.29 -0.03 0.14 -0.02 0.15 -0.01 13 14 15 A A A Frequencies -- 1002.4885 1041.7259 1051.6818 Red. masses -- 2.3134 2.2960 2.0826 Frc consts -- 1.3698 1.4680 1.3571 IR Inten -- 20.0540 11.2150 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 0.12 2 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 -0.12 3 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 0.13 4 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 -0.14 5 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 0.14 6 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 -0.13 7 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 -0.24 8 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 0.24 9 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 -0.24 -0.18 -0.10 10 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 0.12 0.26 0.12 11 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 0.12 -0.26 -0.12 12 1 0.12 0.00 0.01 0.13 -0.36 0.03 0.24 -0.18 0.10 13 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 -0.12 0.26 -0.12 14 1 -0.23 0.20 0.00 0.18 -0.09 0.01 -0.12 -0.26 0.12 15 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 0.24 0.18 -0.10 16 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 -0.24 0.18 0.10 16 17 18 A A A Frequencies -- 1149.2459 1152.5164 1185.7246 Red. masses -- 1.0547 1.0586 1.3835 Frc consts -- 0.8208 0.8285 1.1460 IR Inten -- 0.0073 0.0000 1.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.06 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 0.04 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.02 0.11 0.04 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.06 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.01 0.54 -0.33 0.00 8 1 0.00 0.00 0.08 0.00 0.00 -0.01 -0.54 -0.33 0.00 9 1 -0.02 -0.47 0.01 -0.04 0.36 -0.01 -0.01 0.19 -0.02 10 1 -0.13 0.06 0.00 -0.27 0.21 0.02 0.04 0.00 0.02 11 1 0.13 0.06 0.00 -0.27 -0.21 -0.02 -0.04 0.00 0.02 12 1 -0.02 0.47 0.01 0.04 0.36 0.01 0.01 0.19 0.02 13 1 -0.13 -0.06 0.00 0.27 0.21 -0.02 -0.04 0.00 -0.02 14 1 0.13 -0.06 0.00 0.27 -0.21 0.02 0.04 0.00 -0.02 15 1 0.02 0.47 0.01 0.04 -0.36 -0.01 -0.01 0.19 0.02 16 1 0.02 -0.47 0.01 -0.04 -0.36 0.01 0.01 0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3221 1191.6309 1204.9576 Red. masses -- 1.1463 1.1124 1.2352 Frc consts -- 0.9569 0.9307 1.0566 IR Inten -- 0.0000 0.0001 1.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.03 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.07 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.02 0.06 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 -0.06 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.07 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.29 -0.18 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.29 0.18 0.00 9 1 0.01 0.30 -0.02 0.07 -0.14 0.02 -0.08 -0.38 -0.05 10 1 0.38 -0.10 0.02 0.37 -0.29 -0.01 -0.16 0.04 -0.05 11 1 0.38 0.10 -0.02 -0.37 -0.29 -0.01 -0.16 -0.04 0.05 12 1 -0.01 0.30 0.02 0.07 0.14 0.02 -0.08 0.38 -0.05 13 1 -0.38 -0.10 -0.02 0.37 0.29 -0.01 -0.16 -0.04 -0.05 14 1 -0.38 0.10 0.02 -0.37 0.29 -0.01 -0.16 0.04 0.05 15 1 -0.01 -0.30 -0.02 -0.07 0.14 0.02 -0.08 -0.38 0.05 16 1 0.01 -0.30 0.02 -0.07 -0.14 0.02 -0.08 0.38 0.05 22 23 24 A A A Frequencies -- 1243.5346 1255.3186 1263.0492 Red. masses -- 1.0669 1.1253 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0361 34.5570 1.1687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.04 -0.02 0.00 -0.06 -0.01 0.00 -0.05 0.03 0.00 4 6 0.00 0.02 0.00 0.01 0.03 0.00 0.04 0.00 0.00 5 6 0.00 0.02 0.00 0.01 -0.03 0.00 -0.04 0.00 0.00 6 6 0.04 -0.02 0.00 -0.06 0.01 0.00 0.05 0.03 0.00 7 1 -0.10 0.06 0.00 0.03 -0.01 0.00 0.21 -0.14 0.00 8 1 0.10 0.06 0.00 0.03 0.01 0.00 -0.21 -0.14 0.00 9 1 0.25 0.16 0.20 0.35 -0.03 0.30 0.24 -0.12 0.22 10 1 0.23 -0.23 -0.07 -0.09 -0.11 -0.13 -0.29 0.09 -0.06 11 1 -0.23 -0.23 -0.07 -0.09 0.11 0.13 0.29 0.09 -0.06 12 1 -0.25 0.16 -0.21 0.35 0.03 0.30 -0.24 -0.12 -0.22 13 1 -0.23 -0.23 0.07 -0.09 0.11 -0.13 0.29 0.09 0.06 14 1 0.23 -0.23 0.07 -0.09 -0.11 0.13 -0.29 0.09 0.06 15 1 0.25 0.16 -0.21 0.35 -0.03 -0.30 0.24 -0.12 -0.22 16 1 -0.25 0.16 0.20 0.35 0.03 -0.30 -0.24 -0.12 0.22 25 26 27 A A A Frequencies -- 1270.8615 1280.2733 1307.7862 Red. masses -- 1.0817 1.0836 2.3682 Frc consts -- 1.0293 1.0465 2.3864 IR Inten -- 29.2241 23.1414 3.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.07 0.00 4 6 -0.04 -0.04 0.00 -0.02 -0.05 0.00 0.21 -0.09 0.00 5 6 -0.04 0.04 0.00 0.02 -0.05 0.00 -0.21 -0.09 0.00 6 6 -0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.07 0.00 7 1 0.06 -0.03 0.00 -0.01 0.01 0.00 0.30 -0.21 0.00 8 1 0.06 0.03 0.00 0.01 0.01 0.00 -0.30 -0.21 0.00 9 1 0.14 -0.10 0.12 0.12 -0.03 0.10 -0.12 0.34 -0.09 10 1 0.13 0.32 0.29 0.21 0.30 0.30 0.10 0.00 0.04 11 1 0.13 -0.32 -0.29 -0.21 0.30 0.30 -0.10 0.00 0.04 12 1 0.14 0.10 0.12 -0.12 -0.03 -0.10 0.12 0.34 0.09 13 1 0.13 -0.32 0.29 -0.21 0.30 -0.30 -0.10 0.00 -0.04 14 1 0.13 0.32 -0.29 0.21 0.30 -0.30 0.10 0.00 -0.04 15 1 0.14 -0.10 -0.12 0.12 -0.03 -0.10 -0.12 0.34 0.09 16 1 0.14 0.10 -0.12 -0.12 -0.03 0.10 0.12 0.34 -0.09 28 29 30 A A A Frequencies -- 1324.6136 1342.8660 1367.7748 Red. masses -- 2.0601 1.5094 1.7743 Frc consts -- 2.1297 1.6037 1.9557 IR Inten -- 6.7783 7.5854 26.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.08 -0.09 0.00 -0.01 -0.05 0.00 2 6 0.02 -0.03 0.00 0.08 0.09 0.00 0.01 -0.05 0.00 3 6 -0.02 0.18 0.00 -0.02 -0.01 0.00 0.02 0.17 0.00 4 6 0.06 -0.10 0.00 -0.07 0.06 0.00 -0.04 -0.02 0.00 5 6 0.06 0.10 0.00 -0.07 -0.06 0.00 0.04 -0.02 0.00 6 6 -0.02 -0.18 0.00 -0.02 0.01 0.00 -0.02 0.17 0.00 7 1 -0.26 0.18 0.00 -0.41 0.24 0.00 0.22 -0.18 0.00 8 1 -0.26 -0.18 0.00 -0.41 -0.24 0.00 -0.22 -0.18 0.00 9 1 -0.03 -0.35 0.00 -0.01 -0.19 0.01 -0.01 -0.31 0.00 10 1 -0.22 0.04 -0.04 0.27 -0.13 0.01 0.24 -0.19 -0.03 11 1 -0.22 -0.04 0.04 0.27 0.13 -0.01 -0.24 -0.19 -0.03 12 1 -0.03 0.35 0.00 -0.01 0.19 0.01 0.01 -0.31 0.00 13 1 -0.22 -0.04 -0.04 0.27 0.13 0.02 -0.24 -0.19 0.03 14 1 -0.22 0.04 0.04 0.27 -0.13 -0.02 0.24 -0.19 0.03 15 1 -0.03 -0.35 0.00 -0.01 -0.19 -0.01 -0.01 -0.31 0.00 16 1 -0.03 0.35 0.00 -0.01 0.19 -0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.2184 1827.6159 2643.8297 Red. masses -- 1.9616 9.3343 1.0742 Frc consts -- 2.2017 18.3698 4.4240 IR Inten -- 1.2573 1.0037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.00 0.61 -0.08 0.00 0.00 0.00 0.00 2 6 0.08 0.12 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 3 6 -0.06 -0.11 0.00 0.06 0.04 0.00 0.00 0.00 -0.03 4 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 5 6 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 6 6 -0.06 0.11 0.00 -0.06 0.04 0.00 0.00 0.00 0.03 7 1 -0.29 0.15 0.00 0.10 0.22 0.00 0.00 0.00 0.00 8 1 -0.29 -0.15 0.00 -0.10 0.22 0.00 0.00 0.00 0.00 9 1 -0.03 0.16 -0.01 0.03 0.15 0.07 -0.18 0.01 0.21 10 1 -0.32 0.21 0.01 0.02 -0.02 0.00 0.13 0.23 -0.32 11 1 -0.32 -0.21 -0.01 -0.02 -0.02 0.00 0.13 -0.23 0.32 12 1 -0.03 -0.16 -0.01 -0.03 0.15 -0.07 0.18 0.01 -0.21 13 1 -0.32 -0.21 0.01 -0.02 -0.02 0.00 -0.13 0.23 0.32 14 1 -0.32 0.21 -0.01 0.02 -0.02 0.00 -0.13 -0.23 -0.32 15 1 -0.03 0.16 0.01 0.03 0.15 -0.07 0.18 -0.01 0.21 16 1 -0.03 -0.16 0.01 -0.03 0.15 0.07 -0.18 -0.01 -0.21 34 35 36 A A A Frequencies -- 2654.1440 2668.8902 2682.9399 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4800 4.5609 4.6404 IR Inten -- 15.2115 0.0000 111.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 5 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 -0.01 -0.33 -0.27 0.01 0.31 0.16 -0.01 -0.18 10 1 -0.08 -0.13 0.19 -0.09 -0.16 0.21 0.14 0.24 -0.33 11 1 0.08 -0.13 0.19 -0.09 0.16 -0.21 -0.14 0.24 -0.33 12 1 0.28 0.01 -0.33 0.27 0.01 -0.31 0.16 0.01 -0.18 13 1 -0.08 0.13 0.19 0.09 -0.16 -0.21 0.14 -0.24 -0.33 14 1 0.08 0.13 0.19 0.09 0.16 0.21 -0.14 -0.24 -0.33 15 1 -0.28 0.01 -0.33 0.27 -0.01 0.31 -0.16 0.01 -0.18 16 1 -0.28 -0.01 -0.33 -0.27 -0.01 -0.31 -0.16 -0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3669 2732.1976 2733.5788 Red. masses -- 1.0526 1.0505 1.0474 Frc consts -- 4.6232 4.6204 4.6115 IR Inten -- 16.0437 1.1869 43.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 4 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.03 0.00 5 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.03 0.00 6 6 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 7 1 0.05 0.08 0.00 0.05 0.08 0.00 0.01 0.02 0.00 8 1 0.05 -0.08 0.00 -0.05 0.08 0.00 0.01 -0.02 0.00 9 1 -0.25 0.01 0.34 0.27 -0.01 -0.37 -0.15 0.01 0.21 10 1 0.08 0.13 -0.21 -0.05 -0.09 0.15 -0.13 -0.22 0.35 11 1 0.08 -0.13 0.21 0.05 -0.09 0.15 -0.13 0.22 -0.35 12 1 -0.25 -0.01 0.34 -0.27 -0.01 0.37 -0.15 -0.01 0.21 13 1 0.08 -0.13 -0.21 0.05 -0.09 -0.15 -0.13 0.22 0.35 14 1 0.08 0.13 0.21 -0.05 -0.09 -0.15 -0.13 -0.22 -0.35 15 1 -0.25 0.01 -0.34 0.27 -0.01 0.37 -0.15 0.01 -0.21 16 1 -0.25 -0.01 -0.34 -0.27 -0.01 -0.37 -0.15 -0.01 -0.21 40 41 42 A A A Frequencies -- 2736.9422 2742.8711 2756.6375 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6071 4.7264 4.8192 IR Inten -- 29.8323 81.1370 48.6425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 2 6 0.00 0.01 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.04 -0.06 0.00 0.37 0.59 0.00 0.37 0.59 0.00 8 1 0.04 -0.06 0.00 0.37 -0.59 0.00 -0.37 0.59 0.00 9 1 -0.10 0.00 0.14 0.04 0.00 -0.05 -0.05 0.00 0.06 10 1 -0.14 -0.24 0.38 -0.01 -0.01 0.02 -0.01 -0.01 0.02 11 1 0.14 -0.23 0.38 -0.01 0.01 -0.02 0.01 -0.01 0.02 12 1 0.10 0.00 -0.14 0.04 0.00 -0.05 0.05 0.00 -0.06 13 1 0.14 -0.23 -0.38 -0.01 0.01 0.02 0.01 -0.01 -0.02 14 1 -0.14 -0.24 -0.38 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 15 1 -0.10 0.00 -0.14 0.04 0.00 0.05 -0.05 0.00 -0.06 16 1 0.10 0.00 0.14 0.04 0.00 0.05 0.05 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 392.83232 404.13958 752.14163 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59418 4.46564 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.4 (Joules/Mol) 84.76228 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.00 698.85 727.45 987.63 1097.07 (Kelvin) 1122.40 1179.39 1328.30 1363.05 1364.75 1442.36 1498.81 1513.13 1653.51 1658.21 1705.99 1712.61 1714.49 1733.66 1789.17 1806.12 1817.24 1828.48 1842.03 1881.61 1905.82 1932.08 1967.92 1985.82 2629.53 3803.88 3818.72 3839.93 3860.15 3928.38 3931.02 3933.01 3937.84 3946.37 3966.18 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.329 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504686D-49 -49.296979 -113.510489 Total V=0 0.682547D+13 12.834133 29.551683 Vib (Bot) 0.139591D-61 -61.855142 -142.426727 Vib (Bot) 1 0.595759D+00 -0.224929 -0.517919 Vib (Bot) 2 0.342625D+00 -0.465180 -1.071117 Vib (Bot) 3 0.323440D+00 -0.490206 -1.128742 Vib (V=0) 0.188786D+01 0.275970 0.635444 Vib (V=0) 1 0.127777D+01 0.106453 0.245118 Vib (V=0) 2 0.110613D+01 0.043806 0.100866 Vib (V=0) 3 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123699D+06 5.092366 11.725605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062944 -0.000099796 -0.000000118 2 6 -0.000063560 -0.000103660 0.000001404 3 6 0.000560717 -0.000068730 0.000001124 4 6 0.000134327 0.000422088 -0.000000640 5 6 -0.000132847 0.000429687 -0.000002627 6 6 -0.000563464 -0.000075999 0.000000494 7 1 -0.000068179 0.000008539 -0.000001754 8 1 0.000068131 0.000009273 -0.000001129 9 1 -0.000172040 0.000007759 0.000000825 10 1 -0.000073519 -0.000137443 0.000004500 11 1 0.000073091 -0.000138163 0.000003851 12 1 0.000170122 0.000008727 0.000000758 13 1 0.000075470 -0.000140191 -0.000003817 14 1 -0.000074535 -0.000137993 -0.000003784 15 1 -0.000170146 0.000007758 -0.000000697 16 1 0.000173489 0.000008144 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563464 RMS 0.000164294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181020 RMS 0.000058982 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00167 -0.00111 0.00565 0.01631 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03170 Eigenvalues --- 0.03365 0.03381 0.03581 0.07204 0.07396 Eigenvalues --- 0.07755 0.08252 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10999 0.11037 0.13651 0.15341 Eigenvalues --- 0.15746 0.24581 0.24768 0.25163 0.25178 Eigenvalues --- 0.25189 0.25231 0.25806 0.27169 0.27282 Eigenvalues --- 0.27903 0.34732 0.36840 0.37374 0.40265 Eigenvalues --- 0.43994 0.73647 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D26 D28 D32 D29 D27 1 -0.24496 -0.23376 -0.23375 -0.23375 -0.23375 D34 D31 D33 D30 D17 1 -0.22255 -0.22254 -0.22253 -0.22253 0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D5 D11 D7 D12 D13 1 -0.19340 0.19339 -0.18869 0.18869 0.18867 D6 D43 D22 D40 D42 1 -0.18867 0.18261 -0.18260 0.18260 0.18260 Angle between quadratic step and forces= 47.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074455 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51911 0.00012 0.00000 -0.00002 -0.00002 2.51909 R2 2.82063 0.00014 0.00000 0.00057 0.00057 2.82120 R3 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 R4 2.82062 0.00014 0.00000 0.00058 0.00058 2.82120 R5 2.06091 0.00003 0.00000 0.00008 0.00008 2.06099 R6 2.90225 0.00018 0.00000 0.00096 0.00096 2.90321 R7 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R8 2.10177 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R9 2.90573 0.00009 0.00000 0.00053 0.00053 2.90626 R10 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09583 R11 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09584 R12 2.90223 0.00018 0.00000 0.00098 0.00098 2.90321 R13 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09584 R14 2.09636 -0.00009 0.00000 -0.00053 -0.00053 2.09583 R15 2.10178 -0.00010 0.00000 -0.00060 -0.00060 2.10118 R16 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10118 A1 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A2 2.11554 0.00006 0.00000 0.00053 0.00053 2.11607 A3 1.99575 -0.00007 0.00000 -0.00077 -0.00077 1.99498 A4 2.17190 0.00001 0.00000 0.00023 0.00023 2.17214 A5 2.11553 0.00006 0.00000 0.00054 0.00054 2.11607 A6 1.99575 -0.00007 0.00000 -0.00077 -0.00077 1.99498 A7 2.03636 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A8 1.88998 -0.00001 0.00000 -0.00047 -0.00047 1.88951 A9 1.89003 -0.00001 0.00000 -0.00045 -0.00045 1.88957 A10 1.90031 -0.00002 0.00000 -0.00053 -0.00053 1.89978 A11 1.90029 -0.00002 0.00000 -0.00057 -0.00057 1.89972 A12 1.83663 0.00008 0.00000 0.00265 0.00265 1.83928 A13 2.07492 0.00001 0.00000 0.00005 0.00005 2.07498 A14 1.88589 -0.00002 0.00000 -0.00061 -0.00061 1.88527 A15 1.88588 -0.00002 0.00000 -0.00062 -0.00062 1.88527 A16 1.88400 -0.00001 0.00000 -0.00040 -0.00040 1.88360 A17 1.88398 -0.00001 0.00000 -0.00041 -0.00041 1.88358 A18 1.83507 0.00007 0.00000 0.00233 0.00233 1.83740 A19 2.07493 0.00001 0.00000 0.00005 0.00005 2.07498 A20 1.88399 -0.00001 0.00000 -0.00041 -0.00041 1.88358 A21 1.88399 -0.00001 0.00000 -0.00039 -0.00039 1.88359 A22 1.88590 -0.00002 0.00000 -0.00064 -0.00064 1.88526 A23 1.88589 -0.00002 0.00000 -0.00061 -0.00061 1.88528 A24 1.83505 0.00007 0.00000 0.00235 0.00235 1.83740 A25 2.03636 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A26 1.89000 -0.00001 0.00000 -0.00043 -0.00043 1.88957 A27 1.88999 -0.00001 0.00000 -0.00047 -0.00047 1.88952 A28 1.90028 -0.00002 0.00000 -0.00058 -0.00058 1.89970 A29 1.90034 -0.00002 0.00000 -0.00054 -0.00054 1.89980 A30 1.83662 0.00008 0.00000 0.00266 0.00266 1.83928 D1 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D2 3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14150 D3 -3.14149 0.00000 0.00000 0.00003 0.00003 -3.14146 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00065 0.00000 0.00000 0.00071 0.00071 0.00136 D6 2.15072 -0.00004 0.00000 -0.00063 -0.00063 2.15009 D7 -2.14947 0.00005 0.00000 0.00202 0.00202 -2.14744 D8 -3.14099 0.00000 0.00000 0.00066 0.00066 -3.14033 D9 -0.99093 -0.00004 0.00000 -0.00068 -0.00068 -0.99161 D10 0.99208 0.00005 0.00000 0.00197 0.00197 0.99405 D11 -0.00063 0.00000 0.00000 -0.00059 -0.00059 -0.00122 D12 2.14945 -0.00004 0.00000 -0.00188 -0.00188 2.14757 D13 -2.15071 0.00004 0.00000 0.00075 0.00075 -2.14996 D14 3.14104 0.00000 0.00000 -0.00056 -0.00056 3.14048 D15 -0.99207 -0.00004 0.00000 -0.00185 -0.00185 -0.99392 D16 0.99096 0.00004 0.00000 0.00078 0.00078 0.99174 D17 0.00047 0.00000 0.00000 0.00048 0.00048 0.00095 D18 2.15354 -0.00003 0.00000 -0.00057 -0.00057 2.15297 D19 -2.15257 0.00003 0.00000 0.00154 0.00154 -2.15103 D20 -2.14426 0.00004 0.00000 0.00175 0.00175 -2.14252 D21 0.00880 0.00001 0.00000 0.00070 0.00070 0.00950 D22 1.98588 0.00007 0.00000 0.00280 0.00280 1.98868 D23 2.14525 -0.00004 0.00000 -0.00081 -0.00081 2.14445 D24 -1.98487 -0.00007 0.00000 -0.00185 -0.00185 -1.98672 D25 -0.00779 -0.00001 0.00000 0.00025 0.00025 -0.00754 D26 0.00019 0.00000 0.00000 0.00017 0.00017 0.00036 D27 2.15419 -0.00003 0.00000 -0.00102 -0.00102 2.15317 D28 -2.15381 0.00003 0.00000 0.00132 0.00132 -2.15249 D29 -2.15380 0.00003 0.00000 0.00132 0.00132 -2.15248 D30 0.00020 0.00000 0.00000 0.00013 0.00013 0.00033 D31 1.97538 0.00007 0.00000 0.00247 0.00247 1.97785 D32 2.15417 -0.00003 0.00000 -0.00099 -0.00099 2.15318 D33 -1.97502 -0.00007 0.00000 -0.00218 -0.00218 -1.97719 D34 0.00017 0.00000 0.00000 0.00016 0.00016 0.00033 D35 -0.00074 0.00000 0.00000 -0.00074 -0.00074 -0.00148 D36 -2.14548 0.00004 0.00000 0.00053 0.00053 -2.14495 D37 2.14404 -0.00004 0.00000 -0.00203 -0.00203 2.14201 D38 -2.15380 0.00003 0.00000 0.00033 0.00033 -2.15346 D39 1.98464 0.00007 0.00000 0.00160 0.00160 1.98625 D40 -0.00902 -0.00001 0.00000 -0.00095 -0.00095 -0.00997 D41 2.15232 -0.00003 0.00000 -0.00178 -0.00178 2.15054 D42 0.00758 0.00001 0.00000 -0.00051 -0.00051 0.00707 D43 -1.98609 -0.00007 0.00000 -0.00307 -0.00307 -1.98915 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 15:56:49 2018.