Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1268. 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 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\1\product_pm6.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 -1.87311 1.79758 0. H -1.07209 2.17109 0.66433 H -1.61647 2.15383 -1.01693 C -1.87212 0.25668 0.0001 H -1.6149 -0.09936 -1.01676 H -1.0707 -0.11572 0.66457 C -4.37939 1.69447 -0.16443 H -5.18983 2.29144 -0.56721 C -3.21144 2.43478 0.41914 H -3.22546 3.50076 0.12407 H -3.29822 2.4217 1.52691 C -4.37855 0.35664 -0.16443 H -5.18823 -0.24136 -0.56721 C -3.20968 -0.3822 0.41915 H -3.29652 -0.36926 1.52693 H -3.22234 -1.44819 0.12406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,9) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,14) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0842 estimate D2E/DX2 ! ! R9 R(7,9) 1.5009 estimate D2E/DX2 ! ! R10 R(7,12) 1.3378 estimate D2E/DX2 ! ! R11 R(9,10) 1.1062 estimate D2E/DX2 ! ! R12 R(9,11) 1.1112 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9693 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7132 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.0389 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7554 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.5461 estimate D2E/DX2 ! ! A6 A(4,1,9) 114.4689 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7552 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7132 estimate D2E/DX2 ! ! A9 A(1,4,14) 114.4695 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9692 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.5462 estimate D2E/DX2 ! ! A12 A(6,4,14) 109.0385 estimate D2E/DX2 ! ! A13 A(8,7,9) 117.036 estimate D2E/DX2 ! ! A14 A(8,7,12) 123.4423 estimate D2E/DX2 ! ! A15 A(9,7,12) 119.5216 estimate D2E/DX2 ! ! A16 A(1,9,7) 111.485 estimate D2E/DX2 ! ! A17 A(1,9,10) 109.6982 estimate D2E/DX2 ! ! A18 A(1,9,11) 109.5253 estimate D2E/DX2 ! ! A19 A(7,9,10) 111.2078 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.7247 estimate D2E/DX2 ! ! A21 A(10,9,11) 106.0379 estimate D2E/DX2 ! ! A22 A(7,12,13) 123.4422 estimate D2E/DX2 ! ! A23 A(7,12,14) 119.5219 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0358 estimate D2E/DX2 ! ! A25 A(4,14,12) 111.4865 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.5249 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.6979 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7242 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2075 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0378 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.4801 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0067 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 122.9473 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.007 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.4938 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -121.5657 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 121.5792 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -122.9339 estimate D2E/DX2 ! ! D9 D(9,1,4,14) 0.0066 estimate D2E/DX2 ! ! D10 D(2,1,9,7) -163.7619 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 72.6067 estimate D2E/DX2 ! ! D12 D(2,1,9,11) -43.3893 estimate D2E/DX2 ! ! D13 D(3,1,9,7) 81.2292 estimate D2E/DX2 ! ! D14 D(3,1,9,10) -42.4022 estimate D2E/DX2 ! ! D15 D(3,1,9,11) -158.3982 estimate D2E/DX2 ! ! D16 D(4,1,9,7) -40.4578 estimate D2E/DX2 ! ! D17 D(4,1,9,10) -164.0892 estimate D2E/DX2 ! ! D18 D(4,1,9,11) 79.9148 estimate D2E/DX2 ! ! D19 D(1,4,14,12) 40.4483 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -79.9245 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 164.0801 estimate D2E/DX2 ! ! D22 D(5,4,14,12) -81.2389 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 158.3883 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 42.3929 estimate D2E/DX2 ! ! D25 D(6,4,14,12) 163.7525 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 43.3797 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -72.6157 estimate D2E/DX2 ! ! D28 D(8,7,9,1) -137.3562 estimate D2E/DX2 ! ! D29 D(8,7,9,10) -14.5852 estimate D2E/DX2 ! ! D30 D(8,7,9,11) 101.8019 estimate D2E/DX2 ! ! D31 D(12,7,9,1) 42.7399 estimate D2E/DX2 ! ! D32 D(12,7,9,10) 165.5109 estimate D2E/DX2 ! ! D33 D(12,7,9,11) -78.1021 estimate D2E/DX2 ! ! D34 D(8,7,12,13) 0.0 estimate D2E/DX2 ! ! D35 D(8,7,12,14) -179.8965 estimate D2E/DX2 ! ! D36 D(9,7,12,13) 179.8974 estimate D2E/DX2 ! ! D37 D(9,7,12,14) 0.001 estimate D2E/DX2 ! ! D38 D(7,12,14,4) -42.7383 estimate D2E/DX2 ! ! D39 D(7,12,14,15) 78.1038 estimate D2E/DX2 ! ! D40 D(7,12,14,16) -165.5098 estimate D2E/DX2 ! ! D41 D(13,12,14,4) 137.3587 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -101.7992 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 14.5872 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 -1.873112 1.797583 0.000000 2 1 0 -1.072093 2.171090 0.664332 3 1 0 -1.616470 2.153832 -1.016929 4 6 0 -1.872122 0.256677 0.000095 5 1 0 -1.614898 -0.099363 -1.016760 6 1 0 -1.070702 -0.115718 0.664567 7 6 0 -4.379392 1.694472 -0.164431 8 1 0 -5.189835 2.291442 -0.567209 9 6 0 -3.211445 2.434783 0.419135 10 1 0 -3.225465 3.500760 0.124068 11 1 0 -3.298224 2.421701 1.526910 12 6 0 -4.378546 0.356635 -0.164431 13 1 0 -5.188235 -0.241358 -0.567209 14 6 0 -3.209678 -0.382205 0.419153 15 1 0 -3.296517 -0.369257 1.526926 16 1 0 -3.222345 -1.448194 0.124064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178585 2.167693 0.000000 5 H 2.167690 2.876745 2.253196 1.107665 0.000000 6 H 2.178585 2.286808 2.876830 1.105656 1.767280 7 C 2.513784 3.442708 2.927713 2.894948 3.403929 8 H 3.400923 4.299648 3.604181 3.933106 4.324144 9 C 1.540400 2.169443 2.164523 2.591047 3.321544 10 H 2.178317 2.587841 2.388505 3.517241 4.105642 11 H 2.179890 2.400522 3.061236 3.008697 3.957222 12 C 2.894921 3.861570 3.403782 2.513806 2.927823 13 H 3.933071 4.927395 4.323967 3.400953 3.604302 14 C 2.591056 3.338967 3.321465 1.540401 2.164525 15 H 3.008784 3.485039 3.957238 2.179887 3.061213 16 H 3.517228 4.244372 4.105520 2.178315 2.388454 6 7 8 9 10 6 H 0.000000 7 C 3.861535 0.000000 8 H 4.927367 1.084168 0.000000 9 C 3.338873 1.500903 2.215276 0.000000 10 H 4.244297 2.162743 2.408124 1.106150 0.000000 11 H 3.484822 2.135046 2.824977 1.111246 1.771335 12 C 3.442701 1.337837 2.136328 2.453849 3.361302 13 H 4.299667 2.136327 2.532801 3.470202 4.281796 14 C 2.169438 2.453852 3.470205 2.816989 3.894193 15 H 2.400458 2.879633 3.879352 3.016136 4.117049 16 H 2.587896 3.361300 4.281793 3.894187 4.948955 11 12 13 14 15 11 H 0.000000 12 C 2.879623 0.000000 13 H 3.879350 1.084169 0.000000 14 C 3.016099 1.500902 2.215273 0.000000 15 H 2.790959 2.135040 2.824952 1.111247 0.000000 16 H 4.117016 2.162739 2.408119 1.106151 1.771335 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 0.770302 -1.212331 -0.181037 2 1 0 1.143186 -2.056923 0.427319 3 1 0 1.126383 -1.399546 -1.213064 4 6 0 -0.770605 -1.212160 -0.180971 5 1 0 -1.126812 -1.399423 -1.212945 6 1 0 -1.143623 -2.056599 0.427517 7 6 0 0.669089 1.299407 -0.174778 8 1 0 1.266681 2.134895 -0.521569 9 6 0 1.408502 0.093946 0.328056 10 1 0 2.474497 0.127179 0.034597 11 1 0 1.395456 0.105259 1.439167 12 6 0 -0.668749 1.299574 -0.174802 13 1 0 -1.266119 2.135212 -0.521614 14 6 0 -1.408487 0.094310 0.328024 15 1 0 -1.395502 0.105664 1.439137 16 1 0 -2.474458 0.127806 0.034505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174229 4.6014118 2.5921808 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 146.5308493589 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=895192. 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) = -0.175967210066E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122246 7 C -0.156310 8 H 0.134608 9 C -0.254887 10 H 0.128597 11 H 0.140913 12 C -0.156308 13 H 0.134608 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007078 7 C -0.021702 9 C 0.014622 12 C -0.021700 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308493589D+02 E-N=-2.511307910383D+02 KE=-2.116453062698D+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 -0.000001368 0.000068377 0.000116045 2 1 -0.000052251 -0.000013531 -0.000005198 3 1 0.000008348 -0.000016672 0.000080460 4 6 -0.000001287 -0.000068153 0.000115458 5 1 0.000008357 0.000016707 0.000080491 6 1 -0.000051966 0.000013387 -0.000004950 7 6 -0.000011100 0.000093634 0.000175279 8 1 0.000055130 -0.000036388 0.000072254 9 6 -0.000016631 0.000211132 -0.000190007 10 1 0.000001870 -0.000219729 -0.000015116 11 1 0.000015883 0.000075229 -0.000233790 12 6 -0.000011257 -0.000093288 0.000175591 13 1 0.000055105 0.000036468 0.000072196 14 6 -0.000016367 -0.000211899 -0.000189789 15 1 0.000015856 -0.000075210 -0.000233949 16 1 0.000001678 0.000219937 -0.000014975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233949 RMS 0.000105526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235334 RMS 0.000076841 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73793287D-05 EMin= 2.82118056D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572702 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R6 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R7 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R10 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R11 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R12 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R13 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R14 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R15 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A4 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A5 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A6 1.99786 0.00002 0.00000 0.00198 0.00197 1.99983 A7 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A8 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A9 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A12 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A13 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A14 2.15448 0.00000 0.00000 -0.00099 -0.00098 2.15349 A15 2.08605 0.00003 0.00000 0.00217 0.00216 2.08820 A16 1.94578 0.00007 0.00000 0.00220 0.00219 1.94797 A17 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A20 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A21 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A22 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A23 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A24 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A25 1.94581 0.00007 0.00000 0.00220 0.00219 1.94799 A26 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A27 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A28 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A29 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 D1 -2.01551 0.00000 0.00000 0.00092 0.00092 -2.01459 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D3 2.14583 0.00002 0.00000 0.00036 0.00036 2.14619 D4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D5 2.01575 0.00000 0.00000 -0.00092 -0.00091 2.01483 D6 -2.12172 0.00002 0.00000 -0.00056 -0.00056 -2.12228 D7 2.12196 -0.00002 0.00000 0.00056 0.00056 2.12252 D8 -2.14560 -0.00002 0.00000 -0.00035 -0.00035 -2.14596 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -2.85818 0.00008 0.00000 0.00770 0.00771 -2.85048 D11 1.26723 0.00000 0.00000 0.00717 0.00717 1.27440 D12 -0.75729 0.00001 0.00000 0.00820 0.00820 -0.74909 D13 1.41772 0.00008 0.00000 0.00867 0.00867 1.42639 D14 -0.74006 0.00001 0.00000 0.00814 0.00814 -0.73192 D15 -2.76457 0.00002 0.00000 0.00916 0.00916 -2.75541 D16 -0.70612 0.00015 0.00000 0.00826 0.00827 -0.69786 D17 -2.86390 0.00007 0.00000 0.00773 0.00773 -2.85616 D18 1.39478 0.00008 0.00000 0.00876 0.00876 1.40353 D19 0.70596 -0.00015 0.00000 -0.00827 -0.00827 0.69769 D20 -1.39495 -0.00008 0.00000 -0.00876 -0.00876 -1.40370 D21 2.86374 -0.00007 0.00000 -0.00773 -0.00773 2.85600 D22 -1.41789 -0.00008 0.00000 -0.00867 -0.00868 -1.42656 D23 2.76440 -0.00002 0.00000 -0.00917 -0.00916 2.75524 D24 0.73990 -0.00001 0.00000 -0.00814 -0.00814 0.73176 D25 2.85802 -0.00008 0.00000 -0.00771 -0.00771 2.85031 D26 0.75712 -0.00001 0.00000 -0.00820 -0.00820 0.74892 D27 -1.26738 0.00000 0.00000 -0.00717 -0.00717 -1.27456 D28 -2.39732 -0.00010 0.00000 -0.00650 -0.00650 -2.40382 D29 -0.25456 -0.00001 0.00000 -0.00577 -0.00577 -0.26033 D30 1.77678 -0.00003 0.00000 -0.00684 -0.00684 1.76994 D31 0.74595 -0.00015 0.00000 -0.00865 -0.00866 0.73730 D32 2.88871 -0.00007 0.00000 -0.00792 -0.00792 2.88079 D33 -1.36314 -0.00009 0.00000 -0.00899 -0.00899 -1.37213 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.13979 -0.00006 0.00000 -0.00230 -0.00230 3.14110 D36 3.13980 0.00006 0.00000 0.00230 0.00230 -3.14108 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -0.74592 0.00015 0.00000 0.00866 0.00866 -0.73727 D39 1.36317 0.00009 0.00000 0.00900 0.00900 1.37216 D40 -2.88869 0.00007 0.00000 0.00792 0.00792 -2.88077 D41 2.39736 0.00010 0.00000 0.00650 0.00650 2.40386 D42 -1.77673 0.00003 0.00000 0.00684 0.00684 -1.76989 D43 0.25459 0.00001 0.00000 0.00577 0.00577 0.26036 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021721 0.001800 NO RMS Displacement 0.005724 0.001200 NO Predicted change in Energy=-8.761719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872806 1.797650 0.001573 2 1 0 -1.073810 2.170869 0.668377 3 1 0 -1.612095 2.153278 -1.014402 4 6 0 -1.871816 0.256611 0.001669 5 1 0 -1.610522 -0.098804 -1.014231 6 1 0 -1.072419 -0.115498 0.668613 7 6 0 -4.380835 1.694513 -0.160560 8 1 0 -5.193018 2.290519 -0.560901 9 6 0 -3.211240 2.437549 0.415715 10 1 0 -3.225100 3.500987 0.112828 11 1 0 -3.297138 2.433195 1.523243 12 6 0 -4.379990 0.356593 -0.160559 13 1 0 -5.191420 -0.240437 -0.560900 14 6 0 -3.209470 -0.384972 0.415733 15 1 0 -3.295417 -0.380751 1.523258 16 1 0 -3.221980 -1.448420 0.112823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105583 0.000000 3 H 1.107541 1.766862 0.000000 4 C 1.541040 2.178462 2.167303 0.000000 5 H 2.167300 2.875873 2.252083 1.107541 0.000000 6 H 2.178462 2.286367 2.875958 1.105584 1.766861 7 C 2.515379 3.442451 2.933502 2.896387 3.408721 8 H 3.403395 4.300385 3.612133 3.934926 4.329971 9 C 1.540256 2.168771 2.164096 2.592679 3.322670 10 H 2.177713 2.589575 2.385110 3.517060 4.103123 11 H 2.179017 2.396414 3.058981 3.014009 3.961624 12 C 2.896360 3.861290 3.408573 2.515402 2.933615 13 H 3.934891 4.927497 4.329793 3.403426 3.612257 14 C 2.592689 3.340239 3.322590 1.540258 2.164099 15 H 3.014097 3.489574 3.961641 2.179015 3.058957 16 H 3.517046 4.245295 4.102998 2.177711 2.385060 6 7 8 9 10 6 H 0.000000 7 C 3.861254 0.000000 8 H 4.927469 1.084037 0.000000 9 C 3.340144 1.500716 2.214235 0.000000 10 H 4.245220 2.161900 2.406625 1.105817 0.000000 11 H 3.489355 2.134302 2.821059 1.110862 1.770491 12 C 3.442444 1.337920 2.135733 2.455289 3.360911 13 H 4.300405 2.135732 2.530956 3.470807 4.280020 14 C 2.168767 2.455293 3.470810 2.822522 3.897777 15 H 2.396351 2.884458 3.883335 3.029283 4.130635 16 H 2.589632 3.360910 4.280019 3.897771 4.949408 11 12 13 14 15 11 H 0.000000 12 C 2.884447 0.000000 13 H 3.883332 1.084037 0.000000 14 C 3.029246 1.500715 2.214233 0.000000 15 H 2.813947 2.134295 2.821034 1.110863 0.000000 16 H 4.130602 2.161897 2.406620 1.105818 1.770491 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 0.770374 -1.213062 -0.178921 2 1 0 1.142975 -2.055288 0.432747 3 1 0 1.125833 -1.405267 -1.210111 4 6 0 -0.770666 -1.212899 -0.178855 5 1 0 -1.126250 -1.405157 -1.209992 6 1 0 -1.143391 -2.054975 0.432945 7 6 0 0.669124 1.300270 -0.172364 8 1 0 1.265750 2.137042 -0.517309 9 6 0 1.411267 0.094079 0.324098 10 1 0 2.474723 0.127437 0.022798 11 1 0 1.406949 0.105456 1.434894 12 6 0 -0.668796 1.300431 -0.172387 13 1 0 -1.265206 2.137348 -0.517354 14 6 0 -1.411254 0.094431 0.324066 15 1 0 -1.406998 0.105852 1.434862 16 1 0 -2.474685 0.128040 0.022705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128039 4.6016610 2.5870804 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 146.5042622903 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: "H:\Labs\Year 3\Computational\Exercises\1\product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177223720371E-02 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 0.9999 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 -0.000045780 -0.000075740 0.000031877 2 1 0.000013141 -0.000024271 0.000039595 3 1 0.000019713 -0.000005524 -0.000014279 4 6 -0.000046001 0.000075684 0.000031720 5 1 0.000019686 0.000005542 -0.000014191 6 1 0.000013123 0.000024261 0.000039666 7 6 0.000186102 -0.000175171 -0.000031837 8 1 -0.000098478 0.000024682 0.000100856 9 6 -0.000043758 -0.000104966 -0.000047199 10 1 0.000004759 -0.000014908 -0.000086199 11 1 -0.000035498 0.000047810 0.000007206 12 6 0.000185995 0.000175419 -0.000031856 13 1 -0.000098438 -0.000024832 0.000100878 14 6 -0.000043877 0.000104797 -0.000047200 15 1 -0.000035449 -0.000047858 0.000007156 16 1 0.000004759 0.000015073 -0.000086193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186102 RMS 0.000072187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200792 RMS 0.000042679 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.76D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3248D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36080 0.56127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.94983373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81819 -0.81819 Iteration 1 RMS(Cart)= 0.00791045 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00003833 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R6 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R7 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R10 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R11 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R12 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R13 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R14 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R15 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R16 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A3 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A4 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A7 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A8 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A9 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A12 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A13 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A14 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A15 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A16 1.94797 0.00005 0.00179 0.00102 0.00277 1.95074 A17 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.94035 -0.00002 -0.00049 -0.00092 -0.00140 1.93895 A20 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A21 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A22 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A23 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A24 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A25 1.94799 0.00005 0.00179 0.00102 0.00277 1.95076 A26 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A27 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A28 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A29 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 -2.01459 0.00000 0.00075 0.00034 0.00108 -2.01351 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D3 2.14619 0.00000 0.00029 -0.00030 -0.00001 2.14618 D4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D5 2.01483 0.00000 -0.00075 -0.00033 -0.00107 2.01376 D6 -2.12228 0.00000 -0.00046 -0.00063 -0.00108 -2.12336 D7 2.12252 0.00000 0.00046 0.00064 0.00109 2.12361 D8 -2.14596 0.00000 -0.00029 0.00030 0.00001 -2.14594 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -2.85048 0.00004 0.00631 0.00368 0.01000 -2.84048 D11 1.27440 0.00003 0.00587 0.00461 0.01049 1.28489 D12 -0.74909 0.00002 0.00671 0.00450 0.01121 -0.73788 D13 1.42639 0.00002 0.00710 0.00344 0.01054 1.43692 D14 -0.73192 0.00001 0.00666 0.00437 0.01103 -0.72089 D15 -2.75541 0.00000 0.00750 0.00425 0.01174 -2.74366 D16 -0.69786 0.00004 0.00676 0.00309 0.00986 -0.68800 D17 -2.85616 0.00004 0.00633 0.00402 0.01035 -2.84581 D18 1.40353 0.00003 0.00716 0.00391 0.01107 1.41460 D19 0.69769 -0.00004 -0.00677 -0.00309 -0.00987 0.68782 D20 -1.40370 -0.00003 -0.00716 -0.00391 -0.01107 -1.41478 D21 2.85600 -0.00004 -0.00633 -0.00402 -0.01036 2.84565 D22 -1.42656 -0.00002 -0.00710 -0.00344 -0.01054 -1.43710 D23 2.75524 0.00000 -0.00750 -0.00426 -0.01175 2.74348 D24 0.73176 -0.00001 -0.00666 -0.00437 -0.01103 0.72072 D25 2.85031 -0.00004 -0.00631 -0.00369 -0.01000 2.84031 D26 0.74892 -0.00002 -0.00671 -0.00451 -0.01121 0.73771 D27 -1.27456 -0.00003 -0.00587 -0.00462 -0.01049 -1.28505 D28 -2.40382 -0.00007 -0.00532 -0.00912 -0.01445 -2.41827 D29 -0.26033 -0.00006 -0.00472 -0.00988 -0.01460 -0.27493 D30 1.76994 -0.00007 -0.00560 -0.01028 -0.01587 1.75407 D31 0.73730 -0.00004 -0.00708 -0.00323 -0.01032 0.72697 D32 2.88079 -0.00002 -0.00648 -0.00399 -0.01048 2.87031 D33 -1.37213 -0.00004 -0.00736 -0.00438 -0.01174 -1.38387 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14110 0.00004 -0.00188 0.00629 0.00441 -3.13768 D36 -3.14108 -0.00004 0.00188 -0.00629 -0.00440 3.13770 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -0.73727 0.00004 0.00709 0.00323 0.01032 -0.72694 D39 1.37216 0.00004 0.00736 0.00438 0.01174 1.38391 D40 -2.88077 0.00002 0.00648 0.00399 0.01048 -2.87029 D41 2.40386 0.00007 0.00532 0.00913 0.01445 2.41832 D42 -1.76989 0.00007 0.00560 0.01028 0.01587 -1.75402 D43 0.26036 0.00006 0.00472 0.00988 0.01460 0.27497 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029350 0.001800 NO RMS Displacement 0.007906 0.001200 NO Predicted change in Energy=-6.960326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871948 1.797473 0.003532 2 1 0 -1.075893 2.169773 0.674423 3 1 0 -1.605184 2.152396 -1.011110 4 6 0 -1.870958 0.256789 0.003629 5 1 0 -1.603608 -0.097916 -1.010934 6 1 0 -1.074507 -0.114402 0.674667 7 6 0 -4.381909 1.694359 -0.157485 8 1 0 -5.198942 2.289290 -0.549685 9 6 0 -3.210859 2.440377 0.410767 10 1 0 -3.224373 3.500627 0.097300 11 1 0 -3.296943 2.447301 1.518130 12 6 0 -4.381064 0.356747 -0.157485 13 1 0 -5.197346 -0.239215 -0.549687 14 6 0 -3.209086 -0.387800 0.410783 15 1 0 -3.295207 -0.394860 1.518144 16 1 0 -3.221251 -1.448058 0.097292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105625 0.000000 3 H 1.107534 1.766770 0.000000 4 C 1.540684 2.177522 2.166485 0.000000 5 H 2.166482 2.874253 2.250312 1.107534 0.000000 6 H 2.177522 2.284176 2.874341 1.105626 1.766769 7 C 2.517233 3.442069 2.940863 2.897834 3.414613 8 H 3.408347 4.302588 3.625845 3.938617 4.340269 9 C 1.540081 2.168138 2.163992 2.594062 3.323766 10 H 2.176828 2.592337 2.380771 3.516105 4.099338 11 H 2.178737 2.392055 3.057135 3.020843 3.967579 12 C 2.897806 3.860478 3.414461 2.517257 2.940979 13 H 3.938581 4.928290 4.340085 3.408377 3.625971 14 C 2.594072 3.340838 3.323684 1.540083 2.163995 15 H 3.020934 3.494934 3.967596 2.178735 3.057110 16 H 3.516089 4.245510 4.099207 2.176826 2.380719 6 7 8 9 10 6 H 0.000000 7 C 3.860441 0.000000 8 H 4.928260 1.084116 0.000000 9 C 3.340740 1.500271 2.213091 0.000000 10 H 4.245434 2.160419 2.405172 1.105700 0.000000 11 H 3.494707 2.133486 2.813971 1.110726 1.770175 12 C 3.442060 1.337612 2.134823 2.456380 3.359588 13 H 4.302606 2.134822 2.528506 3.471140 4.277573 14 C 2.168135 2.456385 3.471144 2.828178 3.901072 15 H 2.391991 2.890240 3.886488 3.044991 4.147124 16 H 2.592396 3.359587 4.277571 3.901065 4.948686 11 12 13 14 15 11 H 0.000000 12 C 2.890229 0.000000 13 H 3.886485 1.084117 0.000000 14 C 3.044952 1.500270 2.213088 0.000000 15 H 2.842162 2.133478 2.813944 1.110727 0.000000 16 H 4.147088 2.160416 2.405168 1.105700 1.770174 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 0.770193 -1.214159 -0.176046 2 1 0 1.141875 -2.053220 0.440586 3 1 0 1.124941 -1.413337 -1.206150 4 6 0 -0.770492 -1.213992 -0.175977 5 1 0 -1.125371 -1.413226 -1.206025 6 1 0 -1.142300 -2.052898 0.440792 7 6 0 0.668974 1.301032 -0.170307 8 1 0 1.264532 2.141820 -0.507493 9 6 0 1.414095 0.094324 0.319041 10 1 0 2.474363 0.127790 0.007135 11 1 0 1.421056 0.106799 1.429676 12 6 0 -0.668637 1.301197 -0.170330 13 1 0 -1.263974 2.142133 -0.507540 14 6 0 -1.414082 0.094685 0.319008 15 1 0 -1.421106 0.107209 1.429642 16 1 0 -2.474323 0.128407 0.007039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100474 4.6013670 2.5814641 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 146.4775878972 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: "H:\Labs\Year 3\Computational\Exercises\1\product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177977972305E-02 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 0.9999 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 -0.000054482 0.000017546 0.000005368 2 1 0.000053709 0.000024774 0.000041414 3 1 -0.000003682 0.000033198 -0.000047443 4 6 -0.000054400 -0.000017658 0.000005622 5 1 -0.000003583 -0.000033205 -0.000047450 6 1 0.000053623 -0.000024650 0.000041360 7 6 0.000029290 -0.000033460 0.000037324 8 1 -0.000093531 0.000069269 -0.000041274 9 6 0.000089595 -0.000154558 -0.000018030 10 1 0.000029194 0.000153479 -0.000080615 11 1 -0.000050132 0.000002600 0.000103200 12 6 0.000029257 0.000033431 0.000037341 13 1 -0.000093469 -0.000069405 -0.000041265 14 6 0.000089366 0.000154887 -0.000018142 15 1 -0.000050094 -0.000002676 0.000103285 16 1 0.000029338 -0.000153572 -0.000080696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154887 RMS 0.000066733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169817 RMS 0.000042020 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.54D-06 DEPred=-6.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9493D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28577 0.30489 Eigenvalues --- 0.32021 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34501 0.35495 Eigenvalues --- 0.37238 0.56198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96457775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06447 -0.00582 -0.05864 Iteration 1 RMS(Cart)= 0.00132551 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R6 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R10 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R11 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R12 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R14 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A4 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A6 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A7 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A8 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A9 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A12 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90171 A13 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A14 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A15 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A16 1.95074 0.00002 0.00031 0.00020 0.00051 1.95124 A17 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A20 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A21 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A22 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A23 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A24 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A25 1.95076 0.00002 0.00031 0.00020 0.00051 1.95127 A26 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91129 A27 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A28 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A29 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 -2.01351 -0.00001 0.00012 -0.00005 0.00008 -2.01343 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D3 2.14618 0.00000 0.00002 0.00019 0.00021 2.14640 D4 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D5 2.01376 0.00001 -0.00012 0.00005 -0.00007 2.01369 D6 -2.12336 0.00001 -0.00010 0.00025 0.00014 -2.12322 D7 2.12361 -0.00001 0.00010 -0.00024 -0.00014 2.12348 D8 -2.14594 0.00000 -0.00002 -0.00019 -0.00021 -2.14615 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 -2.84048 0.00000 0.00110 0.00032 0.00142 -2.83906 D11 1.28489 0.00000 0.00110 0.00061 0.00171 1.28659 D12 -0.73788 -0.00001 0.00120 0.00047 0.00167 -0.73621 D13 1.43692 0.00000 0.00119 0.00044 0.00163 1.43855 D14 -0.72089 0.00001 0.00119 0.00073 0.00192 -0.71898 D15 -2.74366 0.00000 0.00129 0.00059 0.00188 -2.74178 D16 -0.68800 0.00000 0.00112 0.00050 0.00163 -0.68637 D17 -2.84581 0.00000 0.00112 0.00080 0.00192 -2.84390 D18 1.41460 -0.00001 0.00123 0.00065 0.00188 1.41648 D19 0.68782 0.00000 -0.00112 -0.00051 -0.00163 0.68619 D20 -1.41478 0.00001 -0.00123 -0.00066 -0.00189 -1.41666 D21 2.84565 0.00000 -0.00112 -0.00080 -0.00192 2.84373 D22 -1.43710 0.00000 -0.00119 -0.00045 -0.00163 -1.43874 D23 2.74348 0.00000 -0.00129 -0.00059 -0.00189 2.74160 D24 0.72072 -0.00001 -0.00119 -0.00074 -0.00192 0.71880 D25 2.84031 0.00000 -0.00110 -0.00032 -0.00142 2.83888 D26 0.73771 0.00001 -0.00120 -0.00047 -0.00168 0.73603 D27 -1.28505 0.00000 -0.00110 -0.00061 -0.00171 -1.28676 D28 -2.41827 0.00001 -0.00131 -0.00038 -0.00169 -2.41996 D29 -0.27493 -0.00002 -0.00128 -0.00090 -0.00218 -0.27711 D30 1.75407 -0.00002 -0.00142 -0.00089 -0.00231 1.75176 D31 0.72697 0.00000 -0.00117 -0.00055 -0.00173 0.72524 D32 2.87031 -0.00003 -0.00114 -0.00107 -0.00222 2.86810 D33 -1.38387 -0.00003 -0.00128 -0.00106 -0.00235 -1.38622 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.13768 -0.00001 0.00015 -0.00018 -0.00004 -3.13772 D36 3.13770 0.00001 -0.00015 0.00019 0.00004 3.13773 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -0.72694 0.00000 0.00117 0.00056 0.00173 -0.72521 D39 1.38391 0.00003 0.00128 0.00107 0.00235 1.38626 D40 -2.87029 0.00003 0.00114 0.00107 0.00222 -2.86808 D41 2.41832 -0.00001 0.00131 0.00038 0.00170 2.42001 D42 -1.75402 0.00002 0.00142 0.00089 0.00232 -1.75171 D43 0.27497 0.00002 0.00128 0.00090 0.00218 0.27715 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.277962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871789 1.797511 0.003941 2 1 0 -1.075989 2.169829 0.675324 3 1 0 -1.604405 2.152433 -1.010628 4 6 0 -1.870798 0.256751 0.004041 5 1 0 -1.602823 -0.097954 -1.010448 6 1 0 -1.074604 -0.114455 0.675574 7 6 0 -4.382218 1.694381 -0.156753 8 1 0 -5.199901 2.289271 -0.548195 9 6 0 -3.210730 2.440902 0.410118 10 1 0 -3.223881 3.500779 0.094468 11 1 0 -3.297141 2.449929 1.517594 12 6 0 -4.381373 0.356725 -0.156754 13 1 0 -5.198304 -0.239196 -0.548198 14 6 0 -3.208956 -0.388325 0.410134 15 1 0 -3.295404 -0.397491 1.517606 16 1 0 -3.220760 -1.448210 0.094457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766907 0.000000 4 C 1.540759 2.177661 2.166594 0.000000 5 H 2.166591 2.874408 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874500 1.105746 1.766906 7 C 2.517680 3.442319 2.941966 2.898252 3.415596 8 H 3.409253 4.303245 3.627693 3.939419 4.341830 9 C 1.540031 2.168164 2.163796 2.594384 3.324028 10 H 2.176573 2.592733 2.379491 3.516067 4.098725 11 H 2.179087 2.391943 3.057085 3.022470 3.969058 12 C 2.898223 3.860734 3.415438 2.517704 2.942085 13 H 3.939382 4.928883 4.341640 3.409285 3.627823 14 C 2.594395 3.341261 3.323943 1.540033 2.163800 15 H 3.022564 3.496624 3.969075 2.179085 3.057059 16 H 3.516051 4.245899 4.098590 2.176572 2.379437 6 7 8 9 10 6 H 0.000000 7 C 3.860695 0.000000 8 H 4.928852 1.084309 0.000000 9 C 3.341160 1.500341 2.213178 0.000000 10 H 4.245821 2.160540 2.405290 1.105960 0.000000 11 H 3.496389 2.133468 2.813146 1.110878 1.770576 12 C 3.442310 1.337656 2.134935 2.456734 3.359758 13 H 4.303263 2.134934 2.528467 3.471562 4.277707 14 C 2.168160 2.456739 3.471566 2.829227 3.901922 15 H 2.391877 2.891465 3.887587 3.047979 4.150536 16 H 2.592794 3.359757 4.277705 3.901914 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891454 0.000000 13 H 3.887584 1.084309 0.000000 14 C 3.047939 1.500341 2.213175 0.000000 15 H 2.847421 2.133460 2.813118 1.110879 0.000000 16 H 4.150499 2.160537 2.405286 1.105960 1.770575 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 0.770230 -1.214368 -0.175577 2 1 0 1.141931 -2.053117 0.441684 3 1 0 1.124977 -1.414320 -1.205620 4 6 0 -0.770529 -1.214201 -0.175506 5 1 0 -1.125411 -1.414214 -1.205491 6 1 0 -1.142354 -2.052793 0.441897 7 6 0 0.668997 1.301270 -0.169854 8 1 0 1.264513 2.142606 -0.506363 9 6 0 1.414620 0.094287 0.318265 10 1 0 2.474515 0.127490 0.004150 11 1 0 1.423684 0.107243 1.429031 12 6 0 -0.668659 1.301435 -0.169879 13 1 0 -1.263954 2.142919 -0.506411 14 6 0 -1.414607 0.094648 0.318231 15 1 0 -1.423737 0.107655 1.428996 16 1 0 -2.474475 0.128107 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008557 2.5802371 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 146.4656779707 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: "H:\Labs\Year 3\Computational\Exercises\1\product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023349622E-02 A.U. after 9 cycles NFock= 8 Conv=0.20D-08 -V/T= 0.9999 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 -0.000037792 -0.000024960 0.000007892 2 1 0.000009020 -0.000004292 0.000006938 3 1 0.000002350 0.000003542 -0.000015715 4 6 -0.000037812 0.000024871 0.000008045 5 1 0.000002408 -0.000003553 -0.000015721 6 1 0.000008937 0.000004326 0.000006937 7 6 0.000050503 -0.000060786 0.000013151 8 1 -0.000024788 0.000017044 -0.000001892 9 6 0.000017434 -0.000095089 -0.000000559 10 1 0.000002418 0.000051286 -0.000024173 11 1 -0.000019070 -0.000004964 0.000014320 12 6 0.000050454 0.000060802 0.000013190 13 1 -0.000024778 -0.000017080 -0.000001880 14 6 0.000017308 0.000095261 -0.000000664 15 1 -0.000019060 0.000004922 0.000014356 16 1 0.000002468 -0.000051330 -0.000024223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095261 RMS 0.000030977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067749 RMS 0.000016178 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-07 DEPred=-4.28D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27429 0.28297 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34540 0.35495 Eigenvalues --- 0.35966 0.58170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33159345D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14562 -0.08965 -0.14305 0.08709 Iteration 1 RMS(Cart)= 0.00016688 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R6 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R10 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R11 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R12 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R13 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R14 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R15 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A4 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A5 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A7 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A8 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A9 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A12 1.90171 0.00001 0.00002 0.00002 0.00004 1.90174 A13 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A14 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A15 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A16 1.95124 0.00001 0.00004 0.00004 0.00008 1.95133 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A19 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A20 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A21 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A22 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A23 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A24 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A25 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A26 1.91129 0.00001 0.00011 0.00008 0.00018 1.91148 A27 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A28 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A29 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 -2.01343 0.00000 -0.00001 0.00001 0.00000 -2.01343 D2 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D3 2.14640 0.00000 0.00000 0.00001 0.00002 2.14641 D4 0.00013 0.00000 0.00000 0.00000 0.00001 0.00014 D5 2.01369 0.00000 0.00001 0.00000 0.00001 2.01370 D6 -2.12322 0.00000 0.00001 0.00001 0.00002 -2.12320 D7 2.12348 0.00000 -0.00001 0.00000 -0.00001 2.12347 D8 -2.14615 0.00000 0.00000 -0.00001 0.00000 -2.14615 D9 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D10 -2.83906 0.00000 0.00009 0.00006 0.00016 -2.83891 D11 1.28659 0.00001 0.00021 0.00004 0.00025 1.28684 D12 -0.73621 0.00000 0.00016 -0.00003 0.00012 -0.73609 D13 1.43855 0.00000 0.00007 0.00004 0.00011 1.43866 D14 -0.71898 0.00000 0.00019 0.00002 0.00021 -0.71877 D15 -2.74178 -0.00001 0.00013 -0.00006 0.00008 -2.74170 D16 -0.68637 -0.00001 0.00007 0.00004 0.00011 -0.68626 D17 -2.84390 0.00000 0.00018 0.00002 0.00021 -2.84369 D18 1.41648 -0.00001 0.00013 -0.00005 0.00008 1.41656 D19 0.68619 0.00001 -0.00007 -0.00005 -0.00012 0.68607 D20 -1.41666 0.00001 -0.00013 0.00005 -0.00008 -1.41675 D21 2.84373 0.00000 -0.00019 -0.00003 -0.00021 2.84351 D22 -1.43874 0.00000 -0.00007 -0.00005 -0.00012 -1.43886 D23 2.74160 0.00001 -0.00013 0.00005 -0.00009 2.74151 D24 0.71880 0.00000 -0.00019 -0.00003 -0.00021 0.71859 D25 2.83888 0.00000 -0.00010 -0.00007 -0.00016 2.83872 D26 0.73603 0.00000 -0.00016 0.00003 -0.00013 0.73590 D27 -1.28676 -0.00001 -0.00021 -0.00005 -0.00026 -1.28702 D28 -2.41996 0.00000 -0.00049 0.00013 -0.00036 -2.42032 D29 -0.27711 0.00000 -0.00063 0.00014 -0.00049 -0.27760 D30 1.75176 -0.00001 -0.00063 0.00011 -0.00052 1.75123 D31 0.72524 0.00001 -0.00008 -0.00005 -0.00013 0.72512 D32 2.86810 0.00000 -0.00022 -0.00004 -0.00026 2.86784 D33 -1.38622 0.00000 -0.00022 -0.00008 -0.00030 -1.38652 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13747 D36 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13749 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -0.72521 -0.00001 0.00008 0.00005 0.00013 -0.72508 D39 1.38626 0.00000 0.00022 0.00008 0.00030 1.38655 D40 -2.86808 0.00000 0.00022 0.00004 0.00026 -2.86781 D41 2.42001 0.00000 0.00049 -0.00013 0.00036 2.42037 D42 -1.75171 0.00001 0.00063 -0.00010 0.00053 -1.75118 D43 0.27715 0.00000 0.00063 -0.00014 0.00049 0.27764 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.682772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5003 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.106 -DE/DX = 0.0001 ! ! R12 R(9,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6462 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.9601 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6836 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.5179 -DE/DX = 0.0 ! ! A6 A(4,1,9) 114.7286 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6834 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7292 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9342 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.518 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.9597 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.8869 -DE/DX = 0.0 ! ! A14 A(8,7,12) 123.3061 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8066 -DE/DX = 0.0 ! ! A16 A(1,9,7) 111.798 -DE/DX = 0.0 ! ! A17 A(1,9,10) 109.5989 -DE/DX = 0.0 ! ! A18 A(1,9,11) 109.5095 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.0827 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.6616 -DE/DX = 0.0 ! ! A21 A(10,9,11) 106.011 -DE/DX = 0.0 ! ! A22 A(7,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(7,12,14) 119.807 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8866 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.7996 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5091 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5986 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.661 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0824 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3612 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0073 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.9796 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0076 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3761 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.6516 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 121.6663 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -122.9652 -DE/DX = 0.0 ! ! D9 D(9,1,4,14) 0.0071 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) -162.6664 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 73.7163 -DE/DX = 0.0 ! ! D12 D(2,1,9,11) -42.1818 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 82.4229 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -41.1943 -DE/DX = 0.0 ! ! D15 D(3,1,9,11) -157.0925 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -39.3261 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) -162.9433 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) 81.1585 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 39.3157 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -81.1689 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 162.9335 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -82.4336 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 157.0818 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 41.1842 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 162.6561 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 42.1715 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -73.7262 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) -138.6537 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -15.8772 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 100.3682 -DE/DX = 0.0 ! ! D31 D(12,7,9,1) 41.5534 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) 164.33 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) -79.4246 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.0001 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) -179.7779 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) 179.779 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) 0.0009 -DE/DX = 0.0 ! ! D38 D(7,12,14,4) -41.5515 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) 79.4267 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) -164.3286 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 138.6565 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -100.3653 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 15.8794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871789 1.797511 0.003941 2 1 0 -1.075989 2.169829 0.675324 3 1 0 -1.604405 2.152433 -1.010628 4 6 0 -1.870798 0.256751 0.004041 5 1 0 -1.602823 -0.097954 -1.010448 6 1 0 -1.074604 -0.114455 0.675574 7 6 0 -4.382218 1.694381 -0.156753 8 1 0 -5.199901 2.289271 -0.548195 9 6 0 -3.210730 2.440902 0.410118 10 1 0 -3.223881 3.500779 0.094468 11 1 0 -3.297141 2.449929 1.517594 12 6 0 -4.381373 0.356725 -0.156754 13 1 0 -5.198304 -0.239196 -0.548198 14 6 0 -3.208956 -0.388325 0.410134 15 1 0 -3.295404 -0.397491 1.517606 16 1 0 -3.220760 -1.448210 0.094457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766907 0.000000 4 C 1.540759 2.177661 2.166594 0.000000 5 H 2.166591 2.874408 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874500 1.105746 1.766906 7 C 2.517680 3.442319 2.941966 2.898252 3.415596 8 H 3.409253 4.303245 3.627693 3.939419 4.341830 9 C 1.540031 2.168164 2.163796 2.594384 3.324028 10 H 2.176573 2.592733 2.379491 3.516067 4.098725 11 H 2.179087 2.391943 3.057085 3.022470 3.969058 12 C 2.898223 3.860734 3.415438 2.517704 2.942085 13 H 3.939382 4.928883 4.341640 3.409285 3.627823 14 C 2.594395 3.341261 3.323943 1.540033 2.163800 15 H 3.022564 3.496624 3.969075 2.179085 3.057059 16 H 3.516051 4.245899 4.098590 2.176572 2.379437 6 7 8 9 10 6 H 0.000000 7 C 3.860695 0.000000 8 H 4.928852 1.084309 0.000000 9 C 3.341160 1.500341 2.213178 0.000000 10 H 4.245821 2.160540 2.405290 1.105960 0.000000 11 H 3.496389 2.133468 2.813146 1.110878 1.770576 12 C 3.442310 1.337656 2.134935 2.456734 3.359758 13 H 4.303263 2.134934 2.528467 3.471562 4.277707 14 C 2.168160 2.456739 3.471566 2.829227 3.901922 15 H 2.391877 2.891465 3.887587 3.047979 4.150536 16 H 2.592794 3.359757 4.277705 3.901914 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891454 0.000000 13 H 3.887584 1.084309 0.000000 14 C 3.047939 1.500341 2.213175 0.000000 15 H 2.847421 2.133460 2.813118 1.110879 0.000000 16 H 4.150499 2.160537 2.405286 1.105960 1.770575 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 0.770230 -1.214368 -0.175577 2 1 0 1.141931 -2.053117 0.441684 3 1 0 1.124977 -1.414320 -1.205620 4 6 0 -0.770529 -1.214201 -0.175506 5 1 0 -1.125411 -1.414214 -1.205491 6 1 0 -1.142354 -2.052793 0.441897 7 6 0 0.668997 1.301270 -0.169854 8 1 0 1.264513 2.142606 -0.506363 9 6 0 1.414620 0.094287 0.318265 10 1 0 2.474515 0.127490 0.004150 11 1 0 1.423684 0.107243 1.429031 12 6 0 -0.668659 1.301435 -0.169879 13 1 0 -1.263954 2.142919 -0.506411 14 6 0 -1.414607 0.094648 0.318231 15 1 0 -1.423737 0.107655 1.428996 16 1 0 -2.474475 0.128107 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008557 2.5802371 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871826 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859152 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128176 4 C -0.243392 5 H 0.128174 6 H 0.122204 7 C -0.156159 8 H 0.134428 9 C -0.254794 10 H 0.128690 11 H 0.140848 12 C -0.156157 13 H 0.134428 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006988 4 C 0.006986 7 C -0.021731 9 C 0.014744 12 C -0.021730 14 C 0.014743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656779707D+02 E-N=-2.509985889902D+02 KE=-2.116451046489D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C6H10|MN915|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.8717890692,1.7975105623,0.0039413739|H,-1.07598852 62,2.1698292681,0.6753236991|H,-1.6044049455,2.1524330572,-1.010628156 9|C,-1.8707982549,0.256751437,0.0040414129|H,-1.6028233683,-0.09795442 77,-1.0104475518|H,-1.0746044104,-0.1144553039,0.6755740817|C,-4.38221 82798,1.6943805963,-0.1567532957|H,-5.19990051,2.2892707465,-0.5481949 959|C,-3.2107298135,2.4409022526,0.4101181949|H,-3.2238809824,3.500779 0576,0.0944678042|H,-3.2971410081,2.4499294512,1.5175938294|C,-4.38137 29615,0.3567252231,-0.1567539889|H,-5.198303769,-0.2391956628,-0.54819 80222|C,-3.2089559914,-0.3883246869,0.4101338335|H,-3.2954038488,-0.39 74910981,1.5176062196|H,-3.2207599009,-1.4482096726,0.0944565624||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.048e-009|RMSF=3.09 8e-005|Dipole=0.1779321,0.000103,0.0979115|PG=C01 [X(C6H10)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:06:45 2017. 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: "H:\Labs\Year 3\Computational\Exercises\1\product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8717890692,1.7975105623,0.0039413739 H,0,-1.0759885262,2.1698292681,0.6753236991 H,0,-1.6044049455,2.1524330572,-1.0106281569 C,0,-1.8707982549,0.256751437,0.0040414129 H,0,-1.6028233683,-0.0979544277,-1.0104475518 H,0,-1.0746044104,-0.1144553039,0.6755740817 C,0,-4.3822182798,1.6943805963,-0.1567532957 H,0,-5.19990051,2.2892707465,-0.5481949959 C,0,-3.2107298135,2.4409022526,0.4101181949 H,0,-3.2238809824,3.5007790576,0.0944678042 H,0,-3.2971410081,2.4499294512,1.5175938294 C,0,-4.3813729615,0.3567252231,-0.1567539889 H,0,-5.198303769,-0.2391956628,-0.5481980222 C,0,-3.2089559914,-0.3883246869,0.4101338335 H,0,-3.2954038488,-0.3974910981,1.5176062196 H,0,-3.2207599009,-1.4482096726,0.0944565624 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5003 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3377 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6462 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.9601 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6836 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.5179 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 114.7286 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6834 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6461 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 114.7292 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9342 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.518 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.9597 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.8869 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 123.3061 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 119.8066 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 111.798 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 109.5989 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 109.5095 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.0827 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.6616 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 106.011 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 123.306 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 119.807 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8866 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 111.7996 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.5091 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.5986 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.661 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0824 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0108 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3612 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0073 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 122.9796 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0076 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.3761 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.6516 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 121.6663 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -122.9652 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,14) 0.0071 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) -162.6664 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 73.7163 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,11) -42.1818 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,7) 82.4229 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -41.1943 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,11) -157.0925 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,7) -39.3261 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,10) -162.9433 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,11) 81.1585 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 39.3157 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -81.1689 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 162.9335 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -82.4336 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 157.0818 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 41.1842 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 162.6561 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 42.1715 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -73.7262 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,1) -138.6537 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -15.8772 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 100.3682 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,1) 41.5534 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) 164.33 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) -79.4246 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) -179.7779 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) 179.779 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,14) 0.0009 calculate D2E/DX2 analytically ! ! D38 D(7,12,14,4) -41.5515 calculate D2E/DX2 analytically ! ! D39 D(7,12,14,15) 79.4267 calculate D2E/DX2 analytically ! ! D40 D(7,12,14,16) -164.3286 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 138.6565 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -100.3653 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 15.8794 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 -1.871789 1.797511 0.003941 2 1 0 -1.075989 2.169829 0.675324 3 1 0 -1.604405 2.152433 -1.010628 4 6 0 -1.870798 0.256751 0.004041 5 1 0 -1.602823 -0.097954 -1.010448 6 1 0 -1.074604 -0.114455 0.675574 7 6 0 -4.382218 1.694381 -0.156753 8 1 0 -5.199901 2.289271 -0.548195 9 6 0 -3.210730 2.440902 0.410118 10 1 0 -3.223881 3.500779 0.094468 11 1 0 -3.297141 2.449929 1.517594 12 6 0 -4.381373 0.356725 -0.156754 13 1 0 -5.198304 -0.239196 -0.548198 14 6 0 -3.208956 -0.388325 0.410134 15 1 0 -3.295404 -0.397491 1.517606 16 1 0 -3.220760 -1.448210 0.094457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766907 0.000000 4 C 1.540759 2.177661 2.166594 0.000000 5 H 2.166591 2.874408 2.250388 1.107617 0.000000 6 H 2.177661 2.284285 2.874500 1.105746 1.766906 7 C 2.517680 3.442319 2.941966 2.898252 3.415596 8 H 3.409253 4.303245 3.627693 3.939419 4.341830 9 C 1.540031 2.168164 2.163796 2.594384 3.324028 10 H 2.176573 2.592733 2.379491 3.516067 4.098725 11 H 2.179087 2.391943 3.057085 3.022470 3.969058 12 C 2.898223 3.860734 3.415438 2.517704 2.942085 13 H 3.939382 4.928883 4.341640 3.409285 3.627823 14 C 2.594395 3.341261 3.323943 1.540033 2.163800 15 H 3.022564 3.496624 3.969075 2.179085 3.057059 16 H 3.516051 4.245899 4.098590 2.176572 2.379437 6 7 8 9 10 6 H 0.000000 7 C 3.860695 0.000000 8 H 4.928852 1.084309 0.000000 9 C 3.341160 1.500341 2.213178 0.000000 10 H 4.245821 2.160540 2.405290 1.105960 0.000000 11 H 3.496389 2.133468 2.813146 1.110878 1.770576 12 C 3.442310 1.337656 2.134935 2.456734 3.359758 13 H 4.303263 2.134934 2.528467 3.471562 4.277707 14 C 2.168160 2.456739 3.471566 2.829227 3.901922 15 H 2.391877 2.891465 3.887587 3.047979 4.150536 16 H 2.592794 3.359757 4.277705 3.901914 4.948990 11 12 13 14 15 11 H 0.000000 12 C 2.891454 0.000000 13 H 3.887584 1.084309 0.000000 14 C 3.047939 1.500341 2.213175 0.000000 15 H 2.847421 2.133460 2.813118 1.110879 0.000000 16 H 4.150499 2.160537 2.405286 1.105960 1.770575 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 0.770230 -1.214368 -0.175577 2 1 0 1.141931 -2.053117 0.441684 3 1 0 1.124977 -1.414320 -1.205620 4 6 0 -0.770529 -1.214201 -0.175506 5 1 0 -1.125411 -1.414214 -1.205491 6 1 0 -1.142354 -2.052793 0.441897 7 6 0 0.668997 1.301270 -0.169854 8 1 0 1.264513 2.142606 -0.506363 9 6 0 1.414620 0.094287 0.318265 10 1 0 2.474515 0.127490 0.004150 11 1 0 1.423684 0.107243 1.429031 12 6 0 -0.668659 1.301435 -0.169879 13 1 0 -1.263954 2.142919 -0.506411 14 6 0 -1.414607 0.094648 0.318231 15 1 0 -1.423737 0.107655 1.428996 16 1 0 -2.474475 0.128107 0.004051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008557 2.5802371 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 146.4656779707 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: "H:\Labs\Year 3\Computational\Exercises\1\product_pm6.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=895192. 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) = -0.178023349423E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871826 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859152 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865572 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859153 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128176 4 C -0.243392 5 H 0.128174 6 H 0.122204 7 C -0.156159 8 H 0.134428 9 C -0.254794 10 H 0.128690 11 H 0.140848 12 C -0.156157 13 H 0.134428 14 C -0.254794 15 H 0.140847 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006988 4 C 0.006986 7 C -0.021731 9 C 0.014744 12 C -0.021730 14 C 0.014743 APT charges: 1 1 C -0.218683 2 H 0.111872 3 H 0.116735 4 C -0.218683 5 H 0.116735 6 H 0.111871 7 C -0.143339 8 H 0.146464 9 C -0.271750 10 H 0.129018 11 H 0.129668 12 C -0.143334 13 H 0.146464 14 C -0.271753 15 H 0.129668 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009925 4 C 0.009923 7 C 0.003125 9 C -0.013063 12 C 0.003130 14 C -0.013066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656779707D+02 E-N=-2.509985889885D+02 KE=-2.116451046524D+01 Exact polarizability: 57.668 -0.002 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 25.545 0.000 -2.189 20.649 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 --- -43.2562 -2.4307 -0.8320 -0.0043 0.2573 0.6645 Low frequencies --- 3.2226 170.1315 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6168359 2.1082843 5.5104641 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 -- -43.2554 170.1315 366.9301 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 7 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 9 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 10 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 11 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 12 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 13 1 -0.04 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 15 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 16 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.20 -0.19 -0.06 -0.02 0.05 0.06 2 1 -0.02 0.01 -0.17 0.12 -0.22 -0.06 0.00 -0.07 -0.14 3 1 -0.07 0.28 -0.07 0.18 -0.27 -0.05 -0.03 0.30 -0.01 4 6 -0.02 0.14 0.00 0.20 0.19 0.06 -0.02 -0.05 -0.06 5 1 0.07 0.28 -0.07 0.18 0.27 0.05 -0.03 -0.30 0.01 6 1 0.02 0.01 -0.17 0.12 0.22 0.06 0.00 0.07 0.14 7 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 -0.07 -0.12 -0.01 8 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 -0.01 -0.22 -0.20 9 6 0.20 0.01 0.06 -0.03 -0.15 -0.03 0.06 -0.01 0.09 10 1 0.15 0.02 -0.10 -0.05 0.11 -0.05 -0.02 0.00 -0.25 11 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 0.43 0.07 0.06 12 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 -0.07 0.12 0.01 13 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 -0.01 0.22 0.20 14 6 -0.20 0.01 0.06 -0.03 0.15 0.03 0.06 0.01 -0.09 15 1 -0.38 0.01 0.05 -0.01 0.27 0.03 0.43 -0.07 -0.06 16 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 -0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6216 776.8240 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 2 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 4 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 6 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 7 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 8 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 9 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 10 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 11 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 13 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 14 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 15 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 16 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0246 939.2883 987.4065 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 2 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 3 1 0.06 0.24 -0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 4 6 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 0.06 -0.24 0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 6 1 0.10 0.28 0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 7 6 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 8 1 0.04 0.12 0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 9 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 10 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 11 1 0.18 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 12 6 0.06 -0.09 0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 13 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 14 6 -0.12 0.01 -0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 15 1 0.18 -0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 16 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4737 1048.8268 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 0.04 0.02 0.01 -0.01 -0.04 -0.12 2 1 0.21 0.32 0.19 0.31 0.18 0.05 -0.23 0.02 0.10 3 1 0.14 -0.08 0.04 -0.10 0.00 -0.03 0.04 -0.30 -0.01 4 6 0.03 -0.11 0.04 -0.04 0.02 0.01 -0.01 0.04 0.12 5 1 0.14 0.08 -0.04 0.10 0.00 -0.03 0.04 0.30 0.01 6 1 0.21 -0.32 -0.19 -0.31 0.18 0.05 -0.23 -0.02 -0.10 7 6 0.05 -0.08 -0.02 -0.04 -0.14 0.04 0.01 0.02 -0.11 8 1 0.30 -0.16 0.21 -0.21 -0.01 0.03 -0.13 0.21 0.14 9 6 -0.13 -0.02 -0.01 -0.10 0.08 -0.04 0.01 0.03 0.14 10 1 -0.15 -0.02 -0.22 -0.12 0.48 -0.11 -0.07 0.22 -0.15 11 1 0.10 -0.03 -0.01 -0.08 -0.09 -0.02 0.27 -0.23 0.09 12 6 0.05 0.08 0.02 0.04 -0.14 0.04 0.01 -0.02 0.11 13 1 0.30 0.16 -0.21 0.21 -0.01 0.03 -0.13 -0.21 -0.14 14 6 -0.13 0.02 0.01 0.10 0.08 -0.04 0.01 -0.03 -0.14 15 1 0.10 0.03 0.01 0.08 -0.09 -0.02 0.27 0.23 -0.09 16 1 -0.15 0.02 0.22 0.12 0.48 -0.11 -0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7040 1143.1411 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 7 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 8 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 9 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 10 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 11 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 12 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 13 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 14 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 15 1 0.06 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 16 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 2 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 3 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 4 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 5 1 0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 0.01 0.02 6 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 7 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 8 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 9 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 10 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 11 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 12 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 13 1 0.03 0.06 0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 14 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 15 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 16 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6960 1258.4828 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.03 0.01 -0.04 -0.01 2 1 0.22 0.15 0.11 0.02 0.03 0.05 -0.07 0.12 0.23 3 1 0.39 0.34 0.08 -0.01 0.01 -0.02 -0.06 0.25 -0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 0.01 0.04 0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 -0.06 -0.25 0.08 6 1 -0.22 0.15 0.11 -0.02 0.03 0.05 -0.07 -0.12 -0.23 7 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 8 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 -0.02 0.00 0.00 9 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 0.04 0.03 0.03 10 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 -0.10 -0.11 -0.40 11 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 -0.41 -0.07 0.02 12 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 13 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 14 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 15 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 16 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 25 26 27 A A A Frequencies -- 1277.9468 1281.1607 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 3 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 6 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 10 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 11 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.01 0.01 15 1 0.28 0.02 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 16 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5483 1322.9227 1339.9967 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 2 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 3 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 4 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 6 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 7 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 8 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 9 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 10 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 12 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 13 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 14 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 15 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 16 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2610 2655.9741 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.22 3 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.17 0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 6 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 0.15 0.33 -0.22 7 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 8 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 -0.01 -0.01 0.01 9 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 10 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 11 1 0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 12 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 13 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 14 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 15 1 0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 16 1 -0.03 0.18 0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 34 35 36 A A A Frequencies -- 2667.1398 2675.5286 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5776 7.1257 94.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 9 6 -0.03 0.00 0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 10 1 0.37 0.01 -0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 11 1 -0.03 0.00 -0.49 0.03 0.00 0.46 0.02 0.00 0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 14 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 15 1 0.03 0.00 -0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 16 1 -0.37 0.01 -0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9556 2741.0031 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6563 43.8241 35.2429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 2 1 0.16 -0.38 0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 3 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 4 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 6 1 0.16 0.38 -0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 9 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 10 1 0.11 0.01 -0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 11 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 14 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 16 1 0.11 -0.01 0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4811 2755.2096 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0369 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 3 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 9 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 10 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 11 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 13 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 14 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58140 392.26208 699.44781 X 0.00164 1.00000 0.00000 Y 0.99999 -0.00164 -0.00316 Z 0.00316 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631269D-49 -49.199785 -113.286693 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184075D-61 -61.735006 -142.150105 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251805 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037792 -0.000024960 0.000007891 2 1 0.000009020 -0.000004292 0.000006938 3 1 0.000002350 0.000003542 -0.000015715 4 6 -0.000037812 0.000024871 0.000008045 5 1 0.000002408 -0.000003553 -0.000015721 6 1 0.000008937 0.000004326 0.000006937 7 6 0.000050503 -0.000060787 0.000013152 8 1 -0.000024788 0.000017044 -0.000001892 9 6 0.000017434 -0.000095089 -0.000000558 10 1 0.000002417 0.000051286 -0.000024173 11 1 -0.000019070 -0.000004964 0.000014320 12 6 0.000050454 0.000060803 0.000013189 13 1 -0.000024778 -0.000017080 -0.000001880 14 6 0.000017308 0.000095261 -0.000000664 15 1 -0.000019060 0.000004922 0.000014356 16 1 0.000002468 -0.000051330 -0.000024223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095261 RMS 0.000030977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067749 RMS 0.000016178 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D4 D1 D5 D7 D6 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D2 D8 D3 D9 D23 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011756 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R10 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R11 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R12 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R13 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R14 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R15 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A4 1.89689 0.00001 0.00000 0.00001 0.00001 1.89690 A5 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A6 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A7 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A12 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A13 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A14 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A15 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A16 1.95124 0.00001 0.00000 0.00004 0.00004 1.95128 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A18 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A19 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A20 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A21 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A22 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A23 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A24 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A25 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A26 1.91129 0.00001 0.00000 0.00019 0.00019 1.91149 A27 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A28 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A29 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A30 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 D1 -2.01343 0.00000 0.00000 0.00015 0.00015 -2.01328 D2 0.00013 0.00000 0.00000 0.00013 0.00013 0.00025 D3 2.14640 0.00000 0.00000 0.00015 0.00015 2.14655 D4 0.00013 0.00000 0.00000 0.00013 0.00013 0.00026 D5 2.01369 0.00000 0.00000 0.00011 0.00011 2.01380 D6 -2.12322 0.00000 0.00000 0.00013 0.00013 -2.12309 D7 2.12348 0.00000 0.00000 0.00012 0.00012 2.12360 D8 -2.14615 0.00000 0.00000 0.00010 0.00010 -2.14605 D9 0.00012 0.00000 0.00000 0.00012 0.00012 0.00025 D10 -2.83906 0.00000 0.00000 -0.00009 -0.00009 -2.83916 D11 1.28659 0.00001 0.00000 -0.00001 -0.00001 1.28659 D12 -0.73621 0.00000 0.00000 -0.00012 -0.00012 -0.73634 D13 1.43855 0.00000 0.00000 -0.00013 -0.00013 1.43842 D14 -0.71898 0.00000 0.00000 -0.00004 -0.00004 -0.71902 D15 -2.74178 -0.00001 0.00000 -0.00016 -0.00016 -2.74194 D16 -0.68637 -0.00001 0.00000 -0.00013 -0.00013 -0.68650 D17 -2.84390 0.00000 0.00000 -0.00004 -0.00004 -2.84394 D18 1.41648 -0.00001 0.00000 -0.00016 -0.00016 1.41632 D19 0.68619 0.00001 0.00000 -0.00005 -0.00005 0.68614 D20 -1.41666 0.00001 0.00000 -0.00002 -0.00002 -1.41668 D21 2.84373 0.00000 0.00000 -0.00013 -0.00013 2.84360 D22 -1.43874 0.00000 0.00000 -0.00005 -0.00005 -1.43879 D23 2.74160 0.00001 0.00000 -0.00002 -0.00002 2.74157 D24 0.71880 0.00000 0.00000 -0.00013 -0.00013 0.71867 D25 2.83888 0.00000 0.00000 -0.00009 -0.00009 2.83880 D26 0.73603 0.00000 0.00000 -0.00005 -0.00005 0.73598 D27 -1.28676 -0.00001 0.00000 -0.00016 -0.00016 -1.28693 D28 -2.41996 0.00000 0.00000 -0.00022 -0.00022 -2.42018 D29 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27744 D30 1.75176 -0.00001 0.00000 -0.00039 -0.00039 1.75137 D31 0.72524 0.00001 0.00000 0.00005 0.00005 0.72529 D32 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86803 D33 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D36 3.13773 -0.00001 0.00000 -0.00028 -0.00028 3.13745 D37 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D38 -0.72521 -0.00001 0.00000 -0.00002 -0.00002 -0.72523 D39 1.38626 0.00000 0.00000 0.00016 0.00016 1.38641 D40 -2.86808 0.00000 0.00000 0.00009 0.00009 -2.86799 D41 2.42001 0.00000 0.00000 0.00026 0.00026 2.42028 D42 -1.75171 0.00001 0.00000 0.00044 0.00044 -1.75127 D43 0.27715 0.00000 0.00000 0.00037 0.00037 0.27752 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.848111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5003 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.106 -DE/DX = 0.0001 ! ! R12 R(9,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6462 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.9601 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6836 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.5179 -DE/DX = 0.0 ! ! A6 A(4,1,9) 114.7286 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6834 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6461 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7292 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9342 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.518 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.9597 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.8869 -DE/DX = 0.0 ! ! A14 A(8,7,12) 123.3061 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8066 -DE/DX = 0.0 ! ! A16 A(1,9,7) 111.798 -DE/DX = 0.0 ! ! A17 A(1,9,10) 109.5989 -DE/DX = 0.0 ! ! A18 A(1,9,11) 109.5095 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.0827 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.6616 -DE/DX = 0.0 ! ! A21 A(10,9,11) 106.011 -DE/DX = 0.0 ! ! A22 A(7,12,13) 123.306 -DE/DX = 0.0 ! ! A23 A(7,12,14) 119.807 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8866 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.7996 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5091 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5986 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.661 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0824 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3612 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0073 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.9796 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0076 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.3761 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.6516 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 121.6663 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -122.9652 -DE/DX = 0.0 ! ! D9 D(9,1,4,14) 0.0071 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) -162.6664 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 73.7163 -DE/DX = 0.0 ! ! D12 D(2,1,9,11) -42.1818 -DE/DX = 0.0 ! ! D13 D(3,1,9,7) 82.4229 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -41.1943 -DE/DX = 0.0 ! ! D15 D(3,1,9,11) -157.0925 -DE/DX = 0.0 ! ! D16 D(4,1,9,7) -39.3261 -DE/DX = 0.0 ! ! D17 D(4,1,9,10) -162.9433 -DE/DX = 0.0 ! ! D18 D(4,1,9,11) 81.1585 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 39.3157 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -81.1689 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 162.9335 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -82.4336 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 157.0818 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 41.1842 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 162.6561 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 42.1715 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -73.7262 -DE/DX = 0.0 ! ! D28 D(8,7,9,1) -138.6537 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -15.8772 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 100.3682 -DE/DX = 0.0 ! ! D31 D(12,7,9,1) 41.5534 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) 164.33 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) -79.4246 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.0001 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) -179.7779 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) 179.779 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) 0.0009 -DE/DX = 0.0 ! ! D38 D(7,12,14,4) -41.5515 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) 79.4267 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) -164.3286 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 138.6565 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -100.3653 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 15.8794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|MN915|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.8717890692,1.7975105623,0.0039413739|H,-1.075 9885262,2.1698292681,0.6753236991|H,-1.6044049455,2.1524330572,-1.0106 281569|C,-1.8707982549,0.256751437,0.0040414129|H,-1.6028233683,-0.097 9544277,-1.0104475518|H,-1.0746044104,-0.1144553039,0.6755740817|C,-4. 3822182798,1.6943805963,-0.1567532957|H,-5.19990051,2.2892707465,-0.54 81949959|C,-3.2107298135,2.4409022526,0.4101181949|H,-3.2238809824,3.5 007790576,0.0944678042|H,-3.2971410081,2.4499294512,1.5175938294|C,-4. 3813729615,0.3567252231,-0.1567539889|H,-5.198303769,-0.2391956628,-0. 5481980222|C,-3.2089559914,-0.3883246869,0.4101338335|H,-3.2954038488, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:07:19 2017.