Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6524. 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 14-Nov-2017 ****************************************** %chk=H:\exercise\E1optProductPM6.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 0.30769 0.89744 0. H -0.50153 1.4961 -0.40273 C 1.47716 1.63531 0.58361 H 1.46532 2.70133 0.28863 H 1.39037 1.62232 1.69139 C 0.3058 -0.4404 -0.0001 H -0.50512 -1.0367 -0.40292 C 1.39656 -1.10037 -0.08349 H 0.90396 -1.30995 0.89031 H 1.46356 -2.07222 -0.60749 C 2.81417 0.99539 0.16441 H 3.61598 1.36723 0.82873 H 3.07151 1.35116 -0.85251 C 2.81201 -0.54551 0.16444 H 3.41882 -0.70772 -0.74791 H 3.29719 -1.13821 0.96181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 estimate D2E/DX2 ! ! R2 R(1,3) 1.5009 estimate D2E/DX2 ! ! R3 R(1,6) 1.3378 estimate D2E/DX2 ! ! R4 R(3,4) 1.1062 estimate D2E/DX2 ! ! R5 R(3,5) 1.1112 estimate D2E/DX2 ! ! R6 R(3,11) 1.5404 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.2776 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0361 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.4424 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.5215 estimate D2E/DX2 ! ! A4 A(1,3,4) 111.2078 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.7248 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.4846 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.038 estimate D2E/DX2 ! ! A8 A(4,3,11) 109.6983 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.5254 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.4422 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.0214 estimate D2E/DX2 ! ! A12 A(7,6,8) 109.2815 estimate D2E/DX2 ! ! A13 A(6,8,9) 70.2309 estimate D2E/DX2 ! ! A14 A(6,8,10) 122.4445 estimate D2E/DX2 ! ! A15 A(6,8,14) 126.0103 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0377 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5249 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.6978 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.039 estimate D2E/DX2 ! ! A20 A(3,11,13) 108.546 estimate D2E/DX2 ! ! A21 A(3,11,14) 114.4689 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9693 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7132 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7555 estimate D2E/DX2 ! ! A25 A(8,14,11) 111.1915 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5462 estimate D2E/DX2 ! ! A27 A(8,14,16) 109.0384 estimate D2E/DX2 ! ! A28 A(11,14,15) 98.3752 estimate D2E/DX2 ! ! A29 A(11,14,16) 122.3748 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9691 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.5849 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 101.8023 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -137.3557 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 165.5111 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -78.1017 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 42.7403 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 149.1972 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.8976 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -30.9053 estimate D2E/DX2 ! ! D11 D(1,3,11,12) -163.7644 estimate D2E/DX2 ! ! D12 D(1,3,11,13) 81.2267 estimate D2E/DX2 ! ! D13 D(1,3,11,14) -40.4603 estimate D2E/DX2 ! ! D14 D(4,3,11,12) 72.6045 estimate D2E/DX2 ! ! D15 D(4,3,11,13) -42.4044 estimate D2E/DX2 ! ! D16 D(4,3,11,14) -164.0914 estimate D2E/DX2 ! ! D17 D(5,3,11,12) -43.3917 estimate D2E/DX2 ! ! D18 D(5,3,11,13) -158.4006 estimate D2E/DX2 ! ! D19 D(5,3,11,14) 79.9124 estimate D2E/DX2 ! ! D20 D(1,6,8,9) 116.7888 estimate D2E/DX2 ! ! D21 D(1,6,8,10) -146.3543 estimate D2E/DX2 ! ! D22 D(1,6,8,14) 16.5462 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -90.1282 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 6.7287 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 169.6293 estimate D2E/DX2 ! ! D26 D(6,8,14,11) -15.18 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -122.3285 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 122.663 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -94.4661 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 158.3855 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 43.377 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 149.5386 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 42.3902 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -72.6183 estimate D2E/DX2 ! ! D35 D(3,11,14,8) 27.3387 estimate D2E/DX2 ! ! D36 D(3,11,14,15) 141.0354 estimate D2E/DX2 ! ! D37 D(3,11,14,16) -103.9653 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 150.2794 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -96.0239 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 18.9753 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -94.2335 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 19.4632 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 134.4625 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 0.307692 0.897436 0.000000 2 1 0 -0.501527 1.496096 -0.402731 3 6 0 1.477159 1.635307 0.583613 4 1 0 1.465322 2.701333 0.288626 5 1 0 1.390366 1.622318 1.691388 6 6 0 0.305795 -0.440400 -0.000096 7 1 0 -0.505120 -1.036702 -0.402915 8 6 0 1.396562 -1.100367 -0.083488 9 1 0 0.903965 -1.309951 0.890314 10 1 0 1.463562 -2.072223 -0.607490 11 6 0 2.814174 0.995392 0.164411 12 1 0 3.615976 1.367234 0.828733 13 1 0 3.071511 1.351158 -0.852512 14 6 0 2.812014 -0.545512 0.164444 15 1 0 3.418824 -0.707720 -0.747912 16 1 0 3.297186 -1.138206 0.961814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215277 0.000000 4 H 2.162743 2.408125 1.106150 0.000000 5 H 2.135048 2.824982 1.111246 1.771337 0.000000 6 C 1.337837 2.136329 2.453848 3.361302 2.879621 7 H 2.136327 2.532801 3.470202 4.281796 3.879350 8 C 2.276801 3.232070 2.816990 3.820487 3.250113 9 H 2.453723 3.394300 3.016150 4.094820 3.078393 10 H 3.244064 4.078774 3.894186 4.856939 4.351991 11 C 2.513778 3.400916 1.540400 2.178317 2.179891 12 H 3.442710 4.299644 2.169444 2.587827 2.400538 13 H 2.927684 3.604152 2.164522 2.388517 3.061242 14 C 2.894956 3.933116 2.591045 3.517244 3.008675 15 H 3.579810 4.510555 3.321565 4.063523 3.936229 16 H 3.742459 4.819932 3.338848 4.307083 3.433472 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.277608 1.929373 0.000000 9 H 1.380853 1.932000 1.111247 0.000000 10 H 2.090980 2.233799 1.106151 1.771335 0.000000 11 C 2.894914 3.933062 2.542299 3.080656 3.439512 12 H 3.861580 4.927403 3.441947 3.811315 4.304125 13 H 3.403745 4.323922 3.067055 3.849312 3.790128 14 C 2.513813 3.400962 1.540402 2.179887 2.178314 15 H 3.212731 3.952795 2.164527 3.061207 2.388439 16 H 3.218792 4.041079 2.169438 2.400441 2.587911 11 12 13 14 15 11 C 0.000000 12 H 1.105657 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.024481 2.613448 2.090585 1.107665 0.000000 16 H 2.328388 2.529143 3.088630 1.105656 1.767279 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 0.394676 -1.368720 -0.157860 2 1 0 0.568101 -2.347005 -0.591801 3 6 0 -1.016344 -1.034647 0.229603 4 1 0 -1.734043 -1.745578 -0.221013 5 1 0 -1.120727 -1.149066 1.330003 6 6 0 1.364176 -0.469090 0.043494 7 1 0 2.403565 -0.643821 -0.210599 8 6 0 1.121354 0.784027 -0.011436 9 1 0 1.452922 0.509987 1.013178 10 1 0 1.861077 1.515955 -0.386488 11 6 0 -1.387067 0.404453 -0.175841 12 1 0 -2.298519 0.709668 0.370580 13 1 0 -1.659544 0.408896 -1.249461 14 6 0 -0.270447 1.440648 0.056216 15 1 0 -0.419287 2.046009 -0.859375 16 1 0 -0.291632 2.154926 0.899919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9296578 4.6641907 2.5947583 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 148.2031174043 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) = 0.138223499142 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.14894 -0.99494 -0.94172 -0.79857 -0.77062 Alpha occ. eigenvalues -- -0.63203 -0.61989 -0.56957 -0.54005 -0.50994 Alpha occ. eigenvalues -- -0.49210 -0.48174 -0.47220 -0.41329 -0.40957 Alpha occ. eigenvalues -- -0.39724 -0.29932 Alpha virt. eigenvalues -- 0.05381 0.14442 0.15737 0.16474 0.17653 Alpha virt. eigenvalues -- 0.18554 0.19692 0.20632 0.21844 0.22241 Alpha virt. eigenvalues -- 0.23180 0.23615 0.23890 0.24295 0.24546 Alpha virt. eigenvalues -- 0.24924 0.25324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.227035 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860110 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.235795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873751 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867908 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136858 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858288 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.376365 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.775280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244314 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880567 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.869240 0.000000 0.000000 0.000000 14 C 0.000000 4.212693 0.000000 0.000000 15 H 0.000000 0.000000 0.872407 0.000000 16 H 0.000000 0.000000 0.000000 0.874986 Mulliken charges: 1 1 C -0.227035 2 H 0.139890 3 C -0.235795 4 H 0.126249 5 H 0.132092 6 C -0.136858 7 H 0.141712 8 C -0.376365 9 H 0.224720 10 H 0.165597 11 C -0.244314 12 H 0.119433 13 H 0.130760 14 C -0.212693 15 H 0.127593 16 H 0.125014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087145 3 C 0.022546 6 C 0.004854 8 C 0.013952 11 C 0.005879 14 C 0.039914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3784 Y= 0.8955 Z= 0.7569 Tot= 1.2321 N-N= 1.482031174043D+02 E-N=-2.538602507860D+02 KE=-2.128607978738D+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 -0.014179098 0.039696744 0.010496680 2 1 -0.003535795 -0.000200280 0.009491517 3 6 0.001068914 -0.001172233 -0.003156694 4 1 -0.000096834 -0.000387710 -0.000116496 5 1 -0.000480295 0.000044519 -0.000797147 6 6 -0.213426912 0.164851976 -0.101523516 7 1 -0.031539230 0.003498817 -0.000258463 8 6 0.230350095 -0.148588758 0.013082645 9 1 0.031125093 -0.069725692 0.093093029 10 1 0.000853675 0.001990779 -0.008465689 11 6 0.002386385 0.003519718 0.016988203 12 1 0.000599464 0.000104902 0.000059765 13 1 -0.001041015 -0.000715081 -0.000049420 14 6 -0.003763742 0.007643259 -0.028547980 15 1 0.003953861 -0.014953458 -0.002910551 16 1 -0.002274567 0.014392495 0.002614117 ------------------------------------------------------------------- Cartesian Forces: Max 0.230350095 RMS 0.060826192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.307187365 RMS 0.037495911 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00327 0.00762 0.01569 0.02110 0.02717 Eigenvalues --- 0.03197 0.03388 0.03598 0.03958 0.04894 Eigenvalues --- 0.05217 0.05770 0.05789 0.07529 0.08582 Eigenvalues --- 0.08718 0.09261 0.10016 0.11287 0.12318 Eigenvalues --- 0.14296 0.15562 0.16000 0.19155 0.19521 Eigenvalues --- 0.21778 0.27578 0.27847 0.28260 0.31517 Eigenvalues --- 0.32468 0.32468 0.32848 0.32848 0.33011 Eigenvalues --- 0.33011 0.33064 0.33064 0.35495 0.35495 Eigenvalues --- 0.55464 0.70813 RFO step: Lambda=-1.87503520D-01 EMin= 3.26986291D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.05370661 RMS(Int)= 0.00241923 Iteration 2 RMS(Cart)= 0.00233154 RMS(Int)= 0.00067498 Iteration 3 RMS(Cart)= 0.00001095 RMS(Int)= 0.00067493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 -0.00100 0.00000 -0.00110 -0.00110 2.04769 R2 2.83630 0.00580 0.00000 0.00196 0.00192 2.83821 R3 2.52815 0.02510 0.00000 0.02422 0.02391 2.55206 R4 2.09032 -0.00034 0.00000 -0.00039 -0.00039 2.08993 R5 2.09995 -0.00076 0.00000 -0.00088 -0.00088 2.09907 R6 2.91093 0.01466 0.00000 0.00590 0.00571 2.91664 R7 2.04878 0.02176 0.00000 0.02391 0.02391 2.07270 R8 2.41433 0.30719 0.00000 0.20462 0.20463 2.61896 R9 2.09995 0.08093 0.00000 0.09419 0.09419 2.19414 R10 2.09032 0.00231 0.00000 0.00266 0.00266 2.09299 R11 2.91094 -0.00771 0.00000 -0.00213 -0.00194 2.90900 R12 2.08939 0.00051 0.00000 0.00058 0.00058 2.08997 R13 2.09319 -0.00043 0.00000 -0.00049 -0.00049 2.09269 R14 2.91189 0.01577 0.00000 0.01240 0.01270 2.92459 R15 2.09318 0.00675 0.00000 0.00780 0.00780 2.10099 R16 2.08939 -0.00683 0.00000 -0.00786 -0.00786 2.08153 A1 2.04266 0.00244 0.00000 0.00344 0.00350 2.04616 A2 2.15448 0.00330 0.00000 0.00492 0.00497 2.15945 A3 2.08604 -0.00575 0.00000 -0.00838 -0.00851 2.07754 A4 1.94094 -0.01252 0.00000 -0.01034 -0.01033 1.93062 A5 1.89761 -0.00289 0.00000 0.00177 0.00260 1.90021 A6 1.94577 0.02436 0.00000 0.01335 0.01198 1.95775 A7 1.85071 0.00320 0.00000 0.00077 0.00058 1.85129 A8 1.91460 -0.00579 0.00000 -0.00165 -0.00122 1.91338 A9 1.91158 -0.00754 0.00000 -0.00455 -0.00420 1.90738 A10 2.15447 -0.01163 0.00000 -0.02965 -0.03040 2.12407 A11 2.11222 -0.00912 0.00000 0.01317 0.01275 2.12498 A12 1.90732 0.02767 0.00000 0.03835 0.03842 1.94575 A13 1.22576 0.07478 0.00000 0.15309 0.15315 1.37891 A14 2.13706 0.02287 0.00000 0.01929 0.01854 2.15560 A15 2.19930 -0.05124 0.00000 -0.04886 -0.04978 2.14951 A16 1.85071 -0.01202 0.00000 -0.02691 -0.02921 1.82150 A17 1.91157 -0.04442 0.00000 -0.07139 -0.06932 1.84225 A18 1.91459 0.02091 0.00000 0.01187 0.01093 1.92552 A19 1.90309 -0.00660 0.00000 -0.00021 0.00036 1.90345 A20 1.89449 -0.01436 0.00000 -0.01423 -0.01495 1.87953 A21 1.99786 0.03455 0.00000 0.02524 0.02555 2.02340 A22 1.84951 0.00539 0.00000 0.00255 0.00254 1.85206 A23 1.91486 -0.01510 0.00000 -0.01222 -0.01281 1.90205 A24 1.89814 -0.00587 0.00000 -0.00275 -0.00234 1.89580 A25 1.94066 0.01511 0.00000 0.01946 0.02004 1.96070 A26 1.89449 -0.00346 0.00000 -0.00381 -0.00350 1.89099 A27 1.90308 -0.00316 0.00000 -0.00295 -0.00377 1.89930 A28 1.71697 0.00486 0.00000 0.01424 0.01368 1.73065 A29 2.13584 -0.01399 0.00000 -0.02465 -0.02441 2.11143 A30 1.84951 0.00107 0.00000 -0.00050 -0.00028 1.84923 D1 -0.25455 -0.00064 0.00000 -0.00759 -0.00769 -0.26225 D2 1.77679 -0.00563 0.00000 -0.01149 -0.01131 1.76547 D3 -2.39731 -0.00159 0.00000 -0.00758 -0.00719 -2.40450 D4 2.88871 0.00104 0.00000 0.00015 -0.00032 2.88840 D5 -1.36313 -0.00395 0.00000 -0.00375 -0.00394 -1.36707 D6 0.74596 0.00009 0.00000 0.00016 0.00018 0.74614 D7 0.00000 -0.00698 0.00000 -0.01827 -0.01770 -0.01770 D8 2.60398 0.01683 0.00000 0.04318 0.04304 2.64702 D9 3.13981 -0.00877 0.00000 -0.02654 -0.02559 3.11422 D10 -0.53940 0.01504 0.00000 0.03492 0.03515 -0.50425 D11 -2.85823 -0.00871 0.00000 -0.01360 -0.01432 -2.87255 D12 1.41767 -0.00387 0.00000 -0.00886 -0.00955 1.40813 D13 -0.70617 -0.00897 0.00000 -0.01180 -0.01248 -0.71865 D14 1.26719 -0.00544 0.00000 -0.00845 -0.00852 1.25866 D15 -0.74010 -0.00061 0.00000 -0.00371 -0.00375 -0.74385 D16 -2.86394 -0.00571 0.00000 -0.00665 -0.00668 -2.87062 D17 -0.75733 -0.00169 0.00000 -0.00584 -0.00614 -0.76347 D18 -2.76461 0.00314 0.00000 -0.00110 -0.00137 -2.76598 D19 1.39473 -0.00196 0.00000 -0.00404 -0.00430 1.39043 D20 2.03835 -0.01835 0.00000 -0.04655 -0.04887 1.98948 D21 -2.55437 0.00512 0.00000 0.00654 0.00682 -2.54754 D22 0.28879 -0.02482 0.00000 -0.07129 -0.07079 0.21799 D23 -1.57303 -0.00689 0.00000 -0.01097 -0.01217 -1.58521 D24 0.11744 0.01658 0.00000 0.04213 0.04352 0.16096 D25 2.96059 -0.01335 0.00000 -0.03571 -0.03410 2.92649 D26 -0.26494 0.02845 0.00000 0.06852 0.06753 -0.19742 D27 -2.13503 0.01740 0.00000 0.04462 0.04365 -2.09139 D28 2.14087 0.01968 0.00000 0.04882 0.04784 2.18871 D29 -1.64874 -0.02417 0.00000 -0.06488 -0.06481 -1.71356 D30 2.76435 -0.03522 0.00000 -0.08877 -0.08869 2.67566 D31 0.75707 -0.03294 0.00000 -0.08457 -0.08450 0.67257 D32 2.60994 0.00379 0.00000 0.00157 0.00158 2.61152 D33 0.73985 -0.00726 0.00000 -0.02232 -0.02230 0.71755 D34 -1.26743 -0.00498 0.00000 -0.01812 -0.01811 -1.28554 D35 0.47715 -0.00615 0.00000 -0.01758 -0.01883 0.45832 D36 2.46153 -0.00266 0.00000 -0.00847 -0.00893 2.45260 D37 -1.81454 -0.00398 0.00000 -0.00945 -0.01016 -1.82470 D38 2.62287 -0.00159 0.00000 -0.00911 -0.00992 2.61295 D39 -1.67593 0.00191 0.00000 0.00001 -0.00002 -1.67595 D40 0.33118 0.00058 0.00000 -0.00098 -0.00125 0.32994 D41 -1.64468 -0.00668 0.00000 -0.01428 -0.01510 -1.65978 D42 0.33970 -0.00319 0.00000 -0.00517 -0.00520 0.33450 D43 2.34681 -0.00451 0.00000 -0.00615 -0.00643 2.34038 Item Value Threshold Converged? Maximum Force 0.307187 0.000450 NO RMS Force 0.037496 0.000300 NO Maximum Displacement 0.235212 0.001800 NO RMS Displacement 0.054925 0.001200 NO Predicted change in Energy=-9.104833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282464 0.943456 -0.020095 2 1 0 -0.514546 1.562048 -0.415424 3 6 0 1.466334 1.647432 0.578760 4 1 0 1.472193 2.714758 0.289125 5 1 0 1.372947 1.629643 1.685463 6 6 0 0.258728 -0.406792 -0.029726 7 1 0 -0.594833 -0.965372 -0.432769 8 6 0 1.423477 -1.156387 -0.076331 9 1 0 1.023235 -1.434420 0.977536 10 1 0 1.505376 -2.126744 -0.603957 11 6 0 2.802234 0.991770 0.169337 12 1 0 3.603627 1.356563 0.838555 13 1 0 3.058952 1.355832 -0.844519 14 6 0 2.821269 -0.555698 0.158256 15 1 0 3.430354 -0.718639 -0.757469 16 1 0 3.321655 -1.122257 0.959458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083589 0.000000 3 C 1.501918 2.218012 0.000000 4 H 2.156058 2.402554 1.105942 0.000000 5 H 2.137507 2.825054 1.110779 1.771182 0.000000 6 C 1.350491 2.150127 2.459350 3.364260 2.886248 7 H 2.140929 2.528754 3.478268 4.282183 3.884993 8 C 2.390484 3.355712 2.879649 3.888663 3.296730 9 H 2.682966 3.644712 3.138976 4.229794 3.164165 10 H 3.355971 4.209847 3.955344 4.923296 4.401071 11 C 2.527343 3.415873 1.543420 2.179919 2.179078 12 H 3.455150 4.309760 2.172583 2.586422 2.401616 13 H 2.925511 3.605071 2.155733 2.376896 3.052604 14 C 2.953778 3.992695 2.620392 3.540200 3.034092 15 H 3.635312 4.569547 3.352786 4.088762 3.964249 16 H 3.803075 4.879778 3.355343 4.311907 3.449275 6 7 8 9 10 6 C 0.000000 7 H 1.096823 0.000000 8 C 1.385895 2.058424 0.000000 9 H 1.629437 2.197068 1.161090 0.000000 10 H 2.200479 2.406027 1.107561 1.792454 0.000000 11 C 2.909472 3.966485 2.564352 3.115192 3.464817 12 H 3.879650 4.963337 3.450360 3.803594 4.314734 13 H 3.407636 4.348295 3.094533 3.905065 3.820969 14 C 2.573738 3.490974 1.539377 2.162475 2.186488 15 H 3.268955 4.045792 2.164053 3.052344 2.389951 16 H 3.297256 4.159542 2.162662 2.319593 2.598487 11 12 13 14 15 11 C 0.000000 12 H 1.105965 0.000000 13 H 1.107406 1.769013 0.000000 14 C 1.547625 2.175232 2.171634 0.000000 15 H 2.044262 2.623696 2.109253 1.111794 0.000000 16 H 2.315859 2.497734 3.076405 1.101500 1.767077 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 -0.133815 -1.457190 -0.157192 2 1 0 -0.334179 -2.437279 -0.573658 3 6 0 -1.318519 -0.623605 0.239508 4 1 0 -2.247221 -1.032627 -0.200176 5 1 0 -1.447438 -0.683678 1.341144 6 6 0 1.108443 -0.961388 0.029360 7 1 0 2.004469 -1.542326 -0.220981 8 6 0 1.362075 0.400781 -0.000129 9 1 0 1.594504 0.156265 1.110870 10 1 0 2.302439 0.839366 -0.387493 11 6 0 -1.155814 0.854231 -0.174828 12 1 0 -1.898800 1.465976 0.370055 13 1 0 -1.419294 0.933927 -1.247476 14 6 0 0.250519 1.465144 0.035305 15 1 0 0.319378 2.074045 -0.892372 16 1 0 0.448801 2.158478 0.867936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6888231 4.6263396 2.5208522 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 146.7461878405 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984258 0.004651 -0.000461 0.176676 Ang= 20.36 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) = 0.608803993752E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0029 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 -0.001556473 0.000879140 0.010845417 2 1 -0.003500242 -0.001078303 0.008983601 3 6 0.001887102 -0.003149117 -0.003777814 4 1 0.000775176 0.000090021 0.000129127 5 1 -0.000961161 -0.000233068 -0.000650270 6 6 -0.073605745 0.077757640 -0.085268708 7 1 -0.010871257 0.004434535 0.005465599 8 6 0.071570293 -0.065380196 0.061098302 9 1 0.027540171 -0.034621206 0.025266943 10 1 -0.005442049 0.010188680 -0.007632641 11 6 0.000629925 0.000242344 0.014238566 12 1 0.000035203 0.000457577 0.000046307 13 1 -0.000227543 -0.001195312 -0.000326356 14 6 -0.008100192 0.011437606 -0.031287434 15 1 0.002996184 -0.012400432 -0.000705695 16 1 -0.001169394 0.012570092 0.003575055 ------------------------------------------------------------------- Cartesian Forces: Max 0.085268708 RMS 0.027681238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112106151 RMS 0.014895499 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.73D-02 DEPred=-9.10D-02 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1015D+00 Trust test= 8.49D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00753 0.01571 0.02103 0.02751 Eigenvalues --- 0.03310 0.03349 0.03558 0.03961 0.04850 Eigenvalues --- 0.05158 0.05756 0.06474 0.07737 0.08790 Eigenvalues --- 0.08873 0.09360 0.10413 0.12128 0.12473 Eigenvalues --- 0.14540 0.15345 0.16000 0.19478 0.19684 Eigenvalues --- 0.21991 0.27602 0.27845 0.28287 0.31528 Eigenvalues --- 0.32468 0.32838 0.32848 0.32940 0.33011 Eigenvalues --- 0.33057 0.33064 0.34310 0.35494 0.35927 Eigenvalues --- 0.56087 0.84346 RFO step: Lambda=-8.24110853D-02 EMin= 3.19475114D-03 Quartic linear search produced a step of 1.28250. Iteration 1 RMS(Cart)= 0.07717901 RMS(Int)= 0.03529571 Iteration 2 RMS(Cart)= 0.03396334 RMS(Int)= 0.00677682 Iteration 3 RMS(Cart)= 0.00199971 RMS(Int)= 0.00652613 Iteration 4 RMS(Cart)= 0.00000543 RMS(Int)= 0.00652613 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00652613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04769 -0.00132 -0.00141 -0.00420 -0.00560 2.04208 R2 2.83821 0.00093 0.00246 -0.01244 -0.00834 2.82988 R3 2.55206 -0.00548 0.03067 -0.05813 -0.02784 2.52422 R4 2.08993 0.00006 -0.00050 0.00106 0.00056 2.09048 R5 2.09907 -0.00056 -0.00113 -0.00120 -0.00233 2.09674 R6 2.91664 0.00033 0.00732 -0.03018 -0.02255 2.89409 R7 2.07270 0.00419 0.03067 -0.02679 0.00388 2.07658 R8 2.61896 0.11211 0.26244 -0.12214 0.13890 2.75787 R9 2.19414 0.02173 0.12080 -0.07118 0.04962 2.24376 R10 2.09299 -0.00569 0.00342 -0.03428 -0.03086 2.06212 R11 2.90900 -0.00467 -0.00249 -0.00637 -0.00963 2.89937 R12 2.08997 0.00020 0.00075 -0.00009 0.00065 2.09062 R13 2.09269 -0.00015 -0.00063 0.00021 -0.00042 2.09227 R14 2.92459 0.00169 0.01629 -0.02947 -0.01268 2.91191 R15 2.10099 0.00404 0.01001 0.00549 0.01550 2.11648 R16 2.08153 -0.00440 -0.01007 -0.00709 -0.01716 2.06437 A1 2.04616 0.00035 0.00448 -0.00485 0.00077 2.04693 A2 2.15945 -0.00042 0.00638 -0.01435 -0.00736 2.15209 A3 2.07754 0.00006 -0.01091 0.01894 0.00557 2.08311 A4 1.93062 -0.00424 -0.01324 0.00484 -0.00656 1.92405 A5 1.90021 -0.00035 0.00334 0.00548 0.01431 1.91452 A6 1.95775 0.00722 0.01536 -0.01750 -0.01403 1.94372 A7 1.85129 0.00096 0.00074 -0.00151 -0.00233 1.84896 A8 1.91338 -0.00176 -0.00156 0.00137 0.00119 1.91457 A9 1.90738 -0.00219 -0.00539 0.00839 0.00831 1.91568 A10 2.12407 -0.00606 -0.03899 -0.00738 -0.05676 2.06731 A11 2.12498 0.00010 0.01636 0.03881 0.04042 2.16540 A12 1.94575 0.01186 0.04928 0.04402 0.08760 2.03334 A13 1.37891 0.03953 0.19641 0.25424 0.45665 1.83555 A14 2.15560 0.00317 0.02378 -0.08913 -0.08323 2.07237 A15 2.14951 -0.02398 -0.06385 -0.00931 -0.09326 2.05626 A16 1.82150 -0.00849 -0.03746 -0.04510 -0.08111 1.74039 A17 1.84225 -0.01693 -0.08890 0.00375 -0.07783 1.76442 A18 1.92552 0.01396 0.01402 0.01655 0.00504 1.93056 A19 1.90345 -0.00060 0.00046 0.01341 0.01856 1.92201 A20 1.87953 -0.00544 -0.01918 0.00874 -0.01531 1.86422 A21 2.02340 0.01040 0.03276 -0.03207 0.00103 2.02443 A22 1.85206 0.00170 0.00326 -0.00256 0.00079 1.85285 A23 1.90205 -0.00531 -0.01643 0.01009 -0.00858 1.89347 A24 1.89580 -0.00134 -0.00300 0.00446 0.00339 1.89918 A25 1.96070 0.00994 0.02570 0.03323 0.05387 2.01457 A26 1.89099 -0.00279 -0.00449 -0.00410 -0.00887 1.88211 A27 1.89930 -0.00044 -0.00484 0.00796 -0.00112 1.89819 A28 1.73065 0.00476 0.01755 0.07700 0.09128 1.82193 A29 2.11143 -0.01170 -0.03131 -0.09614 -0.12134 1.99009 A30 1.84923 0.00050 -0.00036 -0.00731 -0.00460 1.84462 D1 -0.26225 -0.00199 -0.00987 -0.03947 -0.04872 -0.31097 D2 1.76547 -0.00343 -0.01451 -0.03534 -0.04690 1.71857 D3 -2.40450 -0.00176 -0.00922 -0.03234 -0.03585 -2.44035 D4 2.88840 0.00023 -0.00041 -0.00776 -0.01003 2.87837 D5 -1.36707 -0.00121 -0.00505 -0.00364 -0.00821 -1.37528 D6 0.74614 0.00046 0.00023 -0.00063 0.00284 0.74898 D7 -0.01770 -0.00421 -0.02270 -0.01655 -0.03016 -0.04786 D8 2.64702 0.01385 0.05520 0.18675 0.24162 2.88864 D9 3.11422 -0.00658 -0.03281 -0.05037 -0.07126 3.04296 D10 -0.50425 0.01148 0.04508 0.15292 0.20052 -0.30373 D11 -2.87255 -0.00410 -0.01837 -0.02374 -0.04665 -2.91920 D12 1.40813 -0.00292 -0.01224 -0.03218 -0.04879 1.35934 D13 -0.71865 -0.00403 -0.01601 -0.02299 -0.04217 -0.76082 D14 1.25866 -0.00240 -0.01093 -0.01879 -0.02955 1.22912 D15 -0.74385 -0.00123 -0.00481 -0.02723 -0.03168 -0.77553 D16 -2.87062 -0.00233 -0.00857 -0.01803 -0.02507 -2.89569 D17 -0.76347 -0.00134 -0.00788 -0.02249 -0.03215 -0.79562 D18 -2.76598 -0.00016 -0.00175 -0.03093 -0.03429 -2.80027 D19 1.39043 -0.00127 -0.00552 -0.02174 -0.02767 1.36276 D20 1.98948 -0.01440 -0.06268 -0.11345 -0.18452 1.80496 D21 -2.54754 0.00037 0.00875 0.00166 -0.00433 -2.55187 D22 0.21799 -0.02051 -0.09079 -0.27800 -0.36116 -0.14317 D23 -1.58521 -0.00212 -0.01561 0.05837 0.04712 -1.53809 D24 0.16096 0.01264 0.05581 0.17348 0.22730 0.38826 D25 2.92649 -0.00823 -0.04373 -0.10618 -0.12953 2.79697 D26 -0.19742 0.01904 0.08660 0.21464 0.29314 0.09572 D27 -2.09139 0.01006 0.05598 0.10936 0.15846 -1.93293 D28 2.18871 0.01118 0.06135 0.11598 0.16908 2.35779 D29 -1.71356 -0.01251 -0.08312 -0.09541 -0.17843 -1.89198 D30 2.67566 -0.02148 -0.11375 -0.20069 -0.31311 2.36255 D31 0.67257 -0.02036 -0.10837 -0.19407 -0.30249 0.37008 D32 2.61152 -0.00029 0.00202 -0.05258 -0.05156 2.55996 D33 0.71755 -0.00927 -0.02860 -0.15786 -0.18624 0.53131 D34 -1.28554 -0.00815 -0.02323 -0.15124 -0.17562 -1.46116 D35 0.45832 -0.00502 -0.02415 -0.05999 -0.09512 0.36320 D36 2.45260 -0.00211 -0.01145 -0.01233 -0.02692 2.42568 D37 -1.82470 -0.00331 -0.01303 -0.00866 -0.02857 -1.85326 D38 2.61295 -0.00250 -0.01272 -0.05748 -0.07660 2.53636 D39 -1.67595 0.00041 -0.00002 -0.00982 -0.00840 -1.68435 D40 0.32994 -0.00080 -0.00160 -0.00614 -0.01004 0.31990 D41 -1.65978 -0.00404 -0.01936 -0.05273 -0.07843 -1.73821 D42 0.33450 -0.00113 -0.00667 -0.00507 -0.01023 0.32427 D43 2.34038 -0.00234 -0.00824 -0.00139 -0.01187 2.32851 Item Value Threshold Converged? Maximum Force 0.112106 0.000450 NO RMS Force 0.014895 0.000300 NO Maximum Displacement 0.512773 0.001800 NO RMS Displacement 0.103476 0.001200 NO Predicted change in Energy=-3.645887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289014 0.981497 -0.075996 2 1 0 -0.508419 1.619003 -0.430161 3 6 0 1.456803 1.646080 0.585156 4 1 0 1.477239 2.723074 0.333312 5 1 0 1.342344 1.593084 1.687511 6 6 0 0.250909 -0.351567 -0.151794 7 1 0 -0.654181 -0.827336 -0.554274 8 6 0 1.413514 -1.214416 0.031751 9 1 0 1.294582 -1.668146 1.122520 10 1 0 1.477878 -2.137974 -0.545895 11 6 0 2.778698 0.993704 0.169886 12 1 0 3.596840 1.337486 0.830477 13 1 0 3.019317 1.373543 -0.841882 14 6 0 2.790838 -0.546839 0.138261 15 1 0 3.368078 -0.801683 -0.787069 16 1 0 3.340012 -1.004319 0.964395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080623 0.000000 3 C 1.497506 2.212170 0.000000 4 H 2.147674 2.396810 1.106236 0.000000 5 H 2.143246 2.812566 1.109548 1.768878 0.000000 6 C 1.335760 2.130073 2.447013 3.345539 2.890665 7 H 2.095290 2.453818 3.445626 4.235112 3.856183 8 C 2.469442 3.454772 2.913858 3.949535 3.260163 9 H 3.077047 4.057953 3.361424 4.465314 3.310154 10 H 3.371246 4.251311 3.949531 4.939919 4.350548 11 C 2.501826 3.399440 1.531487 2.170536 2.173834 12 H 3.448208 4.303674 2.176045 2.580647 2.425406 13 H 2.862663 3.560153 2.133581 2.362270 3.042740 14 C 2.939530 3.987363 2.605429 3.529294 3.012903 15 H 3.628497 4.584139 3.395220 4.153846 3.995254 16 H 3.786089 4.861792 3.273365 4.214457 3.355604 6 7 8 9 10 6 C 0.000000 7 H 1.098878 0.000000 8 C 1.459400 2.183717 0.000000 9 H 2.108675 2.704862 1.187347 0.000000 10 H 2.202730 2.502702 1.091228 1.742970 0.000000 11 C 2.881484 3.952879 2.599731 3.193048 3.465817 12 H 3.874663 4.967411 3.452112 3.797302 4.296885 13 H 3.334114 4.291990 3.168496 4.010668 3.846349 14 C 2.563884 3.525115 1.534283 2.113025 2.173395 15 H 3.212931 4.029071 2.158966 2.949012 2.327379 16 H 3.348809 4.276828 2.150665 2.156259 2.652111 11 12 13 14 15 11 C 0.000000 12 H 1.106310 0.000000 13 H 1.107181 1.769637 0.000000 14 C 1.540915 2.163211 2.168121 0.000000 15 H 2.118147 2.691622 2.203689 1.119994 0.000000 16 H 2.222254 2.359649 3.003283 1.092419 1.763370 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 -0.989260 -1.091967 -0.149793 2 1 0 -1.758177 -1.772008 -0.487517 3 6 0 -1.423267 0.274092 0.283851 4 1 0 -2.436224 0.494397 -0.102339 5 1 0 -1.505086 0.306889 1.389892 6 6 0 0.298937 -1.431481 -0.052159 7 1 0 0.586667 -2.466175 -0.284873 8 6 0 1.387645 -0.472206 0.103897 9 1 0 1.693624 -0.533155 1.249521 10 1 0 2.351988 -0.693591 -0.356331 11 6 0 -0.443214 1.349125 -0.194951 12 1 0 -0.648455 2.307224 0.318707 13 1 0 -0.656896 1.522481 -1.267396 14 6 0 1.053202 1.018873 -0.033423 15 1 0 1.523892 1.390336 -0.979389 16 1 0 1.544408 1.564986 0.775190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6666644 4.5563573 2.5151187 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 146.2487584966 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950898 0.011118 -0.004767 0.309269 Ang= 36.06 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) = 0.101507947832E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0005 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 0.002787222 0.001640019 0.011081523 2 1 -0.002901922 0.000973510 0.003189018 3 6 0.000543467 0.002678550 -0.000892479 4 1 0.001056945 0.001144325 0.000700880 5 1 -0.001553493 -0.000703526 -0.000033700 6 6 -0.016690543 0.004961431 -0.033511909 7 1 0.002501284 -0.002622189 0.002753607 8 6 0.013003438 -0.024048766 0.064055957 9 1 -0.002987941 0.006464627 -0.021642546 10 1 -0.005279497 0.001961977 -0.011397098 11 6 0.004756369 -0.001286764 0.002860976 12 1 -0.000586341 0.001261527 0.000279918 13 1 0.001831318 -0.000970239 -0.001488269 14 6 0.000771852 0.008126459 -0.025007898 15 1 -0.000022808 -0.003187724 0.003613096 16 1 0.002770649 0.003606784 0.005438925 ------------------------------------------------------------------- Cartesian Forces: Max 0.064055957 RMS 0.012870896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022053246 RMS 0.004174693 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.07D-02 DEPred=-3.65D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1627D+00 Trust test= 1.39D+00 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00765 0.01586 0.02104 0.02766 Eigenvalues --- 0.03239 0.03400 0.03521 0.04191 0.04770 Eigenvalues --- 0.05037 0.05757 0.06439 0.08211 0.08811 Eigenvalues --- 0.08901 0.09246 0.10268 0.11782 0.12387 Eigenvalues --- 0.13277 0.15791 0.15983 0.20018 0.20298 Eigenvalues --- 0.21592 0.27388 0.27745 0.28484 0.31416 Eigenvalues --- 0.32468 0.32843 0.32851 0.33009 0.33049 Eigenvalues --- 0.33064 0.33209 0.34836 0.35510 0.36045 Eigenvalues --- 0.56572 0.66680 RFO step: Lambda=-1.35350445D-02 EMin= 3.02777676D-03 Quartic linear search produced a step of 0.21459. Iteration 1 RMS(Cart)= 0.04169827 RMS(Int)= 0.00498098 Iteration 2 RMS(Cart)= 0.00405673 RMS(Int)= 0.00319195 Iteration 3 RMS(Cart)= 0.00002713 RMS(Int)= 0.00319186 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00319186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 0.00167 -0.00120 0.00609 0.00489 2.04697 R2 2.82988 0.00317 -0.00179 0.01025 0.00861 2.83849 R3 2.52422 0.00575 -0.00597 0.01807 0.01161 2.53583 R4 2.09048 0.00097 0.00012 0.00322 0.00334 2.09382 R5 2.09674 0.00016 -0.00050 0.00085 0.00035 2.09709 R6 2.89409 0.00396 -0.00484 0.01572 0.01058 2.90467 R7 2.07658 -0.00193 0.00083 -0.00547 -0.00464 2.07194 R8 2.75787 0.01502 0.02981 0.00929 0.03858 2.79645 R9 2.24376 -0.02205 0.01065 -0.07836 -0.06771 2.17605 R10 2.06212 0.00406 -0.00662 0.01862 0.01200 2.07412 R11 2.89937 0.00796 -0.00207 0.03440 0.03278 2.93215 R12 2.09062 0.00013 0.00014 0.00036 0.00050 2.09113 R13 2.09227 0.00143 -0.00009 0.00492 0.00483 2.09710 R14 2.91191 -0.00016 -0.00272 -0.00207 -0.00417 2.90774 R15 2.11648 -0.00227 0.00333 -0.00965 -0.00633 2.11016 R16 2.06437 0.00400 -0.00368 0.01573 0.01204 2.07642 A1 2.04693 -0.00196 0.00017 -0.01024 -0.00866 2.03827 A2 2.15209 -0.00158 -0.00158 -0.00586 -0.00605 2.14604 A3 2.08311 0.00357 0.00120 0.01701 0.01520 2.09831 A4 1.92405 -0.00006 -0.00141 0.01123 0.01071 1.93476 A5 1.91452 -0.00069 0.00307 -0.01615 -0.01121 1.90331 A6 1.94372 0.00079 -0.00301 0.00467 -0.00280 1.94092 A7 1.84896 0.00004 -0.00050 -0.00147 -0.00254 1.84642 A8 1.91457 -0.00060 0.00025 0.00095 0.00246 1.91703 A9 1.91568 0.00047 0.00178 0.00041 0.00337 1.91905 A10 2.06731 0.00605 -0.01218 0.04376 0.02805 2.09536 A11 2.16540 -0.00452 0.00867 -0.01349 -0.01365 2.15175 A12 2.03334 -0.00061 0.01880 -0.01366 0.00171 2.03506 A13 1.83555 -0.00140 0.09799 -0.01847 0.08140 1.91695 A14 2.07237 -0.00538 -0.01786 -0.08223 -0.10874 1.96363 A15 2.05626 -0.00331 -0.02001 -0.00840 -0.04022 2.01604 A16 1.74039 0.00118 -0.01741 0.04829 0.03406 1.77445 A17 1.76442 0.00866 -0.01670 0.11521 0.09847 1.86289 A18 1.93056 0.00344 0.00108 -0.00325 -0.01884 1.91171 A19 1.92201 -0.00020 0.00398 -0.01427 -0.00878 1.91323 A20 1.86422 0.00132 -0.00329 0.02860 0.02442 1.88864 A21 2.02443 -0.00111 0.00022 -0.01756 -0.01844 2.00599 A22 1.85285 -0.00034 0.00017 -0.00165 -0.00156 1.85129 A23 1.89347 0.00049 -0.00184 0.00581 0.00355 1.89702 A24 1.89918 -0.00011 0.00073 0.00064 0.00226 1.90145 A25 2.01457 0.00379 0.01156 0.00769 0.01699 2.03156 A26 1.88211 -0.00101 -0.00190 0.01075 0.00769 1.88980 A27 1.89819 0.00082 -0.00024 0.00499 0.00302 1.90121 A28 1.82193 0.00180 0.01959 0.03157 0.04973 1.87166 A29 1.99009 -0.00568 -0.02604 -0.04843 -0.07238 1.91771 A30 1.84462 0.00024 -0.00099 -0.00295 -0.00236 1.84226 D1 -0.31097 0.00002 -0.01045 -0.00367 -0.01444 -0.32541 D2 1.71857 -0.00037 -0.01006 -0.00843 -0.01797 1.70061 D3 -2.44035 0.00028 -0.00769 -0.01582 -0.02311 -2.46347 D4 2.87837 -0.00075 -0.00215 -0.02401 -0.02701 2.85136 D5 -1.37528 -0.00114 -0.00176 -0.02876 -0.03054 -1.40582 D6 0.74898 -0.00049 0.00061 -0.03615 -0.03569 0.71329 D7 -0.04786 0.00069 -0.00647 0.01836 0.01250 -0.03535 D8 2.88864 0.00613 0.05185 0.11550 0.16736 3.05599 D9 3.04296 0.00151 -0.01529 0.03992 0.02586 3.06882 D10 -0.30373 0.00695 0.04303 0.13706 0.18071 -0.12302 D11 -2.91920 -0.00075 -0.01001 -0.00503 -0.01592 -2.93512 D12 1.35934 -0.00097 -0.01047 -0.01146 -0.02287 1.33646 D13 -0.76082 -0.00111 -0.00905 -0.02246 -0.03197 -0.79279 D14 1.22912 -0.00080 -0.00634 -0.02304 -0.02932 1.19979 D15 -0.77553 -0.00102 -0.00680 -0.02947 -0.03628 -0.81181 D16 -2.89569 -0.00116 -0.00538 -0.04047 -0.04537 -2.94106 D17 -0.79562 -0.00077 -0.00690 -0.02204 -0.02961 -0.82523 D18 -2.80027 -0.00099 -0.00736 -0.02846 -0.03657 -2.83683 D19 1.36276 -0.00113 -0.00594 -0.03946 -0.04566 1.31710 D20 1.80496 -0.00080 -0.03959 -0.03074 -0.06965 1.73531 D21 -2.55187 -0.00294 -0.00093 -0.02393 -0.03305 -2.58493 D22 -0.14317 -0.00890 -0.07750 -0.15653 -0.22901 -0.37218 D23 -1.53809 0.00527 0.01011 0.07086 0.08317 -1.45492 D24 0.38826 0.00313 0.04878 0.07767 0.11977 0.50803 D25 2.79697 -0.00284 -0.02779 -0.05493 -0.07619 2.72077 D26 0.09572 0.00538 0.06290 0.07847 0.13877 0.23450 D27 -1.93293 0.00157 0.03400 0.02685 0.05867 -1.87426 D28 2.35779 0.00140 0.03628 0.02223 0.05590 2.41369 D29 -1.89198 0.00281 -0.03829 0.02821 -0.01007 -1.90206 D30 2.36255 -0.00100 -0.06719 -0.02340 -0.09017 2.27238 D31 0.37008 -0.00117 -0.06491 -0.02802 -0.09295 0.27714 D32 2.55996 -0.00336 -0.01106 -0.07530 -0.08674 2.47322 D33 0.53131 -0.00717 -0.03997 -0.12692 -0.16684 0.36447 D34 -1.46116 -0.00734 -0.03769 -0.13154 -0.16962 -1.63078 D35 0.36320 -0.00110 -0.02041 0.00030 -0.02299 0.34021 D36 2.42568 0.00094 -0.00578 0.03913 0.03291 2.45859 D37 -1.85326 -0.00046 -0.00613 0.03117 0.02270 -1.83056 D38 2.53636 -0.00179 -0.01644 -0.02701 -0.04514 2.49122 D39 -1.68435 0.00025 -0.00180 0.01182 0.01076 -1.67359 D40 0.31990 -0.00115 -0.00215 0.00386 0.00055 0.32044 D41 -1.73821 -0.00198 -0.01683 -0.02553 -0.04389 -1.78210 D42 0.32427 0.00006 -0.00220 0.01330 0.01201 0.33628 D43 2.32851 -0.00134 -0.00255 0.00534 0.00180 2.33031 Item Value Threshold Converged? Maximum Force 0.022053 0.000450 NO RMS Force 0.004175 0.000300 NO Maximum Displacement 0.170244 0.001800 NO RMS Displacement 0.043006 0.001200 NO Predicted change in Energy=-8.128283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288056 0.981717 -0.068061 2 1 0 -0.525158 1.627343 -0.376598 3 6 0 1.463853 1.642847 0.592697 4 1 0 1.478925 2.729250 0.375504 5 1 0 1.356386 1.556459 1.693832 6 6 0 0.258196 -0.351630 -0.216402 7 1 0 -0.630238 -0.837627 -0.636686 8 6 0 1.404665 -1.230413 0.104862 9 1 0 1.252732 -1.707421 1.141862 10 1 0 1.449706 -2.115765 -0.542287 11 6 0 2.786892 1.002592 0.142954 12 1 0 3.610120 1.355067 0.793008 13 1 0 3.021527 1.371350 -0.877088 14 6 0 2.792011 -0.536065 0.131373 15 1 0 3.362230 -0.858285 -0.773018 16 1 0 3.363563 -0.914229 0.990248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083210 0.000000 3 C 1.502063 2.212676 0.000000 4 H 2.160739 2.407531 1.108004 0.000000 5 H 2.139141 2.798555 1.109734 1.768740 0.000000 6 C 1.341905 2.134395 2.467019 3.366356 2.914758 7 H 2.115800 2.480879 3.471217 4.265643 3.887112 8 C 2.483996 3.481779 2.914980 3.969596 3.208397 9 H 3.102576 4.072747 3.401536 4.508050 3.311847 10 H 3.341963 4.235374 3.926264 4.931264 4.300484 11 C 2.507817 3.410268 1.537085 2.178580 2.181362 12 H 3.452092 4.306116 2.174719 2.569957 2.435438 13 H 2.877186 3.590960 2.158779 2.406761 3.068646 14 C 2.934830 3.992741 2.593161 3.527900 2.980093 15 H 3.651455 4.631121 3.424132 4.211455 3.992462 16 H 3.764754 4.842521 3.210231 4.147857 3.260075 6 7 8 9 10 6 C 0.000000 7 H 1.096425 0.000000 8 C 1.479817 2.201137 0.000000 9 H 2.161516 2.732280 1.151516 0.000000 10 H 2.153617 2.443095 1.097579 1.744105 0.000000 11 C 2.890909 3.958664 2.626464 3.270418 3.461469 12 H 3.894497 4.983228 3.467316 3.880439 4.300823 13 H 3.322824 4.274664 3.216774 4.084559 3.839620 14 C 2.564211 3.520318 1.551629 2.182325 2.179691 15 H 3.193986 3.994848 2.177433 2.972840 2.300487 16 H 3.378731 4.313146 2.172823 2.260032 2.730421 11 12 13 14 15 11 C 0.000000 12 H 1.106577 0.000000 13 H 1.109739 1.770854 0.000000 14 C 1.538709 2.164126 2.169770 0.000000 15 H 2.152413 2.722649 2.257916 1.116647 0.000000 16 H 2.173628 2.291157 2.971162 1.098793 1.764154 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 -0.773769 -1.256869 -0.133804 2 1 0 -1.420518 -2.077141 -0.420535 3 6 0 -1.445261 0.014789 0.299989 4 1 0 -2.497155 0.043587 -0.046942 5 1 0 -1.492043 0.039837 1.408454 6 6 0 0.564473 -1.354290 -0.115674 7 1 0 1.049302 -2.304980 -0.367224 8 6 0 1.458200 -0.210628 0.172677 9 1 0 1.804018 -0.252076 1.270257 10 1 0 2.413393 -0.278171 -0.363721 11 6 0 -0.690177 1.248032 -0.221152 12 1 0 -1.072400 2.157218 0.280644 13 1 0 -0.926309 1.369549 -1.298647 14 6 0 0.837765 1.194405 -0.047540 15 1 0 1.291023 1.637184 -0.966999 16 1 0 1.143307 1.852356 0.777742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082808 4.5363056 2.5091764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9457001339 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995704 0.000473 -0.000463 -0.092591 Ang= 10.63 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) = 0.568769870682E-03 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0000 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 0.003232628 -0.005875036 0.005739761 2 1 -0.000753773 0.000098495 0.000946218 3 6 -0.000148348 -0.000382219 -0.002509320 4 1 0.000442660 -0.000770495 0.000051506 5 1 -0.000356333 -0.000644975 -0.000053442 6 6 -0.008341749 0.008987326 -0.009146072 7 1 0.003831264 -0.000605141 0.001155132 8 6 0.011126561 -0.008437547 0.026793812 9 1 -0.001110740 0.009639000 -0.013740506 10 1 -0.000916965 -0.000837886 -0.006188666 11 6 -0.000438483 -0.000022594 -0.000412777 12 1 -0.000400647 0.000995889 -0.000236279 13 1 -0.000274791 -0.000530578 0.000538807 14 6 -0.004382884 -0.001029950 -0.009000430 15 1 -0.002063976 -0.000059496 0.003237791 16 1 0.000555575 -0.000524793 0.002824466 ------------------------------------------------------------------- Cartesian Forces: Max 0.026793812 RMS 0.005951309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016220381 RMS 0.002399027 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.58D-03 DEPred=-8.13D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.4270D+00 1.7085D+00 Trust test= 1.18D+00 RLast= 5.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00773 0.01585 0.02068 0.02622 Eigenvalues --- 0.02952 0.03395 0.03567 0.04212 0.04725 Eigenvalues --- 0.05034 0.05775 0.06342 0.08247 0.08672 Eigenvalues --- 0.08993 0.09239 0.10318 0.11548 0.12111 Eigenvalues --- 0.12879 0.15909 0.15991 0.20040 0.20254 Eigenvalues --- 0.21548 0.27267 0.27697 0.29345 0.31493 Eigenvalues --- 0.31994 0.32469 0.32851 0.32932 0.33043 Eigenvalues --- 0.33064 0.33117 0.33369 0.35492 0.35648 Eigenvalues --- 0.57413 0.66775 RFO step: Lambda=-2.44268899D-03 EMin= 3.01783638D-03 Quartic linear search produced a step of 0.37510. Iteration 1 RMS(Cart)= 0.03860927 RMS(Int)= 0.00162669 Iteration 2 RMS(Cart)= 0.00116023 RMS(Int)= 0.00125224 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00125224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04697 0.00036 0.00183 0.00011 0.00194 2.04892 R2 2.83849 -0.00256 0.00323 -0.01377 -0.01074 2.82775 R3 2.53583 -0.00609 0.00436 -0.01485 -0.01091 2.52493 R4 2.09382 -0.00076 0.00125 -0.00397 -0.00272 2.09110 R5 2.09709 0.00003 0.00013 0.00000 0.00013 2.09722 R6 2.90467 -0.00149 0.00397 -0.01117 -0.00764 2.89703 R7 2.07194 -0.00328 -0.00174 -0.00974 -0.01148 2.06046 R8 2.79645 0.00452 0.01447 0.00973 0.02397 2.82041 R9 2.17605 -0.01622 -0.02540 -0.04438 -0.06978 2.10627 R10 2.07412 0.00429 0.00450 0.01500 0.01950 2.09362 R11 2.93215 -0.00612 0.01230 -0.03632 -0.02338 2.90877 R12 2.09113 -0.00012 0.00019 -0.00058 -0.00039 2.09074 R13 2.09710 -0.00073 0.00181 -0.00424 -0.00243 2.09468 R14 2.90774 -0.00052 -0.00156 -0.00207 -0.00306 2.90468 R15 2.11016 -0.00366 -0.00237 -0.01306 -0.01543 2.09473 R16 2.07642 0.00268 0.00452 0.00753 0.01205 2.08847 A1 2.03827 -0.00065 -0.00325 0.00006 -0.00227 2.03600 A2 2.14604 -0.00067 -0.00227 -0.00056 -0.00190 2.14414 A3 2.09831 0.00134 0.00570 0.00134 0.00472 2.10304 A4 1.93476 -0.00028 0.00402 -0.00068 0.00375 1.93852 A5 1.90331 -0.00018 -0.00420 0.00006 -0.00346 1.89985 A6 1.94092 0.00068 -0.00105 -0.00108 -0.00393 1.93699 A7 1.84642 0.00034 -0.00095 0.00571 0.00453 1.85096 A8 1.91703 -0.00022 0.00092 -0.00171 0.00029 1.91731 A9 1.91905 -0.00037 0.00126 -0.00200 -0.00085 1.91820 A10 2.09536 0.00347 0.01052 0.01667 0.02603 2.12139 A11 2.15175 -0.00205 -0.00512 -0.00533 -0.01482 2.13693 A12 2.03506 -0.00136 0.00064 -0.01027 -0.01068 2.02438 A13 1.91695 -0.00299 0.03053 -0.02854 0.00243 1.91938 A14 1.96363 -0.00165 -0.04079 -0.00481 -0.04854 1.91509 A15 2.01604 0.00075 -0.01509 0.00566 -0.01430 2.00174 A16 1.77445 0.00215 0.01278 0.03346 0.04754 1.82199 A17 1.86289 0.00268 0.03694 0.00792 0.04516 1.90805 A18 1.91171 -0.00059 -0.00707 -0.00995 -0.02295 1.88877 A19 1.91323 -0.00042 -0.00329 -0.00622 -0.00889 1.90434 A20 1.88864 0.00064 0.00916 0.00011 0.00942 1.89807 A21 2.00599 -0.00116 -0.00692 -0.00587 -0.01401 1.99199 A22 1.85129 -0.00022 -0.00059 0.00079 0.00002 1.85131 A23 1.89702 0.00083 0.00133 0.00846 0.00984 1.90685 A24 1.90145 0.00039 0.00085 0.00322 0.00461 1.90606 A25 2.03156 -0.00003 0.00637 -0.00698 -0.00129 2.03027 A26 1.88980 -0.00062 0.00288 -0.00878 -0.00619 1.88361 A27 1.90121 -0.00015 0.00113 -0.00704 -0.00646 1.89475 A28 1.87166 0.00100 0.01865 0.00498 0.02324 1.89490 A29 1.91771 -0.00032 -0.02715 0.01249 -0.01414 1.90357 A30 1.84226 0.00016 -0.00089 0.00652 0.00604 1.84830 D1 -0.32541 -0.00006 -0.00542 -0.00308 -0.00903 -0.33443 D2 1.70061 0.00008 -0.00674 0.00350 -0.00344 1.69717 D3 -2.46347 -0.00006 -0.00867 0.00034 -0.00928 -2.47274 D4 2.85136 -0.00075 -0.01013 -0.02922 -0.03989 2.81147 D5 -1.40582 -0.00060 -0.01146 -0.02264 -0.03430 -1.44012 D6 0.71329 -0.00074 -0.01339 -0.02580 -0.04014 0.67316 D7 -0.03535 0.00023 0.00469 0.00275 0.00602 -0.02934 D8 3.05599 0.00170 0.06278 0.02868 0.09131 -3.13588 D9 3.06882 0.00096 0.00970 0.03058 0.03885 3.10767 D10 -0.12302 0.00243 0.06779 0.05651 0.12415 0.00113 D11 -2.93512 -0.00043 -0.00597 -0.03608 -0.04201 -2.97713 D12 1.33646 -0.00030 -0.00858 -0.03377 -0.04242 1.29404 D13 -0.79279 -0.00050 -0.01199 -0.03403 -0.04590 -0.83869 D14 1.19979 -0.00039 -0.01100 -0.03328 -0.04429 1.15550 D15 -0.81181 -0.00026 -0.01361 -0.03097 -0.04471 -0.85651 D16 -2.94106 -0.00046 -0.01702 -0.03124 -0.04819 -2.98924 D17 -0.82523 -0.00046 -0.01111 -0.03805 -0.04946 -0.87469 D18 -2.83683 -0.00033 -0.01372 -0.03574 -0.04988 -2.88671 D19 1.31710 -0.00053 -0.01713 -0.03601 -0.05336 1.26375 D20 1.73531 -0.00074 -0.02613 -0.03857 -0.06376 1.67155 D21 -2.58493 -0.00082 -0.01240 -0.01753 -0.03207 -2.61699 D22 -0.37218 -0.00249 -0.08590 -0.03098 -0.11493 -0.48711 D23 -1.45492 0.00082 0.03120 -0.01276 0.01811 -1.43681 D24 0.50803 0.00074 0.04493 0.00828 0.04980 0.55783 D25 2.72077 -0.00093 -0.02858 -0.00517 -0.03306 2.68771 D26 0.23450 0.00062 0.05205 -0.02822 0.02294 0.25744 D27 -1.87426 -0.00018 0.02201 -0.02318 -0.00180 -1.87605 D28 2.41369 0.00004 0.02097 -0.02259 -0.00236 2.41133 D29 -1.90206 0.00195 -0.00378 -0.00114 -0.00520 -1.90725 D30 2.27238 0.00115 -0.03382 0.00390 -0.02994 2.24244 D31 0.27714 0.00137 -0.03486 0.00449 -0.03050 0.24664 D32 2.47322 -0.00156 -0.03254 -0.03902 -0.07166 2.40156 D33 0.36447 -0.00235 -0.06258 -0.03398 -0.09640 0.26807 D34 -1.63078 -0.00214 -0.06362 -0.03339 -0.09696 -1.72774 D35 0.34021 0.00034 -0.00862 0.05553 0.04642 0.38663 D36 2.45859 0.00027 0.01234 0.04330 0.05559 2.51418 D37 -1.83056 0.00083 0.00851 0.05993 0.06788 -1.76268 D38 2.49122 -0.00039 -0.01693 0.04979 0.03248 2.52369 D39 -1.67359 -0.00046 0.00404 0.03756 0.04165 -1.63194 D40 0.32044 0.00011 0.00021 0.05419 0.05394 0.37438 D41 -1.78210 0.00001 -0.01646 0.05699 0.04039 -1.74171 D42 0.33628 -0.00006 0.00451 0.04477 0.04956 0.38584 D43 2.33031 0.00051 0.00068 0.06140 0.06185 2.39216 Item Value Threshold Converged? Maximum Force 0.016220 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.118496 0.001800 NO RMS Displacement 0.038917 0.001200 NO Predicted change in Energy=-2.099132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288775 0.978904 -0.044222 2 1 0 -0.535560 1.627732 -0.318207 3 6 0 1.470285 1.631168 0.602106 4 1 0 1.480994 2.719936 0.404744 5 1 0 1.383868 1.519675 1.702907 6 6 0 0.274473 -0.340148 -0.256709 7 1 0 -0.589814 -0.837597 -0.697630 8 6 0 1.411625 -1.225784 0.130700 9 1 0 1.216349 -1.681404 1.128992 10 1 0 1.465029 -2.089840 -0.560669 11 6 0 2.780038 1.000796 0.114872 12 1 0 3.616558 1.382289 0.730302 13 1 0 2.978144 1.345580 -0.919802 14 6 0 2.787568 -0.535961 0.146018 15 1 0 3.363367 -0.903914 -0.726793 16 1 0 3.341766 -0.876239 1.039591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084239 0.000000 3 C 1.496380 2.206899 0.000000 4 H 2.157347 2.404590 1.106563 0.000000 5 H 2.131695 2.789405 1.109803 1.770674 0.000000 6 C 1.336133 2.128964 2.460410 3.355194 2.920581 7 H 2.120975 2.494945 3.468158 4.261398 3.900606 8 C 2.480330 3.483619 2.896176 3.955833 3.163882 9 H 3.051894 4.014218 3.363810 4.468373 3.256432 10 H 3.326782 4.228651 3.898458 4.905734 4.261334 11 C 2.496433 3.402028 1.533042 2.174163 2.177241 12 H 3.440457 4.289486 2.164454 2.540850 2.439209 13 H 2.851981 3.575981 2.161343 2.425848 3.074188 14 C 2.928305 3.992525 2.576761 3.517804 2.935970 15 H 3.669335 4.666670 3.431672 4.237451 3.961773 16 H 3.733223 4.811148 3.159260 4.098534 3.164453 6 7 8 9 10 6 C 0.000000 7 H 1.090348 0.000000 8 C 1.492499 2.200587 0.000000 9 H 2.146221 2.703846 1.114589 0.000000 10 H 2.138046 2.410239 1.107898 1.756023 0.000000 11 C 2.866018 3.923742 2.613515 3.266153 3.426023 12 H 3.887224 4.965929 3.467462 3.912310 4.283850 13 H 3.254414 4.188788 3.188957 4.057599 3.771022 14 C 2.552681 3.494201 1.539256 2.178763 2.159411 15 H 3.174914 3.953845 2.155967 2.942468 2.244484 16 H 3.372844 4.298459 2.161876 2.274573 2.748782 11 12 13 14 15 11 C 0.000000 12 H 1.106371 0.000000 13 H 1.108456 1.769679 0.000000 14 C 1.537091 2.169861 2.170826 0.000000 15 H 2.162543 2.722859 2.290387 1.108482 0.000000 16 H 2.166542 2.296110 2.984614 1.105168 1.766733 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 -0.841948 -1.210890 -0.109200 2 1 0 -1.540761 -2.000880 -0.360498 3 6 0 -1.431816 0.100033 0.306357 4 1 0 -2.484758 0.184791 -0.023207 5 1 0 -1.452364 0.148756 1.414899 6 6 0 0.483403 -1.374073 -0.154686 7 1 0 0.931450 -2.330717 -0.424769 8 6 0 1.437060 -0.282196 0.200131 9 1 0 1.756268 -0.385988 1.262977 10 1 0 2.372885 -0.399495 -0.381169 11 6 0 -0.615452 1.271112 -0.252516 12 1 0 -0.971141 2.212562 0.207064 13 1 0 -0.820819 1.362744 -1.337920 14 6 0 0.900462 1.141406 -0.033816 15 1 0 1.421801 1.561576 -0.917216 16 1 0 1.197184 1.774299 0.822221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433797 4.5612124 2.5384947 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 146.2947057954 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.001064 0.001335 0.027733 Ang= 3.18 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) = -0.159757158099E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000497233 -0.000069023 0.000154856 2 1 -0.000578163 0.000350035 -0.000028569 3 6 -0.000271601 0.001538667 0.001013638 4 1 0.000111325 0.000143915 0.000085457 5 1 0.000020270 -0.000003267 0.000634298 6 6 -0.005425034 -0.000119748 0.000738088 7 1 0.001721214 -0.000239844 -0.000469410 8 6 0.002015920 -0.003829761 0.000017287 9 1 -0.001405335 0.003101601 -0.001134257 10 1 -0.000862177 -0.001186152 -0.001028873 11 6 0.001643087 -0.000009253 -0.000981056 12 1 0.000623204 0.000135785 -0.000508232 13 1 -0.000376099 -0.000325174 0.000028723 14 6 0.001727565 -0.000031306 0.000281944 15 1 0.001045498 0.000801852 0.000429960 16 1 0.000507560 -0.000258327 0.000766145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425034 RMS 0.001316326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301146 RMS 0.000830080 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.17D-03 DEPred=-2.10D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1165D+00 Trust test= 1.03D+00 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00776 0.01556 0.02009 0.02786 Eigenvalues --- 0.03078 0.03424 0.03854 0.04334 0.04726 Eigenvalues --- 0.05050 0.05811 0.06012 0.08192 0.08547 Eigenvalues --- 0.09021 0.09198 0.10266 0.11195 0.11941 Eigenvalues --- 0.12764 0.15657 0.16002 0.19881 0.20245 Eigenvalues --- 0.21335 0.27124 0.27696 0.28553 0.30062 Eigenvalues --- 0.32447 0.32719 0.32859 0.32981 0.33046 Eigenvalues --- 0.33064 0.33363 0.34317 0.35479 0.35666 Eigenvalues --- 0.57689 0.66883 RFO step: Lambda=-6.35467195D-04 EMin= 2.95850188D-03 Quartic linear search produced a step of 0.08052. Iteration 1 RMS(Cart)= 0.02939263 RMS(Int)= 0.00050883 Iteration 2 RMS(Cart)= 0.00059515 RMS(Int)= 0.00014876 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04892 0.00066 0.00016 0.00188 0.00204 2.05095 R2 2.82775 0.00216 -0.00086 0.00657 0.00576 2.83351 R3 2.52493 0.00116 -0.00088 0.00259 0.00178 2.52670 R4 2.09110 0.00013 -0.00022 0.00019 -0.00003 2.09107 R5 2.09722 0.00063 0.00001 0.00206 0.00207 2.09929 R6 2.89703 0.00252 -0.00062 0.00710 0.00644 2.90347 R7 2.06046 -0.00107 -0.00092 -0.00328 -0.00421 2.05625 R8 2.82041 0.00228 0.00193 0.00631 0.00825 2.82867 R9 2.10627 -0.00204 -0.00562 -0.00636 -0.01198 2.09429 R10 2.09362 0.00153 0.00157 0.00530 0.00687 2.10050 R11 2.90877 0.00330 -0.00188 0.01048 0.00858 2.91735 R12 2.09074 0.00024 -0.00003 0.00073 0.00070 2.09144 R13 2.09468 -0.00020 -0.00020 -0.00090 -0.00109 2.09359 R14 2.90468 0.00073 -0.00025 0.00115 0.00085 2.90553 R15 2.09473 -0.00006 -0.00124 -0.00052 -0.00176 2.09297 R16 2.08847 0.00095 0.00097 0.00308 0.00405 2.09251 A1 2.03600 -0.00006 -0.00018 0.00001 -0.00010 2.03590 A2 2.14414 -0.00011 -0.00015 -0.00046 -0.00055 2.14359 A3 2.10304 0.00016 0.00038 0.00050 0.00062 2.10365 A4 1.93852 -0.00024 0.00030 0.00008 0.00048 1.93899 A5 1.89985 -0.00002 -0.00028 0.00312 0.00298 1.90284 A6 1.93699 0.00063 -0.00032 -0.00311 -0.00383 1.93316 A7 1.85096 0.00004 0.00037 0.00010 0.00041 1.85137 A8 1.91731 -0.00009 0.00002 -0.00038 -0.00015 1.91717 A9 1.91820 -0.00037 -0.00007 0.00040 0.00034 1.91855 A10 2.12139 0.00147 0.00210 0.00828 0.01042 2.13181 A11 2.13693 -0.00092 -0.00119 -0.00200 -0.00352 2.13340 A12 2.02438 -0.00054 -0.00086 -0.00624 -0.00705 2.01733 A13 1.91938 -0.00219 0.00020 -0.03137 -0.03104 1.88834 A14 1.91509 -0.00060 -0.00391 0.00228 -0.00168 1.91341 A15 2.00174 0.00121 -0.00115 0.00728 0.00559 2.00732 A16 1.82199 0.00072 0.00383 0.01235 0.01605 1.83804 A17 1.90805 0.00038 0.00364 -0.00093 0.00268 1.91072 A18 1.88877 0.00048 -0.00185 0.01161 0.00972 1.89849 A19 1.90434 -0.00001 -0.00072 0.00558 0.00510 1.90944 A20 1.89807 0.00029 0.00076 -0.00013 0.00075 1.89881 A21 1.99199 -0.00002 -0.00113 -0.00530 -0.00705 1.98494 A22 1.85131 -0.00008 0.00000 -0.00022 -0.00032 1.85099 A23 1.90685 -0.00004 0.00079 0.00286 0.00381 1.91066 A24 1.90606 -0.00014 0.00037 -0.00244 -0.00188 1.90418 A25 2.03027 -0.00074 -0.00010 -0.00736 -0.00800 2.02227 A26 1.88361 0.00084 -0.00050 0.01125 0.01094 1.89455 A27 1.89475 0.00050 -0.00052 0.00273 0.00231 1.89706 A28 1.89490 -0.00039 0.00187 -0.00561 -0.00355 1.89135 A29 1.90357 0.00009 -0.00114 0.00156 0.00058 1.90415 A30 1.84830 -0.00028 0.00049 -0.00215 -0.00176 1.84653 D1 -0.33443 0.00001 -0.00073 -0.00137 -0.00216 -0.33660 D2 1.69717 -0.00008 -0.00028 0.00067 0.00041 1.69758 D3 -2.47274 -0.00015 -0.00075 0.00124 0.00037 -2.47237 D4 2.81147 -0.00016 -0.00321 -0.01297 -0.01633 2.79514 D5 -1.44012 -0.00026 -0.00276 -0.01093 -0.01376 -1.45387 D6 0.67316 -0.00033 -0.00323 -0.01036 -0.01380 0.65936 D7 -0.02934 0.00024 0.00048 0.01033 0.01073 -0.01861 D8 -3.13588 -0.00018 0.00735 0.00864 0.01593 -3.11995 D9 3.10767 0.00043 0.00313 0.02268 0.02579 3.13346 D10 0.00113 0.00001 0.01000 0.02099 0.03099 0.03212 D11 -2.97713 -0.00008 -0.00338 -0.03730 -0.04064 -3.01777 D12 1.29404 -0.00014 -0.00342 -0.03997 -0.04343 1.25060 D13 -0.83869 -0.00016 -0.00370 -0.03310 -0.03679 -0.87548 D14 1.15550 -0.00015 -0.00357 -0.03502 -0.03854 1.11696 D15 -0.85651 -0.00021 -0.00360 -0.03769 -0.04133 -0.89785 D16 -2.98924 -0.00023 -0.00388 -0.03081 -0.03468 -3.02393 D17 -0.87469 0.00006 -0.00398 -0.03516 -0.03915 -0.91385 D18 -2.88671 0.00000 -0.00402 -0.03783 -0.04195 -2.92866 D19 1.26375 -0.00002 -0.00430 -0.03095 -0.03530 1.22845 D20 1.67155 0.00014 -0.00513 -0.01262 -0.01765 1.65390 D21 -2.61699 -0.00055 -0.00258 -0.01399 -0.01646 -2.63345 D22 -0.48711 0.00048 -0.00925 0.00814 -0.00096 -0.48806 D23 -1.43681 -0.00030 0.00146 -0.01449 -0.01309 -1.44990 D24 0.55783 -0.00099 0.00401 -0.01586 -0.01190 0.54593 D25 2.68771 0.00004 -0.00266 0.00627 0.00360 2.69131 D26 0.25744 -0.00070 0.00185 -0.04934 -0.04753 0.20990 D27 -1.87605 -0.00034 -0.00014 -0.04573 -0.04589 -1.92195 D28 2.41133 -0.00070 -0.00019 -0.05040 -0.05071 2.36062 D29 -1.90725 0.00101 -0.00042 -0.01245 -0.01277 -1.92002 D30 2.24244 0.00137 -0.00241 -0.00884 -0.01113 2.23131 D31 0.24664 0.00101 -0.00246 -0.01351 -0.01594 0.23069 D32 2.40156 -0.00028 -0.00577 -0.03255 -0.03831 2.36325 D33 0.26807 0.00008 -0.00776 -0.02894 -0.03667 0.23140 D34 -1.72774 -0.00028 -0.00781 -0.03360 -0.04148 -1.76922 D35 0.38663 0.00050 0.00374 0.06058 0.06422 0.45084 D36 2.51418 0.00078 0.00448 0.06580 0.07021 2.58439 D37 -1.76268 0.00030 0.00547 0.06107 0.06653 -1.69615 D38 2.52369 0.00044 0.00262 0.06627 0.06877 2.59247 D39 -1.63194 0.00072 0.00335 0.07150 0.07477 -1.55717 D40 0.37438 0.00023 0.00434 0.06676 0.07109 0.44547 D41 -1.74171 0.00025 0.00325 0.06623 0.06946 -1.67225 D42 0.38584 0.00053 0.00399 0.07145 0.07545 0.46129 D43 2.39216 0.00004 0.00498 0.06672 0.07177 2.46393 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.107847 0.001800 NO RMS Displacement 0.029461 0.001200 NO Predicted change in Energy=-3.560453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283339 0.978783 -0.027282 2 1 0 -0.545963 1.629969 -0.284436 3 6 0 1.474486 1.627363 0.612087 4 1 0 1.482964 2.717807 0.424179 5 1 0 1.405072 1.505648 1.714111 6 6 0 0.273783 -0.336355 -0.268291 7 1 0 -0.579121 -0.835225 -0.724021 8 6 0 1.413746 -1.226887 0.116480 9 1 0 1.187927 -1.669587 1.107058 10 1 0 1.467995 -2.087930 -0.584357 11 6 0 2.778617 0.999162 0.097037 12 1 0 3.633380 1.401976 0.673232 13 1 0 2.938579 1.318200 -0.951781 14 6 0 2.793943 -0.536862 0.163621 15 1 0 3.406590 -0.916531 -0.677323 16 1 0 3.318127 -0.854339 1.085886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085317 0.000000 3 C 1.499427 2.210424 0.000000 4 H 2.160352 2.408749 1.106549 0.000000 5 H 2.137364 2.795744 1.110896 1.771813 0.000000 6 C 1.337073 2.130416 2.464333 3.357013 2.933037 7 H 2.126008 2.504300 3.473734 4.265513 3.919337 8 C 2.482634 3.487524 2.897595 3.957283 3.165320 9 H 3.019747 3.978656 3.346190 4.450011 3.240029 10 H 3.334437 4.238956 3.903194 4.910446 4.266230 11 C 2.498456 3.405330 1.536448 2.177035 2.181303 12 H 3.448563 4.293718 2.171488 2.533324 2.461612 13 H 2.831997 3.561542 2.164448 2.443560 3.081196 14 C 2.938836 4.006355 2.574093 3.518441 2.916304 15 H 3.710723 4.718230 3.444851 4.257002 3.948669 16 H 3.716103 4.793825 3.127673 4.070124 3.102255 6 7 8 9 10 6 C 0.000000 7 H 1.088121 0.000000 8 C 1.496867 2.198036 0.000000 9 H 2.122440 2.677960 1.108251 0.000000 10 H 2.143375 2.404051 1.111535 1.764747 0.000000 11 C 2.862038 3.913249 2.611235 3.266903 3.422304 12 H 3.898096 4.970166 3.485351 3.950056 4.295331 13 H 3.210272 4.130779 3.153375 4.028706 3.728182 14 C 2.564753 3.500642 1.543795 2.180006 2.173343 15 H 3.212225 3.986814 2.167458 2.945093 2.266929 16 H 3.371963 4.297054 2.169150 2.280971 2.781088 11 12 13 14 15 11 C 0.000000 12 H 1.106743 0.000000 13 H 1.107878 1.769303 0.000000 14 C 1.537542 2.173350 2.169400 0.000000 15 H 2.159598 2.692751 2.299649 1.107552 0.000000 16 H 2.168953 2.315302 3.002678 1.107310 1.766522 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 -0.888293 -1.182769 -0.095968 2 1 0 -1.619272 -1.948947 -0.333777 3 6 0 -1.425915 0.157118 0.308935 4 1 0 -2.476393 0.279677 -0.016527 5 1 0 -1.437820 0.222479 1.417842 6 6 0 0.430362 -1.393215 -0.163972 7 1 0 0.848984 -2.356755 -0.447441 8 6 0 1.427202 -0.335200 0.193139 9 1 0 1.720854 -0.479699 1.251963 10 1 0 2.359172 -0.487033 -0.393281 11 6 0 -0.564199 1.288243 -0.273021 12 1 0 -0.901382 2.257610 0.141123 13 1 0 -0.739247 1.344318 -1.365544 14 6 0 0.941308 1.115582 -0.012875 15 1 0 1.495404 1.555058 -0.865230 16 1 0 1.226908 1.714743 0.873450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274341 4.5578535 2.5363390 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 146.2227032300 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.000295 0.001426 0.018466 Ang= 2.12 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) = -0.204771968501E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 0.000789187 -0.000317080 -0.000549692 2 1 -0.000006148 0.000004477 0.000235871 3 6 -0.000072714 -0.000013050 0.000708498 4 1 -0.000008426 -0.000177468 0.000019782 5 1 0.000072449 -0.000037173 -0.000284004 6 6 -0.001941743 0.000976806 0.001040138 7 1 0.000595311 0.000117018 -0.000454901 8 6 0.002129516 -0.000958846 -0.003308631 9 1 -0.000084687 0.000115086 0.001487291 10 1 -0.000103993 0.000875224 0.000728373 11 6 -0.000226661 0.000035611 -0.000364569 12 1 -0.000076808 -0.000157888 -0.000464259 13 1 -0.000455154 0.000021079 -0.000114851 14 6 -0.000426600 -0.000459578 0.001136739 15 1 0.000328760 0.000019414 0.000282826 16 1 -0.000512287 -0.000043633 -0.000098612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308631 RMS 0.000801444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300654 RMS 0.000310938 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.50D-04 DEPred=-3.56D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.4000D+00 8.2827D-01 Trust test= 1.26D+00 RLast= 2.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00774 0.01538 0.02079 0.02799 Eigenvalues --- 0.03132 0.03426 0.03719 0.04339 0.04734 Eigenvalues --- 0.05054 0.05824 0.05926 0.08137 0.08484 Eigenvalues --- 0.08985 0.09162 0.10264 0.11576 0.11987 Eigenvalues --- 0.12810 0.15662 0.16011 0.19774 0.20130 Eigenvalues --- 0.21357 0.27101 0.27719 0.29882 0.32201 Eigenvalues --- 0.32462 0.32711 0.32879 0.32980 0.33050 Eigenvalues --- 0.33117 0.33481 0.35385 0.35463 0.38851 Eigenvalues --- 0.58302 0.66562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.37096749D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53919 -0.53919 Iteration 1 RMS(Cart)= 0.04907082 RMS(Int)= 0.00142866 Iteration 2 RMS(Cart)= 0.00168757 RMS(Int)= 0.00044132 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00044132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 -0.00005 0.00110 -0.00029 0.00081 2.05176 R2 2.83351 -0.00042 0.00310 -0.00345 -0.00017 2.83333 R3 2.52670 -0.00059 0.00096 -0.00128 0.00004 2.52674 R4 2.09107 -0.00018 -0.00001 -0.00095 -0.00097 2.09011 R5 2.09929 -0.00028 0.00111 -0.00151 -0.00040 2.09889 R6 2.90347 -0.00025 0.00347 -0.00426 -0.00090 2.90256 R7 2.05625 -0.00033 -0.00227 -0.00163 -0.00390 2.05235 R8 2.82867 0.00098 0.00445 0.00349 0.00815 2.83682 R9 2.09429 0.00130 -0.00646 0.00312 -0.00334 2.09095 R10 2.10050 -0.00114 0.00371 -0.00480 -0.00110 2.09940 R11 2.91735 -0.00106 0.00462 -0.00716 -0.00274 2.91461 R12 2.09144 -0.00036 0.00038 -0.00173 -0.00136 2.09008 R13 2.09359 0.00005 -0.00059 0.00022 -0.00037 2.09322 R14 2.90553 -0.00004 0.00046 -0.00238 -0.00230 2.90323 R15 2.09297 -0.00004 -0.00095 -0.00089 -0.00184 2.09113 R16 2.09251 -0.00031 0.00218 -0.00112 0.00106 2.09358 A1 2.03590 -0.00016 -0.00006 -0.00061 -0.00048 2.03542 A2 2.14359 0.00002 -0.00029 0.00112 0.00101 2.14460 A3 2.10365 0.00014 0.00033 -0.00058 -0.00078 2.10287 A4 1.93899 -0.00010 0.00026 0.00032 0.00092 1.93991 A5 1.90284 0.00017 0.00161 0.00439 0.00628 1.90911 A6 1.93316 -0.00008 -0.00206 -0.01101 -0.01413 1.91903 A7 1.85137 0.00002 0.00022 0.00288 0.00294 1.85431 A8 1.91717 0.00008 -0.00008 0.00166 0.00201 1.91918 A9 1.91855 -0.00008 0.00019 0.00249 0.00281 1.92136 A10 2.13181 0.00029 0.00562 0.00257 0.00838 2.14019 A11 2.13340 -0.00028 -0.00190 -0.00061 -0.00289 2.13052 A12 2.01733 -0.00001 -0.00380 -0.00177 -0.00539 2.01194 A13 1.88834 -0.00018 -0.01674 -0.00864 -0.02495 1.86339 A14 1.91341 0.00006 -0.00090 0.00304 0.00230 1.91571 A15 2.00732 0.00024 0.00301 0.00204 0.00375 2.01107 A16 1.83804 0.00025 0.00865 0.00626 0.01471 1.85275 A17 1.91072 -0.00037 0.00144 -0.00643 -0.00505 1.90567 A18 1.89849 0.00001 0.00524 0.00408 0.00981 1.90830 A19 1.90944 -0.00007 0.00275 0.00271 0.00613 1.91557 A20 1.89881 -0.00007 0.00040 -0.00032 0.00058 1.89939 A21 1.98494 0.00015 -0.00380 -0.00893 -0.01471 1.97023 A22 1.85099 0.00005 -0.00017 0.00259 0.00210 1.85309 A23 1.91066 -0.00017 0.00205 0.00133 0.00405 1.91472 A24 1.90418 0.00010 -0.00101 0.00341 0.00289 1.90707 A25 2.02227 -0.00023 -0.00431 -0.00687 -0.01313 2.00914 A26 1.89455 0.00008 0.00590 0.00309 0.00962 1.90417 A27 1.89706 -0.00001 0.00124 -0.00226 -0.00049 1.89657 A28 1.89135 -0.00002 -0.00191 0.00266 0.00149 1.89284 A29 1.90415 0.00024 0.00031 0.00316 0.00392 1.90807 A30 1.84653 -0.00006 -0.00095 0.00089 -0.00037 1.84616 D1 -0.33660 -0.00011 -0.00117 0.00102 -0.00022 -0.33682 D2 1.69758 -0.00005 0.00022 0.00736 0.00773 1.70531 D3 -2.47237 -0.00008 0.00020 0.00636 0.00635 -2.46603 D4 2.79514 -0.00002 -0.00880 -0.00685 -0.01594 2.77920 D5 -1.45387 0.00004 -0.00742 -0.00051 -0.00799 -1.46186 D6 0.65936 0.00001 -0.00744 -0.00151 -0.00937 0.64999 D7 -0.01861 0.00022 0.00578 0.01685 0.02268 0.00407 D8 -3.11995 -0.00008 0.00859 0.01079 0.01919 -3.10076 D9 3.13346 0.00012 0.01391 0.02523 0.03943 -3.11029 D10 0.03212 -0.00018 0.01671 0.01918 0.03593 0.06806 D11 -3.01777 -0.00013 -0.02191 -0.04795 -0.06958 -3.08735 D12 1.25060 -0.00011 -0.02342 -0.05233 -0.07578 1.17483 D13 -0.87548 -0.00029 -0.01983 -0.05045 -0.07009 -0.94556 D14 1.11696 0.00000 -0.02078 -0.04203 -0.06262 1.05435 D15 -0.89785 0.00002 -0.02229 -0.04641 -0.06881 -0.96666 D16 -3.02393 -0.00016 -0.01870 -0.04454 -0.06312 -3.08705 D17 -0.91385 -0.00001 -0.02111 -0.04794 -0.06903 -0.98287 D18 -2.92866 0.00000 -0.02262 -0.05232 -0.07522 -3.00388 D19 1.22845 -0.00018 -0.01903 -0.05044 -0.06953 1.15892 D20 1.65390 -0.00023 -0.00951 -0.00330 -0.01257 1.64134 D21 -2.63345 0.00000 -0.00887 0.00102 -0.00746 -2.64091 D22 -0.48806 0.00023 -0.00051 0.01029 0.01018 -0.47788 D23 -1.44990 -0.00052 -0.00706 -0.00907 -0.01611 -1.46602 D24 0.54593 -0.00029 -0.00642 -0.00476 -0.01101 0.53492 D25 2.69131 -0.00006 0.00194 0.00451 0.00664 2.69795 D26 0.20990 -0.00035 -0.02563 -0.05980 -0.08527 0.12463 D27 -1.92195 -0.00023 -0.02475 -0.06089 -0.08548 -2.00742 D28 2.36062 -0.00019 -0.02734 -0.06238 -0.08987 2.27075 D29 -1.92002 0.00001 -0.00689 -0.04494 -0.05151 -1.97154 D30 2.23131 0.00013 -0.00600 -0.04604 -0.05172 2.17959 D31 0.23069 0.00017 -0.00860 -0.04752 -0.05611 0.17458 D32 2.36325 -0.00009 -0.02066 -0.05115 -0.07169 2.29156 D33 0.23140 0.00003 -0.01977 -0.05225 -0.07190 0.15950 D34 -1.76922 0.00006 -0.02237 -0.05373 -0.07629 -1.84551 D35 0.45084 0.00037 0.03462 0.07913 0.11353 0.56438 D36 2.58439 0.00030 0.03786 0.08047 0.11813 2.70252 D37 -1.69615 0.00034 0.03587 0.08460 0.12056 -1.57560 D38 2.59247 0.00026 0.03708 0.07738 0.11418 2.70664 D39 -1.55717 0.00019 0.04031 0.07871 0.11877 -1.43840 D40 0.44547 0.00024 0.03833 0.08284 0.12120 0.56667 D41 -1.67225 0.00029 0.03745 0.08311 0.12059 -1.55166 D42 0.46129 0.00022 0.04068 0.08445 0.12519 0.58648 D43 2.46393 0.00026 0.03870 0.08857 0.12761 2.59155 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.190238 0.001800 NO RMS Displacement 0.049301 0.001200 NO Predicted change in Energy=-2.149563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283222 0.980864 -0.003460 2 1 0 -0.550457 1.636092 -0.236916 3 6 0 1.483347 1.619783 0.628589 4 1 0 1.489109 2.712786 0.459378 5 1 0 1.440859 1.475980 1.729106 6 6 0 0.278867 -0.326791 -0.282458 7 1 0 -0.559750 -0.819633 -0.765516 8 6 0 1.420231 -1.226041 0.094616 9 1 0 1.164777 -1.672207 1.074405 10 1 0 1.484892 -2.071858 -0.622762 11 6 0 2.768003 0.995033 0.064182 12 1 0 3.649278 1.428847 0.572562 13 1 0 2.860723 1.272104 -1.004274 14 6 0 2.795647 -0.535439 0.195262 15 1 0 3.463184 -0.942049 -0.588052 16 1 0 3.261535 -0.812277 1.161538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085747 0.000000 3 C 1.499335 2.210368 0.000000 4 H 2.160541 2.409133 1.106038 0.000000 5 H 2.141739 2.802894 1.110686 1.773196 0.000000 6 C 1.337094 2.131376 2.463722 3.354703 2.940509 7 H 2.129112 2.511990 3.473978 4.263352 3.936421 8 C 2.484520 3.490750 2.896174 3.956280 3.157990 9 H 2.996284 3.950498 3.337280 4.439776 3.227373 10 H 3.338661 4.247401 3.897960 4.905493 4.256803 11 C 2.485742 3.393198 1.535971 2.177711 2.182795 12 H 3.444245 4.282053 2.175052 2.515480 2.493377 13 H 2.780281 3.515320 2.164321 2.469649 3.086899 14 C 2.941249 4.012323 2.560251 3.511091 2.869483 15 H 3.761849 4.783245 3.458750 4.283912 3.912274 16 H 3.666459 4.741463 3.059559 4.007566 2.978777 6 7 8 9 10 6 C 0.000000 7 H 1.086056 0.000000 8 C 1.501182 2.196661 0.000000 9 H 2.106195 2.661989 1.106485 0.000000 10 H 2.148386 2.401875 1.110954 1.772730 0.000000 11 C 2.839573 3.880122 2.598188 3.271858 3.394714 12 H 3.895252 4.956009 3.499358 4.005138 4.285826 13 H 3.121452 4.016466 3.085985 3.983229 3.636006 14 C 2.570200 3.501792 1.542345 2.173677 2.178950 15 H 3.257577 4.028706 2.172635 2.929091 2.278445 16 H 3.349198 4.279697 2.167930 2.267922 2.815445 11 12 13 14 15 11 C 0.000000 12 H 1.106025 0.000000 13 H 1.107684 1.769972 0.000000 14 C 1.536323 2.174732 2.170330 0.000000 15 H 2.158929 2.646282 2.332097 1.106580 0.000000 16 H 2.171205 2.349441 3.032497 1.107872 1.765947 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 -0.982073 -1.107465 -0.075151 2 1 0 -1.776792 -1.814756 -0.291963 3 6 0 -1.403353 0.277131 0.316541 4 1 0 -2.444285 0.481160 0.003246 5 1 0 -1.388628 0.367665 1.423433 6 6 0 0.314310 -1.419549 -0.174210 7 1 0 0.658009 -2.402598 -0.482434 8 6 0 1.398443 -0.443259 0.179433 9 1 0 1.672092 -0.638274 1.233660 10 1 0 2.308127 -0.658370 -0.420918 11 6 0 -0.455138 1.310417 -0.309890 12 1 0 -0.734845 2.326407 0.025996 13 1 0 -0.591388 1.300410 -1.409118 14 6 0 1.021390 1.043804 0.020370 15 1 0 1.644968 1.492281 -0.776209 16 1 0 1.291268 1.579601 0.951750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6501157 4.5578658 2.5522221 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 146.3557967975 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.001503 0.001399 0.039419 Ang= 4.52 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) = -0.234081686099E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000197618 -0.000033631 -0.001443220 2 1 0.000105045 -0.000229523 0.000180660 3 6 -0.000196151 0.000230398 0.001008978 4 1 -0.000123541 -0.000011173 0.000150053 5 1 0.000050190 0.000131779 -0.000434610 6 6 0.000654075 0.000295533 0.000768907 7 1 -0.000582199 0.000145458 -0.000081834 8 6 -0.000551460 0.000725951 -0.003813116 9 1 0.000430774 -0.002185429 0.002264224 10 1 0.000101390 0.001234439 0.001129018 11 6 0.000572798 0.000140604 -0.000023877 12 1 -0.000019822 -0.000209759 -0.000267683 13 1 -0.000161070 0.000052711 -0.000233433 14 6 0.000095253 -0.000221938 0.001073777 15 1 0.000203616 -0.000396610 0.000024556 16 1 -0.000381280 0.000331190 -0.000302399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813116 RMS 0.000861466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002786738 RMS 0.000419957 Search for a local minimum. Step number 7 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 6 7 DE= -2.93D-04 DEPred=-2.15D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 2.4000D+00 1.4305D+00 Trust test= 1.36D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00788 0.01568 0.02179 0.02846 Eigenvalues --- 0.03256 0.03437 0.03877 0.04405 0.04752 Eigenvalues --- 0.05104 0.05871 0.06266 0.08006 0.08351 Eigenvalues --- 0.08868 0.09045 0.10235 0.11746 0.11982 Eigenvalues --- 0.12794 0.15897 0.16011 0.19598 0.19883 Eigenvalues --- 0.21532 0.27070 0.27728 0.29839 0.32389 Eigenvalues --- 0.32675 0.32827 0.32971 0.32991 0.33055 Eigenvalues --- 0.33196 0.34197 0.35433 0.35625 0.38156 Eigenvalues --- 0.58072 0.66386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.53784664D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48987 -0.72651 0.23664 Iteration 1 RMS(Cart)= 0.03814665 RMS(Int)= 0.00089030 Iteration 2 RMS(Cart)= 0.00103675 RMS(Int)= 0.00028894 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05176 -0.00026 -0.00008 -0.00034 -0.00043 2.05134 R2 2.83333 0.00033 -0.00145 0.00413 0.00282 2.83615 R3 2.52674 -0.00028 -0.00040 0.00024 0.00011 2.52685 R4 2.09011 -0.00003 -0.00047 0.00010 -0.00037 2.08974 R5 2.09889 -0.00045 -0.00068 -0.00095 -0.00163 2.09726 R6 2.90256 0.00044 -0.00196 0.00519 0.00319 2.90576 R7 2.05235 0.00042 -0.00092 0.00053 -0.00039 2.05196 R8 2.83682 0.00016 0.00204 0.00024 0.00244 2.83927 R9 2.09095 0.00279 0.00120 0.00678 0.00798 2.09894 R10 2.09940 -0.00166 -0.00216 -0.00395 -0.00612 2.09328 R11 2.91461 -0.00003 -0.00337 0.00444 0.00089 2.91550 R12 2.09008 -0.00022 -0.00083 -0.00028 -0.00111 2.08897 R13 2.09322 0.00022 0.00008 0.00059 0.00067 2.09389 R14 2.90323 0.00023 -0.00133 0.00094 -0.00070 2.90253 R15 2.09113 0.00025 -0.00048 0.00071 0.00023 2.09136 R16 2.09358 -0.00051 -0.00044 -0.00057 -0.00100 2.09257 A1 2.03542 0.00004 -0.00021 0.00045 0.00037 2.03579 A2 2.14460 -0.00008 0.00062 -0.00131 -0.00055 2.14405 A3 2.10287 0.00004 -0.00053 0.00076 -0.00006 2.10281 A4 1.93991 0.00004 0.00034 0.00044 0.00104 1.94095 A5 1.90911 0.00012 0.00237 0.00214 0.00457 1.91368 A6 1.91903 -0.00030 -0.00602 -0.00467 -0.01121 1.90782 A7 1.85431 -0.00011 0.00134 -0.00124 0.00001 1.85432 A8 1.91918 0.00017 0.00102 0.00289 0.00409 1.92327 A9 1.92136 0.00010 0.00130 0.00061 0.00201 1.92337 A10 2.14019 -0.00057 0.00164 -0.00246 -0.00073 2.13946 A11 2.13052 0.00030 -0.00058 0.00292 0.00208 2.13260 A12 2.01194 0.00027 -0.00097 -0.00014 -0.00102 2.01092 A13 1.86339 0.00090 -0.00488 0.00237 -0.00218 1.86121 A14 1.91571 0.00021 0.00152 0.00155 0.00324 1.91896 A15 2.01107 -0.00022 0.00051 0.00220 0.00182 2.01289 A16 1.85275 -0.00029 0.00341 -0.00381 -0.00044 1.85231 A17 1.90567 -0.00055 -0.00311 -0.00695 -0.00993 1.89574 A18 1.90830 -0.00005 0.00251 0.00395 0.00682 1.91512 A19 1.91557 0.00016 0.00180 0.00511 0.00727 1.92284 A20 1.89939 -0.00009 0.00011 0.00058 0.00104 1.90043 A21 1.97023 0.00001 -0.00554 -0.00676 -0.01351 1.95672 A22 1.85309 0.00001 0.00110 0.00030 0.00119 1.85428 A23 1.91472 -0.00010 0.00108 0.00101 0.00258 1.91730 A24 1.90707 0.00001 0.00186 0.00017 0.00226 1.90933 A25 2.00914 0.00013 -0.00454 -0.00377 -0.00971 1.99943 A26 1.90417 -0.00017 0.00212 0.00250 0.00505 1.90922 A27 1.89657 0.00000 -0.00079 0.00155 0.00118 1.89775 A28 1.89284 0.00000 0.00157 0.00172 0.00380 1.89664 A29 1.90807 0.00001 0.00178 -0.00125 0.00085 1.90891 A30 1.84616 0.00002 0.00023 -0.00050 -0.00048 1.84569 D1 -0.33682 -0.00004 0.00040 -0.00023 0.00016 -0.33665 D2 1.70531 -0.00008 0.00369 -0.00017 0.00362 1.70892 D3 -2.46603 -0.00007 0.00302 -0.00099 0.00194 -2.46409 D4 2.77920 0.00022 -0.00394 -0.00450 -0.00853 2.77067 D5 -1.46186 0.00017 -0.00066 -0.00444 -0.00508 -1.46694 D6 0.64999 0.00018 -0.00133 -0.00526 -0.00675 0.64324 D7 0.00407 0.00009 0.00857 0.01050 0.01913 0.02321 D8 -3.10076 0.00000 0.00563 -0.00044 0.00512 -3.09564 D9 -3.11029 -0.00018 0.01321 0.01502 0.02837 -3.08193 D10 0.06806 -0.00027 0.01027 0.00408 0.01436 0.08241 D11 -3.08735 0.00000 -0.02447 -0.02119 -0.04541 -3.13277 D12 1.17483 -0.00004 -0.02684 -0.02469 -0.05149 1.12334 D13 -0.94556 0.00000 -0.02563 -0.02086 -0.04624 -0.99181 D14 1.05435 0.00004 -0.02155 -0.02056 -0.04198 1.01237 D15 -0.96666 0.00000 -0.02393 -0.02407 -0.04805 -1.01471 D16 -3.08705 0.00004 -0.02271 -0.02024 -0.04281 -3.12986 D17 -0.98287 0.00002 -0.02455 -0.02112 -0.04563 -1.02850 D18 -3.00388 -0.00002 -0.02692 -0.02463 -0.05170 -3.05557 D19 1.15892 0.00002 -0.02571 -0.02080 -0.04646 1.11246 D20 1.64134 -0.00003 -0.00198 0.01647 0.01457 1.65591 D21 -2.64091 0.00023 0.00024 0.01404 0.01450 -2.62641 D22 -0.47788 0.00016 0.00522 0.02221 0.02768 -0.45020 D23 -1.46602 -0.00009 -0.00480 0.00635 0.00152 -1.46450 D24 0.53492 0.00016 -0.00257 0.00391 0.00145 0.53636 D25 2.69795 0.00009 0.00240 0.01208 0.01462 2.71257 D26 0.12463 -0.00010 -0.03052 -0.04716 -0.07753 0.04711 D27 -2.00742 -0.00006 -0.03101 -0.04868 -0.07953 -2.08696 D28 2.27075 0.00001 -0.03202 -0.05025 -0.08232 2.18843 D29 -1.97154 -0.00071 -0.02221 -0.04652 -0.06856 -2.04010 D30 2.17959 -0.00067 -0.02270 -0.04804 -0.07057 2.10902 D31 0.17458 -0.00060 -0.02371 -0.04961 -0.07336 0.10123 D32 2.29156 -0.00003 -0.02605 -0.04027 -0.06625 2.22531 D33 0.15950 0.00001 -0.02654 -0.04180 -0.06825 0.09125 D34 -1.84551 0.00008 -0.02756 -0.04337 -0.07104 -1.91655 D35 0.56438 0.00006 0.04042 0.04690 0.08723 0.65161 D36 2.70252 -0.00008 0.04125 0.04886 0.08998 2.79250 D37 -1.57560 -0.00005 0.04331 0.04853 0.09193 -1.48367 D38 2.70664 0.00020 0.03966 0.04952 0.08906 2.79571 D39 -1.43840 0.00007 0.04049 0.05148 0.09181 -1.34659 D40 0.56667 0.00010 0.04255 0.05115 0.09376 0.66043 D41 -1.55166 0.00016 0.04264 0.05054 0.09326 -1.45841 D42 0.58648 0.00003 0.04347 0.05250 0.09600 0.68248 D43 2.59155 0.00006 0.04553 0.05217 0.09795 2.68950 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.144809 0.001800 NO RMS Displacement 0.038290 0.001200 NO Predicted change in Energy=-1.042906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283078 0.982792 0.014313 2 1 0 -0.554316 1.638376 -0.203262 3 6 0 1.491021 1.618448 0.638248 4 1 0 1.494094 2.712849 0.479621 5 1 0 1.468306 1.464064 1.737045 6 6 0 0.280919 -0.320309 -0.285522 7 1 0 -0.552512 -0.803722 -0.786298 8 6 0 1.424251 -1.226287 0.074237 9 1 0 1.160993 -1.701214 1.043161 10 1 0 1.499495 -2.050449 -0.662061 11 6 0 2.761460 0.991814 0.040158 12 1 0 3.660859 1.443926 0.496961 13 1 0 2.806953 1.234836 -1.039942 14 6 0 2.794606 -0.533003 0.221760 15 1 0 3.504118 -0.961751 -0.511423 16 1 0 3.210139 -0.775178 1.219202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085521 0.000000 3 C 1.500826 2.211773 0.000000 4 H 2.162445 2.411806 1.105842 0.000000 5 H 2.145738 2.808233 1.109822 1.772356 0.000000 6 C 1.337153 2.130923 2.465051 3.355188 2.946973 7 H 2.128573 2.510733 3.474517 4.261153 3.948901 8 C 2.487147 3.492568 2.900877 3.960557 3.163046 9 H 3.005521 3.955846 3.360510 4.462342 3.254981 10 H 3.337320 4.246889 3.892515 4.898211 4.255406 11 C 2.478533 3.386985 1.537659 2.182042 2.185106 12 H 3.443109 4.277362 2.181426 2.511043 2.519028 13 H 2.746803 3.487263 2.166831 2.493430 3.091306 14 C 2.940824 4.013828 2.549811 3.506192 2.836095 15 H 3.799046 4.829753 3.468678 4.304074 3.883905 16 H 3.620761 4.692523 3.003718 3.957035 2.883808 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 C 1.502475 2.196969 0.000000 9 H 2.108750 2.662426 1.110710 0.000000 10 H 2.149440 2.404266 1.107717 1.773226 0.000000 11 C 2.825034 3.858678 2.590224 3.289364 3.367644 12 H 3.892145 4.944813 3.508725 4.054574 4.269131 13 H 3.060796 3.937774 3.034862 3.958396 3.556028 14 C 2.573169 3.506091 1.542816 2.169818 2.181993 15 H 3.294160 4.069003 2.176884 2.907538 2.286147 16 H 3.324369 4.263847 2.168834 2.255557 2.844603 11 12 13 14 15 11 C 0.000000 12 H 1.105438 0.000000 13 H 1.108037 1.770577 0.000000 14 C 1.535951 2.175862 2.171935 0.000000 15 H 2.161527 2.613175 2.364396 1.106702 0.000000 16 H 2.171110 2.376805 3.050647 1.107342 1.765303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015671 -1.077546 -0.059720 2 1 0 -1.832110 -1.763780 -0.261875 3 6 0 -1.393316 0.324559 0.319708 4 1 0 -2.430223 0.556435 0.013204 5 1 0 -1.364341 0.432974 1.423841 6 6 0 0.270091 -1.425994 -0.175384 7 1 0 0.581137 -2.414363 -0.500116 8 6 0 1.388783 -0.482094 0.163753 9 1 0 1.680371 -0.698554 1.213418 10 1 0 2.277732 -0.711388 -0.456111 11 6 0 -0.412724 1.310538 -0.336556 12 1 0 -0.672701 2.348439 -0.058769 13 1 0 -0.523372 1.247321 -1.437240 14 6 0 1.045357 1.017491 0.047203 15 1 0 1.710333 1.489659 -0.700897 16 1 0 1.278048 1.511537 1.010519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6623785 4.5537752 2.5608041 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 146.4059275650 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.001228 0.000784 0.014330 Ang= 1.65 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) = -0.250510352811E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.000247663 0.000404820 -0.001131903 2 1 0.000092938 -0.000134202 0.000185298 3 6 -0.000098528 -0.000187287 0.000062630 4 1 -0.000059918 -0.000199273 0.000012018 5 1 0.000031533 0.000099157 -0.000325285 6 6 0.001727244 -0.000079570 0.000324742 7 1 -0.000953241 -0.000114652 0.000563591 8 6 -0.001235221 0.001098470 -0.000750959 9 1 0.000342835 -0.001802221 0.000423520 10 1 0.000278445 0.000642802 0.000121328 11 6 0.000223044 0.000223173 0.000315539 12 1 -0.000264525 -0.000122970 -0.000024803 13 1 -0.000010093 0.000045783 0.000019646 14 6 0.000031481 0.000074607 0.000245165 15 1 -0.000149380 -0.000330938 0.000077660 16 1 -0.000204276 0.000382302 -0.000118185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802221 RMS 0.000542972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058808 RMS 0.000272860 Search for a local minimum. Step number 8 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 7 8 DE= -1.64D-04 DEPred=-1.04D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.4058D+00 1.1564D+00 Trust test= 1.58D+00 RLast= 3.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00804 0.01556 0.01949 0.02879 Eigenvalues --- 0.03103 0.03582 0.04165 0.04448 0.04767 Eigenvalues --- 0.05148 0.05903 0.05991 0.07879 0.08234 Eigenvalues --- 0.08781 0.08954 0.10044 0.11602 0.11845 Eigenvalues --- 0.12703 0.15674 0.16008 0.19496 0.19652 Eigenvalues --- 0.21406 0.27300 0.27687 0.29773 0.31183 Eigenvalues --- 0.32405 0.32697 0.32877 0.32977 0.33049 Eigenvalues --- 0.33062 0.33557 0.35432 0.35542 0.37789 Eigenvalues --- 0.58192 0.66850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.69138887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81814 -1.23722 0.21629 0.20279 Iteration 1 RMS(Cart)= 0.02610885 RMS(Int)= 0.00052002 Iteration 2 RMS(Cart)= 0.00048746 RMS(Int)= 0.00031616 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00031616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 -0.00019 -0.00110 0.00008 -0.00102 2.05032 R2 2.83615 -0.00033 0.00121 -0.00110 0.00005 2.83620 R3 2.52685 -0.00004 -0.00028 0.00081 0.00023 2.52708 R4 2.08974 -0.00020 0.00011 -0.00120 -0.00109 2.08865 R5 2.09726 -0.00034 -0.00159 -0.00064 -0.00223 2.09503 R6 2.90576 -0.00044 0.00168 -0.00151 0.00031 2.90607 R7 2.05196 0.00052 0.00217 0.00041 0.00258 2.05455 R8 2.83927 -0.00058 -0.00309 0.00026 -0.00307 2.83620 R9 2.09894 0.00106 0.01036 -0.00093 0.00943 2.10837 R10 2.09328 -0.00054 -0.00594 0.00096 -0.00498 2.08831 R11 2.91550 -0.00002 0.00014 0.00115 0.00137 2.91687 R12 2.08897 -0.00028 -0.00048 -0.00127 -0.00175 2.08722 R13 2.09389 -0.00001 0.00092 -0.00075 0.00017 2.09406 R14 2.90253 -0.00001 0.00022 -0.00084 -0.00031 2.90222 R15 2.09136 -0.00002 0.00132 -0.00099 0.00033 2.09169 R16 2.09257 -0.00027 -0.00209 0.00029 -0.00180 2.09077 A1 2.03579 0.00001 0.00053 -0.00125 -0.00083 2.03496 A2 2.14405 0.00003 -0.00076 -0.00007 -0.00094 2.14311 A3 2.10281 -0.00003 0.00015 0.00134 0.00186 2.10467 A4 1.94095 0.00005 0.00037 -0.00053 -0.00044 1.94051 A5 1.91368 -0.00001 0.00050 0.00118 0.00142 1.91510 A6 1.90782 -0.00009 -0.00247 -0.00042 -0.00195 1.90587 A7 1.85432 -0.00003 -0.00131 0.00035 -0.00081 1.85351 A8 1.92327 0.00003 0.00253 0.00012 0.00229 1.92555 A9 1.92337 0.00005 0.00040 -0.00069 -0.00045 1.92293 A10 2.13946 -0.00054 -0.00622 -0.00057 -0.00690 2.13256 A11 2.13260 0.00040 0.00363 0.00289 0.00657 2.13918 A12 2.01092 0.00014 0.00285 -0.00224 0.00051 2.01143 A13 1.86121 0.00073 0.01497 -0.00169 0.01305 1.87426 A14 1.91896 0.00020 0.00203 -0.00079 0.00123 1.92019 A15 2.01289 -0.00042 -0.00122 0.00088 0.00041 2.01330 A16 1.85231 -0.00034 -0.00978 -0.00029 -0.01002 1.84229 A17 1.89574 -0.00012 -0.00655 -0.00134 -0.00774 1.88800 A18 1.91512 -0.00004 -0.00051 0.00295 0.00212 1.91723 A19 1.92284 0.00004 0.00234 -0.00015 0.00164 1.92448 A20 1.90043 -0.00011 0.00045 0.00071 0.00083 1.90126 A21 1.95672 0.00004 -0.00346 -0.00384 -0.00580 1.95092 A22 1.85428 0.00003 0.00016 0.00081 0.00121 1.85550 A23 1.91730 0.00005 -0.00036 0.00136 0.00050 1.91780 A24 1.90933 -0.00004 0.00102 0.00138 0.00201 1.91134 A25 1.99943 0.00023 -0.00082 -0.00282 -0.00242 1.99701 A26 1.90922 -0.00021 -0.00211 0.00210 -0.00045 1.90878 A27 1.89775 -0.00004 0.00071 0.00028 0.00071 1.89846 A28 1.89664 0.00001 0.00320 0.00206 0.00474 1.90138 A29 1.90891 -0.00009 -0.00107 -0.00211 -0.00341 1.90550 A30 1.84569 0.00009 0.00012 0.00075 0.00108 1.84677 D1 -0.33665 -0.00009 0.00067 -0.01157 -0.01084 -0.34750 D2 1.70892 -0.00009 -0.00036 -0.01072 -0.01123 1.69770 D3 -2.46409 -0.00010 -0.00115 -0.01109 -0.01211 -2.47620 D4 2.77067 0.00016 0.00301 -0.01108 -0.00781 2.76286 D5 -1.46694 0.00015 0.00198 -0.01023 -0.00820 -1.47514 D6 0.64324 0.00015 0.00120 -0.01060 -0.00908 0.63415 D7 0.02321 -0.00005 0.00397 0.00719 0.01105 0.03426 D8 -3.09564 0.00006 -0.00708 0.00300 -0.00394 -3.09958 D9 -3.08193 -0.00032 0.00146 0.00669 0.00782 -3.07410 D10 0.08241 -0.00020 -0.00960 0.00250 -0.00717 0.07525 D11 -3.13277 0.00004 0.00025 -0.00802 -0.00796 -3.14072 D12 1.12334 0.00006 -0.00156 -0.00932 -0.01082 1.11252 D13 -0.99181 0.00016 -0.00100 -0.00906 -0.01018 -1.00199 D14 1.01237 0.00002 -0.00029 -0.00716 -0.00761 1.00476 D15 -1.01471 0.00003 -0.00209 -0.00846 -0.01047 -1.02518 D16 -3.12986 0.00013 -0.00154 -0.00820 -0.00983 -3.13969 D17 -1.02850 0.00000 -0.00046 -0.00725 -0.00772 -1.03622 D18 -3.05557 0.00002 -0.00227 -0.00855 -0.01059 -3.06616 D19 1.11246 0.00011 -0.00171 -0.00829 -0.00994 1.10252 D20 1.65591 0.00033 0.02077 0.02320 0.04376 1.69967 D21 -2.62641 0.00042 0.01832 0.02156 0.03963 -2.58678 D22 -0.45020 0.00021 0.01857 0.02557 0.04382 -0.40638 D23 -1.46450 0.00044 0.01065 0.01929 0.02984 -1.43466 D24 0.53636 0.00054 0.00821 0.01765 0.02570 0.56207 D25 2.71257 0.00033 0.00845 0.02166 0.02990 2.74247 D26 0.04711 -0.00002 -0.01805 -0.04273 -0.06096 -0.01385 D27 -2.08696 -0.00004 -0.01994 -0.04504 -0.06510 -2.15206 D28 2.18843 -0.00001 -0.01940 -0.04722 -0.06654 2.12190 D29 -2.04010 -0.00060 -0.03192 -0.04015 -0.07231 -2.11241 D30 2.10902 -0.00061 -0.03381 -0.04247 -0.07646 2.03256 D31 0.10123 -0.00058 -0.03327 -0.04465 -0.07789 0.02334 D32 2.22531 -0.00011 -0.01639 -0.04067 -0.05723 2.16808 D33 0.09125 -0.00012 -0.01828 -0.04298 -0.06138 0.02987 D34 -1.91655 -0.00009 -0.01774 -0.04516 -0.06281 -1.97936 D35 0.65161 -0.00010 0.01077 0.03533 0.04635 0.69796 D36 2.79250 -0.00021 0.00987 0.03767 0.04769 2.84019 D37 -1.48367 -0.00015 0.01120 0.03855 0.04972 -1.43395 D38 2.79571 0.00000 0.01107 0.03345 0.04481 2.84051 D39 -1.34659 -0.00011 0.01018 0.03579 0.04614 -1.30045 D40 0.66043 -0.00005 0.01150 0.03668 0.04817 0.70860 D41 -1.45841 0.00004 0.01168 0.03600 0.04772 -1.41069 D42 0.68248 -0.00007 0.01078 0.03834 0.04905 0.73153 D43 2.68950 -0.00001 0.01210 0.03923 0.05109 2.74058 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.097120 0.001800 NO RMS Displacement 0.026134 0.001200 NO Predicted change in Energy=-9.370144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283283 0.984095 0.025423 2 1 0 -0.558841 1.636941 -0.179031 3 6 0 1.496453 1.623393 0.635396 4 1 0 1.497822 2.716215 0.470017 5 1 0 1.484102 1.476906 1.734247 6 6 0 0.279381 -0.318845 -0.275639 7 1 0 -0.561123 -0.795588 -0.773948 8 6 0 1.426052 -1.228281 0.056968 9 1 0 1.172095 -1.750232 1.009785 10 1 0 1.510032 -2.025066 -0.704143 11 6 0 2.760248 0.989935 0.030034 12 1 0 3.664992 1.447693 0.468027 13 1 0 2.791272 1.215330 -1.054486 14 6 0 2.791192 -0.531272 0.238889 15 1 0 3.525885 -0.975020 -0.460029 16 1 0 3.170618 -0.751010 1.254688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084980 0.000000 3 C 1.500851 2.210816 0.000000 4 H 2.161715 2.411630 1.105266 0.000000 5 H 2.145905 2.803544 1.108640 1.770410 0.000000 6 C 1.337275 2.130035 2.466483 3.354429 2.952239 7 H 2.125861 2.504222 3.474384 4.256697 3.954519 8 C 2.490286 3.493565 2.910598 3.966713 3.183499 9 H 3.038997 3.985269 3.409798 4.510721 3.322140 10 H 3.330500 4.238665 3.886619 4.884522 4.267344 11 C 2.476976 3.388019 1.537826 2.183425 2.184039 12 H 3.441915 4.277296 2.182073 2.511131 2.521992 13 H 2.740380 3.488185 2.167666 2.499956 3.090978 14 C 2.937944 4.012297 2.544827 3.503198 2.824421 15 H 3.819459 4.856572 3.474234 4.313148 3.872424 16 H 3.585859 4.654753 2.970545 3.928817 2.835122 6 7 8 9 10 6 C 0.000000 7 H 1.087219 0.000000 8 C 1.500851 2.196932 0.000000 9 H 2.120878 2.664038 1.115701 0.000000 10 H 2.146930 2.409601 1.105084 1.768413 0.000000 11 C 2.821532 3.855644 2.588684 3.315216 3.345488 12 H 3.890508 4.943163 3.513212 4.090814 4.251810 13 H 3.044650 3.919317 3.011709 3.959483 3.502068 14 C 2.572753 3.511940 1.543543 2.168322 2.182224 15 H 3.317281 4.102972 2.177321 2.881256 2.286012 16 H 3.299684 4.247734 2.169293 2.247780 2.866667 11 12 13 14 15 11 C 0.000000 12 H 1.104509 0.000000 13 H 1.108129 1.770713 0.000000 14 C 1.535789 2.175392 2.173347 0.000000 15 H 2.165043 2.598110 2.385512 1.106876 0.000000 16 H 2.167734 2.386951 3.056579 1.106388 1.765404 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 -0.991161 -1.099911 -0.051383 2 1 0 -1.790545 -1.808622 -0.240846 3 6 0 -1.403538 0.296094 0.314226 4 1 0 -2.443660 0.500249 0.001050 5 1 0 -1.383192 0.415820 1.416194 6 6 0 0.302274 -1.419024 -0.167555 7 1 0 0.628914 -2.404403 -0.490632 8 6 0 1.404735 -0.450275 0.146546 9 1 0 1.750167 -0.663787 1.185717 10 1 0 2.277467 -0.647043 -0.502169 11 6 0 -0.440661 1.297090 -0.345914 12 1 0 -0.727961 2.331739 -0.087259 13 1 0 -0.534773 1.213942 -1.446904 14 6 0 1.016878 1.041521 0.065078 15 1 0 1.687241 1.556544 -0.649441 16 1 0 1.205179 1.512591 1.048303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6679879 4.5509022 2.5597013 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 146.4077060720 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000132 0.000201 -0.011757 Ang= 1.35 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) = -0.270384984117E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.000495988 0.000040744 -0.000509062 2 1 -0.000128680 0.000064780 0.000052548 3 6 -0.000036884 -0.000332826 -0.000445627 4 1 0.000052574 0.000054521 -0.000141941 5 1 -0.000073997 0.000021856 0.000248336 6 6 0.000932320 0.000049573 -0.000305035 7 1 -0.000625342 -0.000353142 0.001143096 8 6 -0.000463089 0.000166941 0.002380721 9 1 -0.000164889 -0.000050965 -0.001637183 10 1 0.000370843 0.000020565 -0.001185764 11 6 -0.000044896 -0.000021800 -0.000079332 12 1 0.000044306 0.000067594 0.000113791 13 1 0.000074979 -0.000026926 0.000102448 14 6 -0.000230235 0.000189773 -0.000201863 15 1 -0.000240565 -0.000011832 0.000156988 16 1 0.000037567 0.000121143 0.000307876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380721 RMS 0.000544947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336792 RMS 0.000263776 Search for a local minimum. Step number 9 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 8 9 DE= -1.99D-04 DEPred=-9.37D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.4058D+00 8.0135D-01 Trust test= 2.12D+00 RLast= 2.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00462 0.01324 0.01593 0.02819 Eigenvalues --- 0.02895 0.03505 0.03810 0.04449 0.04772 Eigenvalues --- 0.05150 0.05906 0.06422 0.07832 0.08175 Eigenvalues --- 0.08754 0.08942 0.10290 0.11768 0.12057 Eigenvalues --- 0.13005 0.15947 0.16013 0.19414 0.19515 Eigenvalues --- 0.21457 0.27186 0.27730 0.29810 0.32389 Eigenvalues --- 0.32690 0.32859 0.32957 0.33033 0.33060 Eigenvalues --- 0.33261 0.35325 0.35434 0.36876 0.44502 Eigenvalues --- 0.58391 0.67343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.70392282D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.86510 0.00000 0.00000 0.00252 0.13238 Iteration 1 RMS(Cart)= 0.09626849 RMS(Int)= 0.02481965 Iteration 2 RMS(Cart)= 0.02342081 RMS(Int)= 0.00160198 Iteration 3 RMS(Cart)= 0.00046876 RMS(Int)= 0.00153687 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00153687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 0.00013 -0.00018 -0.00175 -0.00194 2.04838 R2 2.83620 -0.00025 -0.00113 0.00185 0.00215 2.83835 R3 2.52708 -0.00009 -0.00029 0.00129 0.00186 2.52894 R4 2.08865 0.00008 0.00033 -0.00297 -0.00264 2.08601 R5 2.09503 0.00024 0.00030 -0.00528 -0.00498 2.09005 R6 2.90607 -0.00033 -0.00120 0.00302 0.00251 2.90858 R7 2.05455 0.00011 0.00079 0.00689 0.00768 2.06222 R8 2.83620 -0.00058 -0.00211 -0.00595 -0.00850 2.82769 R9 2.10837 -0.00134 -0.00031 0.02129 0.02097 2.12934 R10 2.08831 0.00083 0.00073 -0.01102 -0.01028 2.07802 R11 2.91687 -0.00008 -0.00107 0.00252 -0.00005 2.91682 R12 2.08722 0.00011 0.00048 -0.00512 -0.00464 2.08258 R13 2.09406 -0.00010 0.00008 -0.00011 -0.00003 2.09403 R14 2.90222 -0.00014 0.00033 -0.00345 -0.00400 2.89822 R15 2.09169 -0.00025 0.00041 -0.00150 -0.00109 2.09060 R16 2.09077 0.00027 -0.00030 -0.00298 -0.00328 2.08749 A1 2.03496 0.00002 0.00014 -0.00430 -0.00321 2.03175 A2 2.14311 0.00002 0.00014 -0.00475 -0.00368 2.13943 A3 2.10467 -0.00004 -0.00022 0.00899 0.00696 2.11163 A4 1.94051 0.00004 -0.00027 -0.00149 -0.00098 1.93953 A5 1.91510 -0.00012 -0.00205 0.00619 0.00371 1.91881 A6 1.90587 0.00011 0.00419 -0.00970 -0.00606 1.89981 A7 1.85351 0.00004 -0.00034 -0.00176 -0.00217 1.85135 A8 1.92555 -0.00007 -0.00111 0.00758 0.00676 1.93231 A9 1.92293 0.00001 -0.00064 -0.00043 -0.00105 1.92187 A10 2.13256 -0.00003 -0.00148 -0.01875 -0.01859 2.11397 A11 2.13918 0.00014 -0.00031 0.02358 0.01934 2.15852 A12 2.01143 -0.00011 0.00173 -0.00454 -0.00119 2.01023 A13 1.87426 -0.00020 0.00601 0.02843 0.03685 1.91111 A14 1.92019 0.00000 -0.00069 0.00023 0.00160 1.92179 A15 2.01330 -0.00008 -0.00155 0.00172 -0.00665 2.00665 A16 1.84229 -0.00001 -0.00270 -0.02278 -0.02643 1.81586 A17 1.88800 0.00042 0.00271 -0.02249 -0.01796 1.87004 A18 1.91723 -0.00011 -0.00382 0.01226 0.01064 1.92787 A19 1.92448 0.00001 -0.00270 0.00925 0.00765 1.93213 A20 1.90126 0.00004 -0.00043 0.00633 0.00701 1.90827 A21 1.95092 -0.00008 0.00552 -0.03182 -0.03008 1.92083 A22 1.85550 -0.00001 -0.00057 0.00526 0.00404 1.85953 A23 1.91780 0.00011 -0.00147 0.00477 0.00498 1.92278 A24 1.91134 -0.00006 -0.00072 0.00822 0.00804 1.91938 A25 1.99701 0.00012 0.00447 -0.01963 -0.02252 1.97449 A26 1.90878 -0.00007 -0.00337 0.00405 0.00305 1.91183 A27 1.89846 -0.00003 -0.00049 0.00430 0.00578 1.90423 A28 1.90138 -0.00011 -0.00088 0.01739 0.01905 1.92043 A29 1.90550 0.00002 -0.00026 -0.00926 -0.00769 1.89781 A30 1.84677 0.00006 0.00020 0.00492 0.00405 1.85082 D1 -0.34750 -0.00011 0.00176 -0.05942 -0.05772 -0.40522 D2 1.69770 -0.00012 -0.00007 -0.05865 -0.05868 1.63901 D3 -2.47620 -0.00012 0.00047 -0.06142 -0.06148 -2.53768 D4 2.76286 -0.00002 0.00652 -0.06160 -0.05494 2.70792 D5 -1.47514 -0.00002 0.00469 -0.06083 -0.05590 -1.53103 D6 0.63415 -0.00002 0.00523 -0.06359 -0.05869 0.57546 D7 0.03426 -0.00021 -0.00855 0.04324 0.03450 0.06876 D8 -3.09958 0.00002 -0.00486 -0.00248 -0.00769 -3.10727 D9 -3.07410 -0.00031 -0.01362 0.04553 0.03152 -3.04259 D10 0.07525 -0.00009 -0.00992 -0.00019 -0.01068 0.06457 D11 -3.14072 0.00008 0.02197 -0.04855 -0.02553 3.11693 D12 1.11252 0.00007 0.02438 -0.06380 -0.03900 1.07353 D13 -1.00199 0.00017 0.02194 -0.05793 -0.03450 -1.03648 D14 1.00476 0.00001 0.02024 -0.04519 -0.02466 0.98010 D15 -1.02518 0.00000 0.02265 -0.06044 -0.03812 -1.06330 D16 -3.13969 0.00010 0.02021 -0.05457 -0.03362 3.10988 D17 -1.03622 0.00000 0.02169 -0.04733 -0.02543 -1.06165 D18 -3.06616 -0.00001 0.02410 -0.06257 -0.03889 -3.10505 D19 1.10252 0.00009 0.02166 -0.05670 -0.03439 1.06813 D20 1.69967 0.00059 -0.00384 0.18153 0.17752 1.87719 D21 -2.58678 0.00046 -0.00412 0.17019 0.16718 -2.41960 D22 -0.40638 0.00025 -0.01089 0.18828 0.17771 -0.22867 D23 -1.43466 0.00080 -0.00032 0.13883 0.13769 -1.29698 D24 0.56207 0.00068 -0.00060 0.12748 0.12735 0.68942 D25 2.74247 0.00046 -0.00738 0.14558 0.13788 2.88035 D26 -0.01385 -0.00019 0.03648 -0.29711 -0.25986 -0.27371 D27 -2.15206 -0.00008 0.03712 -0.30905 -0.27106 -2.42312 D28 2.12190 -0.00010 0.03892 -0.31944 -0.28076 1.84114 D29 -2.11241 -0.00018 0.02764 -0.31819 -0.28954 -2.40195 D30 2.03256 -0.00008 0.02829 -0.33012 -0.30073 1.73184 D31 0.02334 -0.00010 0.03008 -0.34051 -0.31043 -0.28709 D32 2.16808 -0.00034 0.03140 -0.28527 -0.25402 1.91406 D33 0.02987 -0.00023 0.03204 -0.29721 -0.26522 -0.23535 D34 -1.97936 -0.00025 0.03384 -0.30760 -0.27492 -2.25428 D35 0.69796 -0.00003 -0.04184 0.24070 0.19840 0.89636 D36 2.84019 -0.00011 -0.04380 0.24547 0.20081 3.04100 D37 -1.43395 -0.00009 -0.04418 0.25577 0.21183 -1.22211 D38 2.84051 0.00000 -0.04257 0.23403 0.19116 3.03167 D39 -1.30045 -0.00008 -0.04453 0.23879 0.19357 -1.10688 D40 0.70860 -0.00005 -0.04491 0.24910 0.20459 0.91320 D41 -1.41069 0.00002 -0.04448 0.24789 0.20373 -1.20696 D42 0.73153 -0.00006 -0.04645 0.25265 0.20614 0.93767 D43 2.74058 -0.00004 -0.04682 0.26296 0.21716 2.95774 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.444587 0.001800 NO RMS Displacement 0.113220 0.001200 NO Predicted change in Energy=-3.957513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284031 0.983667 0.081003 2 1 0 -0.579890 1.623301 -0.058518 3 6 0 1.521895 1.641154 0.620795 4 1 0 1.516681 2.726249 0.418153 5 1 0 1.555943 1.535285 1.721194 6 6 0 0.277098 -0.316259 -0.236930 7 1 0 -0.590249 -0.775618 -0.713995 8 6 0 1.440618 -1.230746 -0.015571 9 1 0 1.213551 -1.927959 0.840006 10 1 0 1.565199 -1.899945 -0.879206 11 6 0 2.755849 0.974825 -0.013518 12 1 0 3.682925 1.452051 0.343286 13 1 0 2.728059 1.121144 -1.111577 14 6 0 2.771923 -0.523137 0.315117 15 1 0 3.599480 -1.020706 -0.224764 16 1 0 2.990352 -0.648113 1.390723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083954 0.000000 3 C 1.501989 2.208911 0.000000 4 H 2.160946 2.416469 1.103867 0.000000 5 H 2.147620 2.781529 1.106005 1.765744 0.000000 6 C 1.338259 2.127945 2.473191 3.350008 2.982936 7 H 2.119309 2.486879 3.476148 4.240753 3.984540 8 C 2.500129 3.497125 2.942682 3.981421 3.268116 9 H 3.149232 4.078630 3.589108 4.683108 3.589956 10 H 3.298274 4.205734 3.845941 4.804911 4.308477 11 C 2.473641 3.398486 1.539153 2.188463 2.182458 12 H 3.441025 4.285133 2.186966 2.514319 2.535668 13 H 2.722943 3.507652 2.174018 2.526633 3.093536 14 C 2.918026 3.997681 2.517968 3.484933 2.773583 15 H 3.886284 4.948287 3.480923 4.334867 3.807347 16 H 3.420854 4.472834 2.826640 3.808401 2.633243 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 C 1.496351 2.195304 0.000000 9 H 2.152745 2.645091 1.126799 0.000000 10 H 2.140043 2.436670 1.099643 1.755031 0.000000 11 C 2.803751 3.840715 2.567953 3.396077 3.229762 12 H 3.881137 4.933596 3.514843 4.215329 4.149112 13 H 2.972935 3.842778 2.896571 3.924212 3.245492 14 C 2.563534 3.525198 1.543515 2.162765 2.185907 15 H 3.396265 4.225310 2.179120 2.765773 2.310769 16 H 3.181372 4.155334 2.172280 2.257945 2.958162 11 12 13 14 15 11 C 0.000000 12 H 1.102054 0.000000 13 H 1.108113 1.771411 0.000000 14 C 1.533672 2.175336 2.177393 0.000000 15 H 2.176805 2.538537 2.476556 1.106299 0.000000 16 H 2.158891 2.446931 3.075805 1.104653 1.766257 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 -0.917457 -1.159591 -0.012380 2 1 0 -1.663383 -1.935285 -0.142186 3 6 0 -1.432661 0.219991 0.283065 4 1 0 -2.471362 0.340973 -0.070472 5 1 0 -1.459878 0.386389 1.376142 6 6 0 0.394260 -1.392845 -0.138587 7 1 0 0.766197 -2.372595 -0.442966 8 6 0 1.446677 -0.351146 0.076696 9 1 0 1.987788 -0.557334 1.043320 10 1 0 2.228918 -0.439657 -0.691079 11 6 0 -0.506211 1.250783 -0.386374 12 1 0 -0.871308 2.275468 -0.209601 13 1 0 -0.517921 1.096553 -1.483639 14 6 0 0.923050 1.099048 0.148733 15 1 0 1.608218 1.767797 -0.405539 16 1 0 0.946779 1.440251 1.199102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7033540 4.5456514 2.5677574 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 146.5149285268 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 0.000168 0.002682 -0.033502 Ang= 3.85 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) = -0.322480744242E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 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 0.001669108 -0.001069630 0.000483429 2 1 -0.000565326 0.000483945 -0.000184076 3 6 -0.000273207 -0.000535161 -0.002190855 4 1 0.000190697 0.000545055 -0.000636514 5 1 -0.000300157 0.000051275 0.001498826 6 6 -0.002351887 0.000999622 -0.001769945 7 1 0.000280667 -0.000925000 0.002873807 8 6 0.001789329 -0.004496903 0.009080232 9 1 -0.001759811 0.004755572 -0.005203434 10 1 0.000956633 -0.000397850 -0.004465047 11 6 -0.000284096 0.000292926 -0.000005724 12 1 0.000657903 0.000679898 0.000420477 13 1 0.000339941 -0.000031628 0.000418838 14 6 -0.000409949 -0.000329439 -0.001637521 15 1 -0.000352790 0.000584175 0.000006394 16 1 0.000412944 -0.000606858 0.001311112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009080232 RMS 0.002134690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006538866 RMS 0.001037991 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.21D-04 DEPred=-3.96D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.4058D+00 3.3627D+00 Trust test= 1.32D+00 RLast= 1.12D+00 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00408 0.01230 0.01591 0.02846 Eigenvalues --- 0.02964 0.03480 0.03971 0.04455 0.04813 Eigenvalues --- 0.05228 0.05952 0.06676 0.07607 0.07893 Eigenvalues --- 0.08548 0.08904 0.10222 0.11707 0.12055 Eigenvalues --- 0.13067 0.16009 0.16094 0.18842 0.19096 Eigenvalues --- 0.21522 0.27262 0.27751 0.29778 0.32391 Eigenvalues --- 0.32691 0.32860 0.32968 0.33034 0.33060 Eigenvalues --- 0.33287 0.35308 0.35433 0.36962 0.52528 Eigenvalues --- 0.58482 0.67501 RFO step: Lambda=-6.08933658D-04 EMin= 3.73810156D-04 Quartic linear search produced a step of 0.09212. Iteration 1 RMS(Cart)= 0.04909194 RMS(Int)= 0.00146004 Iteration 2 RMS(Cart)= 0.00166364 RMS(Int)= 0.00047616 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00047616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04838 0.00076 -0.00018 -0.00024 -0.00041 2.04796 R2 2.83835 -0.00022 0.00020 -0.00153 -0.00094 2.83741 R3 2.52894 -0.00042 0.00017 -0.00080 -0.00050 2.52845 R4 2.08601 0.00065 -0.00024 0.00021 -0.00004 2.08597 R5 2.09005 0.00148 -0.00046 0.00031 -0.00014 2.08990 R6 2.90858 -0.00013 0.00023 0.00035 0.00072 2.90930 R7 2.06222 -0.00109 0.00071 0.00367 0.00437 2.06659 R8 2.82769 0.00055 -0.00078 -0.00684 -0.00785 2.81984 R9 2.12934 -0.00654 0.00193 0.00201 0.00394 2.13328 R10 2.07802 0.00386 -0.00095 0.00177 0.00083 2.07885 R11 2.91682 0.00023 0.00000 -0.00074 -0.00112 2.91570 R12 2.08258 0.00098 -0.00043 -0.00006 -0.00048 2.08210 R13 2.09403 -0.00043 0.00000 -0.00071 -0.00072 2.09331 R14 2.89822 0.00071 -0.00037 0.00305 0.00264 2.90086 R15 2.09060 -0.00053 -0.00010 -0.00035 -0.00045 2.09015 R16 2.08749 0.00143 -0.00030 -0.00017 -0.00048 2.08702 A1 2.03175 -0.00018 -0.00030 -0.00322 -0.00315 2.02861 A2 2.13943 -0.00016 -0.00034 -0.00319 -0.00316 2.13627 A3 2.11163 0.00033 0.00064 0.00685 0.00661 2.11825 A4 1.93953 0.00004 -0.00009 -0.00333 -0.00323 1.93630 A5 1.91881 -0.00055 0.00034 -0.00461 -0.00419 1.91462 A6 1.89981 0.00064 -0.00056 0.01314 0.01210 1.91191 A7 1.85135 0.00018 -0.00020 -0.00206 -0.00235 1.84900 A8 1.93231 -0.00032 0.00062 -0.00197 -0.00103 1.93128 A9 1.92187 -0.00001 -0.00010 -0.00178 -0.00191 1.91996 A10 2.11397 0.00111 -0.00171 -0.00945 -0.01046 2.10350 A11 2.15852 -0.00048 0.00178 0.00967 0.00996 2.16848 A12 2.01023 -0.00062 -0.00011 -0.00042 0.00015 2.01038 A13 1.91111 -0.00229 0.00339 0.01678 0.02085 1.93195 A14 1.92179 -0.00037 0.00015 -0.00385 -0.00303 1.91875 A15 2.00665 0.00049 -0.00061 -0.00173 -0.00455 2.00211 A16 1.81586 0.00086 -0.00244 -0.01008 -0.01279 1.80307 A17 1.87004 0.00165 -0.00165 0.00217 0.00113 1.87117 A18 1.92787 -0.00029 0.00098 -0.00356 -0.00199 1.92588 A19 1.93213 -0.00006 0.00070 -0.00375 -0.00259 1.92954 A20 1.90827 0.00008 0.00065 0.00036 0.00124 1.90951 A21 1.92083 -0.00016 -0.00277 0.00415 0.00023 1.92107 A22 1.85953 -0.00009 0.00037 -0.00074 -0.00056 1.85897 A23 1.92278 0.00045 0.00046 0.00017 0.00104 1.92381 A24 1.91938 -0.00022 0.00074 -0.00038 0.00064 1.92002 A25 1.97449 -0.00022 -0.00207 0.00405 0.00007 1.97456 A26 1.91183 0.00043 0.00028 -0.00598 -0.00499 1.90684 A27 1.90423 -0.00029 0.00053 -0.00020 0.00076 1.90499 A28 1.92043 -0.00030 0.00175 0.00294 0.00531 1.92574 A29 1.89781 0.00043 -0.00071 -0.00195 -0.00214 1.89567 A30 1.85082 -0.00005 0.00037 0.00097 0.00105 1.85187 D1 -0.40522 -0.00017 -0.00532 -0.04132 -0.04678 -0.45200 D2 1.63901 -0.00027 -0.00541 -0.04873 -0.05417 1.58484 D3 -2.53768 -0.00022 -0.00566 -0.04553 -0.05154 -2.58922 D4 2.70792 -0.00035 -0.00506 -0.02448 -0.02967 2.67825 D5 -1.53103 -0.00045 -0.00515 -0.03190 -0.03706 -1.56809 D6 0.57546 -0.00040 -0.00541 -0.02869 -0.03443 0.54103 D7 0.06876 -0.00057 0.00318 -0.00662 -0.00363 0.06513 D8 -3.10727 -0.00023 -0.00071 -0.01383 -0.01485 -3.12212 D9 -3.04259 -0.00038 0.00290 -0.02452 -0.02183 -3.06442 D10 0.06457 -0.00004 -0.00098 -0.03174 -0.03304 0.03153 D11 3.11693 0.00019 -0.00235 0.04128 0.03915 -3.12711 D12 1.07353 0.00028 -0.00359 0.04417 0.04061 1.11413 D13 -1.03648 0.00061 -0.00318 0.04180 0.03889 -0.99760 D14 0.98010 -0.00007 -0.00227 0.03796 0.03576 1.01587 D15 -1.06330 0.00002 -0.00351 0.04085 0.03722 -1.02608 D16 3.10988 0.00035 -0.00310 0.03848 0.03550 -3.13781 D17 -1.06165 -0.00009 -0.00234 0.04277 0.04042 -1.02122 D18 -3.10505 0.00000 -0.00358 0.04566 0.04189 -3.06317 D19 1.06813 0.00033 -0.00317 0.04329 0.04016 1.10829 D20 1.87719 0.00139 0.01635 0.09803 0.11429 1.99148 D21 -2.41960 0.00094 0.01540 0.09317 0.10885 -2.31075 D22 -0.22867 0.00063 0.01637 0.08379 0.10015 -0.12852 D23 -1.29698 0.00175 0.01268 0.09103 0.10341 -1.19357 D24 0.68942 0.00130 0.01173 0.08617 0.09797 0.78739 D25 2.88035 0.00098 0.01270 0.07679 0.08927 2.96962 D26 -0.27371 -0.00042 -0.02394 -0.06852 -0.09229 -0.36600 D27 -2.42312 -0.00021 -0.02497 -0.07074 -0.09551 -2.51863 D28 1.84114 -0.00023 -0.02586 -0.06847 -0.09443 1.74671 D29 -2.40195 0.00096 -0.02667 -0.09052 -0.11693 -2.51888 D30 1.73184 0.00118 -0.02770 -0.09273 -0.12016 1.61168 D31 -0.28709 0.00116 -0.02860 -0.09046 -0.11907 -0.40617 D32 1.91406 -0.00078 -0.02340 -0.07808 -0.10157 1.81249 D33 -0.23535 -0.00057 -0.02443 -0.08029 -0.10479 -0.34014 D34 -2.25428 -0.00058 -0.02533 -0.07802 -0.10371 -2.35799 D35 0.89636 -0.00039 0.01828 0.01064 0.02861 0.92497 D36 3.04100 -0.00021 0.01850 0.00794 0.02613 3.06713 D37 -1.22211 -0.00019 0.01951 0.00961 0.02911 -1.19300 D38 3.03167 -0.00027 0.01761 0.00881 0.02620 3.05787 D39 -1.10688 -0.00009 0.01783 0.00611 0.02372 -1.08316 D40 0.91320 -0.00007 0.01885 0.00778 0.02670 0.93989 D41 -1.20696 -0.00025 0.01877 0.00778 0.02652 -1.18045 D42 0.93767 -0.00006 0.01899 0.00508 0.02404 0.96171 D43 2.95774 -0.00004 0.02000 0.00675 0.02702 2.98476 Item Value Threshold Converged? Maximum Force 0.006539 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.170665 0.001800 NO RMS Displacement 0.048989 0.001200 NO Predicted change in Energy=-3.732383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283233 0.980385 0.097256 2 1 0 -0.592002 1.609759 -0.013801 3 6 0 1.527643 1.656258 0.596368 4 1 0 1.518442 2.732080 0.349382 5 1 0 1.566219 1.598352 1.700105 6 6 0 0.271495 -0.323420 -0.203055 7 1 0 -0.621073 -0.786269 -0.633221 8 6 0 1.444082 -1.232416 -0.043643 9 1 0 1.241424 -2.009542 0.749694 10 1 0 1.580939 -1.831636 -0.955992 11 6 0 2.765074 0.970316 -0.010606 12 1 0 3.689336 1.444423 0.356710 13 1 0 2.757983 1.104399 -1.110173 14 6 0 2.761636 -0.525058 0.336222 15 1 0 3.606834 -1.036888 -0.160812 16 1 0 2.932199 -0.635550 1.421763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083735 0.000000 3 C 1.501490 2.206210 0.000000 4 H 2.158181 2.417743 1.103848 0.000000 5 H 2.144076 2.755997 1.105928 1.764108 0.000000 6 C 1.337996 2.125706 2.477118 3.346065 2.998589 7 H 2.114812 2.474970 3.477759 4.233416 3.989370 8 C 2.502780 3.496353 2.959904 3.984624 3.326984 9 H 3.206784 4.128403 3.680152 4.766547 3.745086 10 H 3.271213 4.177631 3.818124 4.747148 4.338190 11 C 2.484204 3.417434 1.539535 2.188035 2.181334 12 H 3.447344 4.300520 2.185229 2.524063 2.517148 13 H 2.756383 3.560873 2.174986 2.513186 3.092241 14 C 2.909629 3.990845 2.519634 3.486352 2.792502 15 H 3.896449 4.965539 3.485598 4.338986 3.817278 16 H 3.373809 4.418399 2.811839 3.806527 2.633191 6 7 8 9 10 6 C 0.000000 7 H 1.093594 0.000000 8 C 1.492195 2.193516 0.000000 9 H 2.165986 2.622545 1.128884 0.000000 10 H 2.134543 2.458827 1.100080 1.748224 0.000000 11 C 2.815799 3.865129 2.568684 3.432072 3.185414 12 H 3.888476 4.953339 3.516663 4.251656 4.111093 13 H 3.007350 3.901298 2.885226 3.931372 3.166940 14 C 2.555832 3.528564 1.542920 2.164647 2.184264 15 H 3.411057 4.261593 2.174732 2.714820 2.316935 16 H 3.133178 4.107483 2.172132 2.279967 2.985003 11 12 13 14 15 11 C 0.000000 12 H 1.101798 0.000000 13 H 1.107734 1.770531 0.000000 14 C 1.535071 2.177131 2.178807 0.000000 15 H 2.181740 2.536048 2.491374 1.106062 0.000000 16 H 2.158337 2.456396 3.077089 1.104401 1.766565 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 -0.854210 -1.205716 -0.006332 2 1 0 -1.553180 -2.027300 -0.110846 3 6 0 -1.453190 0.145851 0.256277 4 1 0 -2.482655 0.204478 -0.137734 5 1 0 -1.535384 0.311728 1.346601 6 6 0 0.468876 -1.371645 -0.116524 7 1 0 0.886258 -2.347781 -0.379011 8 6 0 1.468798 -0.275618 0.043245 9 1 0 2.110332 -0.450787 0.955456 10 1 0 2.192572 -0.304550 -0.784698 11 6 0 -0.566719 1.233850 -0.376651 12 1 0 -0.983670 2.234766 -0.181001 13 1 0 -0.556821 1.106503 -1.476996 14 6 0 0.862038 1.136742 0.176220 15 1 0 1.520930 1.866015 -0.331120 16 1 0 0.848065 1.426141 1.241938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7079741 4.5370600 2.5555275 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 146.4524672634 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.002498 0.000436 -0.025989 Ang= -2.99 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) = -0.375104050505E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9998 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 0.002353421 -0.001322368 0.001319466 2 1 -0.000780652 0.000732720 -0.000289314 3 6 0.000253933 -0.000722515 -0.002206252 4 1 0.000352947 0.000708655 -0.000814383 5 1 -0.000270558 -0.000001145 0.001743459 6 6 -0.005355384 0.001229930 -0.002450271 7 1 0.001170553 -0.001008652 0.002867881 8 6 0.004129981 -0.006866999 0.009226415 9 1 -0.002432858 0.006850973 -0.005029614 10 1 0.000916298 0.000013831 -0.005116085 11 6 -0.001240216 -0.000582282 -0.000311299 12 1 0.000833461 0.000543178 0.000451301 13 1 0.000143620 -0.000169182 0.000384559 14 6 -0.000410605 0.000170051 -0.001309803 15 1 0.000033189 0.001053466 -0.000000843 16 1 0.000302870 -0.000629661 0.001534783 ------------------------------------------------------------------- Cartesian Forces: Max 0.009226415 RMS 0.002624648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007814098 RMS 0.001261640 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.26D-04 DEPred=-3.73D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.0461D+00 1.3360D+00 Trust test= 1.41D+00 RLast= 4.45D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00334 0.01251 0.01578 0.02623 Eigenvalues --- 0.02958 0.03419 0.04052 0.04419 0.04808 Eigenvalues --- 0.05242 0.05931 0.06424 0.07627 0.07897 Eigenvalues --- 0.08579 0.09016 0.10099 0.11699 0.11870 Eigenvalues --- 0.12758 0.16017 0.16090 0.18727 0.18958 Eigenvalues --- 0.21919 0.27236 0.28522 0.29873 0.32397 Eigenvalues --- 0.32691 0.32864 0.32980 0.33038 0.33072 Eigenvalues --- 0.33402 0.35160 0.35434 0.36754 0.40064 Eigenvalues --- 0.58301 0.67229 RFO step: Lambda=-1.26642091D-03 EMin= 2.91040438D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10450264 RMS(Int)= 0.02746958 Iteration 2 RMS(Cart)= 0.02645447 RMS(Int)= 0.00270421 Iteration 3 RMS(Cart)= 0.00060306 RMS(Int)= 0.00264021 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00264021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04796 0.00109 -0.00083 0.00305 0.00222 2.05019 R2 2.83741 -0.00011 -0.00189 -0.00138 -0.00125 2.83615 R3 2.52845 -0.00028 -0.00099 -0.00019 -0.00079 2.52765 R4 2.08597 0.00087 -0.00007 0.00226 0.00218 2.08815 R5 2.08990 0.00173 -0.00029 0.00397 0.00368 2.09358 R6 2.90930 -0.00056 0.00145 -0.00607 -0.00373 2.90557 R7 2.06659 -0.00166 0.00874 -0.00424 0.00450 2.07110 R8 2.81984 0.00185 -0.01571 0.00896 -0.00825 2.81159 R9 2.13328 -0.00781 0.00788 -0.01929 -0.01141 2.12187 R10 2.07885 0.00435 0.00165 0.01066 0.01231 2.09116 R11 2.91570 0.00008 -0.00225 -0.00344 -0.00780 2.90789 R12 2.08210 0.00108 -0.00097 0.00182 0.00085 2.08295 R13 2.09331 -0.00040 -0.00143 -0.00134 -0.00277 2.09054 R14 2.90086 -0.00043 0.00529 -0.00459 0.00109 2.90195 R15 2.09015 -0.00046 -0.00090 -0.00116 -0.00205 2.08810 R16 2.08702 0.00162 -0.00095 0.00379 0.00284 2.08986 A1 2.02861 -0.00030 -0.00629 -0.00521 -0.00904 2.01956 A2 2.13627 -0.00017 -0.00631 -0.00272 -0.00651 2.12977 A3 2.11825 0.00046 0.01323 0.00790 0.01541 2.13366 A4 1.93630 -0.00005 -0.00645 -0.00101 -0.00636 1.92995 A5 1.91462 -0.00045 -0.00838 -0.00315 -0.01054 1.90408 A6 1.91191 0.00077 0.02419 0.00677 0.02732 1.93923 A7 1.84900 0.00027 -0.00469 0.00229 -0.00301 1.84599 A8 1.93128 -0.00041 -0.00207 -0.00525 -0.00539 1.92589 A9 1.91996 -0.00017 -0.00383 0.00009 -0.00362 1.91634 A10 2.10350 0.00204 -0.02093 0.01086 -0.00551 2.09800 A11 2.16848 -0.00145 0.01992 -0.00538 0.00545 2.17393 A12 2.01038 -0.00059 0.00030 -0.00481 -0.00010 2.01028 A13 1.93195 -0.00308 0.04169 -0.02226 0.02317 1.95513 A14 1.91875 -0.00059 -0.00607 -0.00905 -0.01157 1.90719 A15 2.00211 0.00095 -0.00910 -0.00025 -0.02160 1.98051 A16 1.80307 0.00135 -0.02558 0.02293 -0.00406 1.79902 A17 1.87117 0.00178 0.00227 0.01414 0.02070 1.89188 A18 1.92588 -0.00034 -0.00397 -0.00281 -0.00436 1.92153 A19 1.92954 -0.00018 -0.00518 -0.00139 -0.00402 1.92552 A20 1.90951 0.00015 0.00247 0.00031 0.00336 1.91287 A21 1.92107 0.00009 0.00047 0.00137 -0.00336 1.91770 A22 1.85897 0.00002 -0.00112 0.00132 -0.00063 1.85835 A23 1.92381 0.00012 0.00207 0.00065 0.00434 1.92815 A24 1.92002 -0.00021 0.00128 -0.00230 0.00045 1.92047 A25 1.97456 -0.00051 0.00015 -0.00612 -0.01536 1.95921 A26 1.90684 0.00079 -0.00998 0.00595 -0.00017 1.90667 A27 1.90499 -0.00014 0.00151 0.00107 0.00441 1.90940 A28 1.92574 -0.00052 0.01062 -0.00742 0.00602 1.93177 A29 1.89567 0.00050 -0.00428 0.00611 0.00458 1.90026 A30 1.85187 -0.00009 0.00210 0.00091 0.00157 1.85344 D1 -0.45200 -0.00023 -0.09357 -0.03653 -0.13113 -0.58313 D2 1.58484 -0.00020 -0.10834 -0.03624 -0.14477 1.44007 D3 -2.58922 -0.00021 -0.10308 -0.03385 -0.13874 -2.72796 D4 2.67825 -0.00067 -0.05934 -0.03888 -0.09900 2.57925 D5 -1.56809 -0.00064 -0.07412 -0.03860 -0.11264 -1.68074 D6 0.54103 -0.00065 -0.06886 -0.03620 -0.10661 0.43442 D7 0.06513 -0.00061 -0.00727 -0.01775 -0.02624 0.03888 D8 -3.12212 -0.00036 -0.02969 0.00078 -0.03049 3.13058 D9 -3.06442 -0.00014 -0.04366 -0.01524 -0.06038 -3.12480 D10 0.03153 0.00011 -0.06608 0.00329 -0.06463 -0.03310 D11 -3.12711 0.00015 0.07830 0.01775 0.09673 -3.03038 D12 1.11413 0.00014 0.08122 0.01677 0.09785 1.21198 D13 -0.99760 0.00024 0.07777 0.01856 0.09727 -0.90032 D14 1.01587 -0.00004 0.07153 0.01793 0.08977 1.10564 D15 -1.02608 -0.00005 0.07445 0.01695 0.09089 -0.93519 D16 -3.13781 0.00005 0.07100 0.01874 0.09031 -3.04749 D17 -1.02122 -0.00003 0.08085 0.01820 0.09879 -0.92243 D18 -3.06317 -0.00004 0.08377 0.01722 0.09991 -2.96326 D19 1.10829 0.00006 0.08032 0.01901 0.09933 1.20762 D20 1.99148 0.00134 0.22857 0.04805 0.27529 2.26676 D21 -2.31075 0.00090 0.21770 0.05811 0.27660 -2.03415 D22 -0.12852 0.00068 0.20030 0.04676 0.24596 0.11744 D23 -1.19357 0.00164 0.20682 0.06607 0.27109 -0.92247 D24 0.78739 0.00120 0.19594 0.07612 0.27241 1.05980 D25 2.96962 0.00098 0.17855 0.06478 0.24177 -3.07179 D26 -0.36600 -0.00061 -0.18457 -0.05750 -0.24113 -0.60713 D27 -2.51863 -0.00016 -0.19102 -0.04804 -0.23813 -2.75675 D28 1.74671 -0.00041 -0.18885 -0.05301 -0.24236 1.50435 D29 -2.51888 0.00138 -0.23387 -0.03928 -0.27193 -2.79081 D30 1.61168 0.00183 -0.24031 -0.02981 -0.26893 1.34275 D31 -0.40617 0.00158 -0.23815 -0.03478 -0.27316 -0.67933 D32 1.81249 -0.00096 -0.20314 -0.07216 -0.27591 1.53658 D33 -0.34014 -0.00051 -0.20959 -0.06270 -0.27291 -0.61305 D34 -2.35799 -0.00076 -0.20742 -0.06767 -0.27714 -2.63513 D35 0.92497 -0.00007 0.05721 0.02841 0.08326 1.00823 D36 3.06713 0.00020 0.05226 0.02623 0.07656 -3.13950 D37 -1.19300 0.00008 0.05822 0.02674 0.08451 -1.10850 D38 3.05787 -0.00016 0.05239 0.02800 0.07885 3.13671 D39 -1.08316 0.00011 0.04744 0.02583 0.07214 -1.01102 D40 0.93989 0.00000 0.05340 0.02633 0.08009 1.01998 D41 -1.18045 -0.00019 0.05303 0.02862 0.08096 -1.09949 D42 0.96171 0.00008 0.04808 0.02645 0.07425 1.03596 D43 2.98476 -0.00004 0.05403 0.02695 0.08220 3.06696 Item Value Threshold Converged? Maximum Force 0.007814 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.486475 0.001800 NO RMS Displacement 0.126304 0.001200 NO Predicted change in Energy=-1.129855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283198 0.964412 0.145401 2 1 0 -0.614996 1.572299 0.117935 3 6 0 1.543290 1.681685 0.532921 4 1 0 1.524129 2.724770 0.168724 5 1 0 1.596755 1.749395 1.637433 6 6 0 0.261835 -0.345346 -0.125130 7 1 0 -0.674657 -0.832228 -0.420250 8 6 0 1.459274 -1.228360 -0.117265 9 1 0 1.293771 -2.156729 0.492263 10 1 0 1.627468 -1.624806 -1.136623 11 6 0 2.784409 0.950465 -0.004702 12 1 0 3.703279 1.421519 0.380960 13 1 0 2.822269 1.044390 -1.106324 14 6 0 2.731638 -0.531181 0.395480 15 1 0 3.619443 -1.069439 0.017254 16 1 0 2.772361 -0.605652 1.498122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084912 0.000000 3 C 1.500828 2.200540 0.000000 4 H 2.153907 2.430355 1.105003 0.000000 5 H 2.137239 2.689253 1.107876 1.764578 0.000000 6 C 1.337576 2.122564 2.486767 3.332469 3.045748 7 H 2.113140 2.464743 3.485338 4.223007 4.007262 8 C 2.502078 3.493080 2.982979 3.963992 3.459030 9 H 3.298953 4.205849 3.846730 4.897629 4.081791 10 H 3.186643 4.101712 3.705043 4.542402 4.368244 11 C 2.505749 3.457986 1.537562 2.183240 2.178398 12 H 3.458525 4.328905 2.180902 2.547980 2.474605 13 H 2.831977 3.686772 2.174640 2.476811 3.086603 14 C 2.879965 3.962527 2.515520 3.480045 2.833978 15 H 3.909412 4.991933 3.484969 4.336969 3.829108 16 H 3.238964 4.257062 2.770224 3.796985 2.635850 6 7 8 9 10 6 C 0.000000 7 H 1.095977 0.000000 8 C 1.487829 2.191433 0.000000 9 H 2.174206 2.541985 1.122846 0.000000 10 H 2.127226 2.537942 1.106594 1.745727 0.000000 11 C 2.838487 3.913542 2.552633 3.481901 3.041674 12 H 3.901472 4.988751 3.507941 4.315319 3.986496 13 H 3.074074 4.027516 2.828672 3.890880 2.924564 14 C 2.530908 3.515521 1.538791 2.172380 2.182326 15 H 3.437749 4.322843 2.170180 2.610859 2.368085 16 H 3.000908 3.951382 2.172887 2.367239 3.048169 11 12 13 14 15 11 C 0.000000 12 H 1.102248 0.000000 13 H 1.106267 1.769299 0.000000 14 C 1.535646 2.181132 2.178544 0.000000 15 H 2.185813 2.518766 2.523130 1.104977 0.000000 16 H 2.163360 2.494812 3.083548 1.105904 1.767941 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 -0.722827 -1.282331 0.013386 2 1 0 -1.326620 -2.183088 -0.019893 3 6 0 -1.479183 0.002598 0.184755 4 1 0 -2.461213 -0.054686 -0.318602 5 1 0 -1.700291 0.152384 1.259960 6 6 0 0.611725 -1.319525 -0.068439 7 1 0 1.129103 -2.275376 -0.209278 8 6 0 1.492584 -0.120760 -0.042281 9 1 0 2.325554 -0.226579 0.703204 10 1 0 2.028702 -0.040307 -1.006985 11 6 0 -0.672090 1.196094 -0.352147 12 1 0 -1.186565 2.142433 -0.118249 13 1 0 -0.610848 1.136567 -1.455112 14 6 0 0.738697 1.187504 0.254329 15 1 0 1.330192 2.041892 -0.121344 16 1 0 0.658551 1.325284 1.348686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7294190 4.5355862 2.5491658 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 146.4796084752 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 -0.007122 0.001570 -0.049579 Ang= -5.74 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) = -0.519929723802E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9998 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 0.002312715 -0.001204558 0.002049481 2 1 -0.000737194 0.000734005 -0.000231948 3 6 0.000039952 0.000520345 -0.001321019 4 1 0.000275931 0.000628251 -0.000837775 5 1 -0.000285371 0.000117993 0.001276875 6 6 -0.009781886 0.001165494 -0.002230801 7 1 0.002415297 -0.000356079 0.001748636 8 6 0.006461215 -0.008611098 0.003576597 9 1 -0.002505186 0.006761695 -0.001626904 10 1 0.000552849 0.001406083 -0.003175004 11 6 -0.001418689 -0.001367021 -0.000108621 12 1 0.000871978 0.000151390 0.000374727 13 1 0.000056670 -0.000236962 -0.000188791 14 6 0.001075522 -0.000293243 -0.000137023 15 1 0.000718859 0.001055726 -0.000045570 16 1 -0.000052663 -0.000472021 0.000877139 ------------------------------------------------------------------- Cartesian Forces: Max 0.009781886 RMS 0.002632288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006104464 RMS 0.001206340 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.45D-03 DEPred=-1.13D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 4.0461D+00 3.4000D+00 Trust test= 1.28D+00 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00260 0.01230 0.01577 0.02456 Eigenvalues --- 0.02987 0.03429 0.04163 0.04288 0.04813 Eigenvalues --- 0.05258 0.05854 0.06104 0.07610 0.07872 Eigenvalues --- 0.08441 0.09236 0.09746 0.11443 0.11702 Eigenvalues --- 0.12453 0.15860 0.16015 0.18217 0.18618 Eigenvalues --- 0.21918 0.27246 0.28500 0.29963 0.31970 Eigenvalues --- 0.32462 0.32695 0.32871 0.33005 0.33040 Eigenvalues --- 0.33073 0.33643 0.35433 0.35638 0.37649 Eigenvalues --- 0.58277 0.68550 RFO step: Lambda=-8.38920466D-04 EMin= 6.09399424D-04 Quartic linear search produced a step of 0.51523. Iteration 1 RMS(Cart)= 0.07461984 RMS(Int)= 0.00333709 Iteration 2 RMS(Cart)= 0.00359479 RMS(Int)= 0.00170010 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00170010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00170010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05019 0.00103 0.00115 0.00295 0.00410 2.05429 R2 2.83615 0.00049 -0.00064 -0.00106 -0.00064 2.83551 R3 2.52765 0.00032 -0.00041 -0.00044 -0.00054 2.52711 R4 2.08815 0.00086 0.00112 0.00288 0.00400 2.09216 R5 2.09358 0.00127 0.00190 0.00410 0.00599 2.09958 R6 2.90557 0.00068 -0.00192 0.00021 -0.00131 2.90426 R7 2.07110 -0.00238 0.00232 -0.00856 -0.00624 2.06485 R8 2.81159 0.00478 -0.00425 0.01338 0.00846 2.82005 R9 2.12187 -0.00610 -0.00588 -0.02126 -0.02714 2.09473 R10 2.09116 0.00250 0.00634 0.00799 0.01433 2.10549 R11 2.90789 0.00066 -0.00402 0.00015 -0.00507 2.90282 R12 2.08295 0.00092 0.00044 0.00321 0.00364 2.08659 R13 2.09054 0.00017 -0.00143 0.00062 -0.00081 2.08973 R14 2.90195 -0.00073 0.00056 0.00108 0.00178 2.90373 R15 2.08810 0.00008 -0.00106 0.00058 -0.00048 2.08762 R16 2.08986 0.00090 0.00146 0.00229 0.00375 2.09361 A1 2.01956 -0.00047 -0.00466 -0.00558 -0.00837 2.01119 A2 2.12977 -0.00018 -0.00335 -0.00245 -0.00389 2.12587 A3 2.13366 0.00066 0.00794 0.00823 0.01214 2.14580 A4 1.92995 -0.00017 -0.00327 -0.00142 -0.00363 1.92632 A5 1.90408 -0.00029 -0.00543 -0.00651 -0.01100 1.89308 A6 1.93923 0.00063 0.01408 0.00933 0.02004 1.95927 A7 1.84599 0.00025 -0.00155 0.00173 -0.00035 1.84564 A8 1.92589 -0.00020 -0.00278 -0.00436 -0.00581 1.92008 A9 1.91634 -0.00024 -0.00187 0.00074 -0.00053 1.91581 A10 2.09800 0.00251 -0.00284 0.01360 0.01355 2.11155 A11 2.17393 -0.00237 0.00281 -0.00880 -0.01173 2.16220 A12 2.01028 -0.00014 -0.00005 -0.00380 -0.00111 2.00917 A13 1.95513 -0.00299 0.01194 -0.03345 -0.01905 1.93607 A14 1.90719 -0.00070 -0.00596 -0.00766 -0.01162 1.89556 A15 1.98051 0.00153 -0.01113 0.00927 -0.00942 1.97109 A16 1.79902 0.00167 -0.00209 0.02891 0.02581 1.82483 A17 1.89188 0.00096 0.01067 0.01250 0.02596 1.91784 A18 1.92153 -0.00047 -0.00224 -0.00790 -0.00900 1.91253 A19 1.92552 -0.00021 -0.00207 -0.00326 -0.00352 1.92199 A20 1.91287 -0.00002 0.00173 -0.00167 0.00036 1.91323 A21 1.91770 0.00084 -0.00173 0.01608 0.01082 1.92852 A22 1.85835 0.00017 -0.00032 -0.00274 -0.00364 1.85471 A23 1.92815 -0.00049 0.00223 -0.00296 0.00036 1.92851 A24 1.92047 -0.00032 0.00023 -0.00620 -0.00498 1.91550 A25 1.95921 -0.00121 -0.00791 0.00085 -0.01295 1.94626 A26 1.90667 0.00123 -0.00009 0.00504 0.00745 1.91412 A27 1.90940 0.00004 0.00227 -0.00205 0.00126 1.91066 A28 1.93177 -0.00040 0.00310 -0.01134 -0.00651 1.92525 A29 1.90026 0.00060 0.00236 0.00911 0.01326 1.91352 A30 1.85344 -0.00020 0.00081 -0.00170 -0.00181 1.85163 D1 -0.58313 -0.00016 -0.06756 -0.02170 -0.08991 -0.67304 D2 1.44007 -0.00013 -0.07459 -0.02422 -0.09871 1.34136 D3 -2.72796 -0.00023 -0.07148 -0.02164 -0.09394 -2.82190 D4 2.57925 -0.00088 -0.05101 -0.03243 -0.08391 2.49534 D5 -1.68074 -0.00085 -0.05804 -0.03495 -0.09271 -1.77344 D6 0.43442 -0.00095 -0.05493 -0.03236 -0.08794 0.34648 D7 0.03888 -0.00046 -0.01352 -0.02773 -0.04193 -0.00304 D8 3.13058 -0.00048 -0.01571 -0.00232 -0.01859 3.11200 D9 -3.12480 0.00030 -0.03111 -0.01636 -0.04835 3.11004 D10 -0.03310 0.00029 -0.03330 0.00905 -0.02501 -0.05811 D11 -3.03038 0.00009 0.04984 0.03333 0.08350 -2.94688 D12 1.21198 0.00002 0.05041 0.03958 0.08977 1.30175 D13 -0.90032 -0.00011 0.05012 0.03815 0.08882 -0.81151 D14 1.10564 0.00002 0.04625 0.03172 0.07830 1.18394 D15 -0.93519 -0.00006 0.04683 0.03798 0.08457 -0.85062 D16 -3.04749 -0.00019 0.04653 0.03654 0.08362 -2.96387 D17 -0.92243 -0.00002 0.05090 0.03172 0.08241 -0.84002 D18 -2.96326 -0.00010 0.05147 0.03798 0.08868 -2.87458 D19 1.20762 -0.00023 0.05118 0.03654 0.08773 1.29535 D20 2.26676 0.00073 0.14184 0.00291 0.14373 2.41049 D21 -2.03415 0.00067 0.14251 0.01480 0.15763 -1.87652 D22 0.11744 0.00062 0.12673 0.00533 0.13122 0.24866 D23 -0.92247 0.00079 0.13968 0.02763 0.16623 -0.75624 D24 1.05980 0.00073 0.14035 0.03952 0.18013 1.23993 D25 -3.07179 0.00068 0.12457 0.03005 0.15372 -2.91807 D26 -0.60713 -0.00055 -0.12424 0.00753 -0.11620 -0.72333 D27 -2.75675 -0.00010 -0.12269 0.01784 -0.10436 -2.86112 D28 1.50435 -0.00056 -0.12487 0.01820 -0.10710 1.39724 D29 -2.79081 0.00152 -0.14010 0.03493 -0.10436 -2.89516 D30 1.34275 0.00197 -0.13856 0.04524 -0.09252 1.25024 D31 -0.67933 0.00151 -0.14074 0.04560 -0.09526 -0.77459 D32 1.53658 -0.00072 -0.14216 -0.00178 -0.14431 1.39227 D33 -0.61305 -0.00026 -0.14061 0.00853 -0.13247 -0.74552 D34 -2.63513 -0.00073 -0.14279 0.00889 -0.13521 -2.77034 D35 1.00823 -0.00006 0.04290 -0.03002 0.01103 1.01926 D36 -3.13950 0.00039 0.03944 -0.03111 0.00695 -3.13255 D37 -1.10850 0.00026 0.04354 -0.03424 0.00885 -1.09965 D38 3.13671 -0.00010 0.04062 -0.02535 0.01409 -3.13238 D39 -1.01102 0.00035 0.03717 -0.02645 0.01001 -1.00100 D40 1.01998 0.00023 0.04126 -0.02957 0.01191 1.03189 D41 -1.09949 -0.00037 0.04171 -0.03427 0.00684 -1.09265 D42 1.03596 0.00008 0.03826 -0.03536 0.00276 1.03873 D43 3.06696 -0.00005 0.04235 -0.03849 0.00466 3.07162 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.275901 0.001800 NO RMS Displacement 0.074476 0.001200 NO Predicted change in Energy=-8.084946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280629 0.949926 0.175085 2 1 0 -0.625823 1.549617 0.196533 3 6 0 1.546460 1.692575 0.487500 4 1 0 1.521283 2.703601 0.037041 5 1 0 1.598462 1.852969 1.585679 6 6 0 0.251704 -0.362161 -0.081706 7 1 0 -0.692429 -0.876469 -0.276731 8 6 0 1.469023 -1.221931 -0.158570 9 1 0 1.299651 -2.194143 0.346262 10 1 0 1.649535 -1.488062 -1.225333 11 6 0 2.797349 0.936306 0.012849 12 1 0 3.705808 1.405015 0.430244 13 1 0 2.884736 1.016314 -1.086622 14 6 0 2.719003 -0.542950 0.421219 15 1 0 3.623696 -1.081504 0.086699 16 1 0 2.704377 -0.623911 1.526051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087081 0.000000 3 C 1.500487 2.196341 0.000000 4 H 2.152593 2.442781 1.107122 0.000000 5 H 2.131184 2.639922 1.111048 1.768562 0.000000 6 C 1.337291 2.121878 2.494459 3.320365 3.082325 7 H 2.118182 2.472713 3.492372 4.220886 4.020769 8 C 2.498113 3.492271 2.986261 3.930750 3.537538 9 H 3.309512 4.212553 3.897107 4.912498 4.243178 10 H 3.127116 4.052956 3.613983 4.379506 4.366564 11 C 2.521980 3.482527 1.536866 2.179968 2.179769 12 H 3.464688 4.340341 2.179163 2.571592 2.444709 13 H 2.894423 3.775570 2.173976 2.443064 3.081507 14 C 2.869656 3.951858 2.525237 3.481697 2.889984 15 H 3.912878 4.999327 3.488705 4.330084 3.867770 16 H 3.190082 4.193098 2.790245 3.832649 2.713216 6 7 8 9 10 6 C 0.000000 7 H 1.092674 0.000000 8 C 1.492307 2.192073 0.000000 9 H 2.153487 2.468353 1.108485 0.000000 10 H 2.128254 2.599748 1.114178 1.758090 0.000000 11 C 2.859242 3.943167 2.540044 3.486255 2.954341 12 H 3.913545 5.004945 3.500108 4.330195 3.916515 13 H 3.137341 4.127308 2.806291 3.856512 2.795865 14 C 2.524516 3.498034 1.536106 2.178674 2.179021 15 H 3.451976 4.336249 2.173129 2.589696 2.405000 16 H 2.944316 3.853842 2.172941 2.414701 3.070759 11 12 13 14 15 11 C 0.000000 12 H 1.104176 0.000000 13 H 1.105837 1.768087 0.000000 14 C 1.536588 2.183674 2.175398 0.000000 15 H 2.181710 2.511482 2.514673 1.104723 0.000000 16 H 2.175477 2.514001 3.090134 1.107891 1.768127 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 -0.666903 -1.309427 0.025900 2 1 0 -1.234450 -2.236571 0.032184 3 6 0 -1.486076 -0.057224 0.137274 4 1 0 -2.422380 -0.156159 -0.445191 5 1 0 -1.800895 0.064355 1.195827 6 6 0 0.668506 -1.301028 -0.044540 7 1 0 1.234961 -2.234015 -0.095551 8 6 0 1.491298 -0.056983 -0.092936 9 1 0 2.387749 -0.149796 0.552432 10 1 0 1.898920 0.059810 -1.123274 11 6 0 -0.710830 1.188227 -0.320769 12 1 0 -1.262298 2.103060 -0.041184 13 1 0 -0.638160 1.195387 -1.424192 14 6 0 0.698030 1.200718 0.292468 15 1 0 1.249164 2.101735 -0.031310 16 1 0 0.623232 1.266491 1.395872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7180799 4.5415714 2.5438397 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 146.4486992310 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.005255 -0.000267 -0.018946 Ang= -2.25 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) = -0.599817961017E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9997 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 0.000981162 -0.000578392 0.000976817 2 1 -0.000320897 0.000243421 0.000202326 3 6 0.000045243 0.000862322 0.000021510 4 1 0.000146041 -0.000074818 -0.000428522 5 1 0.000017933 0.000019095 -0.000019025 6 6 -0.006246852 0.001445209 -0.000438685 7 1 0.001485308 0.000251488 -0.000026997 8 6 0.003881912 -0.003266738 -0.002972074 9 1 -0.000614235 0.000880801 0.001225160 10 1 -0.000219145 0.001056405 0.000500926 11 6 -0.001014551 -0.001369439 0.000564724 12 1 0.000186296 -0.000329313 0.000254115 13 1 -0.000096516 -0.000162438 -0.000483332 14 6 0.001393272 0.000187959 0.000997274 15 1 0.000536665 0.000376880 -0.000024982 16 1 -0.000161636 0.000457556 -0.000349237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006246852 RMS 0.001392611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004044697 RMS 0.000608232 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -7.99D-04 DEPred=-8.08D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-01 DXNew= 5.0454D+00 1.8826D+00 Trust test= 9.88D-01 RLast= 6.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00313 0.01265 0.01563 0.02400 Eigenvalues --- 0.03000 0.03431 0.04138 0.04270 0.04805 Eigenvalues --- 0.05159 0.05616 0.05794 0.07659 0.07967 Eigenvalues --- 0.08377 0.09341 0.09483 0.11339 0.11711 Eigenvalues --- 0.12346 0.15577 0.16013 0.17863 0.18616 Eigenvalues --- 0.21367 0.27382 0.28431 0.30013 0.30624 Eigenvalues --- 0.32454 0.32705 0.32877 0.33001 0.33045 Eigenvalues --- 0.33073 0.33903 0.35406 0.35491 0.37621 Eigenvalues --- 0.58264 0.67920 RFO step: Lambda=-2.15412524D-04 EMin= 8.28268953D-04 Quartic linear search produced a step of 0.23689. Iteration 1 RMS(Cart)= 0.03312391 RMS(Int)= 0.00064695 Iteration 2 RMS(Cart)= 0.00071084 RMS(Int)= 0.00031386 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00041 0.00097 0.00054 0.00151 2.05580 R2 2.83551 0.00030 -0.00015 0.00202 0.00203 2.83754 R3 2.52711 0.00008 -0.00013 0.00002 0.00000 2.52711 R4 2.09216 0.00010 0.00095 -0.00072 0.00023 2.09239 R5 2.09958 -0.00002 0.00142 -0.00151 -0.00009 2.09948 R6 2.90426 0.00031 -0.00031 0.00190 0.00160 2.90586 R7 2.06485 -0.00140 -0.00148 -0.00382 -0.00530 2.05955 R8 2.82005 0.00404 0.00200 0.00784 0.00981 2.82986 R9 2.09473 -0.00012 -0.00643 0.00336 -0.00307 2.09166 R10 2.10549 -0.00077 0.00340 -0.00571 -0.00231 2.10318 R11 2.90282 0.00082 -0.00120 0.00146 0.00009 2.90291 R12 2.08659 0.00011 0.00086 -0.00073 0.00013 2.08672 R13 2.08973 0.00046 -0.00019 0.00150 0.00131 2.09104 R14 2.90373 -0.00134 0.00042 -0.00521 -0.00484 2.89889 R15 2.08762 0.00026 -0.00011 0.00025 0.00014 2.08776 R16 2.09361 -0.00038 0.00089 -0.00191 -0.00102 2.09259 A1 2.01119 -0.00019 -0.00198 -0.00131 -0.00294 2.00825 A2 2.12587 -0.00003 -0.00092 -0.00077 -0.00133 2.12454 A3 2.14580 0.00023 0.00288 0.00240 0.00449 2.15029 A4 1.92632 -0.00017 -0.00086 -0.00038 -0.00096 1.92536 A5 1.89308 0.00008 -0.00261 0.00227 -0.00011 1.89297 A6 1.95927 0.00029 0.00475 -0.00264 0.00129 1.96057 A7 1.84564 0.00017 -0.00008 0.00150 0.00130 1.84694 A8 1.92008 -0.00004 -0.00138 0.00004 -0.00107 1.91900 A9 1.91581 -0.00033 -0.00013 -0.00052 -0.00044 1.91537 A10 2.11155 0.00117 0.00321 0.00454 0.00821 2.11976 A11 2.16220 -0.00126 -0.00278 -0.00392 -0.00767 2.15452 A12 2.00917 0.00009 -0.00026 -0.00066 -0.00047 2.00869 A13 1.93607 -0.00069 -0.00451 -0.00393 -0.00802 1.92806 A14 1.89556 -0.00027 -0.00275 0.00013 -0.00228 1.89329 A15 1.97109 0.00048 -0.00223 -0.00610 -0.00966 1.96142 A16 1.82483 0.00079 0.00611 0.01023 0.01613 1.84095 A17 1.91784 -0.00023 0.00615 -0.00471 0.00177 1.91961 A18 1.91253 -0.00006 -0.00213 0.00587 0.00393 1.91646 A19 1.92199 -0.00020 -0.00083 0.00298 0.00253 1.92452 A20 1.91323 -0.00015 0.00009 0.00055 0.00072 1.91396 A21 1.92852 0.00096 0.00256 -0.00303 -0.00125 1.92727 A22 1.85471 0.00027 -0.00086 0.00191 0.00092 1.85562 A23 1.92851 -0.00066 0.00009 -0.00190 -0.00155 1.92696 A24 1.91550 -0.00025 -0.00118 -0.00030 -0.00128 1.91422 A25 1.94626 -0.00074 -0.00307 -0.01255 -0.01670 1.92956 A26 1.91412 0.00056 0.00176 0.00757 0.00978 1.92390 A27 1.91066 0.00036 0.00030 0.00249 0.00290 1.91355 A28 1.92525 -0.00007 -0.00154 0.00384 0.00269 1.92794 A29 1.91352 -0.00006 0.00314 -0.00405 -0.00063 1.91290 A30 1.85163 -0.00002 -0.00043 0.00353 0.00291 1.85454 D1 -0.67304 -0.00023 -0.02130 -0.01829 -0.03968 -0.71272 D2 1.34136 -0.00008 -0.02338 -0.01540 -0.03871 1.30265 D3 -2.82190 -0.00026 -0.02225 -0.01619 -0.03851 -2.86041 D4 2.49534 -0.00057 -0.01988 -0.03160 -0.05155 2.44379 D5 -1.77344 -0.00042 -0.02196 -0.02871 -0.05058 -1.82403 D6 0.34648 -0.00060 -0.02083 -0.02950 -0.05038 0.29610 D7 -0.00304 -0.00005 -0.00993 0.01062 0.00062 -0.00242 D8 3.11200 -0.00016 -0.00440 0.00853 0.00411 3.11610 D9 3.11004 0.00031 -0.01145 0.02479 0.01324 3.12328 D10 -0.05811 0.00020 -0.00592 0.02269 0.01673 -0.04138 D11 -2.94688 0.00005 0.01978 0.00175 0.02160 -2.92528 D12 1.30175 -0.00008 0.02127 -0.00263 0.01858 1.32033 D13 -0.81151 -0.00028 0.02104 -0.00067 0.02050 -0.79100 D14 1.18394 0.00010 0.01855 0.00406 0.02271 1.20665 D15 -0.85062 -0.00003 0.02003 -0.00031 0.01969 -0.83093 D16 -2.96387 -0.00023 0.01981 0.00165 0.02161 -2.94226 D17 -0.84002 0.00011 0.01952 0.00252 0.02201 -0.81801 D18 -2.87458 -0.00002 0.02101 -0.00185 0.01899 -2.85559 D19 1.29535 -0.00022 0.02078 0.00011 0.02091 1.31626 D20 2.41049 -0.00024 0.03405 -0.00104 0.03291 2.44340 D21 -1.87652 0.00017 0.03734 0.00918 0.04659 -1.82993 D22 0.24866 0.00022 0.03108 0.01271 0.04368 0.29234 D23 -0.75624 -0.00034 0.03938 -0.00294 0.03632 -0.71992 D24 1.23993 0.00008 0.04267 0.00728 0.05001 1.28993 D25 -2.91807 0.00013 0.03642 0.01081 0.04709 -2.87098 D26 -0.72333 -0.00015 -0.02753 -0.03784 -0.06526 -0.78859 D27 -2.86112 0.00005 -0.02472 -0.03951 -0.06411 -2.92522 D28 1.39724 -0.00046 -0.02537 -0.04948 -0.07494 1.32230 D29 -2.89516 0.00057 -0.02472 -0.02468 -0.04921 -2.94437 D30 1.25024 0.00077 -0.02192 -0.02635 -0.04806 1.20218 D31 -0.77459 0.00026 -0.02257 -0.03632 -0.05889 -0.83348 D32 1.39227 -0.00021 -0.03419 -0.03760 -0.07185 1.32041 D33 -0.74552 -0.00001 -0.03138 -0.03927 -0.07071 -0.81622 D34 -2.77034 -0.00052 -0.03203 -0.04924 -0.08154 -2.85188 D35 1.01926 0.00014 0.00261 0.03330 0.03553 1.05479 D36 -3.13255 0.00030 0.00165 0.03704 0.03842 -3.09413 D37 -1.09965 0.00020 0.00210 0.04118 0.04316 -1.05649 D38 -3.13238 0.00008 0.00334 0.03373 0.03683 -3.09556 D39 -1.00100 0.00024 0.00237 0.03747 0.03972 -0.96129 D40 1.03189 0.00015 0.00282 0.04161 0.04445 1.07635 D41 -1.09265 -0.00013 0.00162 0.03476 0.03626 -1.05639 D42 1.03873 0.00003 0.00065 0.03849 0.03916 1.07788 D43 3.07162 -0.00006 0.00110 0.04263 0.04389 3.11551 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.117245 0.001800 NO RMS Displacement 0.033211 0.001200 NO Predicted change in Energy=-1.408044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280631 0.941688 0.200307 2 1 0 -0.628397 1.537098 0.251682 3 6 0 1.550429 1.694293 0.475772 4 1 0 1.519036 2.690639 -0.006205 5 1 0 1.614685 1.887990 1.567866 6 6 0 0.249535 -0.367192 -0.072110 7 1 0 -0.690596 -0.888615 -0.251232 8 6 0 1.477891 -1.216460 -0.183363 9 1 0 1.308699 -2.205038 0.284855 10 1 0 1.665491 -1.426019 -1.260191 11 6 0 2.798088 0.925355 0.010319 12 1 0 3.710597 1.392825 0.420386 13 1 0 2.884677 0.987989 -1.091039 14 6 0 2.711518 -0.545055 0.438843 15 1 0 3.629142 -1.086943 0.147472 16 1 0 2.652038 -0.607362 1.542837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087881 0.000000 3 C 1.501560 2.195953 0.000000 4 H 2.152934 2.451251 1.107246 0.000000 5 H 2.131996 2.624287 1.110999 1.769490 0.000000 6 C 1.337290 2.121774 2.498444 3.311542 3.104675 7 H 2.120655 2.478079 3.496018 4.213499 4.041408 8 C 2.497647 3.493966 2.985332 3.911330 3.566949 9 H 3.311489 4.213909 3.911479 4.908831 4.300305 10 H 3.107559 4.040760 3.572555 4.305903 4.356964 11 C 2.524669 3.489023 1.537714 2.180017 2.180152 12 H 3.466501 4.344668 2.181805 2.582487 2.440234 13 H 2.907022 3.800804 2.175771 2.437387 3.081016 14 C 2.859461 3.940232 2.522731 3.477039 2.897834 15 H 3.915438 5.002308 3.487707 4.329699 3.863390 16 H 3.134567 4.126384 2.765825 3.815762 2.702501 6 7 8 9 10 6 C 0.000000 7 H 1.089868 0.000000 8 C 1.497496 2.194180 0.000000 9 H 2.151031 2.453067 1.106860 0.000000 10 H 2.130160 2.618768 1.112954 1.766731 0.000000 11 C 2.858775 3.940788 2.523451 3.477501 2.902745 12 H 3.913970 5.002653 3.486812 4.328060 3.866869 13 H 3.133482 4.124257 2.768126 3.817357 2.709697 14 C 2.520728 3.488354 1.536151 2.178797 2.181051 15 H 3.462369 4.342629 2.180391 2.579431 2.439756 16 H 2.904781 3.804075 2.174715 2.437139 3.082278 11 12 13 14 15 11 C 0.000000 12 H 1.104245 0.000000 13 H 1.106530 1.769306 0.000000 14 C 1.534026 2.180339 2.172729 0.000000 15 H 2.181468 2.496070 2.528533 1.104795 0.000000 16 H 2.172364 2.526102 3.088134 1.107349 1.769682 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 -0.662713 -1.308984 0.040926 2 1 0 -1.229142 -2.237295 0.070600 3 6 0 -1.488441 -0.057221 0.118038 4 1 0 -2.403350 -0.161739 -0.496788 5 1 0 -1.839512 0.068693 1.164562 6 6 0 0.672071 -1.301907 -0.040598 7 1 0 1.244448 -2.228611 -0.078243 8 6 0 1.487715 -0.048279 -0.115675 9 1 0 2.403510 -0.144965 0.498419 10 1 0 1.844004 0.078569 -1.162401 11 6 0 -0.701832 1.189516 -0.319521 12 1 0 -1.253225 2.105787 -0.044262 13 1 0 -0.607894 1.202525 -1.421980 14 6 0 0.693510 1.193113 0.317850 15 1 0 1.241311 2.112324 0.043007 16 1 0 0.597979 1.207288 1.420979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7186513 4.5500565 2.5532767 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 146.5170649293 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001865 0.001231 -0.000524 Ang= -0.26 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) = -0.613219627110E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9997 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 0.000631565 0.000108460 -0.000139426 2 1 -0.000100398 0.000066373 0.000352216 3 6 -0.000045993 0.000104466 0.000186676 4 1 -0.000004520 -0.000163732 -0.000340549 5 1 0.000030498 0.000078740 -0.000107107 6 6 -0.002643295 0.000912845 -0.000168739 7 1 0.000533496 0.000106645 -0.000032625 8 6 0.001327899 -0.001628371 -0.001519690 9 1 -0.000158839 -0.000086892 0.000712322 10 1 0.000018715 0.000279853 0.000693881 11 6 -0.000255674 0.000528119 0.000372118 12 1 -0.000008756 0.000139734 0.000173976 13 1 -0.000004267 0.000162297 -0.000194655 14 6 0.000787062 -0.000550930 0.000234891 15 1 -0.000102709 0.000100667 -0.000141654 16 1 -0.000004783 -0.000158274 -0.000081635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643295 RMS 0.000619071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069715 RMS 0.000292038 Search for a local minimum. Step number 14 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 13 14 DE= -1.34D-04 DEPred=-1.41D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D+00 8.6084D-01 Trust test= 9.52D-01 RLast= 2.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00328 0.01064 0.01523 0.02377 Eigenvalues --- 0.03043 0.03439 0.04121 0.04323 0.04795 Eigenvalues --- 0.04863 0.05405 0.05794 0.07586 0.07951 Eigenvalues --- 0.08321 0.09269 0.09433 0.11355 0.11673 Eigenvalues --- 0.12276 0.15298 0.16020 0.17719 0.18442 Eigenvalues --- 0.21012 0.27216 0.28745 0.30050 0.30608 Eigenvalues --- 0.32464 0.32735 0.32872 0.33001 0.33047 Eigenvalues --- 0.33126 0.33710 0.34922 0.35440 0.37587 Eigenvalues --- 0.57768 0.64425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.84486450D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97316 0.02684 Iteration 1 RMS(Cart)= 0.01582406 RMS(Int)= 0.00016010 Iteration 2 RMS(Cart)= 0.00018135 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00014 -0.00004 0.00113 0.00109 2.05688 R2 2.83754 -0.00007 -0.00005 -0.00134 -0.00136 2.83618 R3 2.52711 0.00025 0.00000 -0.00020 -0.00018 2.52693 R4 2.09239 0.00000 -0.00001 0.00035 0.00034 2.09273 R5 2.09948 -0.00009 0.00000 0.00025 0.00025 2.09973 R6 2.90586 -0.00014 -0.00004 -0.00210 -0.00214 2.90371 R7 2.05955 -0.00051 0.00014 -0.00476 -0.00462 2.05493 R8 2.82986 0.00207 -0.00026 0.00885 0.00859 2.83845 R9 2.09166 0.00040 0.00008 -0.00272 -0.00264 2.08902 R10 2.10318 -0.00072 0.00006 -0.00208 -0.00201 2.10116 R11 2.90291 0.00054 0.00000 0.00356 0.00353 2.90643 R12 2.08672 0.00012 0.00000 0.00107 0.00107 2.08779 R13 2.09104 0.00020 -0.00004 0.00125 0.00121 2.09225 R14 2.89889 0.00074 0.00013 0.00098 0.00109 2.89998 R15 2.08776 -0.00010 0.00000 0.00005 0.00005 2.08781 R16 2.09259 -0.00007 0.00003 -0.00039 -0.00037 2.09222 A1 2.00825 -0.00022 0.00008 -0.00265 -0.00255 2.00570 A2 2.12454 -0.00006 0.00004 -0.00118 -0.00113 2.12341 A3 2.15029 0.00027 -0.00012 0.00386 0.00371 2.15400 A4 1.92536 -0.00012 0.00003 -0.00257 -0.00252 1.92284 A5 1.89297 -0.00003 0.00000 0.00146 0.00146 1.89443 A6 1.96057 0.00024 -0.00003 0.00225 0.00217 1.96274 A7 1.84694 0.00012 -0.00003 0.00224 0.00220 1.84913 A8 1.91900 -0.00012 0.00003 -0.00399 -0.00394 1.91506 A9 1.91537 -0.00010 0.00001 0.00071 0.00072 1.91609 A10 2.11976 0.00038 -0.00022 0.00503 0.00482 2.12458 A11 2.15452 -0.00039 0.00021 -0.00161 -0.00148 2.15304 A12 2.00869 0.00001 0.00001 -0.00321 -0.00318 2.00551 A13 1.92806 0.00006 0.00022 -0.01477 -0.01451 1.91355 A14 1.89329 0.00001 0.00006 -0.00058 -0.00048 1.89280 A15 1.96142 -0.00012 0.00026 0.00597 0.00611 1.96753 A16 1.84095 0.00023 -0.00043 0.01291 0.01246 1.85341 A17 1.91961 -0.00012 -0.00005 -0.00146 -0.00146 1.91815 A18 1.91646 -0.00004 -0.00011 -0.00163 -0.00172 1.91474 A19 1.92452 -0.00016 -0.00007 -0.00373 -0.00376 1.92075 A20 1.91396 -0.00016 -0.00002 -0.00216 -0.00217 1.91178 A21 1.92727 0.00024 0.00003 0.01022 0.01017 1.93744 A22 1.85562 0.00006 -0.00002 -0.00044 -0.00048 1.85514 A23 1.92696 0.00002 0.00004 -0.00328 -0.00320 1.92376 A24 1.91422 -0.00002 0.00003 -0.00109 -0.00104 1.91318 A25 1.92956 -0.00008 0.00045 0.00610 0.00640 1.93596 A26 1.92390 0.00003 -0.00026 -0.00045 -0.00065 1.92325 A27 1.91355 -0.00007 -0.00008 -0.00093 -0.00099 1.91257 A28 1.92794 0.00011 -0.00007 -0.00585 -0.00588 1.92206 A29 1.91290 0.00000 0.00002 0.00089 0.00094 1.91384 A30 1.85454 0.00001 -0.00008 -0.00001 -0.00011 1.85443 D1 -0.71272 -0.00019 0.00107 -0.01220 -0.01114 -0.72386 D2 1.30265 -0.00013 0.00104 -0.01009 -0.00906 1.29359 D3 -2.86041 -0.00012 0.00103 -0.00676 -0.00574 -2.86615 D4 2.44379 -0.00013 0.00138 -0.01512 -0.01374 2.43006 D5 -1.82403 -0.00007 0.00136 -0.01302 -0.01165 -1.83568 D6 0.29610 -0.00006 0.00135 -0.00968 -0.00833 0.28777 D7 -0.00242 0.00009 -0.00002 -0.00014 -0.00019 -0.00261 D8 3.11610 0.00009 -0.00011 0.01143 0.01132 3.12742 D9 3.12328 0.00003 -0.00036 0.00296 0.00257 3.12585 D10 -0.04138 0.00002 -0.00045 0.01453 0.01407 -0.02731 D11 -2.92528 -0.00005 -0.00058 0.01288 0.01232 -2.91296 D12 1.32033 0.00006 -0.00050 0.01688 0.01638 1.33672 D13 -0.79100 0.00004 -0.00055 0.01310 0.01257 -0.77843 D14 1.20665 0.00002 -0.00061 0.01752 0.01692 1.22357 D15 -0.83093 0.00013 -0.00053 0.02152 0.02098 -0.80994 D16 -2.94226 0.00011 -0.00058 0.01774 0.01717 -2.92509 D17 -0.81801 0.00001 -0.00059 0.01671 0.01612 -0.80189 D18 -2.85559 0.00012 -0.00051 0.02071 0.02018 -2.83541 D19 1.31626 0.00009 -0.00056 0.01692 0.01637 1.33263 D20 2.44340 -0.00018 -0.00088 -0.03201 -0.03290 2.41050 D21 -1.82993 0.00013 -0.00125 -0.02491 -0.02615 -1.85608 D22 0.29234 0.00001 -0.00117 -0.02351 -0.02470 0.26764 D23 -0.71992 -0.00018 -0.00098 -0.02101 -0.02202 -0.74193 D24 1.28993 0.00013 -0.00134 -0.01391 -0.01527 1.27467 D25 -2.87098 0.00001 -0.00126 -0.01251 -0.01382 -2.88479 D26 -0.78859 0.00021 0.00175 0.02912 0.03089 -0.75770 D27 -2.92522 0.00011 0.00172 0.03271 0.03444 -2.89078 D28 1.32230 0.00011 0.00201 0.03354 0.03554 1.35785 D29 -2.94437 0.00031 0.00132 0.04506 0.04639 -2.89798 D30 1.20218 0.00020 0.00129 0.04864 0.04995 1.25212 D31 -0.83348 0.00021 0.00158 0.04947 0.05104 -0.78244 D32 1.32041 0.00012 0.00193 0.03122 0.03315 1.35356 D33 -0.81622 0.00002 0.00190 0.03481 0.03670 -0.77953 D34 -2.85188 0.00002 0.00219 0.03564 0.03780 -2.81408 D35 1.05479 -0.00011 -0.00095 -0.02432 -0.02529 1.02950 D36 -3.09413 -0.00005 -0.00103 -0.02473 -0.02578 -3.11991 D37 -1.05649 0.00003 -0.00116 -0.02764 -0.02880 -1.08529 D38 -3.09556 -0.00013 -0.00099 -0.02435 -0.02535 -3.12091 D39 -0.96129 -0.00007 -0.00107 -0.02476 -0.02585 -0.98714 D40 1.07635 0.00001 -0.00119 -0.02768 -0.02887 1.04748 D41 -1.05639 -0.00006 -0.00097 -0.02747 -0.02844 -1.08483 D42 1.07788 0.00000 -0.00105 -0.02788 -0.02894 1.04895 D43 3.11551 0.00008 -0.00118 -0.03079 -0.03195 3.08356 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.064406 0.001800 NO RMS Displacement 0.015800 0.001200 NO Predicted change in Energy=-6.007327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279189 0.942178 0.198082 2 1 0 -0.629526 1.539031 0.250428 3 6 0 1.547283 1.695318 0.475994 4 1 0 1.517423 2.687633 -0.014734 5 1 0 1.607130 1.896047 1.567204 6 6 0 0.245140 -0.365322 -0.080085 7 1 0 -0.691333 -0.886876 -0.263092 8 6 0 1.475627 -1.221012 -0.179194 9 1 0 1.293374 -2.192572 0.315683 10 1 0 1.660164 -1.449102 -1.251676 11 6 0 2.797745 0.928164 0.018944 12 1 0 3.704617 1.394188 0.444395 13 1 0 2.896800 1.003461 -1.081214 14 6 0 2.717805 -0.548427 0.429185 15 1 0 3.632946 -1.080801 0.113390 16 1 0 2.679082 -0.626715 1.532890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088456 0.000000 3 C 1.500840 2.194038 0.000000 4 H 2.150611 2.449283 1.107427 0.000000 5 H 2.132554 2.619921 1.111132 1.771210 0.000000 6 C 1.337195 2.121518 2.500208 3.308098 3.111650 7 H 2.121328 2.480433 3.496481 4.209204 4.046921 8 C 2.500638 3.497725 2.989881 3.912327 3.575368 9 H 3.296825 4.198412 3.899469 4.896507 4.287371 10 H 3.118832 4.053139 3.589563 4.320067 4.374805 11 C 2.524958 3.488973 1.536579 2.176256 2.179787 12 H 3.463891 4.340898 2.178478 2.582173 2.431464 13 H 2.914145 3.807240 2.173651 2.424149 3.077999 14 C 2.867431 3.948932 2.531148 3.479953 2.916186 15 H 3.917563 5.005094 3.491176 4.323535 3.883186 16 H 3.162692 4.157168 2.791028 3.837902 2.741274 6 7 8 9 10 6 C 0.000000 7 H 1.087424 0.000000 8 C 1.502041 2.194174 0.000000 9 H 2.143425 2.445175 1.105463 0.000000 10 H 2.132955 2.612075 1.111888 1.773103 0.000000 11 C 2.863339 3.943042 2.531050 3.477094 2.925741 12 H 3.916495 5.002816 3.492353 4.323830 3.891110 13 H 3.147559 4.137317 2.789561 3.838870 2.751979 14 C 2.531197 3.495142 1.538019 2.178325 2.180622 15 H 3.467935 4.344966 2.181579 2.598183 2.427121 16 H 2.931567 3.827914 2.175482 2.419440 3.077063 11 12 13 14 15 11 C 0.000000 12 H 1.104809 0.000000 13 H 1.107172 1.769949 0.000000 14 C 1.534605 2.178941 2.172948 0.000000 15 H 2.177710 2.498053 2.512596 1.104821 0.000000 16 H 2.173422 2.514078 3.088432 1.107155 1.769472 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 -0.671728 -1.305524 0.041521 2 1 0 -1.245816 -2.229723 0.073383 3 6 0 -1.490089 -0.049795 0.118661 4 1 0 -2.400281 -0.148298 -0.504429 5 1 0 -1.847337 0.075539 1.163304 6 6 0 0.662637 -1.310720 -0.045282 7 1 0 1.229529 -2.237829 -0.085214 8 6 0 1.491053 -0.059432 -0.109561 9 1 0 2.385689 -0.172904 0.529812 10 1 0 1.866251 0.061153 -1.149263 11 6 0 -0.698246 1.194282 -0.313000 12 1 0 -1.244333 2.110089 -0.023711 13 1 0 -0.616937 1.216796 -1.416953 14 6 0 0.705482 1.195458 0.307129 15 1 0 1.253546 2.106123 0.005556 16 1 0 0.625036 1.233445 1.410704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7054940 4.5417540 2.5422554 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 146.4198078614 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000530 -0.000252 0.003231 Ang= 0.38 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) = -0.616614449746E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9997 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 -0.000090785 -0.000121775 -0.000441424 2 1 -0.000057558 -0.000057051 0.000219005 3 6 -0.000145995 -0.000309238 0.000462372 4 1 -0.000093450 0.000089658 -0.000098415 5 1 -0.000044517 0.000025608 -0.000227337 6 6 0.001242701 0.000638352 0.000581919 7 1 -0.000371958 -0.000140453 -0.000329065 8 6 -0.000179998 0.001348462 -0.000934799 9 1 0.000463052 -0.001163072 0.000375854 10 1 -0.000083389 -0.000059658 0.000700860 11 6 0.000338653 0.000022056 -0.000147133 12 1 0.000064313 0.000007395 0.000011272 13 1 -0.000061765 -0.000063773 0.000015416 14 6 -0.000618409 -0.000057892 0.000004948 15 1 -0.000202255 -0.000230194 -0.000072097 16 1 -0.000158640 0.000071576 -0.000121376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348462 RMS 0.000429502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114105 RMS 0.000221763 Search for a local minimum. Step number 15 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 13 14 15 DE= -3.39D-05 DEPred=-6.01D-05 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D+00 5.1178D-01 Trust test= 5.65D-01 RLast= 1.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00380 0.00892 0.01518 0.02475 Eigenvalues --- 0.03041 0.03464 0.04145 0.04267 0.04813 Eigenvalues --- 0.05121 0.05473 0.05764 0.07644 0.08064 Eigenvalues --- 0.08395 0.09410 0.09682 0.11476 0.11775 Eigenvalues --- 0.12417 0.15330 0.16023 0.18009 0.18575 Eigenvalues --- 0.21618 0.28161 0.28729 0.30132 0.31545 Eigenvalues --- 0.32467 0.32712 0.32859 0.33016 0.33052 Eigenvalues --- 0.33287 0.33423 0.34942 0.35584 0.38113 Eigenvalues --- 0.56940 0.64102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-9.22129986D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71050 0.32040 -0.03091 Iteration 1 RMS(Cart)= 0.00582235 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00003 -0.00027 0.00025 -0.00002 2.05686 R2 2.83618 -0.00024 0.00046 -0.00022 0.00023 2.83640 R3 2.52693 -0.00042 0.00005 -0.00028 -0.00024 2.52669 R4 2.09273 0.00013 -0.00009 0.00027 0.00018 2.09291 R5 2.09973 -0.00022 -0.00008 -0.00059 -0.00067 2.09907 R6 2.90371 0.00013 0.00067 0.00052 0.00119 2.90490 R7 2.05493 0.00044 0.00117 0.00015 0.00133 2.05626 R8 2.83845 -0.00038 -0.00218 0.00083 -0.00135 2.83710 R9 2.08902 0.00111 0.00067 0.00259 0.00326 2.09228 R10 2.10116 -0.00068 0.00051 -0.00243 -0.00191 2.09925 R11 2.90643 -0.00080 -0.00102 -0.00072 -0.00173 2.90471 R12 2.08779 0.00006 -0.00030 0.00025 -0.00005 2.08773 R13 2.09225 -0.00003 -0.00031 0.00026 -0.00005 2.09220 R14 2.89998 -0.00001 -0.00047 0.00062 0.00016 2.90014 R15 2.08781 -0.00004 -0.00001 -0.00018 -0.00019 2.08762 R16 2.09222 -0.00012 0.00007 -0.00030 -0.00023 2.09199 A1 2.00570 0.00011 0.00065 -0.00021 0.00044 2.00614 A2 2.12341 0.00005 0.00028 -0.00018 0.00010 2.12352 A3 2.15400 -0.00016 -0.00094 0.00037 -0.00057 2.15343 A4 1.92284 -0.00003 0.00070 -0.00153 -0.00083 1.92201 A5 1.89443 0.00000 -0.00043 0.00103 0.00061 1.89504 A6 1.96274 -0.00008 -0.00059 0.00000 -0.00059 1.96215 A7 1.84913 -0.00002 -0.00060 0.00051 -0.00009 1.84905 A8 1.91506 0.00006 0.00111 -0.00065 0.00046 1.91552 A9 1.91609 0.00007 -0.00022 0.00069 0.00047 1.91657 A10 2.12458 -0.00021 -0.00114 0.00033 -0.00082 2.12376 A11 2.15304 0.00038 0.00019 0.00053 0.00073 2.15377 A12 2.00551 -0.00017 0.00091 -0.00087 0.00003 2.00555 A13 1.91355 0.00047 0.00395 0.00131 0.00525 1.91880 A14 1.89280 0.00014 0.00007 0.00123 0.00129 1.89409 A15 1.96753 -0.00021 -0.00207 -0.00111 -0.00315 1.96438 A16 1.85341 -0.00014 -0.00311 0.00045 -0.00266 1.85075 A17 1.91815 -0.00030 0.00048 -0.00283 -0.00237 1.91578 A18 1.91474 0.00004 0.00062 0.00110 0.00172 1.91647 A19 1.92075 0.00006 0.00117 0.00014 0.00130 1.92206 A20 1.91178 0.00007 0.00065 -0.00060 0.00006 1.91184 A21 1.93744 -0.00018 -0.00298 0.00001 -0.00296 1.93447 A22 1.85514 -0.00001 0.00017 0.00050 0.00067 1.85581 A23 1.92376 0.00010 0.00088 0.00021 0.00109 1.92485 A24 1.91318 -0.00003 0.00026 -0.00026 0.00000 1.91318 A25 1.93596 0.00020 -0.00237 0.00056 -0.00178 1.93418 A26 1.92325 -0.00029 0.00049 -0.00142 -0.00094 1.92230 A27 1.91257 -0.00006 0.00038 -0.00075 -0.00038 1.91219 A28 1.92206 0.00006 0.00178 0.00085 0.00263 1.92470 A29 1.91384 -0.00001 -0.00029 -0.00027 -0.00057 1.91326 A30 1.85443 0.00010 0.00012 0.00104 0.00116 1.85559 D1 -0.72386 -0.00005 0.00200 -0.00778 -0.00577 -0.72964 D2 1.29359 -0.00009 0.00143 -0.00742 -0.00599 1.28760 D3 -2.86615 -0.00005 0.00047 -0.00582 -0.00535 -2.87150 D4 2.43006 0.00008 0.00238 -0.00577 -0.00339 2.42667 D5 -1.83568 0.00004 0.00181 -0.00541 -0.00360 -1.83928 D6 0.28777 0.00008 0.00086 -0.00382 -0.00296 0.28480 D7 -0.00261 0.00014 0.00007 0.00688 0.00696 0.00435 D8 3.12742 0.00009 -0.00315 0.00535 0.00220 3.12962 D9 3.12585 0.00000 -0.00033 0.00474 0.00442 3.13026 D10 -0.02731 -0.00004 -0.00356 0.00321 -0.00034 -0.02765 D11 -2.91296 0.00002 -0.00290 0.00200 -0.00090 -2.91385 D12 1.33672 -0.00004 -0.00417 0.00167 -0.00250 1.33422 D13 -0.77843 0.00006 -0.00300 0.00238 -0.00063 -0.77906 D14 1.22357 0.00007 -0.00420 0.00444 0.00025 1.22382 D15 -0.80994 0.00001 -0.00547 0.00411 -0.00136 -0.81130 D16 -2.92509 0.00011 -0.00430 0.00482 0.00051 -2.92458 D17 -0.80189 0.00002 -0.00399 0.00380 -0.00019 -0.80208 D18 -2.83541 -0.00004 -0.00526 0.00347 -0.00179 -2.83719 D19 1.33263 0.00006 -0.00409 0.00418 0.00008 1.33271 D20 2.41050 -0.00019 0.01054 -0.00427 0.00627 2.41677 D21 -1.85608 -0.00002 0.00901 -0.00234 0.00667 -1.84941 D22 0.26764 0.00000 0.00850 -0.00081 0.00769 0.27534 D23 -0.74193 -0.00023 0.00750 -0.00570 0.00180 -0.74013 D24 1.27467 -0.00006 0.00596 -0.00377 0.00220 1.27687 D25 -2.88479 -0.00005 0.00546 -0.00224 0.00322 -2.88157 D26 -0.75770 -0.00005 -0.01096 -0.00086 -0.01182 -0.76952 D27 -2.89078 -0.00006 -0.01195 -0.00135 -0.01330 -2.90408 D28 1.35785 0.00003 -0.01261 -0.00134 -0.01394 1.34391 D29 -2.89798 -0.00029 -0.01495 0.00029 -0.01467 -2.91265 D30 1.25212 -0.00031 -0.01594 -0.00020 -0.01615 1.23597 D31 -0.78244 -0.00022 -0.01660 -0.00019 -0.01679 -0.79923 D32 1.35356 0.00002 -0.01182 0.00074 -0.01108 1.34248 D33 -0.77953 0.00001 -0.01281 0.00025 -0.01256 -0.79208 D34 -2.81408 0.00010 -0.01346 0.00026 -0.01320 -2.82728 D35 1.02950 0.00008 0.00842 0.00038 0.00880 1.03830 D36 -3.11991 -0.00012 0.00865 -0.00046 0.00820 -3.11171 D37 -1.08529 0.00003 0.00967 0.00114 0.01081 -1.07449 D38 -3.12091 0.00010 0.00848 0.00071 0.00919 -3.11172 D39 -0.98714 -0.00010 0.00871 -0.00013 0.00859 -0.97855 D40 1.04748 0.00005 0.00973 0.00147 0.01120 1.05867 D41 -1.08483 0.00013 0.00935 0.00129 0.01064 -1.07418 D42 1.04895 -0.00007 0.00959 0.00045 0.01004 1.05899 D43 3.08356 0.00008 0.01061 0.00205 0.01265 3.09621 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.023012 0.001800 NO RMS Displacement 0.005828 0.001200 NO Predicted change in Energy=-1.431276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279894 0.941744 0.201067 2 1 0 -0.629569 1.536900 0.259194 3 6 0 1.548393 1.695708 0.475523 4 1 0 1.516708 2.686984 -0.017398 5 1 0 1.610428 1.898954 1.565786 6 6 0 0.246750 -0.365421 -0.078173 7 1 0 -0.690333 -0.886827 -0.262643 8 6 0 1.476900 -1.219709 -0.182607 9 1 0 1.300118 -2.197523 0.305747 10 1 0 1.662606 -1.441398 -1.255180 11 6 0 2.798212 0.927202 0.016879 12 1 0 3.706944 1.393208 0.438290 13 1 0 2.893610 0.998549 -1.083840 14 6 0 2.715106 -0.547847 0.432322 15 1 0 3.630792 -1.084225 0.125353 16 1 0 2.666904 -0.621105 1.535878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088446 0.000000 3 C 1.500959 2.194434 0.000000 4 H 2.150185 2.450653 1.107521 0.000000 5 H 2.132846 2.618369 1.110779 1.770946 0.000000 6 C 1.337069 2.121457 2.499822 3.306609 3.112815 7 H 2.121329 2.480012 3.496609 4.207529 4.049349 8 C 2.500381 3.497327 2.989632 3.910387 3.577816 9 H 3.302546 4.203781 3.904832 4.899973 4.297105 10 H 3.116394 4.051871 3.584664 4.312416 4.372473 11 C 2.525086 3.490005 1.537206 2.177214 2.180423 12 H 3.464789 4.342588 2.179962 2.584307 2.433599 13 H 2.913026 3.808721 2.174224 2.425689 3.078604 14 C 2.864021 3.944997 2.529155 3.478871 2.914084 15 H 3.916478 5.003888 3.490993 4.325708 3.880216 16 H 3.149926 4.141696 2.782632 3.831328 2.732715 6 7 8 9 10 6 C 0.000000 7 H 1.088126 0.000000 8 C 1.501326 2.194109 0.000000 9 H 2.147923 2.450079 1.107186 0.000000 10 H 2.132538 2.613236 1.110876 1.771895 0.000000 11 C 2.861795 3.941926 2.528811 3.477302 2.918562 12 H 3.915668 5.002591 3.490837 4.324780 3.883574 13 H 3.142872 4.132028 2.782078 3.832107 2.738261 14 C 2.527185 3.492120 1.537105 2.177071 2.180333 15 H 3.465522 4.342998 2.180011 2.589211 2.430473 16 H 2.920219 3.817896 2.174311 2.422069 3.077580 11 12 13 14 15 11 C 0.000000 12 H 1.104782 0.000000 13 H 1.107147 1.770353 0.000000 14 C 1.534689 2.179788 2.173006 0.000000 15 H 2.179632 2.498280 2.518638 1.104723 0.000000 16 H 2.172982 2.518698 3.088300 1.107034 1.770068 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 -0.673101 -1.304172 0.042812 2 1 0 -1.247373 -2.228063 0.079581 3 6 0 -1.490428 -0.047453 0.117050 4 1 0 -2.399013 -0.146333 -0.508489 5 1 0 -1.850490 0.079412 1.160167 6 6 0 0.661104 -1.309962 -0.044470 7 1 0 1.227062 -2.238379 -0.086328 8 6 0 1.490338 -0.060282 -0.112673 9 1 0 2.391504 -0.170058 0.521134 10 1 0 1.859865 0.061716 -1.153158 11 6 0 -0.695389 1.195412 -0.314462 12 1 0 -1.240052 2.113167 -0.028787 13 1 0 -0.609399 1.215240 -1.418087 14 6 0 0.705817 1.191622 0.311539 15 1 0 1.257726 2.103202 0.020281 16 1 0 0.620122 1.219112 1.414909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110948 4.5419347 2.5455236 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 146.4466083440 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000222 0.000604 Ang= -0.08 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) = -0.618254017118E-02 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9997 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 0.000013771 -0.000026842 -0.000138008 2 1 -0.000016455 -0.000017817 0.000101100 3 6 0.000025554 -0.000225816 0.000158308 4 1 -0.000020355 0.000045697 -0.000087829 5 1 -0.000004496 0.000021045 -0.000117771 6 6 0.000344858 0.000176711 0.000140563 7 1 -0.000142461 -0.000049406 -0.000098630 8 6 -0.000258395 0.000347425 -0.000254090 9 1 0.000118448 -0.000324889 0.000079825 10 1 0.000003562 -0.000072934 0.000198395 11 6 0.000105320 0.000089970 0.000025317 12 1 -0.000058094 -0.000002790 0.000014690 13 1 0.000001697 0.000001327 0.000048832 14 6 -0.000051177 0.000065337 -0.000027029 15 1 -0.000048638 -0.000030949 -0.000039868 16 1 -0.000013140 0.000003932 -0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347425 RMS 0.000128746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303223 RMS 0.000060323 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -1.64D-05 DEPred=-1.43D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 5.0454D+00 1.6776D-01 Trust test= 1.15D+00 RLast= 5.59D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00407 0.00900 0.01509 0.02362 Eigenvalues --- 0.03044 0.03423 0.04143 0.04308 0.04816 Eigenvalues --- 0.04987 0.05455 0.05752 0.07608 0.08051 Eigenvalues --- 0.08367 0.09332 0.09516 0.11251 0.11720 Eigenvalues --- 0.12266 0.15356 0.16023 0.17876 0.18592 Eigenvalues --- 0.21282 0.28494 0.28757 0.29961 0.30172 Eigenvalues --- 0.32278 0.32648 0.32843 0.32889 0.33016 Eigenvalues --- 0.33228 0.33322 0.34951 0.35434 0.37718 Eigenvalues --- 0.56881 0.64260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-8.55998797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39949 -0.30343 -0.13444 0.03837 Iteration 1 RMS(Cart)= 0.00213871 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00001 0.00004 0.00007 0.00011 2.05697 R2 2.83640 -0.00007 -0.00012 -0.00007 -0.00019 2.83622 R3 2.52669 -0.00011 -0.00011 -0.00019 -0.00030 2.52639 R4 2.09291 0.00008 0.00010 0.00032 0.00041 2.09333 R5 2.09907 -0.00011 -0.00024 -0.00024 -0.00048 2.09859 R6 2.90490 -0.00010 0.00021 -0.00046 -0.00026 2.90464 R7 2.05626 0.00016 0.00029 0.00034 0.00063 2.05689 R8 2.83710 -0.00011 -0.00009 -0.00037 -0.00046 2.83664 R9 2.09228 0.00030 0.00116 0.00024 0.00140 2.09368 R10 2.09925 -0.00018 -0.00087 -0.00001 -0.00088 2.09837 R11 2.90471 -0.00001 -0.00035 0.00041 0.00006 2.90476 R12 2.08773 -0.00004 0.00008 -0.00022 -0.00015 2.08759 R13 2.09220 -0.00005 0.00005 -0.00019 -0.00015 2.09206 R14 2.90014 -0.00002 0.00035 -0.00068 -0.00033 2.89981 R15 2.08762 -0.00001 -0.00007 0.00006 -0.00002 2.08761 R16 2.09199 0.00000 -0.00009 0.00004 -0.00005 2.09194 A1 2.00614 0.00001 0.00004 -0.00012 -0.00008 2.00606 A2 2.12352 0.00000 -0.00002 -0.00007 -0.00009 2.12343 A3 2.15343 -0.00001 -0.00004 0.00018 0.00015 2.15357 A4 1.92201 -0.00002 -0.00054 -0.00040 -0.00094 1.92106 A5 1.89504 -0.00001 0.00039 -0.00004 0.00035 1.89538 A6 1.96215 0.00004 -0.00008 0.00105 0.00099 1.96314 A7 1.84905 0.00001 0.00013 -0.00004 0.00008 1.84913 A8 1.91552 -0.00002 -0.00016 -0.00052 -0.00068 1.91484 A9 1.91657 0.00000 0.00028 -0.00011 0.00016 1.91673 A10 2.12376 -0.00005 -0.00018 0.00004 -0.00014 2.12362 A11 2.15377 0.00006 0.00044 -0.00030 0.00014 2.15392 A12 2.00555 -0.00002 -0.00027 0.00025 -0.00002 2.00552 A13 1.91880 0.00014 0.00101 0.00055 0.00156 1.92036 A14 1.89409 0.00007 0.00056 0.00050 0.00106 1.89515 A15 1.96438 -0.00009 -0.00030 -0.00031 -0.00061 1.96377 A16 1.85075 -0.00006 -0.00048 -0.00065 -0.00113 1.84962 A17 1.91578 -0.00006 -0.00115 -0.00009 -0.00123 1.91455 A18 1.91647 0.00000 0.00037 -0.00002 0.00035 1.91682 A19 1.92206 0.00001 0.00006 -0.00041 -0.00035 1.92170 A20 1.91184 0.00001 -0.00021 0.00022 0.00001 1.91185 A21 1.93447 -0.00007 -0.00016 0.00040 0.00024 1.93472 A22 1.85581 0.00000 0.00019 0.00016 0.00035 1.85616 A23 1.92485 0.00005 0.00019 -0.00031 -0.00012 1.92473 A24 1.91318 0.00000 -0.00005 -0.00007 -0.00012 1.91306 A25 1.93418 0.00008 0.00054 0.00030 0.00083 1.93501 A26 1.92230 -0.00006 -0.00081 0.00007 -0.00074 1.92156 A27 1.91219 -0.00003 -0.00036 0.00018 -0.00017 1.91202 A28 1.92470 -0.00001 0.00038 -0.00049 -0.00011 1.92459 A29 1.91326 -0.00001 -0.00011 -0.00020 -0.00031 1.91295 A30 1.85559 0.00003 0.00034 0.00013 0.00047 1.85606 D1 -0.72964 -0.00004 -0.00185 -0.00365 -0.00550 -0.73514 D2 1.28760 -0.00004 -0.00178 -0.00395 -0.00573 1.28188 D3 -2.87150 -0.00003 -0.00121 -0.00343 -0.00464 -2.87614 D4 2.42667 0.00001 -0.00069 -0.00344 -0.00413 2.42254 D5 -1.83928 0.00000 -0.00062 -0.00374 -0.00435 -1.84363 D6 0.28480 0.00002 -0.00005 -0.00321 -0.00326 0.28154 D7 0.00435 0.00005 0.00274 0.00050 0.00323 0.00758 D8 3.12962 0.00004 0.00181 0.00010 0.00191 3.13153 D9 3.13026 0.00000 0.00150 0.00027 0.00177 3.13203 D10 -0.02765 -0.00001 0.00057 -0.00013 0.00044 -0.02720 D11 -2.91385 0.00001 0.00000 0.00420 0.00419 -2.90966 D12 1.33422 0.00000 -0.00014 0.00411 0.00397 1.33819 D13 -0.77906 0.00003 0.00017 0.00379 0.00396 -0.77510 D14 1.22382 0.00002 0.00085 0.00436 0.00521 1.22903 D15 -0.81130 0.00001 0.00072 0.00427 0.00499 -0.80631 D16 -2.92458 0.00005 0.00103 0.00396 0.00498 -2.91960 D17 -0.80208 0.00002 0.00063 0.00478 0.00541 -0.79667 D18 -2.83719 0.00001 0.00050 0.00469 0.00519 -2.83201 D19 1.33271 0.00004 0.00080 0.00437 0.00518 1.33789 D20 2.41677 -0.00005 -0.00192 0.00277 0.00084 2.41762 D21 -1.84941 -0.00001 -0.00164 0.00257 0.00094 -1.84848 D22 0.27534 -0.00001 -0.00097 0.00270 0.00172 0.27706 D23 -0.74013 -0.00006 -0.00279 0.00240 -0.00040 -0.74053 D24 1.27687 -0.00002 -0.00251 0.00220 -0.00031 1.27656 D25 -2.88157 -0.00002 -0.00185 0.00233 0.00048 -2.88109 D26 -0.76952 0.00000 0.00075 -0.00200 -0.00125 -0.77077 D27 -2.90408 0.00000 0.00046 -0.00163 -0.00117 -2.90525 D28 1.34391 0.00001 0.00072 -0.00194 -0.00122 1.34269 D29 -2.91265 -0.00007 0.00049 -0.00243 -0.00195 -2.91460 D30 1.23597 -0.00008 0.00019 -0.00206 -0.00187 1.23411 D31 -0.79923 -0.00006 0.00046 -0.00237 -0.00191 -0.80114 D32 1.34248 0.00003 0.00152 -0.00159 -0.00007 1.34241 D33 -0.79208 0.00003 0.00122 -0.00121 0.00001 -0.79207 D34 -2.82728 0.00005 0.00149 -0.00152 -0.00003 -2.82731 D35 1.03830 -0.00001 -0.00028 -0.00142 -0.00169 1.03661 D36 -3.11171 -0.00004 -0.00068 -0.00146 -0.00214 -3.11385 D37 -1.07449 -0.00002 -0.00011 -0.00171 -0.00181 -1.07630 D38 -3.11172 -0.00001 -0.00018 -0.00188 -0.00206 -3.11378 D39 -0.97855 -0.00004 -0.00058 -0.00193 -0.00251 -0.98106 D40 1.05867 -0.00002 -0.00001 -0.00217 -0.00218 1.05650 D41 -1.07418 0.00001 0.00013 -0.00191 -0.00178 -1.07596 D42 1.05899 -0.00001 -0.00027 -0.00196 -0.00223 1.05676 D43 3.09621 0.00001 0.00030 -0.00220 -0.00190 3.09431 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009250 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-1.693445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279867 0.941446 0.202123 2 1 0 -0.629872 1.535971 0.263375 3 6 0 1.548434 1.695899 0.474377 4 1 0 1.516193 2.685529 -0.022293 5 1 0 1.610475 1.903058 1.563645 6 6 0 0.246629 -0.365516 -0.077287 7 1 0 -0.690868 -0.886881 -0.261746 8 6 0 1.476503 -1.219533 -0.183673 9 1 0 1.301720 -2.198934 0.303901 10 1 0 1.662089 -1.440711 -1.255887 11 6 0 2.798833 0.927264 0.017988 12 1 0 3.706524 1.392680 0.442084 13 1 0 2.896702 0.999358 -1.082388 14 6 0 2.714534 -0.547944 0.431982 15 1 0 3.629866 -1.084647 0.124553 16 1 0 2.665836 -0.621846 1.535445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088502 0.000000 3 C 1.500861 2.194338 0.000000 4 H 2.149578 2.451262 1.107740 0.000000 5 H 2.132829 2.616221 1.110527 1.770974 0.000000 6 C 1.336909 2.121310 2.499693 3.305101 3.114348 7 H 2.121387 2.479855 3.496728 4.206016 4.051172 8 C 2.500121 3.497065 2.989640 3.908596 3.580732 9 H 3.304017 4.205021 3.906361 4.900039 4.302165 10 H 3.116249 4.052392 3.584000 4.309164 4.374154 11 C 2.525726 3.490954 1.537071 2.176760 2.180235 12 H 3.464559 4.342442 2.179526 2.585470 2.431421 13 H 2.915672 3.812579 2.174054 2.423381 3.077750 14 C 2.863340 3.944132 2.529114 3.478179 2.916679 15 H 3.915809 5.003227 3.490869 4.324743 3.882693 16 H 3.148726 4.139568 2.783234 3.832356 2.736736 6 7 8 9 10 6 C 0.000000 7 H 1.088461 0.000000 8 C 1.501084 2.194140 0.000000 9 H 2.149405 2.451907 1.107927 0.000000 10 H 2.132761 2.613704 1.110408 1.771357 0.000000 11 C 2.862534 3.943017 2.529419 3.477960 2.919290 12 H 3.915593 5.002882 3.491163 4.324565 3.884704 13 H 3.145790 4.135457 2.783546 3.833384 2.740129 14 C 2.526497 3.491833 1.537134 2.176744 2.180270 15 H 3.464705 4.342474 2.179488 2.587289 2.429927 16 H 2.918762 3.816753 2.174191 2.421718 3.077269 11 12 13 14 15 11 C 0.000000 12 H 1.104704 0.000000 13 H 1.107070 1.770460 0.000000 14 C 1.534515 2.179488 2.172704 0.000000 15 H 2.179393 2.498769 2.517401 1.104715 0.000000 16 H 2.172580 2.517297 3.087823 1.107007 1.770354 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 -0.669020 -1.306117 0.043282 2 1 0 -1.240320 -2.231800 0.082838 3 6 0 -1.490315 -0.051996 0.115649 4 1 0 -2.396343 -0.154124 -0.513454 5 1 0 -1.854599 0.073184 1.157233 6 6 0 0.665033 -1.307956 -0.044046 7 1 0 1.233769 -2.235056 -0.086154 8 6 0 1.490517 -0.056163 -0.113639 9 1 0 2.393568 -0.161449 0.519541 10 1 0 1.859233 0.067222 -1.153750 11 6 0 -0.699203 1.194157 -0.313109 12 1 0 -1.246443 2.109315 -0.024344 13 1 0 -0.614011 1.217114 -1.416657 14 6 0 0.702340 1.193089 0.311719 15 1 0 1.251922 2.106071 0.020479 16 1 0 0.617107 1.219433 1.415125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115138 4.5418901 2.5452392 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 146.4465552558 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000141 0.000019 -0.001483 Ang= -0.17 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) = -0.618473501865E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9997 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 -0.000017844 0.000060225 0.000020961 2 1 0.000005435 -0.000001044 0.000028775 3 6 -0.000026867 -0.000009474 0.000027226 4 1 -0.000014691 0.000032729 -0.000026608 5 1 -0.000006651 0.000022138 -0.000009857 6 6 0.000107252 -0.000137412 -0.000050951 7 1 -0.000022580 0.000005102 -0.000009075 8 6 -0.000131147 0.000069859 0.000092839 9 1 0.000008483 0.000019739 -0.000042226 10 1 0.000008003 -0.000041268 -0.000016015 11 6 0.000043583 0.000044340 -0.000023954 12 1 0.000007164 0.000014993 0.000000980 13 1 0.000016375 0.000013672 0.000005304 14 6 0.000019579 -0.000047229 -0.000018303 15 1 0.000005587 -0.000023804 0.000001218 16 1 -0.000001681 -0.000022565 0.000019685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137412 RMS 0.000042729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103073 RMS 0.000022009 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -2.19D-06 DEPred=-1.69D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D+00 6.2292D-02 Trust test= 1.30D+00 RLast= 2.08D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00330 0.00888 0.01505 0.02347 Eigenvalues --- 0.03043 0.03421 0.04135 0.04329 0.04728 Eigenvalues --- 0.04846 0.05411 0.05757 0.07623 0.08050 Eigenvalues --- 0.08358 0.09447 0.09495 0.11291 0.11791 Eigenvalues --- 0.12255 0.15346 0.16029 0.18017 0.18573 Eigenvalues --- 0.21417 0.28412 0.28880 0.29611 0.31094 Eigenvalues --- 0.32284 0.32744 0.32794 0.32898 0.33028 Eigenvalues --- 0.33297 0.33492 0.34983 0.35525 0.38733 Eigenvalues --- 0.59389 0.64609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.97398285D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17159 -0.14228 -0.00852 -0.02481 0.00401 Iteration 1 RMS(Cart)= 0.00123278 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00000 0.00003 0.00001 0.00004 2.05701 R2 2.83622 0.00001 -0.00006 0.00004 -0.00003 2.83619 R3 2.52639 0.00008 -0.00006 0.00013 0.00007 2.52646 R4 2.09333 0.00004 0.00008 0.00015 0.00023 2.09356 R5 2.09859 -0.00001 -0.00010 0.00001 -0.00009 2.09850 R6 2.90464 0.00006 -0.00006 0.00027 0.00021 2.90485 R7 2.05689 0.00002 0.00007 0.00003 0.00010 2.05700 R8 2.83664 -0.00010 0.00002 -0.00022 -0.00020 2.83644 R9 2.09368 -0.00004 0.00029 -0.00021 0.00009 2.09377 R10 2.09837 0.00003 -0.00024 0.00014 -0.00010 2.09827 R11 2.90476 0.00003 0.00003 -0.00004 -0.00001 2.90475 R12 2.08759 0.00001 0.00000 0.00005 0.00005 2.08764 R13 2.09206 0.00000 -0.00001 0.00000 -0.00001 2.09205 R14 2.89981 0.00010 -0.00001 0.00030 0.00029 2.90010 R15 2.08761 0.00002 -0.00001 0.00007 0.00006 2.08767 R16 2.09194 0.00002 -0.00002 0.00006 0.00004 2.09198 A1 2.00606 -0.00001 -0.00004 -0.00014 -0.00018 2.00588 A2 2.12343 0.00000 -0.00003 0.00001 -0.00002 2.12341 A3 2.15357 0.00001 0.00007 0.00013 0.00020 2.15378 A4 1.92106 0.00000 -0.00024 -0.00019 -0.00043 1.92064 A5 1.89538 0.00000 0.00011 -0.00005 0.00006 1.89544 A6 1.96314 -0.00001 0.00019 0.00025 0.00044 1.96358 A7 1.84913 -0.00001 0.00005 -0.00011 -0.00005 1.84908 A8 1.91484 0.00001 -0.00018 0.00002 -0.00016 1.91468 A9 1.91673 0.00001 0.00006 0.00006 0.00012 1.91684 A10 2.12362 -0.00002 0.00002 -0.00005 -0.00003 2.12360 A11 2.15392 0.00001 0.00005 -0.00008 -0.00004 2.15388 A12 2.00552 0.00001 -0.00007 0.00013 0.00006 2.00559 A13 1.92036 0.00000 0.00015 0.00006 0.00021 1.92057 A14 1.89515 0.00001 0.00022 0.00013 0.00035 1.89549 A15 1.96377 0.00002 -0.00003 -0.00001 -0.00004 1.96372 A16 1.84962 -0.00002 -0.00008 -0.00025 -0.00033 1.84929 A17 1.91455 0.00000 -0.00032 0.00011 -0.00021 1.91434 A18 1.91682 0.00000 0.00006 -0.00005 0.00001 1.91683 A19 1.92170 0.00000 -0.00011 -0.00006 -0.00017 1.92153 A20 1.91185 0.00000 -0.00004 0.00001 -0.00003 1.91181 A21 1.93472 -0.00002 0.00017 0.00015 0.00032 1.93504 A22 1.85616 -0.00001 0.00007 -0.00015 -0.00008 1.85607 A23 1.92473 0.00002 -0.00005 0.00002 -0.00003 1.92470 A24 1.91306 0.00000 -0.00004 0.00001 -0.00002 1.91303 A25 1.93501 0.00000 0.00029 -0.00009 0.00020 1.93521 A26 1.92156 0.00000 -0.00021 0.00002 -0.00019 1.92137 A27 1.91202 -0.00001 -0.00007 -0.00017 -0.00024 1.91178 A28 1.92459 0.00001 -0.00007 0.00017 0.00010 1.92469 A29 1.91295 0.00001 -0.00005 0.00015 0.00010 1.91305 A30 1.85606 -0.00001 0.00010 -0.00008 0.00002 1.85608 D1 -0.73514 0.00000 -0.00119 -0.00148 -0.00266 -0.73781 D2 1.28188 -0.00001 -0.00119 -0.00174 -0.00293 1.27895 D3 -2.87614 -0.00001 -0.00092 -0.00154 -0.00246 -2.87860 D4 2.42254 0.00000 -0.00089 -0.00165 -0.00254 2.42000 D5 -1.84363 -0.00001 -0.00089 -0.00191 -0.00281 -1.84643 D6 0.28154 -0.00001 -0.00062 -0.00172 -0.00234 0.27920 D7 0.00758 0.00001 0.00075 0.00010 0.00085 0.00843 D8 3.13153 0.00002 0.00061 0.00028 0.00089 3.13242 D9 3.13203 0.00001 0.00043 0.00028 0.00072 3.13275 D10 -0.02720 0.00001 0.00029 0.00047 0.00076 -0.02644 D11 -2.90966 0.00000 0.00086 0.00150 0.00237 -2.90729 D12 1.33819 0.00001 0.00087 0.00171 0.00259 1.34078 D13 -0.77510 0.00001 0.00084 0.00159 0.00243 -0.77267 D14 1.22903 0.00000 0.00116 0.00156 0.00272 1.23175 D15 -0.80631 0.00001 0.00117 0.00177 0.00294 -0.80337 D16 -2.91960 0.00002 0.00114 0.00165 0.00279 -2.91681 D17 -0.79667 0.00000 0.00117 0.00164 0.00281 -0.79386 D18 -2.83201 0.00001 0.00118 0.00185 0.00303 -2.82897 D19 1.33789 0.00001 0.00115 0.00173 0.00288 1.34077 D20 2.41762 0.00001 -0.00049 0.00113 0.00064 2.41826 D21 -1.84848 -0.00001 -0.00037 0.00093 0.00056 -1.84792 D22 0.27706 -0.00001 -0.00017 0.00095 0.00079 0.27784 D23 -0.74053 0.00001 -0.00062 0.00130 0.00068 -0.73985 D24 1.27656 -0.00001 -0.00051 0.00110 0.00060 1.27716 D25 -2.88109 0.00000 -0.00030 0.00113 0.00083 -2.88026 D26 -0.77077 0.00000 0.00034 -0.00097 -0.00063 -0.77140 D27 -2.90525 -0.00001 0.00038 -0.00114 -0.00076 -2.90601 D28 1.34269 0.00001 0.00042 -0.00095 -0.00053 1.34216 D29 -2.91460 -0.00001 0.00040 -0.00111 -0.00071 -2.91531 D30 1.23411 -0.00002 0.00044 -0.00128 -0.00085 1.23326 D31 -0.80114 0.00000 0.00048 -0.00110 -0.00062 -0.80176 D32 1.34241 0.00002 0.00064 -0.00085 -0.00021 1.34220 D33 -0.79207 0.00000 0.00068 -0.00102 -0.00034 -0.79241 D34 -2.82731 0.00002 0.00072 -0.00083 -0.00011 -2.82743 D35 1.03661 -0.00001 -0.00070 -0.00035 -0.00105 1.03556 D36 -3.11385 -0.00001 -0.00082 -0.00027 -0.00108 -3.11494 D37 -1.07630 0.00000 -0.00077 -0.00017 -0.00094 -1.07724 D38 -3.11378 -0.00001 -0.00076 -0.00031 -0.00107 -3.11484 D39 -0.98106 -0.00001 -0.00088 -0.00023 -0.00110 -0.98216 D40 1.05650 0.00000 -0.00082 -0.00013 -0.00096 1.05554 D41 -1.07596 -0.00001 -0.00073 -0.00047 -0.00120 -1.07716 D42 1.05676 0.00000 -0.00085 -0.00039 -0.00124 1.05552 D43 3.09431 0.00000 -0.00080 -0.00030 -0.00109 3.09322 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005309 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-2.480593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279796 0.941228 0.202870 2 1 0 -0.630060 1.535455 0.265635 3 6 0 1.548355 1.696196 0.473654 4 1 0 1.515656 2.684898 -0.025103 5 1 0 1.610349 1.905670 1.562435 6 6 0 0.246531 -0.365701 -0.076867 7 1 0 -0.691085 -0.887132 -0.260856 8 6 0 1.476382 -1.219448 -0.184207 9 1 0 1.302024 -2.199355 0.302606 10 1 0 1.661987 -1.440033 -1.256485 11 6 0 2.799204 0.927289 0.018591 12 1 0 3.706406 1.392505 0.444015 13 1 0 2.898547 0.999834 -1.081618 14 6 0 2.714403 -0.548248 0.431876 15 1 0 3.629613 -1.085172 0.124354 16 1 0 2.665358 -0.622794 1.535300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088523 0.000000 3 C 1.500847 2.194220 0.000000 4 H 2.149350 2.451498 1.107862 0.000000 5 H 2.132823 2.614992 1.110480 1.770999 0.000000 6 C 1.336945 2.121347 2.499847 3.304468 3.115515 7 H 2.121450 2.479888 3.496881 4.205316 4.052250 8 C 2.500033 3.496991 2.989806 3.907783 3.582606 9 H 3.304264 4.205131 3.907077 4.899894 4.305051 10 H 3.116180 4.052636 3.583605 4.307293 4.375238 11 C 2.526177 3.491525 1.537180 2.176831 2.180381 12 H 3.464600 4.342486 2.179516 2.586452 2.430567 13 H 2.917397 3.814846 2.174123 2.422407 3.077500 14 C 2.863266 3.943968 2.529613 3.478370 2.918701 15 H 3.915832 5.003245 3.491368 4.324879 3.884667 16 H 3.148403 4.138824 2.784331 3.833731 2.739874 6 7 8 9 10 6 C 0.000000 7 H 1.088515 0.000000 8 C 1.500979 2.194133 0.000000 9 H 2.149501 2.451918 1.107974 0.000000 10 H 2.132886 2.614177 1.110354 1.771132 0.000000 11 C 2.863054 3.943644 2.529717 3.478235 2.919469 12 H 3.915781 5.003150 3.491413 4.324640 3.885180 13 H 3.147602 4.137602 2.784441 3.834028 2.740914 14 C 2.526368 3.491713 1.537128 2.176621 2.180234 15 H 3.464589 4.342354 2.179368 2.586668 2.429855 16 H 2.918202 3.815987 2.174021 2.421520 3.077125 11 12 13 14 15 11 C 0.000000 12 H 1.104729 0.000000 13 H 1.107064 1.770419 0.000000 14 C 1.534668 2.179619 2.172816 0.000000 15 H 2.179625 2.499393 2.517156 1.104748 0.000000 16 H 2.172804 2.517163 3.087969 1.107026 1.770409 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 -0.668142 -1.306538 0.043697 2 1 0 -1.238801 -2.232583 0.084577 3 6 0 -1.490497 -0.053056 0.114813 4 1 0 -2.395220 -0.156150 -0.516224 5 1 0 -1.857093 0.071496 1.155611 6 6 0 0.665928 -1.307594 -0.043936 7 1 0 1.235229 -2.234423 -0.085763 8 6 0 1.490523 -0.055379 -0.114208 9 1 0 2.394226 -0.159866 0.518255 10 1 0 1.858603 0.068460 -1.154432 11 6 0 -0.700074 1.194221 -0.312332 12 1 0 -1.247856 2.108586 -0.021992 13 1 0 -0.615390 1.218946 -1.415875 14 6 0 0.701903 1.193329 0.311902 15 1 0 1.251169 2.106593 0.020828 16 1 0 0.617287 1.219045 1.415390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111922 4.5412600 2.5447703 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 146.4414513883 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000007 -0.000297 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) = -0.618501704992E-02 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9997 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 -0.000011421 0.000003447 0.000018413 2 1 0.000008259 -0.000005689 0.000005702 3 6 0.000006203 -0.000011552 -0.000015335 4 1 0.000002222 -0.000002619 -0.000001050 5 1 0.000004945 0.000008484 0.000001917 6 6 0.000061349 -0.000077875 -0.000049498 7 1 -0.000001344 0.000017207 0.000009647 8 6 -0.000075977 0.000028216 0.000099142 9 1 -0.000013088 0.000038105 -0.000039580 10 1 -0.000000467 -0.000022982 -0.000048676 11 6 -0.000016363 -0.000018980 0.000011661 12 1 -0.000003184 -0.000002640 -0.000000929 13 1 0.000004446 -0.000000024 0.000011750 14 6 0.000021152 0.000030887 -0.000020195 15 1 0.000002866 0.000010865 0.000007742 16 1 0.000010402 0.000005150 0.000009291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099142 RMS 0.000028667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079565 RMS 0.000014168 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -2.82D-07 DEPred=-2.48D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.14D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00295 0.00863 0.01503 0.02382 Eigenvalues --- 0.03044 0.03458 0.04082 0.04250 0.04590 Eigenvalues --- 0.04833 0.05382 0.05761 0.07627 0.08060 Eigenvalues --- 0.08539 0.09427 0.09575 0.11514 0.11779 Eigenvalues --- 0.12324 0.15288 0.16018 0.17991 0.18579 Eigenvalues --- 0.21438 0.28429 0.29644 0.30502 0.31334 Eigenvalues --- 0.32382 0.32748 0.32866 0.32994 0.33048 Eigenvalues --- 0.33353 0.34929 0.35290 0.35744 0.38247 Eigenvalues --- 0.57512 0.65661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.95180246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22956 -0.15575 -0.14868 0.05612 0.01875 Iteration 1 RMS(Cart)= 0.00051148 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00001 0.00000 -0.00002 -0.00002 2.05699 R2 2.83619 0.00000 -0.00001 -0.00001 -0.00003 2.83616 R3 2.52646 0.00001 0.00001 -0.00001 0.00001 2.52647 R4 2.09356 0.00000 0.00006 -0.00002 0.00004 2.09360 R5 2.09850 0.00000 -0.00001 0.00001 0.00000 2.09850 R6 2.90485 -0.00002 -0.00002 -0.00003 -0.00005 2.90480 R7 2.05700 -0.00001 0.00006 -0.00006 0.00000 2.05699 R8 2.83644 -0.00008 -0.00014 -0.00003 -0.00017 2.83627 R9 2.09377 -0.00005 -0.00007 -0.00005 -0.00013 2.09364 R10 2.09827 0.00005 0.00009 0.00007 0.00016 2.09842 R11 2.90475 0.00004 0.00006 0.00001 0.00007 2.90483 R12 2.08764 0.00000 -0.00002 0.00002 0.00000 2.08764 R13 2.09205 -0.00001 -0.00003 -0.00001 -0.00004 2.09201 R14 2.90010 -0.00003 0.00001 -0.00010 -0.00009 2.90002 R15 2.08767 -0.00001 0.00003 -0.00004 -0.00001 2.08766 R16 2.09198 0.00001 0.00003 0.00000 0.00003 2.09200 A1 2.00588 0.00000 -0.00003 -0.00003 -0.00006 2.00582 A2 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A3 2.15378 0.00000 0.00003 0.00004 0.00007 2.15385 A4 1.92064 0.00000 -0.00006 -0.00006 -0.00012 1.92052 A5 1.89544 0.00001 -0.00003 0.00010 0.00007 1.89550 A6 1.96358 0.00000 0.00018 0.00001 0.00019 1.96377 A7 1.84908 0.00000 -0.00004 -0.00001 -0.00005 1.84903 A8 1.91468 0.00000 -0.00005 -0.00004 -0.00009 1.91459 A9 1.91684 0.00000 -0.00001 0.00000 -0.00001 1.91684 A10 2.12360 -0.00002 -0.00005 -0.00007 -0.00011 2.12349 A11 2.15388 0.00000 -0.00003 -0.00003 -0.00005 2.15382 A12 2.00559 0.00002 0.00007 0.00010 0.00017 2.00576 A13 1.92057 -0.00002 0.00004 -0.00002 0.00002 1.92059 A14 1.89549 0.00000 0.00007 -0.00003 0.00004 1.89553 A15 1.96372 0.00001 0.00007 -0.00006 0.00001 1.96373 A16 1.84929 -0.00001 -0.00019 -0.00002 -0.00022 1.84908 A17 1.91434 0.00002 0.00007 0.00009 0.00015 1.91450 A18 1.91683 0.00000 -0.00007 0.00005 -0.00002 1.91681 A19 1.92153 0.00000 -0.00009 0.00002 -0.00007 1.92146 A20 1.91181 0.00000 0.00003 -0.00001 0.00002 1.91183 A21 1.93504 0.00000 0.00012 0.00004 0.00016 1.93521 A22 1.85607 0.00000 -0.00003 -0.00001 -0.00005 1.85602 A23 1.92470 0.00000 -0.00004 -0.00001 -0.00005 1.92465 A24 1.91303 0.00000 0.00000 -0.00003 -0.00002 1.91301 A25 1.93521 0.00000 0.00012 -0.00008 0.00004 1.93525 A26 1.92137 0.00001 -0.00002 0.00007 0.00005 1.92143 A27 1.91178 0.00001 -0.00002 0.00006 0.00004 1.91182 A28 1.92469 0.00000 -0.00007 0.00002 -0.00006 1.92463 A29 1.91305 0.00000 0.00003 -0.00005 -0.00003 1.91303 A30 1.85608 0.00000 -0.00005 -0.00001 -0.00005 1.85603 D1 -0.73781 0.00000 -0.00038 -0.00069 -0.00106 -0.73887 D2 1.27895 0.00000 -0.00048 -0.00068 -0.00115 1.27780 D3 -2.87860 0.00000 -0.00040 -0.00059 -0.00099 -2.87959 D4 2.42000 -0.00001 -0.00038 -0.00073 -0.00111 2.41889 D5 -1.84643 0.00000 -0.00048 -0.00072 -0.00120 -1.84763 D6 0.27920 -0.00001 -0.00040 -0.00064 -0.00104 0.27817 D7 0.00843 0.00000 -0.00008 0.00015 0.00007 0.00850 D8 3.13242 0.00001 -0.00003 0.00041 0.00038 3.13280 D9 3.13275 0.00000 -0.00008 0.00020 0.00012 3.13287 D10 -0.02644 0.00001 -0.00003 0.00046 0.00043 -0.02601 D11 -2.90729 0.00000 0.00069 0.00027 0.00096 -2.90633 D12 1.34078 0.00000 0.00077 0.00028 0.00105 1.34182 D13 -0.77267 0.00000 0.00066 0.00030 0.00096 -0.77171 D14 1.23175 0.00000 0.00067 0.00037 0.00105 1.23280 D15 -0.80337 0.00000 0.00075 0.00038 0.00114 -0.80223 D16 -2.91681 0.00000 0.00065 0.00040 0.00105 -2.91576 D17 -0.79386 0.00000 0.00076 0.00041 0.00116 -0.79269 D18 -2.82897 0.00000 0.00083 0.00042 0.00125 -2.82772 D19 1.34077 0.00000 0.00073 0.00043 0.00116 1.34193 D20 2.41826 0.00001 0.00036 0.00010 0.00046 2.41872 D21 -1.84792 -0.00001 0.00019 0.00004 0.00023 -1.84769 D22 0.27784 -0.00001 0.00019 0.00004 0.00024 0.27808 D23 -0.73985 0.00002 0.00040 0.00034 0.00075 -0.73910 D24 1.27716 -0.00001 0.00024 0.00028 0.00052 1.27768 D25 -2.88026 0.00000 0.00024 0.00029 0.00053 -2.87973 D26 -0.77140 0.00000 0.00007 -0.00032 -0.00025 -0.77165 D27 -2.90601 0.00000 0.00009 -0.00033 -0.00024 -2.90625 D28 1.34216 0.00000 0.00017 -0.00040 -0.00023 1.34193 D29 -2.91531 0.00000 -0.00008 -0.00031 -0.00039 -2.91571 D30 1.23326 0.00000 -0.00006 -0.00033 -0.00039 1.23287 D31 -0.80176 0.00000 0.00002 -0.00039 -0.00038 -0.80213 D32 1.34220 0.00000 0.00016 -0.00036 -0.00021 1.34200 D33 -0.79241 0.00000 0.00017 -0.00038 -0.00020 -0.79261 D34 -2.82743 0.00000 0.00025 -0.00044 -0.00019 -2.82762 D35 1.03556 0.00000 -0.00055 0.00016 -0.00039 1.03517 D36 -3.11494 0.00000 -0.00054 0.00020 -0.00034 -3.11527 D37 -1.07724 -0.00001 -0.00062 0.00017 -0.00045 -1.07769 D38 -3.11484 0.00000 -0.00061 0.00021 -0.00040 -3.11525 D39 -0.98216 0.00001 -0.00060 0.00025 -0.00035 -0.98251 D40 1.05554 0.00000 -0.00068 0.00022 -0.00046 1.05508 D41 -1.07716 0.00000 -0.00067 0.00016 -0.00051 -1.07767 D42 1.05552 0.00000 -0.00066 0.00021 -0.00045 1.05507 D43 3.09322 -0.00001 -0.00074 0.00018 -0.00056 3.09266 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002186 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-4.577362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279768 0.941083 0.203175 2 1 0 -0.630113 1.535190 0.266529 3 6 0 1.548331 1.696243 0.473331 4 1 0 1.515507 2.684544 -0.026260 5 1 0 1.610370 1.906690 1.561920 6 6 0 0.246489 -0.365811 -0.076744 7 1 0 -0.691225 -0.887197 -0.260343 8 6 0 1.476318 -1.219395 -0.184401 9 1 0 1.301993 -2.199509 0.301857 10 1 0 1.661951 -1.439656 -1.256828 11 6 0 2.799301 0.927237 0.018852 12 1 0 3.706299 1.392376 0.444796 13 1 0 2.899269 0.999905 -1.081269 14 6 0 2.714351 -0.548314 0.431884 15 1 0 3.629591 -1.085192 0.124386 16 1 0 2.665265 -0.623002 1.535312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 C 1.500834 2.194157 0.000000 4 H 2.149266 2.451617 1.107883 0.000000 5 H 2.132859 2.614539 1.110479 1.770980 0.000000 6 C 1.336950 2.121338 2.499888 3.304182 3.116032 7 H 2.121387 2.479775 3.496863 4.204972 4.052627 8 C 2.499922 3.496874 2.989773 3.907337 3.583297 9 H 3.304240 4.205028 3.907297 4.899716 4.306243 10 H 3.116080 4.052639 3.583326 4.306363 4.375618 11 C 2.526304 3.491680 1.537156 2.176761 2.180354 12 H 3.464558 4.342424 2.179444 2.586728 2.430104 13 H 2.918055 3.815708 2.174098 2.421952 3.077332 14 C 2.863181 3.943828 2.529696 3.478289 2.919384 15 H 3.915777 5.003167 3.491388 4.324691 3.885243 16 H 3.148261 4.138493 2.784644 3.834098 2.740959 6 7 8 9 10 6 C 0.000000 7 H 1.088513 0.000000 8 C 1.500891 2.194166 0.000000 9 H 2.149389 2.451765 1.107908 0.000000 10 H 2.132902 2.614504 1.110439 1.771001 0.000000 11 C 2.863208 3.943842 2.529748 3.478299 2.919436 12 H 3.915802 5.003188 3.491425 4.324668 3.885265 13 H 3.148252 4.138444 2.784682 3.834133 2.741028 14 C 2.526332 3.491700 1.537167 2.176719 2.180318 15 H 3.464583 4.342427 2.179437 2.586679 2.430021 16 H 2.918107 3.815783 2.174095 2.421837 3.077272 11 12 13 14 15 11 C 0.000000 12 H 1.104730 0.000000 13 H 1.107042 1.770368 0.000000 14 C 1.534622 2.179542 2.172742 0.000000 15 H 2.179539 2.499377 2.516863 1.104742 0.000000 16 H 2.172754 2.516888 3.087893 1.107041 1.770383 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 -0.667108 -1.307025 0.043890 2 1 0 -1.237053 -2.233475 0.085293 3 6 0 -1.490486 -0.054198 0.114433 4 1 0 -2.394600 -0.158074 -0.517386 5 1 0 -1.858128 0.070005 1.154903 6 6 0 0.666956 -1.307120 -0.043902 7 1 0 1.236840 -2.233603 -0.085400 8 6 0 1.490516 -0.054343 -0.114403 9 1 0 2.394568 -0.158206 0.517548 10 1 0 1.858224 0.069847 -1.154807 11 6 0 -0.700962 1.193853 -0.312024 12 1 0 -1.249415 2.107629 -0.021092 13 1 0 -0.616429 1.219344 -1.415539 14 6 0 0.701058 1.193785 0.311997 15 1 0 1.249608 2.107501 0.021014 16 1 0 0.616545 1.219323 1.415513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111043 4.5413307 2.5446947 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 146.4411539887 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:\exercise\E1optProductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000005 -0.000367 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) = -0.618507761658E-02 A.U. after 8 cycles NFock= 7 Conv=0.54D-08 -V/T= 0.9997 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 -0.000007292 0.000002596 0.000012762 2 1 0.000001331 -0.000001460 -0.000000153 3 6 0.000000794 0.000007486 -0.000007646 4 1 0.000001437 -0.000001883 0.000002326 5 1 0.000000971 0.000002084 0.000003180 6 6 0.000028182 -0.000036783 -0.000021183 7 1 0.000001737 0.000007008 0.000003851 8 6 -0.000015412 0.000014889 0.000036806 9 1 -0.000007368 0.000015290 -0.000011585 10 1 -0.000001881 -0.000006148 -0.000017965 11 6 -0.000009050 -0.000008459 0.000002557 12 1 0.000003662 0.000000653 -0.000000251 13 1 0.000001253 0.000000940 -0.000002900 14 6 -0.000000485 0.000001222 -0.000006244 15 1 0.000000338 0.000001788 0.000003864 16 1 0.000001780 0.000000777 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036806 RMS 0.000011073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034802 RMS 0.000005322 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -6.06D-08 DEPred=-4.58D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.74D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00315 0.00844 0.01512 0.02360 Eigenvalues --- 0.03015 0.03395 0.04058 0.04192 0.04547 Eigenvalues --- 0.04837 0.05337 0.05737 0.07610 0.08063 Eigenvalues --- 0.08572 0.09385 0.09550 0.11031 0.11701 Eigenvalues --- 0.12267 0.14867 0.16026 0.17913 0.18635 Eigenvalues --- 0.21373 0.28515 0.29589 0.30253 0.31073 Eigenvalues --- 0.32326 0.32491 0.32921 0.32952 0.33075 Eigenvalues --- 0.33185 0.34959 0.35156 0.35480 0.37758 Eigenvalues --- 0.53174 0.64599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.76607194D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39438 -0.38696 -0.06513 0.07158 -0.01388 Iteration 1 RMS(Cart)= 0.00009128 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00001 0.00000 -0.00001 2.05698 R2 2.83616 0.00000 0.00000 0.00001 0.00001 2.83618 R3 2.52647 0.00001 0.00002 0.00001 0.00002 2.52649 R4 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 R5 2.09850 0.00000 0.00002 -0.00001 0.00001 2.09851 R6 2.90480 0.00000 0.00001 -0.00001 0.00000 2.90481 R7 2.05699 -0.00001 -0.00002 0.00000 -0.00002 2.05697 R8 2.83627 -0.00003 -0.00006 -0.00002 -0.00008 2.83619 R9 2.09364 -0.00002 -0.00008 0.00002 -0.00006 2.09358 R10 2.09842 0.00002 0.00009 0.00000 0.00009 2.09851 R11 2.90483 0.00000 0.00000 -0.00002 -0.00002 2.90481 R12 2.08764 0.00000 0.00001 0.00000 0.00001 2.08765 R13 2.09201 0.00000 -0.00001 0.00002 0.00001 2.09201 R14 2.90002 0.00000 -0.00001 0.00000 -0.00001 2.90001 R15 2.08766 0.00000 -0.00001 0.00000 -0.00001 2.08765 R16 2.09200 0.00000 0.00001 0.00000 0.00001 2.09202 A1 2.00582 0.00000 -0.00002 0.00002 0.00000 2.00582 A2 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A3 2.15385 0.00000 0.00001 -0.00001 0.00000 2.15385 A4 1.92052 0.00000 -0.00001 0.00002 0.00001 1.92053 A5 1.89550 0.00000 0.00001 0.00001 0.00002 1.89553 A6 1.96377 -0.00001 0.00001 -0.00003 -0.00001 1.96375 A7 1.84903 0.00000 -0.00003 0.00000 -0.00002 1.84900 A8 1.91459 0.00000 0.00001 0.00000 0.00001 1.91460 A9 1.91684 0.00000 0.00000 0.00000 -0.00001 1.91683 A10 2.12349 -0.00001 -0.00005 -0.00003 -0.00007 2.12341 A11 2.15382 0.00000 -0.00002 0.00002 0.00000 2.15383 A12 2.00576 0.00000 0.00007 0.00000 0.00007 2.00583 A13 1.92059 -0.00001 -0.00001 -0.00004 -0.00005 1.92055 A14 1.89553 0.00000 -0.00002 0.00002 -0.00001 1.89553 A15 1.96373 0.00000 -0.00001 0.00001 0.00001 1.96374 A16 1.84908 0.00000 -0.00006 -0.00001 -0.00007 1.84900 A17 1.91450 0.00001 0.00010 0.00000 0.00010 1.91459 A18 1.91681 0.00000 0.00000 0.00002 0.00002 1.91683 A19 1.92146 0.00000 0.00001 -0.00001 0.00000 1.92147 A20 1.91183 0.00000 0.00001 0.00000 0.00000 1.91184 A21 1.93521 0.00000 0.00001 0.00000 0.00001 1.93522 A22 1.85602 0.00000 -0.00003 0.00000 -0.00003 1.85599 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A25 1.93525 0.00000 -0.00005 0.00001 -0.00004 1.93521 A26 1.92143 0.00000 0.00005 -0.00001 0.00004 1.92147 A27 1.91182 0.00000 0.00002 0.00000 0.00002 1.91183 A28 1.92463 0.00000 0.00002 0.00000 0.00002 1.92465 A29 1.91303 0.00000 0.00000 0.00000 0.00000 1.91303 A30 1.85603 0.00000 -0.00003 0.00000 -0.00004 1.85600 D1 -0.73887 0.00000 -0.00020 0.00007 -0.00013 -0.73900 D2 1.27780 0.00000 -0.00023 0.00009 -0.00014 1.27766 D3 -2.87959 0.00000 -0.00022 0.00008 -0.00014 -2.87973 D4 2.41889 0.00000 -0.00026 0.00000 -0.00026 2.41863 D5 -1.84763 0.00000 -0.00029 0.00002 -0.00027 -1.84790 D6 0.27817 0.00000 -0.00028 0.00001 -0.00027 0.27790 D7 0.00850 0.00000 -0.00006 0.00001 -0.00004 0.00846 D8 3.13280 0.00000 0.00008 0.00005 0.00013 3.13293 D9 3.13287 0.00000 0.00001 0.00009 0.00010 3.13296 D10 -0.02601 0.00000 0.00014 0.00012 0.00027 -0.02575 D11 -2.90633 0.00000 0.00014 -0.00006 0.00008 -2.90625 D12 1.34182 0.00000 0.00017 -0.00005 0.00011 1.34194 D13 -0.77171 0.00000 0.00016 -0.00007 0.00009 -0.77162 D14 1.23280 0.00000 0.00014 -0.00007 0.00007 1.23287 D15 -0.80223 0.00000 0.00016 -0.00006 0.00010 -0.80213 D16 -2.91576 0.00000 0.00015 -0.00007 0.00008 -2.91568 D17 -0.79269 0.00000 0.00017 -0.00007 0.00010 -0.79259 D18 -2.82772 0.00000 0.00019 -0.00006 0.00013 -2.82759 D19 1.34193 0.00000 0.00018 -0.00007 0.00011 1.34204 D20 2.41872 0.00000 0.00022 -0.00021 0.00002 2.41873 D21 -1.84769 -0.00001 0.00013 -0.00023 -0.00010 -1.84779 D22 0.27808 0.00000 0.00011 -0.00018 -0.00008 0.27801 D23 -0.73910 0.00001 0.00035 -0.00017 0.00018 -0.73893 D24 1.27768 0.00000 0.00026 -0.00020 0.00006 1.27774 D25 -2.87973 0.00000 0.00023 -0.00015 0.00008 -2.87965 D26 -0.77165 0.00000 -0.00020 0.00012 -0.00008 -0.77172 D27 -2.90625 0.00000 -0.00022 0.00012 -0.00010 -2.90635 D28 1.34193 0.00000 -0.00022 0.00013 -0.00009 1.34183 D29 -2.91571 0.00000 -0.00025 0.00016 -0.00009 -2.91580 D30 1.23287 0.00000 -0.00028 0.00016 -0.00011 1.23276 D31 -0.80213 0.00000 -0.00028 0.00017 -0.00011 -0.80224 D32 1.34200 0.00000 -0.00023 0.00017 -0.00007 1.34193 D33 -0.79261 0.00000 -0.00026 0.00017 -0.00009 -0.79270 D34 -2.82762 0.00000 -0.00026 0.00018 -0.00008 -2.82770 D35 1.03517 0.00000 0.00006 0.00001 0.00007 1.03524 D36 -3.11527 0.00000 0.00010 0.00001 0.00010 -3.11517 D37 -1.07769 0.00000 0.00007 0.00000 0.00007 -1.07762 D38 -3.11525 0.00000 0.00008 0.00000 0.00008 -3.11517 D39 -0.98251 0.00000 0.00012 0.00000 0.00012 -0.98239 D40 1.05508 0.00000 0.00009 -0.00001 0.00009 1.05516 D41 -1.07767 0.00000 0.00004 0.00001 0.00005 -1.07762 D42 1.05507 0.00000 0.00008 0.00000 0.00009 1.05516 D43 3.09266 0.00000 0.00005 0.00000 0.00005 3.09271 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-6.430394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3369 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1079 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1105 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5372 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1104 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9249 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6619 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.4065 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.0376 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6043 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.5155 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9413 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.6981 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.8267 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.6668 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.4051 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9214 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.042 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6061 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5135 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9442 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6927 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8254 -DE/DX = 0.0 ! ! A19 A(3,11,12) 110.0917 -DE/DX = 0.0 ! ! A20 A(3,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(3,11,14) 110.8791 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3423 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2741 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6074 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8819 -DE/DX = 0.0 ! ! A26 A(8,14,15) 110.0895 -DE/DX = 0.0 ! ! A27 A(8,14,16) 109.539 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2731 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3427 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -42.3339 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 73.2123 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -164.9884 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 138.5923 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -105.8615 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 15.9379 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.4869 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.4964 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.5 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -1.4905 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -166.5206 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 76.8808 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -44.2158 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 70.6342 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -45.9644 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -167.061 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -45.4179 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -162.0164 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 76.8869 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 138.5822 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -105.8647 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 15.933 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3474 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2057 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9966 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2122 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -166.5161 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 76.8867 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0576 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 70.6384 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -45.9588 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8907 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -45.4133 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -162.0105 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 59.3109 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) -178.4921 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -61.747 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -178.4905 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2935 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4515 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -61.7459 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4511 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279768 0.941083 0.203175 2 1 0 -0.630113 1.535190 0.266529 3 6 0 1.548331 1.696243 0.473331 4 1 0 1.515507 2.684544 -0.026260 5 1 0 1.610370 1.906690 1.561920 6 6 0 0.246489 -0.365811 -0.076744 7 1 0 -0.691225 -0.887197 -0.260343 8 6 0 1.476318 -1.219395 -0.184401 9 1 0 1.301993 -2.199509 0.301857 10 1 0 1.661951 -1.439656 -1.256828 11 6 0 2.799301 0.927237 0.018852 12 1 0 3.706299 1.392376 0.444796 13 1 0 2.899269 0.999905 -1.081269 14 6 0 2.714351 -0.548314 0.431884 15 1 0 3.629591 -1.085192 0.124386 16 1 0 2.665265 -0.623002 1.535312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 C 1.500834 2.194157 0.000000 4 H 2.149266 2.451617 1.107883 0.000000 5 H 2.132859 2.614539 1.110479 1.770980 0.000000 6 C 1.336950 2.121338 2.499888 3.304182 3.116032 7 H 2.121387 2.479775 3.496863 4.204972 4.052627 8 C 2.499922 3.496874 2.989773 3.907337 3.583297 9 H 3.304240 4.205028 3.907297 4.899716 4.306243 10 H 3.116080 4.052639 3.583326 4.306363 4.375618 11 C 2.526304 3.491680 1.537156 2.176761 2.180354 12 H 3.464558 4.342424 2.179444 2.586728 2.430104 13 H 2.918055 3.815708 2.174098 2.421952 3.077332 14 C 2.863181 3.943828 2.529696 3.478289 2.919384 15 H 3.915777 5.003167 3.491388 4.324691 3.885243 16 H 3.148261 4.138493 2.784644 3.834098 2.740959 6 7 8 9 10 6 C 0.000000 7 H 1.088513 0.000000 8 C 1.500891 2.194166 0.000000 9 H 2.149389 2.451765 1.107908 0.000000 10 H 2.132902 2.614504 1.110439 1.771001 0.000000 11 C 2.863208 3.943842 2.529748 3.478299 2.919436 12 H 3.915802 5.003188 3.491425 4.324668 3.885265 13 H 3.148252 4.138444 2.784682 3.834133 2.741028 14 C 2.526332 3.491700 1.537167 2.176719 2.180318 15 H 3.464583 4.342427 2.179437 2.586679 2.430021 16 H 2.918107 3.815783 2.174095 2.421837 3.077272 11 12 13 14 15 11 C 0.000000 12 H 1.104730 0.000000 13 H 1.107042 1.770368 0.000000 14 C 1.534622 2.179542 2.172742 0.000000 15 H 2.179539 2.499377 2.516863 1.104742 0.000000 16 H 2.172754 2.516888 3.087893 1.107041 1.770383 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 -0.667108 -1.307025 0.043890 2 1 0 -1.237053 -2.233475 0.085293 3 6 0 -1.490486 -0.054198 0.114433 4 1 0 -2.394600 -0.158074 -0.517386 5 1 0 -1.858128 0.070005 1.154903 6 6 0 0.666956 -1.307120 -0.043902 7 1 0 1.236840 -2.233603 -0.085400 8 6 0 1.490516 -0.054343 -0.114403 9 1 0 2.394568 -0.158206 0.517548 10 1 0 1.858224 0.069847 -1.154807 11 6 0 -0.700962 1.193853 -0.312024 12 1 0 -1.249415 2.107629 -0.021092 13 1 0 -0.616429 1.219344 -1.415539 14 6 0 0.701058 1.193785 0.311997 15 1 0 1.249608 2.107501 0.021014 16 1 0 0.616545 1.219323 1.415513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111043 4.5413307 2.5446947 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61393 -0.55265 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256194 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860938 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256193 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860945 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245273 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867558 Mulliken charges: 1 1 C -0.156643 2 H 0.132028 3 C -0.256194 4 H 0.132534 5 H 0.139062 6 C -0.156640 7 H 0.132029 8 C -0.256193 9 H 0.132536 10 H 0.139055 11 C -0.245263 12 H 0.122039 13 H 0.132443 14 C -0.245273 15 H 0.122037 16 H 0.132442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024615 3 C 0.015403 6 C -0.024611 8 C 0.015398 11 C 0.009218 14 C 0.009206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464411539887D+02 E-N=-2.509572599973D+02 KE=-2.116771454066D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H10|MW4015|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.2797682109,0.9410832047,0.2031752523|H,-0.63011319 55,1.5351902357,0.2665285598|C,1.548330635,1.6962432217,0.4733311203|H ,1.5155068944,2.6845435646,-0.0262595886|H,1.6103699526,1.9066903724,1 .5619202494|C,0.246489414,-0.3658110665,-0.0767443816|H,-0.6912251715, -0.887196635,-0.2603427882|C,1.4763176808,-1.219394752,-0.1844007532|H ,1.30199327,-2.199508883,0.3018569852|H,1.6619506692,-1.4396560453,-1. 2568275278|C,2.7993007927,0.9272372901,0.0188524332|H,3.7062992103,1.3 9237571,0.4447959301|H,2.8992692926,0.9999048119,-1.0812689081|C,2.714 3514079,-0.5483143146,0.4318842973|H,3.6295909017,-1.0851916342,0.1243 861977|H,2.6652645951,-0.6230024006,1.5353117921||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0061851|RMSD=5.445e-009|RMSF=1.107e-005|Dipole=0. 1458633,-0.005737,0.0095049|PG=C01 [X(C6H10)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:57:59 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:\exercise\E1optProductPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2797682109,0.9410832047,0.2031752523 H,0,-0.6301131955,1.5351902357,0.2665285598 C,0,1.548330635,1.6962432217,0.4733311203 H,0,1.5155068944,2.6845435646,-0.0262595886 H,0,1.6103699526,1.9066903724,1.5619202494 C,0,0.246489414,-0.3658110665,-0.0767443816 H,0,-0.6912251715,-0.887196635,-0.2603427882 C,0,1.4763176808,-1.219394752,-0.1844007532 H,0,1.30199327,-2.199508883,0.3018569852 H,0,1.6619506692,-1.4396560453,-1.2568275278 C,0,2.7993007927,0.9272372901,0.0188524332 H,0,3.7062992103,1.39237571,0.4447959301 H,0,2.8992692926,0.9999048119,-1.0812689081 C,0,2.7143514079,-0.5483143146,0.4318842973 H,0,3.6295909017,-1.0851916342,0.1243861977 H,0,2.6652645951,-0.6230024006,1.5353117921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3369 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1105 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1104 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9249 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.6619 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.4065 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.0376 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.6043 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 112.5155 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 105.9413 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 109.6981 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 109.8267 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.6668 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 123.4051 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9214 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.042 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.6061 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 112.5135 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9442 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.6927 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.8254 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 110.0917 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 109.54 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 110.8791 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3423 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2741 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6074 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8819 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 110.0895 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 109.539 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2731 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3427 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -42.3339 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 73.2123 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -164.9884 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 138.5923 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -105.8615 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 15.9379 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.4869 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.4964 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 179.5 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -1.4905 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -166.5206 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 76.8808 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -44.2158 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 70.6342 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -45.9644 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -167.061 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -45.4179 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -162.0164 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 76.8869 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 138.5822 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -105.8647 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) 15.933 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -42.3474 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 73.2057 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -164.9966 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -44.2122 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -166.5161 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 76.8867 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.0576 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 70.6384 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -45.9588 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 76.8907 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -45.4133 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -162.0105 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 59.3109 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) -178.4921 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -61.747 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -178.4905 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -56.2935 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4515 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -61.7459 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4511 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 177.1961 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 0.279768 0.941083 0.203175 2 1 0 -0.630113 1.535190 0.266529 3 6 0 1.548331 1.696243 0.473331 4 1 0 1.515507 2.684544 -0.026260 5 1 0 1.610370 1.906690 1.561920 6 6 0 0.246489 -0.365811 -0.076744 7 1 0 -0.691225 -0.887197 -0.260343 8 6 0 1.476318 -1.219395 -0.184401 9 1 0 1.301993 -2.199509 0.301857 10 1 0 1.661951 -1.439656 -1.256828 11 6 0 2.799301 0.927237 0.018852 12 1 0 3.706299 1.392376 0.444796 13 1 0 2.899269 0.999905 -1.081269 14 6 0 2.714351 -0.548314 0.431884 15 1 0 3.629591 -1.085192 0.124386 16 1 0 2.665265 -0.623002 1.535312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 C 1.500834 2.194157 0.000000 4 H 2.149266 2.451617 1.107883 0.000000 5 H 2.132859 2.614539 1.110479 1.770980 0.000000 6 C 1.336950 2.121338 2.499888 3.304182 3.116032 7 H 2.121387 2.479775 3.496863 4.204972 4.052627 8 C 2.499922 3.496874 2.989773 3.907337 3.583297 9 H 3.304240 4.205028 3.907297 4.899716 4.306243 10 H 3.116080 4.052639 3.583326 4.306363 4.375618 11 C 2.526304 3.491680 1.537156 2.176761 2.180354 12 H 3.464558 4.342424 2.179444 2.586728 2.430104 13 H 2.918055 3.815708 2.174098 2.421952 3.077332 14 C 2.863181 3.943828 2.529696 3.478289 2.919384 15 H 3.915777 5.003167 3.491388 4.324691 3.885243 16 H 3.148261 4.138493 2.784644 3.834098 2.740959 6 7 8 9 10 6 C 0.000000 7 H 1.088513 0.000000 8 C 1.500891 2.194166 0.000000 9 H 2.149389 2.451765 1.107908 0.000000 10 H 2.132902 2.614504 1.110439 1.771001 0.000000 11 C 2.863208 3.943842 2.529748 3.478299 2.919436 12 H 3.915802 5.003188 3.491425 4.324668 3.885265 13 H 3.148252 4.138444 2.784682 3.834133 2.741028 14 C 2.526332 3.491700 1.537167 2.176719 2.180318 15 H 3.464583 4.342427 2.179437 2.586679 2.430021 16 H 2.918107 3.815783 2.174095 2.421837 3.077272 11 12 13 14 15 11 C 0.000000 12 H 1.104730 0.000000 13 H 1.107042 1.770368 0.000000 14 C 1.534622 2.179542 2.172742 0.000000 15 H 2.179539 2.499377 2.516863 1.104742 0.000000 16 H 2.172754 2.516888 3.087893 1.107041 1.770383 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 -0.667108 -1.307025 0.043890 2 1 0 -1.237053 -2.233475 0.085293 3 6 0 -1.490486 -0.054198 0.114433 4 1 0 -2.394600 -0.158074 -0.517386 5 1 0 -1.858128 0.070005 1.154903 6 6 0 0.666956 -1.307120 -0.043902 7 1 0 1.236840 -2.233603 -0.085400 8 6 0 1.490516 -0.054343 -0.114403 9 1 0 2.394568 -0.158206 0.517548 10 1 0 1.858224 0.069847 -1.154807 11 6 0 -0.700962 1.193853 -0.312024 12 1 0 -1.249415 2.107629 -0.021092 13 1 0 -0.616429 1.219344 -1.415539 14 6 0 0.701058 1.193785 0.311997 15 1 0 1.249608 2.107501 0.021014 16 1 0 0.616545 1.219323 1.415513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111043 4.5413307 2.5446947 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 146.4411539887 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:\exercise\E1optProductPM6.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) = -0.618507761649E-02 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61393 -0.55265 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256194 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860938 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256193 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860945 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245273 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867558 Mulliken charges: 1 1 C -0.156643 2 H 0.132028 3 C -0.256194 4 H 0.132534 5 H 0.139062 6 C -0.156640 7 H 0.132029 8 C -0.256193 9 H 0.132536 10 H 0.139055 11 C -0.245263 12 H 0.122039 13 H 0.132443 14 C -0.245273 15 H 0.122037 16 H 0.132442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024615 3 C 0.015403 6 C -0.024611 8 C 0.015398 11 C 0.009218 14 C 0.009206 APT charges: 1 1 C -0.129119 2 H 0.139660 3 C -0.292134 4 H 0.134520 5 H 0.132875 6 C -0.129129 7 H 0.139662 8 C -0.292116 9 H 0.134516 10 H 0.132868 11 C -0.217292 12 H 0.113937 13 H 0.117543 14 C -0.217292 15 H 0.113932 16 H 0.117540 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010542 3 C -0.024740 6 C 0.010533 8 C -0.024732 11 C 0.014189 14 C 0.014180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464411539887D+02 E-N=-2.509572599936D+02 KE=-2.116771454105D+01 Exact polarizability: 59.567 -0.001 39.690 -2.189 0.000 28.851 Approx polarizability: 42.263 -0.001 26.399 -1.780 0.000 20.190 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 --- -2.4472 -1.1774 -0.0216 0.0267 0.1998 1.8362 Low frequencies --- 119.3485 243.5632 343.3370 Diagonal vibrational polarizability: 3.6274023 1.9677742 6.5525176 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 -- 119.3484 243.5632 343.3370 Red. masses -- 1.7421 1.7373 1.8425 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8575 0.2427 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 0.02 0.06 0.01 0.02 0.18 2 1 0.03 0.00 0.26 0.00 0.03 0.13 0.05 0.01 0.43 3 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 4 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 5 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 -0.35 0.07 -0.16 6 6 0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 7 1 0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 8 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 9 1 0.15 0.05 -0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 10 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 0.35 0.07 0.17 11 6 0.01 0.04 0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 12 1 0.01 0.00 0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 13 1 0.02 0.21 0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 14 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 15 1 0.01 0.00 0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 16 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 4 5 6 A A A Frequencies -- 469.4632 480.1031 672.1893 Red. masses -- 2.7739 4.2417 1.7010 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2730 0.2504 43.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 2 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 3 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 4 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 5 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 7 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 8 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 9 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 10 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 11 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 12 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 13 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 14 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 15 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 16 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 764.0105 806.1758 918.5060 Red. masses -- 1.3111 1.3468 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2991 6.5387 18.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 2 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 3 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 4 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 5 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 6 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 7 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 8 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 9 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 0.23 -0.03 -0.17 10 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 11 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.05 -0.09 0.13 0.04 12 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 13 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 14 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 15 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 16 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.1968 942.4667 960.7196 Red. masses -- 1.6656 1.5033 1.9407 Frc consts -- 0.8473 0.7867 1.0554 IR Inten -- 5.9419 4.4367 0.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 2 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 3 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 4 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 5 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 6 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 7 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 8 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 9 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 10 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 11 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 12 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 13 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 14 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 15 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 16 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 13 14 15 A A A Frequencies -- 995.0369 1027.8965 1071.6974 Red. masses -- 1.9165 2.1215 2.0041 Frc consts -- 1.1180 1.3207 1.3562 IR Inten -- 15.7960 9.1575 0.9082 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 2 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 3 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 4 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 5 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 6 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 7 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 8 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 9 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 10 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 11 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 12 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 13 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 14 6 0.05 -0.10 -0.02 0.06 0.02 0.03 0.02 0.02 0.12 15 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 16 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 16 17 18 A A A Frequencies -- 1108.9181 1122.2778 1156.1738 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9016 IR Inten -- 4.2306 1.7846 0.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 2 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 3 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 4 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 5 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 6 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 7 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 8 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 9 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 10 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 11 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 12 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 13 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 14 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 15 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 16 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 19 20 21 A A A Frequencies -- 1168.7773 1184.4780 1193.3110 Red. masses -- 1.2397 1.4378 1.3886 Frc consts -- 0.9978 1.1885 1.1651 IR Inten -- 0.1102 1.4575 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 2 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 3 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 4 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 5 1 0.02 -0.26 0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 6 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 8 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 9 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 10 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 11 6 0.05 0.04 -0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 12 1 0.42 0.23 0.07 0.03 0.04 -0.04 0.07 0.02 0.04 13 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 14 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 15 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 16 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 22 23 24 A A A Frequencies -- 1226.0257 1268.1815 1269.7422 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9950 58.6758 0.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 3 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 4 1 0.01 -0.31 0.03 -0.26 0.04 0.41 -0.25 0.04 0.41 5 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 -0.45 -0.04 -0.18 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 8 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 9 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 0.25 0.04 -0.41 10 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 0.45 -0.04 0.18 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 13 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 14 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 16 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5254 1289.0016 1293.2501 Red. masses -- 2.0726 1.1008 1.2394 Frc consts -- 2.0118 1.0776 1.2214 IR Inten -- 0.0413 19.3824 8.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 2 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 3 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 4 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 -0.03 0.10 0.04 5 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 8 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 9 1 0.10 -0.09 -0.12 -0.04 0.02 0.07 -0.03 -0.10 0.04 10 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 11 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 12 1 -0.09 -0.10 0.11 0.04 -0.10 0.48 -0.11 -0.15 0.41 13 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 14 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 15 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.48 -0.11 0.15 0.41 16 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 0.17 0.48 -0.02 28 29 30 A A A Frequencies -- 1308.1630 1323.8377 1344.8344 Red. masses -- 1.8247 1.2997 1.7429 Frc consts -- 1.8398 1.3420 1.8572 IR Inten -- 11.6381 4.0051 25.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 2 1 -0.05 0.06 0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 3 6 -0.02 -0.14 0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 4 1 -0.01 0.21 -0.05 0.01 0.32 -0.06 -0.03 -0.39 0.09 5 1 0.05 0.26 -0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 6 6 -0.01 -0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 -0.05 -0.06 0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 8 6 -0.02 0.14 0.01 -0.01 0.07 0.02 0.02 0.15 0.02 9 1 -0.01 -0.21 -0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 10 1 0.05 -0.26 -0.02 0.00 -0.24 -0.02 0.02 -0.31 -0.03 11 6 0.08 0.08 0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 12 1 -0.28 -0.04 -0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 13 1 -0.37 0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 14 6 0.08 -0.08 0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 15 1 -0.28 0.04 -0.35 0.27 -0.15 0.04 0.24 -0.19 -0.06 16 1 -0.37 -0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3254 1801.1474 2663.7041 Red. masses -- 2.0036 9.2577 1.0776 Frc consts -- 2.1652 17.6950 4.5049 IR Inten -- 1.0924 0.6446 1.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 1 0.44 -0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 3 6 0.07 -0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 4 1 0.05 0.13 -0.05 -0.02 0.19 0.06 -0.29 -0.03 -0.18 5 1 0.03 0.07 -0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 6 6 -0.09 -0.14 0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 1 0.45 0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 0.07 0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 9 1 0.05 -0.13 -0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 10 1 0.03 -0.07 -0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 11 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 1 0.31 0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 13 1 0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 14 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 15 1 0.31 -0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 16 1 0.18 -0.11 0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 34 35 36 A A A Frequencies -- 2665.6266 2678.0401 2686.5739 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5226 4.5901 4.6341 IR Inten -- 26.5329 10.3617 77.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 3 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 4 1 0.35 0.03 0.21 0.28 0.03 0.17 -0.21 -0.02 -0.13 5 1 -0.18 0.06 0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 9 1 0.35 -0.03 0.22 -0.28 0.03 -0.18 -0.21 0.02 -0.13 10 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 11 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 12 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 13 1 0.01 0.01 -0.23 -0.02 -0.03 0.39 0.02 0.03 -0.39 14 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 15 1 0.10 0.17 -0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 16 1 0.01 -0.01 -0.24 0.02 -0.03 -0.39 0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.6431 2740.0823 2743.7314 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6336 IR Inten -- 57.6209 2.5367 25.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 3 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 4 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 5 1 -0.15 0.06 0.44 -0.15 0.06 0.45 0.01 0.00 -0.04 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 8 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 9 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 10 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 -0.01 0.00 0.04 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 12 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.26 0.44 0.15 13 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 15 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.44 -0.15 16 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.46 40 41 42 A A A Frequencies -- 2745.7784 2747.7447 2759.5399 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6930 4.8325 IR Inten -- 83.6468 25.4083 48.9035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 1 0.36 0.57 -0.03 -0.10 -0.17 0.01 0.37 0.59 -0.03 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 4 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 5 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.36 -0.57 -0.03 -0.10 0.17 0.01 -0.37 0.59 0.03 8 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 9 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 10 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 11 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 12 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 13 1 -0.01 0.00 0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 14 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 15 1 0.07 0.11 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 16 1 -0.01 0.00 0.15 -0.04 0.01 0.51 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08241 397.40361 709.21720 X 1.00000 0.00002 -0.00246 Y -0.00002 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71110 4.54133 2.54469 Zero-point vibrational energy 356541.9 (Joules/Mol) 85.21555 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.72 350.43 493.98 675.45 690.76 (Kelvin) 967.13 1099.24 1159.91 1321.52 1336.91 1356.00 1382.26 1431.63 1478.91 1541.93 1595.48 1614.71 1663.47 1681.61 1704.20 1716.91 1763.98 1824.63 1826.87 1846.70 1854.58 1860.70 1882.15 1904.70 1934.91 1948.57 2591.45 3832.47 3835.24 3853.10 3865.38 3940.29 3942.36 3947.61 3950.56 3953.39 3970.36 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725222D-49 -49.139529 -113.147947 Total V=0 0.210780D+14 13.323829 30.679249 Vib (Bot) 0.210948D-61 -61.675825 -142.013834 Vib (Bot) 1 0.171253D+01 0.233639 0.537975 Vib (Bot) 2 0.803736D+00 -0.094887 -0.218484 Vib (Bot) 3 0.539680D+00 -0.267864 -0.616779 Vib (Bot) 4 0.359454D+00 -0.444357 -1.023169 Vib (Bot) 5 0.348325D+00 -0.458016 -1.054620 Vib (V=0) 0.613103D+01 0.787533 1.813363 Vib (V=0) 1 0.228403D+01 0.358702 0.825943 Vib (V=0) 2 0.144657D+01 0.160339 0.369194 Vib (V=0) 3 0.123570D+01 0.091913 0.211638 Vib (V=0) 4 0.111580D+01 0.047586 0.109570 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117625D+06 5.070498 11.675253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007292 0.000002596 0.000012760 2 1 0.000001331 -0.000001460 -0.000000154 3 6 0.000000794 0.000007486 -0.000007647 4 1 0.000001437 -0.000001883 0.000002326 5 1 0.000000971 0.000002084 0.000003180 6 6 0.000028182 -0.000036784 -0.000021179 7 1 0.000001737 0.000007008 0.000003851 8 6 -0.000015412 0.000014889 0.000036806 9 1 -0.000007367 0.000015290 -0.000011585 10 1 -0.000001881 -0.000006148 -0.000017965 11 6 -0.000009049 -0.000008459 0.000002557 12 1 0.000003662 0.000000653 -0.000000251 13 1 0.000001253 0.000000940 -0.000002900 14 6 -0.000000485 0.000001222 -0.000006244 15 1 0.000000338 0.000001788 0.000003864 16 1 0.000001780 0.000000777 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036806 RMS 0.000011073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034802 RMS 0.000005322 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25457 0.25486 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32127 0.36330 0.36526 0.38196 Eigenvalues --- 0.43744 0.71701 Angle between quadratic step and forces= 66.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008605 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 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R2 2.83616 0.00000 0.00000 0.00001 0.00001 2.83618 R3 2.52647 0.00001 0.00000 0.00002 0.00002 2.52649 R4 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 R5 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R6 2.90480 0.00000 0.00000 0.00000 0.00000 2.90481 R7 2.05699 -0.00001 0.00000 -0.00001 -0.00001 2.05698 R8 2.83627 -0.00003 0.00000 -0.00010 -0.00010 2.83618 R9 2.09364 -0.00002 0.00000 -0.00006 -0.00006 2.09358 R10 2.09842 0.00002 0.00000 0.00009 0.00009 2.09851 R11 2.90483 0.00000 0.00000 -0.00002 -0.00002 2.90481 R12 2.08764 0.00000 0.00000 0.00001 0.00001 2.08765 R13 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R14 2.90002 0.00000 0.00000 -0.00001 -0.00001 2.90000 R15 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R16 2.09200 0.00000 0.00000 0.00001 0.00001 2.09202 A1 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A2 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A3 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A4 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A5 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A6 1.96377 -0.00001 0.00000 -0.00003 -0.00003 1.96373 A7 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A8 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A9 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A10 2.12349 -0.00001 0.00000 -0.00009 -0.00009 2.12340 A11 2.15382 0.00000 0.00000 0.00002 0.00002 2.15385 A12 2.00576 0.00000 0.00000 0.00007 0.00007 2.00583 A13 1.92059 -0.00001 0.00000 -0.00006 -0.00006 1.92053 A14 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A15 1.96373 0.00000 0.00000 0.00000 0.00000 1.96373 A16 1.84908 0.00000 0.00000 -0.00007 -0.00007 1.84901 A17 1.91450 0.00001 0.00000 0.00010 0.00010 1.91460 A18 1.91681 0.00000 0.00000 0.00003 0.00003 1.91684 A19 1.92146 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A21 1.93521 0.00000 0.00000 0.00001 0.00001 1.93521 A22 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A25 1.93525 0.00000 0.00000 -0.00004 -0.00004 1.93521 A26 1.92143 0.00000 0.00000 0.00005 0.00005 1.92148 A27 1.91182 0.00000 0.00000 0.00002 0.00002 1.91183 A28 1.92463 0.00000 0.00000 0.00002 0.00002 1.92465 A29 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A30 1.85603 0.00000 0.00000 -0.00004 -0.00004 1.85599 D1 -0.73887 0.00000 0.00000 -0.00011 -0.00011 -0.73898 D2 1.27780 0.00000 0.00000 -0.00011 -0.00011 1.27768 D3 -2.87959 0.00000 0.00000 -0.00011 -0.00011 -2.87970 D4 2.41889 0.00000 0.00000 -0.00025 -0.00025 2.41865 D5 -1.84763 0.00000 0.00000 -0.00024 -0.00024 -1.84788 D6 0.27817 0.00000 0.00000 -0.00024 -0.00024 0.27793 D7 0.00850 0.00000 0.00000 -0.00004 -0.00004 0.00846 D8 3.13280 0.00000 0.00000 0.00017 0.00017 3.13297 D9 3.13287 0.00000 0.00000 0.00011 0.00011 3.13297 D10 -0.02601 0.00000 0.00000 0.00031 0.00031 -0.02570 D11 -2.90633 0.00000 0.00000 0.00002 0.00002 -2.90631 D12 1.34182 0.00000 0.00000 0.00005 0.00005 1.34187 D13 -0.77171 0.00000 0.00000 0.00003 0.00003 -0.77168 D14 1.23280 0.00000 0.00000 0.00002 0.00002 1.23282 D15 -0.80223 0.00000 0.00000 0.00005 0.00005 -0.80218 D16 -2.91576 0.00000 0.00000 0.00003 0.00003 -2.91573 D17 -0.79269 0.00000 0.00000 0.00003 0.00003 -0.79266 D18 -2.82772 0.00000 0.00000 0.00006 0.00006 -2.82766 D19 1.34193 0.00000 0.00000 0.00005 0.00005 1.34198 D20 2.41872 0.00000 0.00000 -0.00007 -0.00007 2.41865 D21 -1.84769 -0.00001 0.00000 -0.00019 -0.00019 -1.84788 D22 0.27808 0.00000 0.00000 -0.00016 -0.00016 0.27793 D23 -0.73910 0.00001 0.00000 0.00012 0.00012 -0.73898 D24 1.27768 0.00000 0.00000 0.00000 0.00000 1.27768 D25 -2.87973 0.00000 0.00000 0.00003 0.00003 -2.87970 D26 -0.77165 0.00000 0.00000 -0.00003 -0.00003 -0.77168 D27 -2.90625 0.00000 0.00000 -0.00006 -0.00006 -2.90631 D28 1.34193 0.00000 0.00000 -0.00006 -0.00006 1.34187 D29 -2.91571 0.00000 0.00000 -0.00002 -0.00002 -2.91573 D30 1.23287 0.00000 0.00000 -0.00005 -0.00005 1.23282 D31 -0.80213 0.00000 0.00000 -0.00005 -0.00005 -0.80218 D32 1.34200 0.00000 0.00000 -0.00002 -0.00002 1.34198 D33 -0.79261 0.00000 0.00000 -0.00005 -0.00005 -0.79266 D34 -2.82762 0.00000 0.00000 -0.00004 -0.00004 -2.82766 D35 1.03517 0.00000 0.00000 0.00009 0.00009 1.03526 D36 -3.11527 0.00000 0.00000 0.00014 0.00014 -3.11513 D37 -1.07769 0.00000 0.00000 0.00010 0.00010 -1.07759 D38 -3.11525 0.00000 0.00000 0.00011 0.00011 -3.11513 D39 -0.98251 0.00000 0.00000 0.00016 0.00016 -0.98235 D40 1.05508 0.00000 0.00000 0.00012 0.00012 1.05520 D41 -1.07767 0.00000 0.00000 0.00008 0.00008 -1.07759 D42 1.05507 0.00000 0.00000 0.00013 0.00013 1.05520 D43 3.09266 0.00000 0.00000 0.00009 0.00009 3.09275 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-8.119028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3369 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1079 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1105 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5372 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5009 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1104 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.107 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9249 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.6619 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.4065 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.0376 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6043 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.5155 -DE/DX = 0.0 ! ! A7 A(4,3,5) 105.9413 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.6981 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.8267 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.6668 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.4051 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9214 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.042 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6061 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5135 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9442 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6927 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8254 -DE/DX = 0.0 ! ! A19 A(3,11,12) 110.0917 -DE/DX = 0.0 ! ! A20 A(3,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(3,11,14) 110.8791 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3423 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2741 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6074 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8819 -DE/DX = 0.0 ! ! A26 A(8,14,15) 110.0895 -DE/DX = 0.0 ! ! A27 A(8,14,16) 109.539 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2731 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6083 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3427 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -42.3339 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 73.2123 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -164.9884 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 138.5923 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -105.8615 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 15.9379 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.4869 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.4964 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.5 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -1.4905 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -166.5206 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 76.8808 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -44.2158 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 70.6342 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -45.9644 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -167.061 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -45.4179 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -162.0164 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 76.8869 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 138.5822 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -105.8647 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 15.933 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3474 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2057 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9966 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2122 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -166.5161 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 76.8867 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0576 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 70.6384 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -45.9588 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8907 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -45.4133 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -162.0105 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 59.3109 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) -178.4921 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -61.747 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -178.4905 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2935 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4515 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -61.7459 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4511 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H10|MW4015|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.2797682109,0.9410832047,0.2031752523|H,-0.630 1131955,1.5351902357,0.2665285598|C,1.548330635,1.6962432217,0.4733311 203|H,1.5155068944,2.6845435646,-0.0262595886|H,1.6103699526,1.9066903 724,1.5619202494|C,0.246489414,-0.3658110665,-0.0767443816|H,-0.691225 1715,-0.887196635,-0.2603427882|C,1.4763176808,-1.219394752,-0.1844007 532|H,1.30199327,-2.199508883,0.3018569852|H,1.6619506692,-1.439656045 3,-1.2568275278|C,2.7993007927,0.9272372901,0.0188524332|H,3.706299210 3,1.39237571,0.4447959301|H,2.8992692926,0.9999048119,-1.0812689081|C, 2.7143514079,-0.5483143146,0.4318842973|H,3.6295909017,-1.0851916342,0 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,0.00003678,0.00002118,-0.00000174,-0.00000701,-0.00000385,0.00001541, -0.00001489,-0.00003681,0.00000737,-0.00001529,0.00001158,0.00000188,0 .00000615,0.00001796,0.00000905,0.00000846,-0.00000256,-0.00000366,-0. 00000065,0.00000025,-0.00000125,-0.00000094,0.00000290,0.00000048,-0.0 0000122,0.00000624,-0.00000034,-0.00000179,-0.00000386,-0.00000178,-0. 00000078,-0.00000258|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:58:06 2017.